#------------------------------------------------------------------------------
#$Date: 2022-07-06 01:10:43 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276577 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/72/1567233.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1567233
loop_
_publ_author_name
'Li, Shao-Chuan'
'Liu, Caiping'
'chen, qihui'
'Jiang, Feilong'
'Yuan, Daqiang'
'Sun, Qing-Fu'
'Hong, Maochun'
_publ_section_title
;
 Adaptive coordination assemblies based on a flexible
 tetraazacyclododecane ligand for promoting carbon dioxide fixation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC03093D
_journal_year                    2022
_chemical_formula_sum            'C39 H33 Cl6 N P2 Pt'
_chemical_formula_weight         985.39
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc7543m
_audit_creation_method           SHELXL-97
_audit_update_record
;
2003-06-23 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                114.84
_cell_angle_beta                 91.4020(10)
_cell_angle_gamma                96.5590(10)
_cell_formula_units_Z            2
_cell_length_a                   10.72070(10)
_cell_length_b                   13.8244(2)
_cell_length_c                   14.5320(2)
_cell_measurement_temperature    203(2)
_cell_volume                     1935.42(4)
_computing_cell_refinement       'Siemens SMART (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'Siemens SAINT  (Siemens, 1995)'
_computing_molecular_graphics    'Siemens SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       'Area detector ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18848
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    4.152
_exptl_absorpt_correction_T_max  0.5941
_exptl_absorpt_correction_T_min  0.2875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.377
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8348
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0304P)²+2.9518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                7780
_reflns_number_total             8348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2sc03093d2.cif
_cod_data_source_block           rev.sk13
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1935.45(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1567233
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt -0.106109(11) -0.166976(9) 0.189537(9) 0.02554(5) Uani 1 1 d D . .
P1 P 0.06989(8) -0.04184(7) 0.25824(7) 0.03157(18) Uani 1 1 d D A .
P2 P -0.26982(8) -0.30214(7) 0.11227(7) 0.03003(18) Uani 1 1 d D A .
Cl1 Cl -0.20667(9) -0.09911(9) 0.33589(7) 0.0467(2) Uani 1 1 d . A .
Cl1A Cl -0.14788(9) -0.65289(8) 0.23445(7) 0.0431(2) Uani 1 1 d . . .
Cl Cl -0.61386(17) -0.12165(12) 0.71431(17) 0.1000(6) Uani 1 1 d . . .
N' N -0.0128(3) -0.2002(3) 0.0615(3) 0.0253(8) Uani 0.668(4) 1 d PD A 1
C1' C -0.0176(4) -0.2911(4) -0.0187(3) 0.0269(8) Uani 0.668(4) 1 d PD A 1
H1'A H 0.0336 -0.2909 -0.0702 0.032 Uiso 0.668(4) 1 calc PR A 1
C31A C 0.1221(7) -0.0294(6) 0.1459(6) 0.0303(7) Uani 0.668(4) 1 d PD A 1
C32A C 0.2030(9) 0.0599(6) 0.1483(6) 0.0301(11) Uani 0.668(4) 1 d PD A 1
H32A H 0.2332 0.1170 0.2134 0.036 Uiso 0.668(4) 1 d PR A 1
