data_2pcpx46
_audit_creation_date 2016-11-26
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_publ_contact_author_address ?
_publ_contact_author_email ?
_publ_contact_author_name ''
_publ_contact_author_phone ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
(2009), J. Appl. Cryst. 42, 339-341.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety '0.8(C33 H29 Cl2 N2 Rh), 0.8(C H Cl3)'
_chemical_formula_sum 'C27.20 H24 Cl4 N1.60 Rh0.80'
_chemical_formula_weight 597.41
_chemical_melting_point ?
_chemical_oxdiff_formula C34H31N2Cl2Rh
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Rh' 'Rh' -1.1178 0.9187
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system 'monoclinic'
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 1 21/n 1'
_space_group_name_Hall '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 7.5644(4)
_cell_length_b 22.2101(9)
_cell_length_c 21.1554(11)
_cell_angle_alpha 90
_cell_angle_beta 92.497(5)
_cell_angle_gamma 90
_cell_volume 3550.9(3)
_cell_formula_units_Z 5
_cell_measurement_reflns_used 1897
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 22.7860
_cell_measurement_theta_min 3.4290
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_exptl_absorpt_coefficient_mu 0.882
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.73621
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug 2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour 'metallic orangish orange'
_exptl_crystal_colour_lustre metallic
_exptl_crystal_colour_modifier orangish
_exptl_crystal_colour_primary orange
_exptl_crystal_density_diffrn 1.397
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 1512
_exptl_crystal_size_max 0.21
_exptl_crystal_size_mid 0.18
_exptl_crystal_size_min 0.17
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0686
_diffrn_reflns_av_unetI/netI 0.1191
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 25
_diffrn_reflns_limit_k_min -27
_diffrn_reflns_limit_l_max 26
_diffrn_reflns_limit_l_min -26
_diffrn_reflns_number 17086
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.371
_diffrn_reflns_theta_min 3.033
_diffrn_ambient_temperature 293(2)
_diffrn_detector_area_resol_mean 16.1279
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
1 omega -8.00 18.00 1.0000 16.7300
omega____ theta____ kappa____ phi______frames
- -20.0622 77.0000 0.0000 26
#__ type_ start__ end____ width___ exp.time_
2 omega -4.00 23.00 1.0000 16.7300
omega____ theta____ kappa____ phi______frames
- -20.0622 -99.0000 -90.0000 27
#__ type_ start__ end____ width___ exp.time_
3 omega 14.00 62.00 1.0000 16.7300
omega____ theta____ kappa____ phi______frames
- 22.4059 -99.0000 120.0000 48
#__ type_ start__ end____ width___ exp.time_
4 omega -12.00 59.00 1.0000 16.7300
omega____ theta____ kappa____ phi______frames
- 22.4059 -99.0000 -150.0000 71
#__ type_ start__ end____ width___ exp.time_
5 omega -25.00 89.00 1.0000 16.7300
omega____ theta____ kappa____ phi______frames
- 22.4059 -19.0000 -120.0000 114
;
_diffrn_measurement_device_type 'Xcalibur, Eos, Gemini'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_UB_11 0.0741998000
_diffrn_orient_matrix_UB_12 0.0037527000
_diffrn_orient_matrix_UB_13 -0.0190199000
_diffrn_orient_matrix_UB_21 0.0482062000
_diffrn_orient_matrix_UB_22 -0.0211893000
_diffrn_orient_matrix_UB_23 0.0189988000
_diffrn_orient_matrix_UB_31 -0.0314767000
_diffrn_orient_matrix_UB_32 -0.0235920000
_diffrn_orient_matrix_UB_33 -0.0200595000
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 3718
_reflns_number_total 7255
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 26.32
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug 2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug 2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug 2 2013,16:46:58)
;
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max 0.453
_refine_diff_density_min -0.530
_refine_diff_density_rms 0.071
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.978
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 383
_refine_ls_number_reflns 7255
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.1414
_refine_ls_R_factor_gt 0.0634
_refine_ls_restrained_S_all 0.978
_refine_ls_shift/su_max 0.010
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0406P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1099
_refine_ls_wR_factor_ref 0.1400
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
C3AA(H3AA)
2.b Aromatic/amide H refined with riding coordinates:
C23(H23), C26(H26), C18(H18), C16(H16), C22(H22), C17(H17), C20(H20),
C30(H30), C27(H27), C11(H11), C33(H33), C13(H13), C31(H31), C32(H32), C12(H12)
2.c X=CH2 refined with riding coordinates:
C8(H8A,H8B)
2.d Idealised Me refined as rotating group:
C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.73800(6) 0.12414(2) 0.71527(2) 0.05815(18) Uani 1 1 d . . . . .
Cl0A Cl 0.9232(2) 0.17932(7) 0.79100(8) 0.0719(5) Uani 1 1 d . . . . .
Cl1A Cl 0.9977(2) 0.07005(7) 0.68383(8) 0.0771(5) Uani 1 1 d . . . . .
N2 N 0.6753(6) 0.37355(19) 0.5241(2) 0.0529(12) Uani 1 1 d . . . . .
N1 N 0.7844(6) 0.18787(19) 0.6390(2) 0.0597(13) Uani 1 1 d . . . . .
C21 C 0.7111(7) 0.4640(2) 0.4644(3) 0.0496(14) Uani 1 1 d . . . . .
C14 C 0.7346(7) 0.2822(2) 0.5828(3) 0.0473(14) Uani 1 1 d . . . . .
C15 C 0.6777(7) 0.3431(2) 0.5837(3) 0.0494(14) Uani 1 1 d . . . . .
C24 C 0.7297(7) 0.5278(2) 0.3528(3) 0.0443(13) Uani 1 1 d . . . . .
C25 C 0.7813(7) 0.5547(2) 0.4105(3) 0.0487(14) Uani 1 1 d . . . . .
C29 C 0.7559(7) 0.5719(2) 0.3018(3) 0.0520(15) Uani 1 1 d . . . . .
C19 C 0.7339(7) 0.2468(2) 0.6386(3) 0.0486(14) Uani 1 1 d . . . . .
C23 C 0.6651(7) 0.4697(2) 0.3510(3) 0.0503(14) Uani 1 1 d . . . . .
H23 H 0.628325 0.452132 0.312752 0.060 Uiso 1 1 calc R . . . .
C26 C 0.7716(8) 0.5225(2) 0.4663(3) 0.0591(16) Uani 1 1 d . . . . .
H26 H 0.805711 0.540265 0.504730 0.071 Uiso 1 1 calc R . . . .
C18 C 0.6795(7) 0.2744(2) 0.6951(3) 0.0537(15) Uani 1 1 d . . . . .
H18 H 0.680402 0.252593 0.732663 0.064 Uiso 1 1 calc R . . . .
C16 C 0.6235(8) 0.3669(2) 0.6384(3) 0.0559(15) Uani 1 1 d . . . . .
H16 H 0.583918 0.406546 0.639092 0.067 Uiso 1 1 calc R . . . .
C22 C 0.6559(7) 0.4379(2) 0.4072(3) 0.0511(15) Uani 1 1 d . . . . .
H22 H 0.612389 0.398751 0.406629 0.061 Uiso 1 1 calc R . . . .
C17 C 0.6263(7) 0.3326(2) 0.6941(3) 0.0561(15) Uani 1 1 d . . . . .
H17 H 0.590648 0.350344 0.731303 0.067 Uiso 1 1 calc R . . . .
C28 C 0.8245(7) 0.6242(2) 0.3296(3) 0.0565(15) Uani 1 1 d . . . . .
C20 C 0.7127(8) 0.4289(3) 0.5227(3) 0.0605(16) Uani 1 1 d . . . . .
H20 H 0.742637 0.448234 0.560693 0.073 Uiso 1 1 calc R . . . .
C30 C 0.7266(8) 0.5667(2) 0.2373(3) 0.0604(16) Uani 1 1 d . . . . .
H30 H 0.682871 0.531308 0.219173 0.072 Uiso 1 1 calc R . . . .
C27 C 0.8384(8) 0.6190(2) 0.4001(3) 0.0646(17) Uani 1 1 d . . . . .
H27 H 0.873374 0.647904 0.429856 0.078 Uiso 1 1 calc R . . . .
C11 C 0.8387(9) 0.1653(3) 0.5857(3) 0.0689(19) Uani 1 1 d . . . . .
H11 H 0.874229 0.125177 0.585593 0.083 Uiso 1 1 calc R . . . .
C33 C 0.8639(8) 0.6735(3) 0.2918(4) 0.0720(19) Uani 1 1 d . . . . .
H33 H 0.908858 0.708929 0.309564 0.086 Uiso 1 1 calc R . . . .
C13 C 0.7947(9) 0.2554(3) 0.5267(3) 0.0713(19) Uani 1 1 d . . . . .
H13 H 0.798237 0.277342 0.489342 0.086 Uiso 1 1 calc R . . . .
C31 C 0.7647(9) 0.6163(3) 0.2004(3) 0.074(2) Uani 1 1 d . . . . .
H31 H 0.743543 0.614817 0.156779 0.089 Uiso 1 1 calc R . . . .
C32 C 0.8344(9) 0.6680(3) 0.2284(4) 0.079(2) Uani 1 1 d . . . . .
H32 H 0.861960 0.700340 0.202615 0.095 Uiso 1 1 calc R . . . .
C12 C 0.8463(10) 0.1976(3) 0.5292(3) 0.080(2) Uani 1 1 d . . . . .
H12 H 0.887270 0.179036 0.493231 0.097 Uiso 1 1 calc R . . . .
C4 C 0.4893(9) 0.1318(3) 0.7610(5) 0.086(2) Uani 1 1 d . . . . .
