#------------------------------------------------------------------------------
#$Date: 2026-04-22 03:09:11 +0200 (Wed, 22 Apr 2026) $
#$Revision: 305595 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/19/7251907.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_7251907
loop_
_publ_author_name
'Moustafa, Mohamed E.'
'Boyle, Paul D.'
'Puddephatt, Richard J.'
_publ_section_title
;
 Benzylidene insertion reactions in organoplatinum chemistry: mechanism
 and selectivity
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              20600
_journal_page_last               20608
_journal_paper_doi               10.1039/D6RA02340A
_journal_volume                  16
_journal_year                    2026
_chemical_formula_sum            'C33.5 H35 Br2 Cl N2 Pt'
_chemical_formula_weight         855.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc29kq3q
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-01-03 deposited with the CCDC.	2026-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                108.025(5)
_cell_angle_beta                 90.548(4)
_cell_angle_gamma                96.956(12)
_cell_formula_units_Z            4
_cell_length_a                   13.292(4)
_cell_length_b                   13.325(3)
_cell_length_c                   19.049(6)
_cell_measurement_reflns_used    9432
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.67
_cell_measurement_theta_min      2.33
_cell_volume                     3180.7(16)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex3
_computing_data_reduction        SAINT
_computing_molecular_graphics    Mercury
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            324438
_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         36.351
_diffrn_reflns_theta_min         2.794
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    7.033
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.4776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_description       prism
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.049
_refine_diff_density_max         1.696
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         30855
_refine_ls_number_restraints     744
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0218P)²+1.6262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0581
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23736
_reflns_number_total             30855
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ra02340a3.cif
_cod_data_source_block           complex_4
_cod_original_cell_volume        3180.8(16)
_cod_original_formula_sum        'C33.50 H35 Br2 Cl N2 Pt'
_cod_database_code               7251907
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.311
_shelx_estimated_absorpt_t_max   0.724
loop_
_space_group_symop_operation_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_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
Pt1A Pt 0.54515(2) 0.18180(2) 0.32552(2) 0.01607(2) Uani 1 1 d . . . . .
Br1A Br 0.72071(2) 0.13140(2) 0.35492(2) 0.02399(4) Uani 1 1 d . . . . .
Br2A Br 0.61295(2) 0.36945(2) 0.35619(2) 0.02730(5) Uani 1 1 d . . . . .
N1A N 0.50640(13) 0.19250(13) 0.43747(9) 0.0168(3) Uani 1 1 d . . . . .
N2A N 0.48259(13) 0.02911(13) 0.31293(9) 0.0177(3) Uani 1 1 d . . . . .
C1A C 0.59077(16) 0.1600(2) 0.21920(12) 0.0245(4) Uani 1 1 d . . . . .
H1A1 H 0.654976 0.208139 0.223387 0.029 Uiso 1 1 calc R U . . .
H1A2 H 0.608231 0.086533 0.200751 0.029 Uiso 1 1 calc R U . . .
C2A C 0.52388(17) 0.1751(2) 0.15682(12) 0.0242(4) Uani 1 1 d . . . . .
C3A C 0.44693(17) 0.07577(19) 0.11792(12) 0.0250(4) Uani 1 1 d . . . . .
H3A1 H 0.399385 0.061489 0.153735 0.037 Uiso 1 1 calc R U . . .
H3A2 H 0.483377 0.014214 0.097658 0.037 Uiso 1 1 calc R U . . .
H3A3 H 0.409323 0.088733 0.077760 0.037 Uiso 1 1 calc R U . . .
C4A C 0.59923(19) 0.1870(3) 0.09752(14) 0.0364(6) Uani 1 1 d . . . . .
H4A1 H 0.561374 0.186016 0.052868 0.055 Uiso 1 1 calc R U . . .
H4A2 H 0.639994 0.127862 0.085510 0.055 Uiso 1 1 calc R U . . .
H4A3 H 0.644011 0.254519 0.116646 0.055 Uiso 1 1 calc R U . . .
C5A C 0.46660(17) 0.27144(18) 0.18460(12) 0.0235(4) Uani 1 1 d . . . . .
C6A C 0.40553(16) 0.28373(17) 0.24605(12) 0.0206(4) Uani 1 1 d . . . . .