C33A C 0.2309(7) 0.0662(5) 0.0593(5) 0.0336(13) Uani 0.668(4) 1 d PD A 1
H33A H 0.2856 0.1281 0.0633 0.040 Uiso 0.668(4) 1 d PR A 1
C34A C 0.1778(5) -0.0165(5) -0.0310(5) 0.0343(14) Uani 0.668(4) 1 d PD A 1
H34A H 0.1995 -0.0097 -0.0919 0.041 Uiso 0.668(4) 1 d PR A 1
C35A C 0.0983(4) -0.1040(4) -0.0327(4) 0.0331(13) Uani 0.668(4) 1 d PD A 1
H35A H 0.0663 -0.1597 -0.0980 0.040 Uiso 0.668(4) 1 d PR A 1
C36A C 0.0701(4) -0.1105(4) 0.0568(5) 0.0294(11) Uani 0.668(4) 1 d PD A 1
C41A C -0.2026(7) -0.4129(6) 0.0152(6) 0.0299(8) Uani 0.668(4) 1 d PD A 1
C42A C -0.0946(5) -0.3955(5) -0.0383(4) 0.0314(12) Uani 0.668(4) 1 d PD A 1
C43A C -0.0526(5) -0.4819(5) -0.1174(4) 0.0338(12) Uani 0.668(4) 1 d PD A 1
H43A H 0.0175 -0.4679 -0.1520 0.041 Uiso 0.668(4) 1 d PR A 1
C44A C -0.1124(5) -0.5843(5) -0.1458(5) 0.0386(14) Uani 0.668(4) 1 d PD A 1
H44A H -0.0780 -0.6421 -0.1980 0.046 Uiso 0.668(4) 1 d PR A 1
C45A C -0.2158(7) -0.6031(6) -0.0958(6) 0.0376(14) Uani 0.668(4) 1 d PD A 1
H45A H -0.2549 -0.6762 -0.1193 0.045 Uiso 0.668(4) 1 d PR A 1
C46A C -0.2606(9) -0.5180(6) -0.0160(6) 0.0292(17) Uani 0.668(4) 1 d PD A 1
H46A H -0.3346 -0.5350 0.0131 0.035 Uiso 0.668(4) 1 d PR A 1
N'' N -0.0410(6) -0.2578(4) 0.0470(6) 0.0253(8) Uani 0.332(4) 1 d PD A 2
C1'' C 0.0306(8) -0.2142(5) 0.0054(6) 0.0269(8) Uani 0.332(4) 1 d PD A 2
H1'B H 0.0423 -0.2590 -0.0625 0.032 Uiso 0.332(4) 1 calc PR A 2
C31B C 0.1291(15) -0.0232(10) 0.1484(7) 0.0303(7) Uani 0.332(4) 1 d PD A 2
C32B C 0.1977(18) 0.0750(10) 0.1641(8) 0.0301(11) Uani 0.332(4) 1 d PD A 2
H32B H 0.2279 0.1321 0.2292 0.036 Uiso 0.332(4) 1 d PR A 2
C33B C 0.2375(15) 0.0935(9) 0.0810(8) 0.0336(13) Uani 0.332(4) 1 d PD A 2
H33B H 0.2922 0.1555 0.0850 0.040 Uiso 0.332(4) 1 d PR A 2
C34B C 0.2098(11) 0.0151(9) -0.0189(7) 0.0343(14) Uani 0.332(4) 1 d PD A 2
H34B H 0.2315 0.0219 -0.0798 0.041 Uiso 0.332(4) 1 d PR A 2
C35B C 0.1428(9) -0.0823(8) -0.0379(6) 0.0331(13) Uani 0.332(4) 1 d PD A 2
H35B H 0.1108 -0.1380 -0.1032 0.040 Uiso 0.332(4) 1 d PR A 2
C36B C 0.1016(7) -0.1034(7) 0.0439(6) 0.0294(11) Uani 0.332(4) 1 d PD A 2
C41B C -0.2031(11) -0.4071(8) 0.0127(12) 0.0299(8) Uani 0.332(4) 1 d PD A 2
C42B C -0.0873(8) -0.3730(6) -0.0094(5) 0.0314(12) Uani 0.332(4) 1 d PD A 2
C43B C -0.0253(8) -0.4471(7) -0.0805(7) 0.0338(12) Uani 0.332(4) 1 d PD A 2
H43B H 0.0448 -0.4331 -0.1150 0.041 Uiso 0.332(4) 1 d PR A 2
C44B C -0.0784(10) -0.5546(7) -0.1293(8) 0.0386(14) Uani 0.332(4) 1 d PD A 2
H44B H -0.0440 -0.6125 -0.1814 0.046 Uiso 0.332(4) 1 d PR A 2
C45B C -0.1948(13) -0.5899(8) -0.1076(11) 0.0376(14) Uani 0.332(4) 1 d PD A 2
H45B H -0.2340 -0.6631 -0.1311 0.045 Uiso 0.332(4) 1 d PR A 2
C46B C -0.2576(16) -0.5154(8) -0.0361(14) 0.0292(17) Uani 0.332(4) 1 d PD A 2
H46B H -0.3317 -0.5324 -0.0070 0.035 Uiso 0.332(4) 1 d PR A 2
C11 C 0.0564(3) 0.0919(3) 0.3535(3) 0.0340(7) Uani 1 1 d . . .
C12 C -0.0353(4) 0.1484(3) 0.3375(3) 0.0423(8) Uani 1 1 d . A .
H12A H -0.0905 0.1156 0.2762 0.051 Uiso 1 1 d R . .
C13 C -0.0474(5) 0.2508(4) 0.4100(3) 0.0505(10) Uani 1 1 d . . .
H13A H -0.1115 0.2889 0.3992 0.061 Uiso 1 1 d R A .
C14 C 0.0317(5) 0.2965(3) 0.4987(4) 0.0538(11) Uani 1 1 d . A .