C1AA C 0.4568(9) 0.1235(4) 0.6967(5) 0.094(3) Uani 1 1 d . . . . .
C7 C 0.5861(8) 0.0800(3) 0.7843(4) 0.076(2) Uani 1 1 d . . . . .
C2AA C 0.6073(9) 0.0401(3) 0.7340(4) 0.081(2) Uani 1 1 d . . . . .
C0AA C 0.5306(10) 0.0684(4) 0.6785(4) 0.088(2) Uani 1 1 d . . . . .
C5 C 0.6967(10) -0.0202(3) 0.7393(5) 0.142(4) Uani 1 1 d . . . . .
H5A H 0.723664 -0.034191 0.697927 0.212 Uiso 1 1 calc GR . . . .
H5B H 0.619375 -0.048379 0.758603 0.212 Uiso 1 1 calc GR . . . .
H5C H 0.804133 -0.016451 0.764892 0.212 Uiso 1 1 calc GR . . . .
C6 C 0.6423(10) 0.0704(3) 0.8526(4) 0.115(3) Uani 1 1 d . . . . .
H6A H 0.748307 0.046550 0.855207 0.173 Uiso 1 1 calc GR . . . .
H6B H 0.550111 0.049804 0.873726 0.173 Uiso 1 1 calc GR . . . .
H6C H 0.664501 0.108620 0.872570 0.173 Uiso 1 1 calc GR . . . .
C8 C 0.4204(11) 0.1817(3) 0.7996(5) 0.135(4) Uani 1 1 d . . . . .
H8A H 0.348217 0.211041 0.780751 0.162 Uiso 1 1 calc R . . . .
H8B H 0.449520 0.183522 0.842771 0.162 Uiso 1 1 calc R . . . .
C9 C 0.3523(10) 0.1654(4) 0.6522(5) 0.181(5) Uani 1 1 d . . . . .
H9A H 0.381008 0.206450 0.662673 0.271 Uiso 1 1 calc GR . . . .
H9B H 0.227999 0.158920 0.656591 0.271 Uiso 1 1 calc GR . . . .
H9C H 0.382081 0.157402 0.609402 0.271 Uiso 1 1 calc GR . . . .
C10 C 0.5214(14) 0.0387(4) 0.6152(5) 0.174(5) Uani 1 1 d . . . . .
H10A H 0.614095 0.009330 0.613218 0.261 Uiso 1 1 calc GR . . . .
H10B H 0.535350 0.068418 0.582808 0.261 Uiso 1 1 calc GR . . . .
H10C H 0.408733 0.019221 0.608722 0.261 Uiso 1 1 calc GR . . . .
Cl1 Cl 1.1244(4) 0.18253(12) 0.37553(11) 0.1539(10) Uani 1 1 d . . . . .
Cl2 Cl 1.2644(5) 0.26379(16) 0.46668(15) 0.2094(15) Uani 1 1 d . . . . .
Cl3 Cl 1.4615(5) 0.1619(2) 0.43374(15) 0.2147(15) Uani 1 1 d . . . . .
C3AA C 1.3141(12) 0.2165(4) 0.4072(4) 0.128(3) Uani 1 1 d . . . . .
H3AA H 1.368592 0.239805 0.373884 0.154 Uiso 1 1 calc R . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1 0.0408(3) 0.0535(3) 0.0798(4) 0.0261(3) -0.0015(2) -0.0085(2)
Cl0A 0.0518(10) 0.0746(10) 0.0880(12) 0.0198(9) -0.0111(9) -0.0095(8)
Cl1A 0.0597(11) 0.0675(10) 0.1049(14) 0.0283(9) 0.0110(10) 0.0040(8)
N2 0.053(3) 0.046(3) 0.059(3) 0.010(2) -0.005(2) 0.002(2)
N1 0.059(4) 0.046(3) 0.075(4) 0.013(3) 0.005(3) 0.001(2)
C21 0.050(4) 0.040(3) 0.058(4) 0.011(3) -0.003(3) 0.008(3)
C14 0.044(4) 0.044(3) 0.053(4) 0.015(3) 0.002(3) 0.000(3)
C15 0.041(4) 0.053(3) 0.054(4) 0.014(3) -0.001(3) -0.005(3)
C24 0.031(3) 0.041(3) 0.061(4) 0.005(3) -0.005(3) 0.003(2)
C25 0.041(3) 0.039(3) 0.066(4) 0.003(3) -0.006(3) 0.004(2)
C29 0.039(3) 0.051(3) 0.066(4) 0.012(3) 0.005(3) 0.011(3)
C19 0.033(3) 0.050(3) 0.063(4) 0.007(3) 0.002(3) -0.006(3)
C23 0.050(4) 0.045(3) 0.056(4) -0.009(3) -0.003(3) 0.000(3)
C26 0.069(5) 0.047(3) 0.060(4) -0.001(3) -0.012(3) 0.006(3)
C18 0.043(4) 0.057(4) 0.060(4) 0.013(3) 0.003(3) -0.001(3)
C16 0.051(4) 0.055(4) 0.062(4) 0.003(3) 0.007(3) 0.002(3)
C22 0.048(4) 0.037(3) 0.068(4) 0.013(3) 0.002(3) 0.002(3)
C17 0.051(4) 0.061(4) 0.056(4) 0.001(3) 0.012(3) 0.007(3)
C28 0.037(3) 0.051(3) 0.081(4) 0.008(3) 0.001(3) -0.003(3)
C20 0.061(4) 0.055(4) 0.065(4) 0.004(3) 0.001(3) 0.006(3)
C30 0.066(5) 0.051(4) 0.065(4) 0.002(3) 0.006(4) 0.001(3)
C27 0.077(5) 0.039(3) 0.076(4) 0.002(3) -0.015(4) -0.019(3)
C11 0.087(5) 0.049(4) 0.072(5) 0.001(3) 0.017(4) 0.006(3)
C33 0.053(4) 0.068(4) 0.096(6) 0.012(4) 0.007(4) -0.005(3)
C13 0.093(6) 0.057(4) 0.065(4) 0.012(3) 0.019(4) 0.004(4)
C31 0.083(6) 0.067(4) 0.073(5) 0.019(4) 0.014(4) 0.006(4)
C32 0.073(5) 0.062(4) 0.106(6) 0.027(4) 0.024(5) 0.000(4)
C12 0.124(7) 0.053(4) 0.065(5) 0.001(3) 0.021(4) 0.009(4)
C4 0.041(4) 0.079(5) 0.138(7) 0.035(6) 0.003(5) -0.017(4)
C1AA 0.050(5) 0.075(5) 0.154(8) 0.055(6) -0.018(5) -0.016(4)
C7 0.043(4) 0.084(5) 0.099(6) 0.050(5) -0.006(4) -0.018(4)
C2AA 0.053(5) 0.060(5) 0.130(7) 0.024(5) 0.011(5) -0.022(4)
C0AA 0.069(5) 0.099(6) 0.094(6) 0.018(5) -0.008(5) -0.045(5)
C5 0.098(7) 0.052(4) 0.277(12) 0.054(6) 0.039(7) -0.005(4)
C6 0.085(6) 0.148(7) 0.113(7) 0.068(6) 0.002(5) -0.024(5)
C8 0.095(7) 0.095(6) 0.220(11) 0.005(6) 0.067(7) 0.017(5)
C9 0.067(6) 0.184(8) 0.286(13) 0.174(9) -0.072(7) -0.043(6)
C10 0.180(12) 0.191(10) 0.149(10) -0.014(8) -0.026(8) -0.113(8)
Cl1 0.161(3) 0.200(3) 0.0996(18) 0.0081(17) -0.0135(18) -0.050(2)
Cl2 0.211(4) 0.257(3) 0.163(3) -0.093(3) 0.044(3) -0.043(3)
Cl3 0.157(3) 0.330(4) 0.157(3) 0.017(3) 0.004(2) 0.054(3)
C3AA 0.104(8) 0.195(9) 0.089(6) 0.018(6) 0.034(6) -0.012(7)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Cl0A 2.4155(17) . ?
Rh1 Cl1A 2.4204(17) . ?
Rh1 N1 2.186(4) . ?
Rh1 C4 2.159(7) . ?
Rh1 C1AA 2.147(7) . ?
Rh1 C7 2.136(6) . ?
Rh1 C2AA 2.157(6) . ?
Rh1 C0AA 2.119(7) . ?
N2 C15 1.432(6) . ?
N2 C20 1.263(6) . ?
N1 C19 1.363(6) . ?
N1 C11 1.317(7) . ?
C21 C26 1.378(7) . ?
C21 C22 1.390(7) . ?
C21 C20 1.459(7) . ?
C14 C15 1.420(7) . ?
C14 C19 1.419(7) . ?
C14 C13 1.418(7) . ?
C15 C16 1.352(7) . ?
C24 C25 1.401(7) . ?
C24 C29 1.477(7) . ?
C24 C23 1.379(6) . ?
C25 C26 1.384(7) . ?
C25 C27 1.510(6) . ?
C29 C28 1.392(7) . ?
C29 C30 1.377(7) . ?
C19 C18 1.421(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.388(7) . ?
C26 H26 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.355(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.402(7) . ?
C22 H22 0.9300 . ?
C17 H17 0.9300 . ?
C28 C27 1.495(8) . ?
C28 C33 1.396(7) . ?
C20 H20 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.388(7) . ?
C27 H27 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.398(8) . ?
C33 H33 0.9300 . ?
C33 C32 1.356(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.343(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(8) . ?
C32 H32 0.9300 . ?
C12 H12 0.9300 . ?
C4 C1AA 1.384(10) . ?
C4 C7 1.439(9) . ?
C4 C8 1.485(9) . ?
C1AA C0AA 1.405(10) . ?