C7A C 0.34378(18) 0.36539(17) 0.26337(13) 0.0243(4) Uani 1 1 d . . . . .
H7A H 0.300164 0.371885 0.303311 0.029 Uiso 1 1 calc R U . . .
C8A C 0.3447(2) 0.43674(18) 0.22380(14) 0.0322(5) Uani 1 1 d . . . . .
H8A H 0.301341 0.490659 0.236013 0.039 Uiso 1 1 calc R U . . .
C9A C 0.4090(2) 0.4292(2) 0.16657(15) 0.0368(6) Uani 1 1 d . . . . .
H9A H 0.412070 0.479513 0.140354 0.044 Uiso 1 1 calc R U . . .
C10A C 0.4690(2) 0.3476(2) 0.14747(14) 0.0325(5) Uani 1 1 d . . . . .
H10A H 0.513233 0.343163 0.108016 0.039 Uiso 1 1 calc R U . . .
C11A C 0.39974(15) 0.20576(16) 0.28985(11) 0.0177(3) Uani 1 1 d . . . . .
H11A H 0.370695 0.135633 0.254089 0.021 Uiso 1 1 calc R U . . .
C12A C 0.33096(15) 0.22460(16) 0.35310(11) 0.0181(4) Uani 1 1 d . . . . .
C13A C 0.34168(17) 0.31905(18) 0.41293(12) 0.0230(4) Uani 1 1 d . . . . .
H13A H 0.391602 0.376234 0.412491 0.028 Uiso 1 1 calc R U . . .
C14A C 0.28038(19) 0.3301(2) 0.47276(13) 0.0286(5) Uani 1 1 d . . . . .
H14A H 0.288475 0.394740 0.512705 0.034 Uiso 1 1 calc R U . . .
C15A C 0.20764(18) 0.2476(2) 0.47449(13) 0.0307(5) Uani 1 1 d . . . . .
H15A H 0.166406 0.255064 0.515801 0.037 Uiso 1 1 calc R U . . .
C16A C 0.19512(17) 0.1539(2) 0.41565(13) 0.0283(5) Uani 1 1 d . . . . .
H16A H 0.145379 0.096944 0.416785 0.034 Uiso 1 1 calc R U . . .
C17A C 0.25518(16) 0.14300(18) 0.35494(12) 0.0214(4) Uani 1 1 d . . . . .
H17A H 0.244568 0.079338 0.314245 0.026 Uiso 1 1 calc R U . . .
C18A C 0.52102(16) 0.27496(17) 0.49840(12) 0.0213(4) Uani 1 1 d . . . . .
H18A H 0.562682 0.337301 0.496768 0.026 Uiso 1 1 calc R U . . .
C19A C 0.47798(18) 0.27492(18) 0.56538(12) 0.0243(4) Uani 1 1 d . . . . .
C20A C 0.41917(17) 0.1836(2) 0.56950(12) 0.0238(4) Uani 1 1 d . . . . .
C21A C 0.40660(15) 0.09295(18) 0.50541(12) 0.0199(4) Uani 1 1 d . . . . .
C22A C 0.34791(17) -0.0066(2) 0.50149(14) 0.0264(5) Uani 1 1 d . . . . .
H22A H 0.316072 -0.014208 0.544309 0.032 Uiso 1 1 calc R U . . .
C23A C 0.33687(17) -0.08932(19) 0.43864(15) 0.0270(5) Uani 1 1 d . . . . .
H23A H 0.298051 -0.154030 0.438685 0.032 Uiso 1 1 calc R U . . .
C24A C 0.38178(16) -0.08330(16) 0.37136(13) 0.0219(4) Uani 1 1 d . . . . .
C25A C 0.37340(17) -0.16827(17) 0.30414(15) 0.0281(5) Uani 1 1 d . . . . .
C26A C 0.42507(19) -0.15378(18) 0.24491(14) 0.0289(5) Uani 1 1 d . . . . .
C27A C 0.47741(17) -0.05346(17) 0.25141(12) 0.0234(4) Uani 1 1 d . . . . .
H27A H 0.511014 -0.043783 0.209739 0.028 Uiso 1 1 calc R U . . .
C28A C 0.43829(15) 0.01407(16) 0.37369(11) 0.0176(3) Uani 1 1 d . . . . .
C29A C 0.45117(14) 0.10200(15) 0.44067(11) 0.0162(3) Uani 1 1 d . . . . .