H14A H 0.0263 0.3685 0.5478 0.065 Uiso 1 1 d R . .
C15 C 0.1196(5) 0.2406(4) 0.5156(4) 0.0596(12) Uani 1 1 d . . .
H15A H 0.1724 0.2716 0.5782 0.072 Uiso 1 1 d R A .
C16 C 0.1330(4) 0.1382(3) 0.4429(3) 0.0485(10) Uani 1 1 d . A .
H16A H 0.1951 0.0990 0.4548 0.058 Uiso 1 1 d R . .
C21 C 0.1945(3) -0.0861(3) 0.3122(3) 0.0358(8) Uani 1 1 d . . .
C22 C 0.1611(4) -0.1342(4) 0.3769(4) 0.0475(10) Uani 1 1 d . A .
H22A H 0.0739 -0.1500 0.3858 0.057 Uiso 1 1 d R . .
C23 C 0.2553(5) -0.1576(4) 0.4293(4) 0.0574(12) Uani 1 1 d . . .
H23A H 0.2333 -0.1905 0.4743 0.069 Uiso 1 1 d R A .
C24 C 0.3804(4) -0.1349(4) 0.4157(4) 0.0515(10) Uani 1 1 d . A .
H24A H 0.4450 -0.1505 0.4524 0.062 Uiso 1 1 d R . .
C25 C 0.4125(4) -0.0896(4) 0.3506(4) 0.0535(11) Uani 1 1 d . . .
H25A H 0.4997 -0.0732 0.3421 0.064 Uiso 1 1 d R A .
C26 C 0.3201(4) -0.0658(4) 0.2980(3) 0.0465(9) Uani 1 1 d . A .
H26A H 0.3432 -0.0364 0.2506 0.056 Uiso 1 1 d R . .
C51 C -0.3926(3) -0.2642(3) 0.0508(3) 0.0314(7) Uani 1 1 d . . .
C52 C -0.4585(4) -0.3358(3) -0.0409(3) 0.0381(8) Uani 1 1 d . A .
H52A H -0.4370 -0.4072 -0.0755 0.046 Uiso 1 1 d R . .
C53 C -0.5553(4) -0.3035(3) -0.0818(3) 0.0452(9) Uani 1 1 d . . .
H53A H -0.6013 -0.3532 -0.1446 0.054 Uiso 1 1 d R A .
C54 C -0.5852(4) -0.2008(4) -0.0335(3) 0.0455(9) Uani 1 1 d . A .
H54A H -0.6539 -0.1797 -0.0611 0.055 Uiso 1 1 d R . .
C55 C -0.5185(4) -0.1280(3) 0.0567(3) 0.0478(10) Uani 1 1 d . . .
H55A H -0.5356 -0.0549 0.0886 0.057 Uiso 1 1 d R A .
C56 C -0.4231(4) -0.1599(3) 0.0993(3) 0.0390(8) Uani 1 1 d . A .
H56A H -0.3779 -0.1103 0.1625 0.047 Uiso 1 1 d R . .
C61 C -0.3481(3) -0.3592(3) 0.1910(3) 0.0321(7) Uani 1 1 d . . .
C62 C -0.4717(4) -0.3463(3) 0.2134(3) 0.0436(9) Uani 1 1 d . A .
H62A H -0.5195 -0.3117 0.1822 0.052 Uiso 1 1 d R . .
C63 C -0.5277(4) -0.3860(3) 0.2781(4) 0.0502(10) Uani 1 1 d . . .
H63A H -0.6131 -0.3767 0.2941 0.060 Uiso 1 1 d R A .
C64 C -0.4591(4) -0.4370(3) 0.3220(3) 0.0468(9) Uani 1 1 d . A .
H64A H -0.4969 -0.4623 0.3685 0.056 Uiso 1 1 d R . .
C65 C -0.3353(4) -0.4501(3) 0.3007(3) 0.0436(9) Uani 1 1 d . . .
H65A H -0.2892 -0.4875 0.3297 0.052 Uiso 1 1 d R A .
C66 C -0.2800(4) -0.4116(3) 0.2347(3) 0.0384(8) Uani 1 1 d . A .
H66A H -0.1940 -0.4199 0.2201 0.046 Uiso 1 1 d R . .
Cl1B Cl -0.4701(2) -0.2874(2) 0.59454(16) 0.1179(7) Uani 1 1 d . . .
C10A C 0.1715(5) 0.3910(5) 0.3331(5) 0.0798(17) Uani 1 1 d . . .