C1AA C9 1.520(9) . ?
C7 C2AA 1.400(9) . ?
C7 C6 1.504(9) . ?
C2AA C0AA 1.432(10) . ?
C2AA C5 1.502(9) . ?
C0AA C10 1.493(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 H8A 0.9300 . ?
C8 H8B 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
Cl1 C3AA 1.730(9) . ?
Cl2 C3AA 1.695(9) . ?
Cl3 C3AA 1.725(9) . ?
C3AA H3AA 0.9800 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl0A Rh1 Cl1A 88.85(6) . . ?
N1 Rh1 Cl0A 93.10(13) . . ?
N1 Rh1 Cl1A 87.72(13) . . ?
C4 Rh1 Cl0A 98.9(2) . . ?
C4 Rh1 Cl1A 153.58(19) . . ?
C4 Rh1 N1 116.8(2) . . ?
C1AA Rh1 Cl0A 131.8(3) . . ?
C1AA Rh1 Cl1A 139.1(3) . . ?
C1AA Rh1 N1 93.4(2) . . ?
C1AA Rh1 C4 37.5(3) . . ?
C1AA Rh1 C2AA 64.5(3) . . ?
C7 Rh1 Cl0A 95.4(2) . . ?
C7 Rh1 Cl1A 115.3(2) . . ?
C7 Rh1 N1 155.6(2) . . ?
C7 Rh1 C4 39.2(2) . . ?
C7 Rh1 C1AA 64.1(3) . . ?
C7 Rh1 C2AA 38.1(2) . . ?
C2AA Rh1 Cl0A 125.1(3) . . ?
C2AA Rh1 Cl1A 90.3(2) . . ?
C2AA Rh1 N1 141.7(3) . . ?
C2AA Rh1 C4 64.6(3) . . ?
C0AA Rh1 Cl0A 159.8(2) . . ?
C0AA Rh1 Cl1A 101.9(3) . . ?
C0AA Rh1 N1 104.3(3) . . ?
C0AA Rh1 C4 64.2(3) . . ?
C0AA Rh1 C1AA 38.5(3) . . ?
C0AA Rh1 C7 64.6(3) . . ?
C0AA Rh1 C2AA 39.1(3) . . ?
C20 N2 C15 119.1(5) . . ?
C19 N1 Rh1 124.9(4) . . ?
C11 N1 Rh1 116.8(4) . . ?
C11 N1 C19 117.3(5) . . ?
C26 C21 C22 120.3(5) . . ?
C26 C21 C20 119.3(5) . . ?
C22 C21 C20 120.3(5) . . ?
C19 C14 C15 120.2(5) . . ?
C13 C14 C15 121.3(5) . . ?
C13 C14 C19 118.5(5) . . ?
C14 C15 N2 115.5(5) . . ?
C16 C15 N2 125.2(5) . . ?
C16 C15 C14 119.3(5) . . ?
C25 C24 C29 108.2(5) . . ?
C23 C24 C25 120.6(5) . . ?
C23 C24 C29 131.2(5) . . ?
C24 C25 C27 110.3(5) . . ?
C26 C25 C24 120.0(5) . . ?
C26 C25 C27 129.7(5) . . ?
C28 C29 C24 107.7(5) . . ?
C30 C29 C24 130.4(5) . . ?
C30 C29 C28 121.9(5) . . ?
N1 C19 C14 121.7(5) . . ?
N1 C19 C18 120.1(5) . . ?
C14 C19 C18 118.2(5) . . ?
C24 C23 H23 120.5 . . ?
C24 C23 C22 118.9(5) . . ?
C22 C23 H23 120.5 . . ?
C21 C26 C25 119.5(5) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.7(5) . . ?
C17 C18 H18 120.1 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(5) . . ?
C17 C16 H16 119.6 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.7(5) . . ?
C23 C22 H22 119.7 . . ?
C18 C17 C16 121.7(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C29 C28 C27 111.5(5) . . ?
C29 C28 C33 119.9(6) . . ?
C33 C28 C27 128.6(6) . . ?
N2 C20 C21 123.1(6) . . ?
N2 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C29 C30 H30 121.2 . . ?
C29 C30 C31 117.6(6) . . ?
C31 C30 H30 121.2 . . ?
C25 C27 H27 128.9 . . ?
C28 C27 C25 102.2(5) . . ?
C28 C27 H27 128.9 . . ?
N1 C11 H11 117.9 . . ?
N1 C11 C12 124.2(5) . . ?
C12 C11 H11 117.9 . . ?
C28 C33 H33 121.1 . . ?
C32 C33 C28 117.8(6) . . ?
C32 C33 H33 121.1 . . ?
C14 C13 H13 120.9 . . ?
C12 C13 C14 118.1(6) . . ?
C12 C13 H13 120.9 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(6) . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 122.7(6) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(6) . . ?
C13 C12 H12 119.9 . . ?
C1AA C4 Rh1 70.8(5) . . ?
C1AA C4 C7 107.3(7) . . ?
C1AA C4 C8 126.1(8) . . ?
C7 C4 Rh1 69.6(4) . . ?
C7 C4 C8 126.3(9) . . ?
C8 C4 Rh1 129.7(5) . . ?
C4 C1AA Rh1 71.7(4) . . ?
C4 C1AA C0AA 109.2(7) . . ?
C4 C1AA C9 126.3(9) . . ?
C0AA C1AA Rh1 69.7(4) . . ?
C0AA C1AA C9 124.5(10) . . ?
C9 C1AA Rh1 126.4(5) . . ?
C4 C7 Rh1 71.3(4) . . ?
C4 C7 C6 124.2(8) . . ?
C2AA C7 Rh1 71.8(4) . . ?
C2AA C7 C4 108.6(7) . . ?
C2AA C7 C6 127.2(7) . . ?
C6 C7 Rh1 125.7(5) . . ?
C7 C2AA Rh1 70.2(4) . . ?
C7 C2AA C0AA 106.8(7) . . ?
C7 C2AA C5 125.0(8) . . ?
C0AA C2AA Rh1 69.0(4) . . ?
C0AA C2AA C5 128.2(9) . . ?
C5 C2AA Rh1 125.2(5) . . ?
C1AA C0AA Rh1 71.8(4) . . ?
C1AA C0AA C2AA 108.0(8) . . ?
C1AA C0AA C10 128.9(9) . . ?
C2AA C0AA Rh1 71.9(4) . . ?
C2AA C0AA C10 122.9(9) . . ?
C10 C0AA Rh1 126.4(5) . . ?
C2AA C5 H5A 109.5 . . ?
C2AA C5 H5B 109.5 . . ?
C2AA C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C8 H8A 120.0 . . ?
C4 C8 H8B 120.0 . . ?
H8A C8 H8B 120.0 . . ?
C1AA C9 H9A 109.5 . . ?
C1AA C9 H9B 109.5 . . ?
C1AA C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C0AA C10 H10A 109.5 . . ?
C0AA C10 H10B 109.5 . . ?
C0AA C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Cl1 C3AA H3AA 108.7 . . ?
Cl2 C3AA Cl1 110.5(5) . . ?
Cl2 C3AA Cl3 110.8(5) . . ?
Cl2 C3AA H3AA 108.7 . . ?
Cl3 C3AA Cl1 109.5(5) . . ?
Cl3 C3AA H3AA 108.7 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 N1 C19 C14 -166.6(4) . . . . ?
Rh1 N1 C19 C18 13.7(7) . . . . ?
Rh1 N1 C11 C12 168.9(5) . . . . ?
Rh1 C4 C1AA C0AA 59.9(5) . . . . ?
Rh1 C4 C1AA C9 -122.2(7) . . . . ?
Rh1 C4 C7 C2AA -62.5(5) . . . . ?
Rh1 C4 C7 C6 121.0(6) . . . . ?
Rh1 C1AA C0AA C2AA 63.2(5) . . . . ?
Rh1 C1AA C0AA C10 -122.5(8) . . . . ?
Rh1 C7 C2AA C0AA -59.5(4) . . . . ?
Rh1 C7 C2AA C5 119.7(6) . . . . ?
Rh1 C2AA C0AA C1AA -63.1(5) . . . . ?
Rh1 C2AA C0AA C10 122.1(7) . . . . ?
N2 C15 C16 C17 178.1(5) . . . . ?
N1 C19 C18 C17 -178.8(5) . . . . ?
N1 C11 C12 C13 -0.7(11) . . . . ?
C14 C15 C16 C17 1.3(9) . . . . ?
C14 C19 C18 C17 1.6(8) . . . . ?
C14 C13 C12 C11 0.5(10) . . . . ?
C15 N2 C20 C21 -179.0(5) . . . . ?
C15 C14 C19 N1 178.7(5) . . . . ?
C15 C14 C19 C18 -1.6(8) . . . . ?
C15 C14 C13 C12 -179.9(6) . . . . ?
C15 C16 C17 C18 -1.3(9) . . . . ?
C24 C25 C26 C21 0.0(8) . . . . ?
C24 C25 C27 C28 -3.4(6) . . . . ?
C24 C29 C28 C27 -3.1(6) . . . . ?
C24 C29 C28 C33 179.4(5) . . . . ?
C24 C29 C30 C31 -179.6(5) . . . . ?
C24 C23 C22 C21 -0.1(8) . . . . ?
C25 C24 C29 C28 0.7(6) . . . . ?
C25 C24 C29 C30 179.3(6) . . . . ?
C25 C24 C23 C22 -1.5(8) . . . . ?
C29 C24 C25 C26 -179.3(5) . . . . ?
C29 C24 C25 C27 1.8(6) . . . . ?
C29 C24 C23 C22 179.6(5) . . . . ?
C29 C28 C27 C25 4.0(6) . . . . ?