H1B H 0.1717 0.3352 0.3561 0.096 Uiso 1 1 d R . .
H1C H 0.0860 0.3925 0.3133 0.096 Uiso 1 1 d R . .
C20A C -0.5663(6) -0.2460(5) 0.6924(5) 0.0828(18) Uani 1 1 d . . .
H2A H -0.5224 -0.2402 0.7533 0.099 Uiso 1 1 d R . .
H2B H -0.6393 -0.2991 0.6763 0.099 Uiso 1 1 d R . .
Cl2A Cl 0.25921(14) 0.35977(11) 0.22870(11) 0.0707(3) Uani 1 1 d . . .
Cl2B Cl 0.2254(2) 0.51580(18) 0.43277(18) 0.1267(9) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.poly.2004.01.015 2004
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
N' Pt N'' 20.93(18) . . ?
N' Pt P2 95.14(10) . . ?
N'' Pt P2 77.33(16) . . ?
N' Pt Cl1 169.83(10) . . ?
N'' Pt Cl1 168.19(14) . . ?
P2 Pt Cl1 91.29(3) . . ?
N' Pt P1 80.85(10) . . ?
N'' Pt P1 98.09(16) . . ?
P2 Pt P1 174.84(3) . . ?
Cl1 Pt P1 93.14(3) . . ?
C31A P1 C11 107.7(3) . . ?
C31A P1 C21 108.8(3) . . ?
C11 P1 C21 104.53(17) . . ?
C31A P1 C31B 3.0(6) . . ?
C11 P1 C31B 105.6(4) . . ?
C21 P1 C31B 107.6(6) . . ?
C31A P1 Pt 100.5(3) . . ?
C11 P1 Pt 120.32(12) . . ?
C21 P1 Pt 114.48(12) . . ?
C31B P1 Pt 103.4(4) . . ?
C41B P2 C61 108.2(5) . . ?
C41B P2 C51 106.5(7) . . ?
C61 P2 C51 106.42(16) . . ?
C41B P2 C41A 3.1(9) . . ?
C61 P2 C41A 105.2(3) . . ?
C51 P2 C41A 108.6(3) . . ?
C41B P2 Pt 105.2(3) . . ?
C61 P2 Pt 116.91(11) . . ?
C51 P2 Pt 113.09(11) . . ?
C41A P2 Pt 106.1(2) . . ?
C1' N' C36A 114.6(4) . . ?
C1' N' Pt 128.6(3) . . ?
C36A N' Pt 116.8(3) . . ?
N' C1' C42A 127.6(4) . . ?
C36A C31A C32A 121.6(6) . . ?
C36A C31A P1 114.3(5) . . ?
C32A C31A P1 123.9(6) . . ?
C33A C32A C31A 120.0(6) . . ?
C32A C33A C34A 118.0(6) . . ?
C33A C34A C35A 121.6(6) . . ?
C36A C35A C34A 120.5(5) . . ?
C31A C36A C35A 118.3(5) . . ?
C31A C36A N' 118.0(5) . . ?
C35A C36A N' 123.8(5) . . ?
C46A C41A C42A 117.4(6) . . ?
C46A C41A P2 119.8(6) . . ?
C42A C41A P2 122.6(5) . . ?
C43A C42A C41A 120.6(5) . . ?
C43A C42A C1' 112.1(5) . . ?
C41A C42A C1' 127.2(5) . . ?
C44A C43A C42A 120.1(6) . . ?
C43A C44A C45A 120.3(6) . . ?
C44A C45A C46A 121.0(6) . . ?
C41A C46A C45A 120.5(6) . . ?
C1'' N'' C42B 118.1(6) . . ?
C1'' N'' Pt 121.0(5) . . ?
C42B N'' Pt 120.7(4) . . ?
N'' C1'' C36B 131.6(7) . . ?
C32B C31B C36B 117.3(7) . . ?
C32B C31B P1 119.0(7) . . ?
C36B C31B P1 123.5(6) . . ?
C31B C32B C33B 120.2(7) . . ?
C34B C33B C32B 121.4(7) . . ?
C35B C34B C33B 120.4(7) . . ?
C34B C35B C36B 119.6(7) . . ?
C35B C36B C31B 121.1(6) . . ?
C35B C36B C1'' 110.3(6) . . ?
C31B C36B C1'' 128.6(6) . . ?
C42B C41B C46B 121.5(7) . . ?
C42B C41B P2 113.3(6) . . ?
C46B C41B P2 125.1(7) . . ?
C43B C42B C41B 118.3(6) . . ?
C43B C42B N'' 125.7(6) . . ?
C41B C42B N'' 116.0(6) . . ?
C42B C43B C44B 120.8(6) . . ?
C45B C44B C43B 121.5(7) . . ?
C46B C45B C44B 117.9(7) . . ?
C45B C46B C41B 120.1(7) . . ?
C16 C11 C12 119.2(4) . . ?
C16 C11 P1 121.3(3) . . ?
C12 C11 P1 119.5(3) . . ?
C13 C12 C11 120.2(4) . . ?
C14 C13 C12 119.6(4) . . ?
C15 C14 C13 120.3(4) . . ?
C14 C15 C16 120.4(4) . . ?
C11 C16 C15 120.2(4) . . ?
C26 C21 C22 119.6(3) . . ?
C26 C21 P1 122.5(3) . . ?
C22 C21 P1 117.7(3) . . ?
C21 C22 C23 119.5(4) . . ?
C24 C23 C22 120.2(4) . . ?
C25 C24 C23 120.0(4) . . ?
C24 C25 C26 120.5(4) . . ?
C21 C26 C25 120.2(4) . . ?
C52 C51 C56 119.4(3) . . ?
C52 C51 P2 122.5(3) . . ?
C56 C51 P2 118.1(3) . . ?
C53 C52 C51 119.8(4) . . ?
C54 C53 C52 120.6(4) . . ?
C53 C54 C55 120.2(4) . . ?
C54 C55 C56 119.8(4) . . ?
C55 C56 C51 120.3(4) . . ?
C62 C61 C66 119.4(3) . . ?
C62 C61 P2 121.3(3) . . ?
C66 C61 P2 119.2(3) . . ?
C61 C62 C63 120.2(4) . . ?
C64 C63 C62 120.0(4) . . ?
C65 C64 C63 120.4(4) . . ?
C64 C65 C66 119.5(4) . . ?
C65 C66 C61 120.4(4) . . ?
Cl2A C10A Cl2B 113.6(3) . . ?
Cl1B C20A Cl 111.9(3) . . ?
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
Pt N' 2.038(4) . ?
Pt N'' 2.107(7) . ?
Pt P2 2.2857(8) . ?
Pt Cl1 2.2875(9) . ?
Pt P1 2.2936(8) . ?
P1 C31A 1.807(7) . ?
P1 C11 1.810(4) . ?
P1 C21 1.820(4) . ?
P1 C31B 1.837(8) . ?
P2 C41B 1.798(8) . ?
P2 C61 1.814(4) . ?
P2 C51 1.816(3) . ?
P2 C41A 1.827(7) . ?
Cl C20A 1.751(6) . ?
N' C1' 1.301(6) . ?
N' C36A 1.467(6) . ?
C1' C42A 1.488(7) . ?
C31A C36A 1.359(10) . ?
C31A C32A 1.413(9) . ?
C32A C33A 1.371(10) . ?
C33A C34A 1.381(8) . ?
C34A C35A 1.389(7) . ?
C35A C36A 1.379(8) . ?
C41A C46A 1.389(9) . ?
C41A C42A 1.464(10) . ?
C42A C43A 1.395(8) . ?
C43A C44A 1.369(7) . ?
C44A C45A 1.399(9) . ?
C45A C46A 1.403(10) . ?
N'' C1'' 1.241(8) . ?
N'' C42B 1.469(8) . ?
C1'' C36B 1.494(8) . ?
C31B C32B 1.393(11) . ?
C31B C36B 1.453(11) . ?
C32B C33B 1.403(11) . ?
C33B C34B 1.398(10) . ?
C34B C35B 1.365(8) . ?
C35B C36B 1.407(9) . ?
C41B C42B 1.371(11) . ?
C41B C46B 1.406(10) . ?
C42B C43B 1.363(9) . ?
C43B C44B 1.392(8) . ?
C44B C45B 1.380(9) . ?
C45B C46B 1.374(11) . ?
C11 C16 1.379(5) . ?
C11 C12 1.396(5) . ?
C12 C13 1.388(6) . ?
C13 C14 1.386(6) . ?
C14 C15 1.364(7) . ?
C15 C16 1.392(6) . ?
C21 C26 1.383(5) . ?
C21 C22 1.393(5) . ?
C22 C23 1.396(6) . ?
C23 C24 1.381(7) . ?
C24 C25 1.369(6) . ?
C25 C26 1.387(6) . ?
C51 C52 1.393(5) . ?
C51 C56 1.395(5) . ?
C52 C53 1.388(5) . ?