C29 C28 C33 C32 -0.6(9) . . . . ?
C29 C30 C31 C32 1.8(9) . . . . ?
C19 N1 C11 C12 -0.5(10) . . . . ?
C19 C14 C15 N2 -176.9(5) . . . . ?
C19 C14 C15 C16 0.2(8) . . . . ?
C19 C14 C13 C12 0.7(9) . . . . ?
C19 C18 C17 C16 -0.1(8) . . . . ?
C23 C24 C25 C26 1.6(8) . . . . ?
C23 C24 C25 C27 -177.3(5) . . . . ?
C23 C24 C29 C28 179.7(5) . . . . ?
C23 C24 C29 C30 -1.8(10) . . . . ?
C26 C21 C22 C23 1.7(8) . . . . ?
C26 C21 C20 N2 -173.2(5) . . . . ?
C26 C25 C27 C28 177.8(6) . . . . ?
C22 C21 C26 C25 -1.6(8) . . . . ?
C22 C21 C20 N2 4.2(8) . . . . ?
C28 C29 C30 C31 -1.3(9) . . . . ?
C28 C33 C32 C31 1.1(10) . . . . ?
C20 N2 C15 C14 -145.5(5) . . . . ?
C20 N2 C15 C16 37.6(8) . . . . ?
C20 C21 C26 C25 175.8(5) . . . . ?
C20 C21 C22 C23 -175.7(5) . . . . ?
C30 C29 C28 C27 178.3(5) . . . . ?
C30 C29 C28 C33 0.7(9) . . . . ?
C30 C31 C32 C33 -1.7(10) . . . . ?
C27 C25 C26 C21 178.6(5) . . . . ?
C27 C28 C33 C32 -177.7(6) . . . . ?
C11 N1 C19 C14 1.7(8) . . . . ?
C11 N1 C19 C18 -177.9(6) . . . . ?
C33 C28 C27 C25 -178.7(6) . . . . ?
C13 C14 C15 N2 3.7(8) . . . . ?
C13 C14 C15 C16 -179.2(6) . . . . ?
C13 C14 C19 N1 -1.9(8) . . . . ?
C13 C14 C19 C18 177.8(5) . . . . ?
C4 C1AA C0AA Rh1 -61.1(5) . . . . ?
C4 C1AA C0AA C2AA 2.0(8) . . . . ?
C4 C1AA C0AA C10 176.4(7) . . . . ?
C4 C7 C2AA Rh1 62.2(4) . . . . ?
C4 C7 C2AA C0AA 2.6(7) . . . . ?
C4 C7 C2AA C5 -178.1(6) . . . . ?
C1AA C4 C7 Rh1 61.1(5) . . . . ?
C1AA C4 C7 C2AA -1.5(7) . . . . ?
C1AA C4 C7 C6 -177.9(6) . . . . ?
C7 C4 C1AA Rh1 -60.3(4) . . . . ?
C7 C4 C1AA C0AA -0.4(8) . . . . ?
C7 C4 C1AA C9 177.5(6) . . . . ?
C7 C2AA C0AA Rh1 60.3(4) . . . . ?
C7 C2AA C0AA C1AA -2.9(7) . . . . ?
C7 C2AA C0AA C10 -177.6(7) . . . . ?
C5 C2AA C0AA Rh1 -119.0(7) . . . . ?
C5 C2AA C0AA C1AA 177.9(6) . . . . ?
C5 C2AA C0AA C10 3.1(11) . . . . ?
C6 C7 C2AA Rh1 -121.5(7) . . . . ?
C6 C7 C2AA C0AA 179.0(6) . . . . ?
C6 C7 C2AA C5 -1.8(11) . . . . ?
C8 C4 C1AA Rh1 125.6(7) . . . . ?
C8 C4 C1AA C0AA -174.5(6) . . . . ?
C8 C4 C1AA C9 3.4(11) . . . . ?
C8 C4 C7 Rh1 -124.9(7) . . . . ?
C8 C4 C7 C2AA 172.6(6) . . . . ?
C8 C4 C7 C6 -3.8(10) . . . . ?
C9 C1AA C0AA Rh1 120.9(7) . . . . ?
C9 C1AA C0AA C2AA -175.9(6) . . . . ?
C9 C1AA C0AA C10 -1.6(12) . . . . ?
_shelx_res_file
;
TITL 2pcpx46_a.res in P2(1)/n
2pcpx46.res
created by SHELXL-2016/6 at 15:32:58 on 26-Nov-2016
CELL 0.71073 7.564382 22.210144 21.15544 90 92.4972 90
ZERR 5 0.000409 0.000853 0.001092 0 0.0045 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Cl N Rh
UNIT 136 120 20 8 4
L.S. 5 0 35
PLAN 20
LIST 6
MORE -1
BOND $H
CONF
ABIN
fmap 2
acta
MERG 2
SHEL 100 0.8
REM <olex2.extras>
REM <HklSrc "%.\\2pcpx%2046.hkl">
REM </olex2.extras>
WGHT 0.040600
FVAR 0.31192
RH1 5 0.738001 0.124144 0.715272 11.00000 0.04082 0.05346 =
0.07982 0.02606 -0.00148 -0.00853
CL0A 3 0.923176 0.179316 0.791000 11.00000 0.05180 0.07459 =
0.08801 0.01983 -0.01106 -0.00950
CL1A 3 0.997694 0.070055 0.683826 11.00000 0.05966 0.06747 =
0.10487 0.02834 0.01105 0.00401
N2 4 0.675266 0.373546 0.524060 11.00000 0.05299 0.04639 =
0.05869 0.00986 -0.00509 0.00180
N1 4 0.784377 0.187875 0.638994 11.00000 0.05874 0.04550 =
0.07512 0.01257 0.00460 0.00098
C21 1 0.711109 0.464025 0.464434 11.00000 0.05033 0.04016 =
0.05772 0.01078 -0.00337 0.00802
C14 1 0.734607 0.282171 0.582767 11.00000 0.04448 0.04429 =
0.05300 0.01508 0.00227 0.00017
C15 1 0.677705 0.343058 0.583726 11.00000 0.04086 0.05298 =
0.05412 0.01381 -0.00084 -0.00494
C24 1 0.729747 0.527756 0.352773 11.00000 0.03086 0.04054 =
0.06104 0.00485 -0.00472 0.00311
C25 1 0.781252 0.554732 0.410542 11.00000 0.04057 0.03884 =
0.06580 0.00337 -0.00650 0.00430
C29 1 0.755888 0.571861 0.301801 11.00000 0.03929 0.05144 =
0.06560 0.01250 0.00456 0.01051
C19 1 0.733856 0.246769 0.638610 11.00000 0.03268 0.05007 =
0.06321 0.00727 0.00233 -0.00553
C23 1 0.665129 0.469698 0.351003 11.00000 0.04968 0.04474 =
0.05596 -0.00927 -0.00258 0.00024
AFIX 43
H23 2 0.628325 0.452132 0.312752 11.00000 -1.20000
AFIX 0
C26 1 0.771600 0.522532 0.466285 11.00000 0.06865 0.04721 =
0.06000 -0.00050 -0.01200 0.00632
AFIX 43
H26 2 0.805711 0.540265 0.504730 11.00000 -1.20000
AFIX 0
C18 1 0.679476 0.274400 0.695122 11.00000 0.04329 0.05732 =
0.06042 0.01298 0.00305 -0.00137
AFIX 43
H18 2 0.680402 0.252593 0.732663 11.00000 -1.20000
AFIX 0
C16 1 0.623505 0.366918 0.638413 11.00000 0.05092 0.05520 =
0.06202 0.00276 0.00722 0.00233
AFIX 43
H16 2 0.583918 0.406546 0.639092 11.00000 -1.20000
AFIX 0
C22 1 0.655924 0.437916 0.407232 11.00000 0.04846 0.03718 =
0.06759 0.01293 0.00219 0.00234
AFIX 43
H22 2 0.612389 0.398751 0.406629 11.00000 -1.20000
AFIX 0
C17 1 0.626265 0.332640 0.694107 11.00000 0.05147 0.06120 =
0.05635 0.00056 0.01188 0.00688
AFIX 43
H17 2 0.590648 0.350344 0.731303 11.00000 -1.20000
AFIX 0
C28 1 0.824519 0.624152 0.329589 11.00000 0.03703 0.05137 =
0.08080 0.00795 0.00095 -0.00299
C20 1 0.712671 0.428919 0.522720 11.00000 0.06132 0.05505 =
0.06498 0.00415 0.00088 0.00565
AFIX 43
H20 2 0.742637 0.448234 0.560693 11.00000 -1.20000
AFIX 0
C30 1 0.726623 0.566733 0.237319 11.00000 0.06613 0.05077 =
0.06459 0.00225 0.00633 0.00075
AFIX 43
H30 2 0.682871 0.531308 0.219173 11.00000 -1.20000
AFIX 0
C27 1 0.838445 0.618977 0.400079 11.00000 0.07697 0.03932 =
0.07593 0.00233 -0.01473 -0.01917
AFIX 43
H27 2 0.873374 0.647904 0.429856 11.00000 -1.20000
AFIX 0