C53 C54 1.374(6) . ?
C54 C55 1.388(6) . ?
C55 C56 1.388(5) . ?
C61 C62 1.387(5) . ?
C61 C66 1.394(5) . ?
C62 C63 1.390(6) . ?
C63 C64 1.385(6) . ?
C64 C65 1.385(6) . ?
C65 C66 1.393(5) . ?
Cl1B C20A 1.714(6) . ?
C10A Cl2A 1.728(6) . ?
C10A Cl2B 1.744(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
N' Pt P1 C31A 22.3(3) . . . . ?
N'' Pt P1 C31A 34.3(3) . . . . ?
P2 Pt P1 C31A 61.4(4) . . . . ?
Cl1 Pt P1 C31A -149.4(3) . . . . ?
N' Pt P1 C11 140.17(17) . . . . ?
N'' Pt P1 C11 152.1(2) . . . . ?
P2 Pt P1 C11 179(14) . . . . ?
Cl1 Pt P1 C11 -31.57(14) . . . . ?
N' Pt P1 C21 -93.98(17) . . . . ?
N'' Pt P1 C21 -82.1(2) . . . . ?
P2 Pt P1 C21 -54.9(4) . . . . ?
Cl1 Pt P1 C21 94.27(14) . . . . ?
N' Pt P1 C31B 22.8(6) . . . . ?
N'' Pt P1 C31B 34.7(6) . . . . ?
P2 Pt P1 C31B 61.9(7) . . . . ?
Cl1 Pt P1 C31B -149.0(6) . . . . ?
N' Pt P2 C41B 31.0(7) . . . . ?
N'' Pt P2 C41B 19.9(7) . . . . ?
Cl1 Pt P2 C41B -156.9(7) . . . . ?
P1 Pt P2 C41B -7.7(8) . . . . ?
N' Pt P2 C61 151.06(16) . . . . ?
N'' Pt P2 C61 140.0(2) . . . . ?
Cl1 Pt P2 C61 -36.84(13) . . . . ?
P1 Pt P2 C61 112.4(4) . . . . ?
N' Pt P2 C51 -84.82(16) . . . . ?
N'' Pt P2 C51 -95.9(2) . . . . ?
Cl1 Pt P2 C51 87.28(13) . . . . ?
P1 Pt P2 C51 -123.5(3) . . . . ?
N' Pt P2 C41A 34.1(3) . . . . ?
N'' Pt P2 C41A 23.0(4) . . . . ?
Cl1 Pt P2 C41A -153.8(3) . . . . ?
P1 Pt P2 C41A -4.6(5) . . . . ?
N'' Pt N' C1' 6.2(7) . . . . ?
P2 Pt N' C1' -25.4(4) . . . . ?
Cl1 Pt N' C1' -154.3(4) . . . . ?
P1 Pt N' C1' 151.4(4) . . . . ?
N'' Pt N' C36A -174.6(8) . . . . ?
P2 Pt N' C36A 153.8(2) . . . . ?
Cl1 Pt N' C36A 24.8(8) . . . . ?
P1 Pt N' C36A -29.5(2) . . . . ?
C36A N' C1' C42A -178.4(3) . . . . ?
Pt N' C1' C42A 0.7(6) . . . . ?
C11 P1 C31A C36A -143.1(4) . . . . ?
C21 P1 C31A C36A 104.2(4) . . . . ?
C31B P1 C31A C36A 172(16) . . . . ?
Pt P1 C31A C36A -16.3(5) . . . . ?
C11 P1 C31A C32A 32.7(3) . . . . ?
C21 P1 C31A C32A -80.1(2) . . . . ?
C31B P1 C31A C32A -12(16) . . . . ?
Pt P1 C31A C32A 159.43(14) . . . . ?
C36A C31A C32A C33A -0.01(9) . . . . ?
P1 C31A C32A C33A -175.5(5) . . . . ?
C31A C32A C33A C34A 0.01(8) . . . . ?
C32A C33A C34A C35A 0.02(19) . . . . ?
C33A C34A C35A C36A 0.0(3) . . . . ?
C32A C31A C36A C35A -0.02(19) . . . . ?
P1 C31A C36A C35A 175.8(5) . . . . ?
C32A C31A C36A N' 179.95(11) . . . . ?
P1 C31A C36A N' -4.2(5) . . . . ?
C34A C35A C36A C31A 0.1(2) . . . . ?
C34A C35A C36A N' -179.93(17) . . . . ?
C1' N' C36A C31A -153.0(4) . . . . ?
Pt N' C36A C31A 27.7(4) . . . . ?