C11 1 0.838678 0.165260 0.585671 11.00000 0.08671 0.04946 =
0.07173 0.00143 0.01712 0.00596
AFIX 43
H11 2 0.874229 0.125177 0.585593 11.00000 -1.20000
AFIX 0
C33 1 0.863884 0.673496 0.291815 11.00000 0.05271 0.06772 =
0.09594 0.01216 0.00701 -0.00529
AFIX 43
H33 2 0.908858 0.708929 0.309564 11.00000 -1.20000
AFIX 0
C13 1 0.794695 0.255438 0.526731 11.00000 0.09271 0.05720 =
0.06534 0.01162 0.01894 0.00383
AFIX 43
H13 2 0.798237 0.277342 0.489342 11.00000 -1.20000
AFIX 0
C31 1 0.764742 0.616308 0.200384 11.00000 0.08298 0.06744 =
0.07334 0.01919 0.01420 0.00609
AFIX 43
H31 2 0.743543 0.614817 0.156779 11.00000 -1.20000
AFIX 0
C32 1 0.834368 0.668049 0.228380 11.00000 0.07274 0.06165 =
0.10565 0.02699 0.02418 -0.00032
AFIX 43
H32 2 0.861960 0.700340 0.202615 11.00000 -1.20000
AFIX 0
C12 1 0.846339 0.197600 0.529184 11.00000 0.12401 0.05348 =
0.06544 0.00080 0.02114 0.00920
AFIX 43
H12 2 0.887270 0.179036 0.493231 11.00000 -1.20000
AFIX 0
C4 1 0.489276 0.131772 0.760959 11.00000 0.04083 0.07858 =
0.13773 0.03511 0.00326 -0.01669
C1AA 1 0.456751 0.123494 0.696683 11.00000 0.05000 0.07527 =
0.15382 0.05513 -0.01772 -0.01597
C7 1 0.586070 0.079982 0.784298 11.00000 0.04293 0.08443 =
0.09901 0.04956 -0.00583 -0.01822
C2AA 1 0.607296 0.040101 0.733975 11.00000 0.05299 0.05961 =
0.12960 0.02365 0.01110 -0.02192
C0AA 1 0.530621 0.068436 0.678484 11.00000 0.06856 0.09892 =
0.09414 0.01819 -0.00766 -0.04494
C5 1 0.696677 -0.020164 0.739332 11.00000 0.09825 0.05248 =
0.27673 0.05389 0.03891 -0.00506
AFIX 137
H5A 2 0.723664 -0.034191 0.697927 11.00000 -1.50000
H5B 2 0.619375 -0.048379 0.758603 11.00000 -1.50000
H5C 2 0.804133 -0.016451 0.764892 11.00000 -1.50000
AFIX 0
C6 1 0.642337 0.070369 0.852632 11.00000 0.08507 0.14776 =
0.11338 0.06753 0.00227 -0.02373
AFIX 137
H6A 2 0.748307 0.046550 0.855207 11.00000 -1.50000
H6B 2 0.550111 0.049804 0.873726 11.00000 -1.50000
H6C 2 0.664501 0.108620 0.872570 11.00000 -1.50000
AFIX 0
C8 1 0.420424 0.181662 0.799648 11.00000 0.09549 0.09491 =
0.22014 0.00502 0.06722 0.01654
AFIX 93
H8A 2 0.348217 0.211041 0.780751 11.00000 -1.20000
H8B 2 0.449520 0.183522 0.842771 11.00000 -1.20000
AFIX 0
C9 1 0.352343 0.165429 0.652244 11.00000 0.06663 0.18376 =
0.28558 0.17393 -0.07170 -0.04301
AFIX 137
H9A 2 0.381008 0.206450 0.662673 11.00000 -1.50000
H9B 2 0.227999 0.158920 0.656591 11.00000 -1.50000
H9C 2 0.382081 0.157402 0.609402 11.00000 -1.50000
AFIX 0
C10 1 0.521375 0.038699 0.615160 11.00000 0.17980 0.19087 =
0.14851 -0.01392 -0.02645 -0.11259
AFIX 137
H10A 2 0.614095 0.009330 0.613218 11.00000 -1.50000
H10B 2 0.535350 0.068418 0.582808 11.00000 -1.50000
H10C 2 0.408733 0.019221 0.608722 11.00000 -1.50000
AFIX 0
CL1 3 1.124359 0.182528 0.375528 11.00000 0.16054 0.19998 =
0.09958 0.00811 -0.01346 -0.04987
CL2 3 1.264372 0.263795 0.466681 11.00000 0.21089 0.25725 =
0.16322 -0.09259 0.04411 -0.04322
CL3 3 1.461508 0.161855 0.433744 11.00000 0.15725 0.33010 =
0.15665 0.01671 0.00410 0.05387
C3AA 1 1.314100 0.216468 0.407192 11.00000 0.10360 0.19472 =
0.08917 0.01794 0.03384 -0.01163
AFIX 13
H3AA 2 1.368592 0.239805 0.373884 11.00000 -1.20000
AFIX 0
HKLF 4
REM 2pcpx46_a.res in P2(1)/n
REM R1 = 0.0634 for 3718 Fo > 4sig(Fo) and 0.1414 for all 7255 data
REM 383 parameters refined using 0 restraints
END
WGHT 0.0403 0.0000
REM Highest difference peak 0.453, deepest hole -0.530, 1-sigma level 0.071
Q1 1 0.9222 0.1250 0.7803 11.00000 0.05 0.45
Q2 1 1.4757 0.1468 0.4364 11.00000 0.05 0.39
Q3 1 0.9723 0.6184 0.4115 11.00000 0.05 0.38
Q4 1 0.9246 0.1244 0.7204 11.00000 0.05 0.32
Q5 1 0.7367 0.6539 0.4212 11.00000 0.05 0.32
Q6 1 1.0038 0.1205 0.6771 11.00000 0.05 0.31
Q7 1 0.6995 0.1093 0.6713 11.00000 0.05 0.30
Q8 1 0.8971 0.1624 0.7615 11.00000 0.05 0.29
Q9 1 0.7015 0.1707 0.7236 11.00000 0.05 0.29
Q10 1 1.4884 0.2217 0.4427 11.00000 0.05 0.29
Q11 1 0.5507 0.0737 0.6427 11.00000 0.05 0.27
Q12 1 0.9339 0.1108 0.6585 11.00000 0.05 0.27
Q13 1 0.5798 0.1297 0.6628 11.00000 0.05 0.27
Q14 1 0.4590 0.0916 0.6845 11.00000 0.05 0.26
Q15 1 0.7923 0.1510 0.8051 11.00000 0.05 0.26
Q16 1 0.5020 0.0432 0.6375 11.00000 0.05 0.26
Q17 1 1.3514 0.1407 0.4813 11.00000 0.05 0.26
Q18 1 0.3272 0.1667 0.8365 11.00000 0.05 0.26
Q19 1 0.5383 0.1139 0.7744 11.00000 0.05 0.25
Q20 1 0.8354 0.1200 0.7604 11.00000 0.05 0.25
;
_shelx_res_checksum 60532
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0 0 0 0.00 0.00
TITL 2PCPX 46 in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 0.71073 7.564382 22.210144 21.155440 90.0000 92.4972 90.0000
ZERR 5.00 0.000409 0.000853 0.001092 0.0000 0.0045 0.0000
LATT 1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N Cl Rh
UNIT 170.00 155.00 10.00 10.00 5.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
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-9 3 10 -1.36 0.00
-9 4 10 0.07 0.00
-9 5 10 -0.10 0.00
-9 6 10 0.40 0.00
-9 7 10 0.35 0.00
8 10 10 1.61 0.00
8 11 10 0.23 0.00
-8 12 10 -1.95 0.00
8 12 10 2.08 0.00
-8 13 10 -2.03 0.00
-8 14 10 -1.22 0.00
7 15 10 0.72 0.00
-7 16 10 1.45 0.00
7 16 10 -0.02 0.00
-7 17 10 0.59 0.00
7 17 10 0.65 0.00
-7 18 10 1.60 0.00
6 19 10 -1.39 0.00
-6 20 10 0.00 0.00
6 20 10 1.18 0.00
5 21 10 1.76 0.00
-5 22 10 -0.11 0.00
5 22 10 -1.05 0.00
-5 23 10 0.15 0.00
4 23 10 -0.91 0.00
-4 24 10 0.46 0.00
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4 24 10 0.63 0.00
-3 25 10 -0.30 0.00
2 25 10 -0.17 0.00
3 25 10 -0.56 0.00
-2 26 10 -1.07 0.00
-1 26 10 0.51 0.00
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1 26 10 -0.86 0.00
2 26 10 -1.16 0.00
0 27 10 -0.10 0.00
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-9 1 11 0.39 0.00
-9 2 11 1.69 0.00
-9 3 11 0.50 0.00
-9 4 11 0.44 0.00
-9 5 11 -0.17 0.00
-9 6 11 -0.30 0.00
8 8 11 1.33 0.00
8 9 11 -0.08 0.00
8 10 11 0.69 0.00
-8 11 11 1.79 0.00
8 11 11 -1.26 0.00
-8 12 11 2.18 0.00
-8 13 11 1.82 0.00
7 14 11 -0.26 0.00
7 15 11 -0.16 0.00
-7 16 11 0.03 0.00
7 16 11 -0.05 0.00
-7 17 11 -1.56 0.00
6 18 11 1.18 0.00
-6 19 11 0.91 0.00
6 19 11 -1.93 0.00
-6 20 11 -0.95 0.00
-5 21 11 -0.15 0.00
5 21 11 0.84 0.00
-5 22 11 -0.10 0.00
-4 23 11 -0.38 0.00
4 23 11 -1.13 0.00
-4 24 11 0.58 0.00
-3 24 11 -0.37 0.00
3 24 11 0.10 0.00
-3 25 11 1.02 0.00
-2 25 11 0.65 0.00
2 25 11 1.43 0.00
-2 26 11 0.79 0.00
-1 26 11 2.10 0.00
0 26 11 0.71 0.00
1 26 11 0.75 0.00
-9 1 12 -1.46 0.00
-9 2 12 -0.72 0.00
-9 3 12 -0.58 0.00
8 6 12 -0.60 0.00
8 7 12 -0.83 0.00
8 8 12 -0.59 0.00
8 9 12 -1.39 0.00
-8 10 12 -1.12 0.00
8 10 12 0.34 0.00
-8 11 12 -1.49 0.00
-8 12 12 -1.54 0.00
7 13 12 0.45 0.00
7 14 12 0.22 0.00
-7 15 12 -0.25 0.00
7 15 12 -0.52 0.00
-7 16 12 1.28 0.00
6 17 12 -1.17 0.00
-6 18 12 -1.51 0.00
6 18 12 1.71 0.00
-6 19 12 0.92 0.00
5 20 12 -0.72 0.00
-5 21 12 0.11 0.00
5 21 12 1.88 0.00
-5 22 12 -0.07 0.00
-4 22 12 0.50 0.00
4 22 12 1.53 0.00
-4 23 12 -0.51 0.00
3 23 12 0.57 0.00
4 23 12 -0.29 0.00
-3 24 12 -1.35 0.00
2 24 12 -1.17 0.00
3 24 12 -0.81 0.00
-2 25 12 -1.15 0.00
-1 25 12 -2.54 0.00
0 25 12 -0.72 0.00
1 25 12 -0.96 0.00
2 25 12 -0.87 0.00
-1 26 12 -0.53 0.00
0 26 12 -1.79 0.00
8 2 13 -2.71 0.00
8 3 13 -0.06 0.00
8 4 13 -2.67 0.00
8 5 13 -0.51 0.00
8 6 13 -0.31 0.00
8 7 13 0.11 0.00
-8 8 13 -0.66 0.00
8 8 13 1.39 0.00
-8 9 13 0.64 0.00
-8 10 13 0.52 0.00
-8 11 13 0.83 0.00
7 12 13 -1.15 0.00
7 13 13 -0.29 0.00
-7 14 13 -0.21 0.00
7 14 13 0.56 0.00
-7 15 13 -1.06 0.00
-7 16 13 0.34 0.00
6 16 13 1.00 0.00
6 17 13 -0.29 0.00
-6 18 13 -0.92 0.00
6 18 13 0.74 0.00
-6 19 13 0.72 0.00
5 19 13 1.20 0.00
-5 20 13 -0.33 0.00
5 20 13 -2.09 0.00
-5 21 13 -0.21 0.00
4 21 13 -1.36 0.00
-4 22 13 0.01 0.00
4 22 13 0.13 0.00
-4 23 13 -0.40 0.00
-3 23 13 1.19 0.00
3 23 13 0.14 0.00
-3 24 13 -1.13 0.00
-2 24 13 1.02 0.00
1 24 13 0.53 0.00
2 24 13 0.86 0.00
-2 25 13 -0.13 0.00
-1 25 13 0.30 0.00
0 25 13 1.93 0.00
1 25 13 1.04 0.00
8 0 14 -2.48 0.00
8 1 14 1.25 0.00
8 2 14 -1.08 0.00
8 3 14 2.46 0.00
8 4 14 0.87 0.00
8 5 14 1.24 0.00
-8 6 14 -0.75 0.00
8 6 14 0.88 0.00
-8 7 14 0.78 0.00
-8 8 14 -0.69 0.00
-8 9 14 0.02 0.00
-8 10 14 -0.38 0.00
7 11 14 1.71 0.00
7 12 14 0.30 0.00
-7 13 14 0.97 0.00
7 13 14 -0.02 0.00
-7 14 14 1.06 0.00
-7 15 14 0.17 0.00
6 15 14 -0.17 0.00
6 16 14 -1.43 0.00
-6 17 14 1.11 0.00
6 17 14 -0.91 0.00
-6 18 14 -0.67 0.00
5 18 14 -1.99 0.00
-5 19 14 0.68 0.00
5 19 14 1.42 0.00
-5 20 14 0.50 0.00
-4 21 14 0.62 0.00
4 21 14 -0.51 0.00
-4 22 14 0.69 0.00
3 22 14 0.63 0.00
-3 23 14 1.56 0.00
-2 23 14 -0.54 0.00
2 23 14 -0.24 0.00
3 23 14 1.02 0.00
-2 24 14 0.29 0.00
-1 24 14 0.39 0.00
0 24 14 -1.44 0.00
1 24 14 -0.74 0.00
2 24 14 -0.11 0.00
0 25 14 -0.52 0.00
8 1 15 2.33 0.00
-8 2 15 -0.98 0.00
8 2 15 -1.37 0.00
-8 3 15 -0.17 0.00
8 3 15 -0.11 0.00
-8 4 15 -1.19 0.00
-8 5 15 0.78 0.00
-8 6 15 -0.70 0.00
-8 7 15 0.97 0.00
-8 8 15 0.00 0.00
7 9 15 0.46 0.00
7 10 15 -1.59 0.00
7 11 15 -0.13 0.00
-7 12 15 -1.35 0.00
-7 13 15 -1.11 0.00
-7 14 15 -0.82 0.00
6 14 15 -1.19 0.00
6 15 15 2.27 0.00
-6 16 15 -1.48 0.00
6 16 15 0.48 0.00
-6 17 15 0.04 0.00
5 17 15 2.17 0.00
5 18 15 -0.33 0.00
-5 19 15 -0.55 0.00
4 20 15 1.39 0.00
-4 21 15 -0.95 0.00
3 21 15 -0.87 0.00
-3 22 15 -1.83 0.00
2 22 15 -0.73 0.00
3 22 15 -0.84 0.00
-2 23 15 -0.21 0.00
-1 23 15 -1.07 0.00
0 23 15 0.84 0.00
1 23 15 0.33 0.00
2 23 15 -0.22 0.00
-1 24 15 2.01 0.00
0 24 15 -0.17 0.00
1 24 15 -0.56 0.00
-8 0 16 0.79 0.00
-8 1 16 0.80 0.00
-8 2 16 0.39 0.00
-8 3 16 1.58 0.00
-8 4 16 -0.48 0.00
-8 5 16 0.93 0.00
-8 6 16 -0.99 0.00
7 6 16 0.45 0.00
7 7 16 0.16 0.00
7 8 16 -0.33 0.00
7 9 16 0.86 0.00
-7 10 16 0.25 0.00
7 10 16 -0.15 0.00
-7 11 16 0.97 0.00
-7 12 16 0.88 0.00
6 13 16 2.31 0.00
6 14 16 -1.84 0.00
-6 15 16 1.88 0.00
-6 16 16 0.80 0.00
5 16 16 -1.29 0.00
5 17 16 -0.42 0.00
-5 18 16 0.37 0.00
-5 19 16 0.86 0.00
4 19 16 -2.11 0.00
-4 20 16 0.81 0.00
3 20 16 0.44 0.00
4 20 16 -0.79 0.00
-3 21 16 1.91 0.00
3 21 16 0.18 0.00
-3 22 16 0.17 0.00
-2 22 16 0.23 0.00
-1 22 16 1.52 0.00
1 22 16 0.19 0.00
2 22 16 0.22 0.00
-2 23 16 0.21 0.00
-1 23 16 -2.11 0.00
0 23 16 0.59 0.00
1 23 16 0.70 0.00
7 0 17 0.98 0.00
-8 1 17 -0.24 0.00
7 1 17 -0.14 0.00
-8 2 17 -1.53 0.00
7 2 17 0.61 0.00
7 3 17 -0.65 0.00
7 4 17 0.24 0.00
7 5 17 -0.81 0.00
7 6 17 0.28 0.00
7 7 17 -0.13 0.00
-7 8 17 1.46 0.00
7 8 17 -0.05 0.00
-7 9 17 0.83 0.00
-7 10 17 -0.10 0.00
-7 11 17 -0.25 0.00
6 11 17 -0.45 0.00
6 12 17 -2.48 0.00
-6 13 17 -2.01 0.00
6 13 17 0.69 0.00
-6 14 17 -2.01 0.00
-6 15 17 -1.35 0.00
5 15 17 -0.02 0.00
5 16 17 0.54 0.00
-5 17 17 -0.25 0.00
-5 18 17 -0.62 0.00
4 18 17 2.06 0.00
-4 19 17 -0.14 0.00
3 19 17 0.24 0.00
4 19 17 1.09 0.00
-4 20 17 -0.51 0.00
-3 20 17 -1.69 0.00
3 20 17 0.57 0.00
-3 21 17 -0.77 0.00
-2 21 17 -0.55 0.00
1 21 17 -0.77 0.00
2 21 17 0.12 0.00
-2 22 17 -1.01 0.00
-1 22 17 1.89 0.00