C1' N' C36A C35A 26.9(5) . . . . ?
Pt N' C36A C35A -152.3(3) . . . . ?
C41B P2 C41A C46A -132(12) . . . . ?
C61 P2 C41A C46A 29.3(3) . . . . ?
C51 P2 C41A C46A -84.3(3) . . . . ?
Pt P2 C41A C46A 153.83(16) . . . . ?
C41B P2 C41A C42A 43(12) . . . . ?
C61 P2 C41A C42A -155.9(4) . . . . ?
C51 P2 C41A C42A 90.5(5) . . . . ?
Pt P2 C41A C42A -31.4(6) . . . . ?
C46A C41A C42A C43A 0.02(8) . . . . ?
P2 C41A C42A C43A -174.9(6) . . . . ?
C46A C41A C42A C1' -179.87(12) . . . . ?
P2 C41A C42A C1' 5.2(6) . . . . ?
N' C1' C42A C43A -163.7(4) . . . . ?
N' C1' C42A C41A 16.2(4) . . . . ?
C41A C42A C43A C44A 0.01(8) . . . . ?
C1' C42A C43A C44A 179.92(11) . . . . ?
C42A C43A C44A C45A -0.11(18) . . . . ?
C43A C44A C45A C46A 0.2(2) . . . . ?
C42A C41A C46A C45A 0.05(18) . . . . ?
P2 C41A C46A C45A 175.1(6) . . . . ?
C44A C45A C46A C41A -0.2(2) . . . . ?
N' Pt N'' C1'' 1.0(6) . . . . ?
P2 Pt N'' C1'' 148.7(7) . . . . ?
Cl1 Pt N'' C1'' 164.3(7) . . . . ?
P1 Pt N'' C1'' -33.8(7) . . . . ?
N' Pt N'' C42B -174.1(10) . . . . ?
P2 Pt N'' C42B -26.4(4) . . . . ?
Cl1 Pt N'' C42B -10.8(13) . . . . ?
P1 Pt N'' C42B 151.1(4) . . . . ?
C42B N'' C1'' C36B -174.2(7) . . . . ?
Pt N'' C1'' C36B 10.6(12) . . . . ?
C31A P1 C31B C32B 161(16) . . . . ?
C11 P1 C31B C32B 25.0(4) . . . . ?
C21 P1 C31B C32B -86.3(4) . . . . ?
Pt P1 C31B C32B 152.2(3) . . . . ?
C31A P1 C31B C36B -15(15) . . . . ?
C11 P1 C31B C36B -151.0(9) . . . . ?
C21 P1 C31B C36B 97.8(10) . . . . ?
Pt P1 C31B C36B -23.7(12) . . . . ?
C36B C31B C32B C33B 0.00(8) . . . . ?
P1 C31B C32B C33B -176.2(11) . . . . ?
C31B C32B C33B C34B 0.01(9) . . . . ?
C32B C33B C34B C35B 0.0(2) . . . . ?
C33B C34B C35B C36B 0.0(3) . . . . ?
C34B C35B C36B C31B 0.0(3) . . . . ?
C34B C35B C36B C1'' -179.98(17) . . . . ?
C32B C31B C36B C35B -0.02(19) . . . . ?
P1 C31B C36B C35B 176.0(12) . . . . ?
C32B C31B C36B C1'' 179.98(14) . . . . ?
P1 C31B C36B C1'' -4.0(12) . . . . ?
N'' C1'' C36B C35B -164.2(9) . . . . ?
N'' C1'' C36B C31B 15.8(10) . . . . ?
C61 P2 C41B C42B -141.2(8) . . . . ?
C51 P2 C41B C42B 104.8(10) . . . . ?
C41A P2 C41B C42B -122(13) . . . . ?
Pt P2 C41B C42B -15.5(12) . . . . ?
C61 P2 C41B C46B 35.6(5) . . . . ?
C51 P2 C41B C46B -78.4(4) . . . . ?
C41A P2 C41B C46B 54(12) . . . . ?
Pt P2 C41B C46B 161.3(3) . . . . ?
C46B C41B C42B C43B 0.01(9) . . . . ?
P2 C41B C42B C43B 177.0(12) . . . . ?
C46B C41B C42B N'' -179.94(12) . . . . ?
P2 C41B C42B N'' -3.0(12) . . . . ?
C1'' N'' C42B C43B 29.2(10) . . . . ?
Pt N'' C42B C43B -155.6(7) . . . . ?
C1'' N'' C42B C41B -150.9(10) . . . . ?