0 22 17 -0.80 0.00
1 22 17 -0.40 0.00
7 1 18 -0.56 0.00
7 2 18 0.41 0.00
7 3 18 -0.22 0.00
7 4 18 0.91 0.00
-7 5 18 -1.30 0.00
7 5 18 -0.31 0.00
-7 6 18 -1.06 0.00
-7 7 18 -1.58 0.00
-7 8 18 -1.48 0.00
-7 9 18 -0.63 0.00
6 9 18 1.21 0.00
6 10 18 0.68 0.00
6 11 18 1.72 0.00
-6 12 18 1.50 0.00
6 12 18 0.37 0.00
-6 13 18 1.75 0.00
-6 14 18 1.35 0.00
5 14 18 0.73 0.00
-5 15 18 0.30 0.00
5 15 18 -0.33 0.00
-5 16 18 0.41 0.00
4 16 18 0.03 0.00
-5 17 18 0.25 0.00
4 17 18 -1.34 0.00
-4 18 18 -0.74 0.00
3 18 18 -0.62 0.00
4 18 18 -0.81 0.00
-4 19 18 0.05 0.00
-3 19 18 1.11 0.00
3 19 18 -0.98 0.00
-3 20 18 1.11 0.00
-2 20 18 0.99 0.00
1 20 18 1.25 0.00
2 20 18 -0.64 0.00
-2 21 18 1.82 0.00
-1 21 18 -1.21 0.00
0 21 18 1.12 0.00
1 21 18 -0.23 0.00
0 22 18 -0.26 0.00
-7 0 19 -0.87 0.00
-7 1 19 -0.90 0.00
-7 2 19 -0.61 0.00
-7 3 19 -1.35 0.00
-7 4 19 0.21 0.00
-7 5 19 0.14 0.00
-7 6 19 0.92 0.00
6 6 19 -2.48 0.00
-7 7 19 1.36 0.00
6 7 19 0.75 0.00
6 8 19 -0.96 0.00
6 9 19 -0.48 0.00
-6 10 19 -1.50 0.00
6 10 19 -0.68 0.00
-6 11 19 -0.95 0.00
-6 12 19 -1.27 0.00
5 12 19 0.12 0.00
5 13 19 -0.42 0.00
-5 14 19 0.01 0.00
5 14 19 0.13 0.00
-5 15 19 -0.69 0.00
4 15 19 -0.46 0.00
-4 16 19 -0.74 0.00
4 16 19 0.68 0.00
-4 17 19 1.30 0.00
3 17 19 0.48 0.00
-4 18 19 0.19 0.00
-3 18 19 -0.36 0.00
3 18 19 0.92 0.00
-3 19 19 -1.16 0.00
-2 19 19 -1.18 0.00
1 19 19 -1.46 0.00
2 19 19 0.98 0.00
-2 20 19 -2.31 0.00
-1 20 19 0.29 0.00
0 20 19 -1.63 0.00
1 20 19 0.85 0.00
0 21 19 0.15 0.00
6 0 20 0.98 0.00
-7 1 20 0.08 0.00
6 1 20 0.98 0.00
-7 2 20 1.17 0.00
6 2 20 0.34 0.00
-7 3 20 0.19 0.00
6 3 20 2.59 0.00
6 4 20 -0.67 0.00
6 5 20 2.69 0.00
6 6 20 -0.72 0.00
6 7 20 1.15 0.00
-6 8 20 0.63 0.00
-6 9 20 1.30 0.00
-6 10 20 0.71 0.00
5 10 20 -0.41 0.00
-6 11 20 0.88 0.00
5 11 20 0.47 0.00
-5 12 20 0.98 0.00
5 12 20 -0.33 0.00
-5 13 20 -0.22 0.00
-5 14 20 0.79 0.00
4 14 20 0.38 0.00
-4 15 20 1.39 0.00
4 15 20 -0.66 0.00
-4 16 20 -1.31 0.00
3 16 20 -0.02 0.00
-3 17 20 -0.21 0.00
2 17 20 0.27 0.00
3 17 20 -0.58 0.00
-3 18 20 1.05 0.00
-2 18 20 0.93 0.00
1 18 20 1.30 0.00
2 18 20 -0.89 0.00
-2 19 20 2.26 0.00
-1 19 20 0.42 0.00
0 19 20 1.97 0.00
1 19 20 -1.13 0.00
0 20 20 -0.03 0.00
6 1 21 -0.41 0.00
6 2 21 -1.54 0.00
-6 3 21 -0.09 0.00
6 3 21 0.17 0.00
-6 4 21 0.40 0.00
-6 5 21 -0.15 0.00
-6 6 21 -0.23 0.00
-6 7 21 -0.51 0.00
5 7 21 -1.29 0.00
-6 8 21 -1.02 0.00
5 8 21 -1.44 0.00
5 9 21 0.27 0.00
-5 10 21 -0.09 0.00
5 10 21 -1.03 0.00
-5 11 21 -0.70 0.00
-5 12 21 0.26 0.00
4 12 21 2.89 0.00
-4 13 21 0.73 0.00
4 13 21 -0.24 0.00
-4 14 21 -1.81 0.00
3 14 21 0.70 0.00
-4 15 21 0.90 0.00
-3 15 21 -1.66 0.00
3 15 21 -0.32 0.00
-3 16 21 0.30 0.00
2 16 21 -0.42 0.00
3 16 21 0.30 0.00
-3 17 21 -0.97 0.00
-2 17 21 -0.47 0.00
-1 17 21 -1.33 0.00
0 17 21 0.72 0.00
1 17 21 -0.87 0.00
2 17 21 0.45 0.00
-2 18 21 -1.72 0.00
-1 18 21 -0.52 0.00
0 18 21 -1.61 0.00
1 18 21 1.01 0.00
-6 0 22 -0.30 0.00
-6 1 22 -0.08 0.00
5 1 22 -1.07 0.00
-6 2 22 -0.28 0.00
5 2 22 0.78 0.00
-6 3 22 -0.37 0.00
5 3 22 -1.04 0.00
-6 4 22 -0.14 0.00
5 4 22 1.57 0.00
-6 5 22 -0.29 0.00
5 5 22 -0.04 0.00
5 6 22 1.40 0.00
5 7 22 1.18 0.00
-5 8 22 0.37 0.00
-5 9 22 0.40 0.00
4 9 22 -1.40 0.00
-5 10 22 0.41 0.00
4 10 22 1.36 0.00
-5 11 22 -0.15 0.00
4 11 22 -2.70 0.00
-4 12 22 -0.67 0.00
3 12 22 -0.25 0.00
4 12 22 0.43 0.00
-4 13 22 1.79 0.00
3 13 22 -0.65 0.00
-3 14 22 2.19 0.00
2 14 22 -0.99 0.00
3 14 22 0.30 0.00
-3 15 22 0.10 0.00
-2 15 22 1.21 0.00
1 15 22 -0.31 0.00
2 15 22 0.76 0.00
-2 16 22 0.24 0.00
-1 16 22 0.06 0.00
0 16 22 -0.97 0.00
1 16 22 0.43 0.00
2 16 22 -0.04 0.00
-1 17 22 0.12 0.00
0 17 22 0.56 0.00
1 17 22 -0.64 0.00
5 0 23 0.96 0.00
5 1 23 -0.16 0.00
-5 2 23 0.53 0.00
5 2 23 1.05 0.00
-5 3 23 0.08 0.00
5 3 23 -0.69 0.00
-5 4 23 0.38 0.00
-5 5 23 0.31 0.00
4 5 23 0.51 0.00
-5 6 23 -0.46 0.00
4 6 23 -1.56 0.00
-5 7 23 0.11 0.00
4 7 23 -1.19 0.00
-5 8 23 -0.59 0.00
4 8 23 0.13 0.00
-4 9 23 0.34 0.00
4 9 23 -1.66 0.00
-4 10 23 -0.31 0.00
3 10 23 -0.67 0.00
-4 11 23 0.66 0.00
3 11 23 0.08 0.00
-4 12 23 -1.32 0.00
-3 12 23 -0.95 0.00
2 12 23 -2.12 0.00
3 12 23 0.36 0.00
-3 13 23 -2.46 0.00
-2 13 23 -0.92 0.00
2 13 23 0.90 0.00
-3 14 23 -0.69 0.00
-2 14 23 -1.58 0.00
-1 14 23 0.56 0.00
0 14 23 1.12 0.00
1 14 23 -0.28 0.00
2 14 23 -0.97 0.00
-2 15 23 -0.50 0.00
-1 15 23 0.72 0.00
0 15 23 0.76 0.00
1 15 23 -0.33 0.00
-1 16 23 0.21 0.00
0 16 23 0.48 0.00
4 0 24 -0.75 0.00
-5 1 24 -0.41 0.00
4 1 24 0.60 0.00
-5 2 24 0.17 0.00
4 2 24 -1.15 0.00
-5 3 24 -0.62 0.00
4 3 24 1.37 0.00
-5 4 24 -0.09 0.00
4 4 24 -1.13 0.00
-4 5 24 -0.89 0.00
4 5 24 1.33 0.00
-4 6 24 0.46 0.00
4 6 24 0.16 0.00
-4 7 24 -0.92 0.00
3 7 24 0.64 0.00
-4 8 24 0.02 0.00
3 8 24 0.64 0.00
-4 9 24 -0.43 0.00
-3 9 24 -0.21 0.00
3 9 24 0.90 0.00
-3 10 24 1.84 0.00
2 10 24 -0.78 0.00
3 10 24 0.25 0.00
-3 11 24 0.67 0.00
-2 11 24 2.45 0.00
1 11 24 0.73 0.00
2 11 24 1.90 0.00
-3 12 24 2.03 0.00
-2 12 24 1.18 0.00
-1 12 24 -0.01 0.00
0 12 24 1.18 0.00
1 12 24 1.41 0.00
2 12 24 -0.73 0.00
-2 13 24 1.77 0.00
-1 13 24 0.03 0.00
0 13 24 -0.50 0.00
1 13 24 0.80 0.00
-1 14 24 -0.74 0.00
0 14 24 0.07 0.00
3 0 25 -0.25 0.00
-4 1 25 0.29 0.00
3 1 25 -0.16 0.00
-4 2 25 0.75 0.00
3 2 25 0.15 0.00
-4 3 25 0.30 0.00
3 3 25 -0.06 0.00
-4 4 25 0.84 0.00
3 4 25 0.59 0.00
-4 5 25 -0.10 0.00
-3 5 25 0.04 0.00
3 5 25 0.11 0.00
-4 6 25 0.81 0.00
-3 6 25 1.13 0.00
2 6 25 0.79 0.00
3 6 25 0.17 0.00
-3 7 25 -0.46 0.00
2 7 25 1.25 0.00
3 7 25 -0.28 0.00
-3 8 25 0.82 0.00
-2 8 25 -1.41 0.00
2 8 25 -0.66 0.00
-3 9 25 -0.68 0.00
-2 9 25 0.24 0.00
-1 9 25 -0.78 0.00
0 9 25 -0.36 0.00
1 9 25 -0.38 0.00
2 9 25 0.78 0.00
-2 10 25 -1.45 0.00
-1 10 25 -0.10 0.00
0 10 25 -0.50 0.00
1 10 25 0.00 0.00
2 10 25 -1.40 0.00
-2 11 25 -0.81 0.00
-1 11 25 -0.29 0.00
0 11 25 -1.39 0.00
1 11 25 -1.19 0.00
-1 12 25 -0.44 0.00
0 12 25 -0.26 0.00
2 0 26 -1.03 0.00
-3 1 26 0.23 0.00
2 1 26 -0.36 0.00
-3 2 26 -0.75 0.00
-2 2 26 -0.68 0.00
2 2 26 -0.92 0.00
-3 3 26 -0.13 0.00
-2 3 26 0.61 0.00
1 3 26 -0.89 0.00
2 3 26 -1.03 0.00
-3 4 26 -0.32 0.00
-2 4 26 -0.62 0.00
1 4 26 -1.00 0.00
2 4 26 -0.97 0.00
-3 5 26 -0.70 0.00
-2 5 26 0.90 0.00
-1 5 26 -0.63 0.00
0 5 26 -0.85 0.00
1 5 26 -1.98 0.00
2 5 26 -1.07 0.00
-3 6 26 0.25 0.00
-2 6 26 -0.83 0.00
-1 6 26 0.42 0.00
0 6 26 -1.63 0.00
1 6 26 -0.94 0.00
2 6 26 -1.14 0.00
-2 7 26 0.80 0.00
-1 7 26 -0.61 0.00
0 7 26 -0.43 0.00
1 7 26 -2.13 0.00
-2 8 26 -0.55 0.00
-1 8 26 0.41 0.00
0 8 26 -0.72 0.00
1 8 26 -0.45 0.00
-1 9 26 -0.17 0.00
0 9 26 0.05 0.00
0 0 0 0.00 0.00
# SQUEEZE RESULTS (Version = 50315)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 149 62 ' '
2 0.500 0.500 1.000 149 62 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 0 2.847
0 2 0 1.834
0 4 0 3.669
-1 0 1 2.823
1 0 1 2.902
-1 1 1 2.968
0 1 1 1.330
1 1 1 3.043
0 2 1 2.072
0 3 1 2.915
0 0 2 1.927
0 1 2 2.134
0 2 2 2.661
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details
)
TITL 2pcpx46_a.res in P2(1)/n
CELL 7.5644 22.2101 21.1554 90.00 92.50 90.00
SPGR P21/n
# Solvent Accessible Volume = 307.0
# Electrons Found in S.A.V. = 123.8
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.370 0.559 0.012 ! 5.32 eA-3
C102 0.687 0.545 0.034 ! 4.67 eA-3
C103 0.585 0.504 0.030 ! 2.43 eA-3
C104 0.325 0.496 0.000 ! 2.28 eA-3
C105 0.918 0.978 0.489 ! 2.23 eA-3
Q106 0.311 0.385 0.252 ! 1.30 eA-3
Q107 0.087 0.874 0.215 ! 1.22 eA-3
Q108 0.314 0.875 0.330 ! 1.20 eA-3
C109 0.413 0.473 0.018 ! 1.11 eA-3
Q110 0.975 0.883 0.250 ! 1.08 eA-3
Q111 1.008 0.463 0.138 ! 1.04 eA-3
Q112 0.442 0.408 0.000 ! 1.01 eA-3
C113 0.911 0.090 0.452 ! 1.00 eA-3
Q114 0.959 0.371 0.190 ! 0.92 eA-3
Q115 0.547 0.908 0.314 ! 0.91 eA-3
Q116 0.410 0.412 0.269 ! 0.89 eA-3
Q117 0.771 0.553 0.408 ! 0.88 eA-3
Q118 0.304 0.837 0.363 ! 0.87 eA-3
C119 0.062 0.939 0.454 ! 0.86 eA-3
Q120 0.167 0.401 0.238 ! 0.86 eA-3
Q121 0.180 0.342 0.215 ! 0.86 eA-3
Q122 0.024 0.972 0.424 ! 0.85 eA-3
Q123 0.399 0.915 0.312 ! 0.84 eA-3
Q124 0.133 0.851 0.357 ! 0.84 eA-3
Q125 0.463 0.956 0.298 ! 0.83 eA-3
Q126 0.334 0.756 0.325 ! 0.82 eA-3
Q127 0.332 0.932 0.155 ! 0.82 eA-3
Q128 0.408 0.379 0.220 ! 0.81 eA-3
Q129 0.101 0.390 0.331 ! 0.81 eA-3
Q130 0.261 0.344 0.094 ! 0.80 eA-3
Q131 0.693 0.096 0.422 ! 0.80 eA-3
Q132 0.367 0.306 0.391 ! 0.80 eA-3
Q133 0.215 0.885 0.359 ! 0.79 eA-3
Q134 0.617 0.879 0.293 ! 0.78 eA-3
Q135 0.939 0.331 0.326 ! 0.76 eA-3
Q136 1.000 0.413 0.000 ! 0.76 eA-3
Q137 0.438 0.838 0.327 ! 0.73 eA-3
Q138 0.057 0.336 0.114 ! 0.73 eA-3
Q139 0.059 0.372 0.153 ! 0.72 eA-3
Q140 0.516 0.420 0.144 ! 0.72 eA-3
Q141 0.126 0.832 0.234 ! 0.72 eA-3
Q142 0.490 0.575 0.108 ! 0.71 eA-3
Q143 0.279 0.405 0.297 ! 0.71 eA-3
Q144 0.163 0.382 0.129 ! 0.70 eA-3
Q145 0.303 0.008 0.284 ! 0.70 eA-3
Q146 0.338 0.227 0.045 ! 0.69 eA-3
Q147 0.599 0.173 0.217 ! 0.69 eA-3
Q148 0.258 0.898 0.155 ! 0.68 eA-3
C149 0.185 0.982 0.462 ! 0.68 eA-3
Q150 0.876 0.790 0.218 ! 0.68 eA-3
Q151 0.437 0.193 0.484 ! 0.67 eA-3
Q152 0.237 0.499 0.145 ! 0.67 eA-3
Q153 0.661 0.022 0.419 ! 0.67 eA-3
Q154 0.125 0.369 0.212 ! 0.66 eA-3
Q155 0.883 0.980 0.405 ! 0.66 eA-3
Q156 0.165 0.888 0.313 ! 0.66 eA-3
Q157 0.658 0.194 0.203 ! 0.66 eA-3
Q158 0.417 0.157 0.387 ! 0.66 eA-3
Q159 0.259 0.825 0.204 ! 0.65 eA-3
Q160 0.809 0.335 0.344 ! 0.65 eA-3
Q161 0.467 0.956 0.123 ! 0.64 eA-3
Q162 0.135 0.123 0.123 ! 0.64 eA-3
Q163 0.969 0.892 0.452 ! 0.64 eA-3
Q164 0.478 0.314 0.074 ! 0.64 eA-3
Q165 0.154 0.412 0.292 ! 0.64 eA-3
Q166 0.123 0.237 0.359 ! 0.63 eA-3
Q167 0.367 0.237 0.392 ! 0.63 eA-3
Q168 0.626 0.805 0.247 ! 0.63 eA-3
Q169 0.034 0.414 0.145 ! 0.63 eA-3
Q170 0.062 0.945 0.169 ! 0.63 eA-3
Q171 0.094 0.786 0.250 ! 0.62 eA-3
Q172 0.189 0.374 0.298 ! 0.62 eA-3
Q173 0.591 0.922 0.453 ! 0.62 eA-3
Q174 0.216 0.456 0.317 ! 0.62 eA-3
Q175 0.304 0.104 0.437 ! 0.62 eA-3
Q176 0.025 0.080 0.110 ! 0.62 eA-3
Q177 0.289 0.032 0.292 ! 0.62 eA-3
Q178 0.534 0.398 0.419 ! 0.62 eA-3
Q179 0.371 0.368 0.095 ! 0.62 eA-3
Q180 0.187 0.360 0.500 ! 0.61 eA-3
Q181 0.754 0.174 0.076 ! 0.61 eA-3
Q182 0.186 0.639 0.471 ! 0.61 eA-3
Q183 0.839 0.399-0.001 ! 0.61 eA-3
Q184 0.570 0.354 0.219 ! 0.60 eA-3
Q185 0.342 0.682 0.191 ! 0.60 eA-3
Q186 0.561 0.235 0.208 ! 0.60 eA-3
Q187 0.999 0.810 0.220 ! 0.60 eA-3
Q188 1.003 0.177 0.027 ! 0.60 eA-3
Q189 0.428 0.758 0.470 ! 0.60 eA-3
Q190 0.964 0.398 0.299 ! 0.60 eA-3
Q191 0.187 0.927 0.157 ! 0.60 eA-3
Q192 0.573 0.292 0.498 ! 0.60 eA-3
Q193 0.758 0.951 0.110 ! 0.60 eA-3
Q194 0.968 0.376 0.126 ! 0.60 eA-3
Q195 0.019 0.770 0.093 ! 0.59 eA-3
Q196 0.150 0.112 0.434 ! 0.59 eA-3
Q197 0.149 0.469 0.128 ! 0.59 eA-3
Q198 0.464 0.101 0.795 ! 0.59 eA-3
Q199 0.416 0.972 0.403 ! 0.59 eA-3
)
;
_shelx_SHELXL_version_number '2016/6'
_olex2_submission_special_instructions 'No special instructions were received'