Pt N'' C42B C41B 24.4(7) . . . . ?
C41B C42B C43B C44B 0.01(9) . . . . ?
N'' C42B C43B C44B 179.96(13) . . . . ?
C42B C43B C44B C45B -0.1(2) . . . . ?
C43B C44B C45B C46B 0.1(3) . . . . ?
C44B C45B C46B C41B -0.1(3) . . . . ?
C42B C41B C46B C45B 0.0(2) . . . . ?
P2 C41B C46B C45B -176.6(13) . . . . ?
C31A P1 C11 C16 -114.9(4) . . . . ?
C21 P1 C11 C16 0.7(4) . . . . ?
C31B P1 C11 C16 -112.7(6) . . . . ?
Pt P1 C11 C16 131.1(3) . . . . ?
C31A P1 C11 C12 66.6(4) . . . . ?
C21 P1 C11 C12 -177.8(3) . . . . ?
C31B P1 C11 C12 68.8(6) . . . . ?
Pt P1 C11 C12 -47.4(3) . . . . ?
C16 C11 C12 C13 1.2(6) . . . . ?
P1 C11 C12 C13 179.7(3) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C12 C13 C14 C15 -1.1(7) . . . . ?
C13 C14 C15 C16 1.6(8) . . . . ?
C12 C11 C16 C15 -0.7(6) . . . . ?
P1 C11 C16 C15 -179.1(4) . . . . ?
C14 C15 C16 C11 -0.7(7) . . . . ?
C31A P1 C21 C26 26.2(5) . . . . ?
C11 P1 C21 C26 -88.7(4) . . . . ?
C31B P1 C21 C26 23.3(5) . . . . ?
Pt P1 C21 C26 137.6(3) . . . . ?
C31A P1 C21 C22 -159.3(4) . . . . ?
C11 P1 C21 C22 85.9(3) . . . . ?
C31B P1 C21 C22 -162.2(5) . . . . ?
Pt P1 C21 C22 -47.8(4) . . . . ?
C26 C21 C22 C23 2.3(7) . . . . ?
P1 C21 C22 C23 -172.4(4) . . . . ?
C21 C22 C23 C24 -1.1(8) . . . . ?
C22 C23 C24 C25 -0.1(8) . . . . ?
C23 C24 C25 C26 0.2(8) . . . . ?
C22 C21 C26 C25 -2.3(7) . . . . ?
P1 C21 C26 C25 172.2(4) . . . . ?
C24 C25 C26 C21 1.0(7) . . . . ?
C41B P2 C51 C52 28.1(5) . . . . ?
C61 P2 C51 C52 -87.2(3) . . . . ?
C41A P2 C51 C52 25.7(4) . . . . ?
Pt P2 C51 C52 143.1(3) . . . . ?
C41B P2 C51 C56 -153.5(5) . . . . ?
C61 P2 C51 C56 91.2(3) . . . . ?
C41A P2 C51 C56 -155.9(4) . . . . ?
Pt P2 C51 C56 -38.5(3) . . . . ?
C56 C51 C52 C53 -1.3(6) . . . . ?
P2 C51 C52 C53 177.0(3) . . . . ?
C51 C52 C53 C54 1.2(6) . . . . ?
C52 C53 C54 C55 0.2(7) . . . . ?
C53 C54 C55 C56 -1.3(7) . . . . ?
C54 C55 C56 C51 1.1(6) . . . . ?
C52 C51 C56 C55 0.2(6) . . . . ?
P2 C51 C56 C55 -178.3(3) . . . . ?
C41B P2 C61 C62 -128.3(6) . . . . ?
C51 P2 C61 C62 -14.2(3) . . . . ?
C41A P2 C61 C62 -129.3(4) . . . . ?
Pt P2 C61 C62 113.2(3) . . . . ?
C41B P2 C61 C66 55.5(6) . . . . ?
C51 P2 C61 C66 169.6(3) . . . . ?
C41A P2 C61 C66 54.5(4) . . . . ?
Pt P2 C61 C66 -62.9(3) . . . . ?
C66 C61 C62 C63 -0.6(6) . . . . ?
P2 C61 C62 C63 -176.7(3) . . . . ?
C61 C62 C63 C64 1.2(6) . . . . ?
C62 C63 C64 C65 -1.0(7) . . . . ?
C63 C64 C65 C66 0.0(6) . . . . ?
C64 C65 C66 C61 0.7(6) . . . . ?
C62 C61 C66 C65 -0.4(5) . . . . ?
P2 C61 C66 C65 175.9(3) . . . . ?