C30A C 0.4895(2) 0.3772(2) 0.62873(15) 0.0379(6) Uani 1 1 d . . . . .
H30A H 0.424385 0.405697 0.635621 0.057 Uiso 1 1 calc R U . . .
H30B H 0.540720 0.429032 0.617853 0.057 Uiso 1 1 calc R U . . .
H30C H 0.510813 0.363613 0.673961 0.057 Uiso 1 1 calc R U . . .
C31A C 0.3659(2) 0.1814(2) 0.63848(13) 0.0340(6) Uani 1 1 d . . . . .
H31A H 0.405064 0.231220 0.681770 0.051 Uiso 1 1 calc R U . . .
H31B H 0.360023 0.109327 0.642395 0.051 Uiso 1 1 calc R U . . .
H31C H 0.298066 0.202262 0.636210 0.051 Uiso 1 1 calc R U . . .
C32A C 0.3081(2) -0.27199(19) 0.2962(2) 0.0424(7) Uani 1 1 d . . . . .
H32A H 0.251318 -0.281633 0.260550 0.064 Uiso 1 1 calc R U . . .
H32B H 0.281672 -0.271080 0.344268 0.064 Uiso 1 1 calc R U . . .
H32C H 0.348652 -0.330804 0.278771 0.064 Uiso 1 1 calc R U . . .
C33A C 0.4248(2) -0.2402(2) 0.17267(17) 0.0443(7) Uani 1 1 d . . . . .
H33A H 0.460410 -0.297050 0.179423 0.066 Uiso 1 1 calc R U . . .
H33B H 0.459141 -0.211136 0.136547 0.066 Uiso 1 1 calc R U . . .
H33C H 0.354610 -0.269062 0.154725 0.066 Uiso 1 1 calc R U . . .
Pt1B Pt 1.00806(2) 0.83653(2) 0.18858(2) 0.01490(2) Uani 1 1 d . . . . .
Br1B Br 1.19539(2) 0.89410(2) 0.16204(2) 0.01972(4) Uani 1 1 d . . . . .
Br2B Br 1.03901(2) 0.65076(2) 0.15738(2) 0.02075(4) Uani 1 1 d . . . . .
N1B N 0.96581(13) 0.82578(13) 0.07662(9) 0.0174(3) Uani 1 1 d . . . . .
N2B N 0.97766(13) 0.98822(13) 0.20185(9) 0.0173(3) Uani 1 1 d . . . . .
C1B C 1.05712(16) 0.85796(17) 0.29632(11) 0.0194(4) Uani 1 1 d . . . . .
H1B1 H 1.113373 0.814670 0.293361 0.023 Uiso 1 1 calc R U . . .
H1B2 H 1.087338 0.933345 0.317075 0.023 Uiso 1 1 calc R U . . .
C2B C 0.98604(16) 0.83399(17) 0.35484(11) 0.0204(4) Uani 1 1 d . . . . .
C3B C 0.92743(17) 0.92806(18) 0.39411(12) 0.0231(4) Uani 1 1 d . . . . .
H3B1 H 0.882989 0.941977 0.357783 0.035 Uiso 1 1 calc R U . . .
H3B2 H 0.975858 0.991755 0.417369 0.035 Uiso 1 1 calc R U . . .
H3B3 H 0.886417 0.909904 0.432002 0.035 Uiso 1 1 calc R U . . .
C4B C 1.05832(18) 0.8237(2) 0.41539(12) 0.0256(4) Uani 1 1 d . . . . .
H4B1 H 1.019784 0.820402 0.458408 0.038 Uiso 1 1 calc R U . . .
H4B2 H 1.110958 0.885496 0.430039 0.038 Uiso 1 1 calc R U . . .
H4B3 H 1.090120 0.758573 0.396189 0.038 Uiso 1 1 calc R U . . .
C5B C 0.91127(16) 0.73249(17) 0.32141(11) 0.0196(4) Uani 1 1 d . . . . .
C6B C 0.84791(16) 0.72015(17) 0.25848(11) 0.0196(4) Uani 1 1 d . . . . .
C7B C 0.77485(17) 0.62989(18) 0.23384(12) 0.0238(4) Uani 1 1 d . . . . .
H7B H 0.730321 0.622439 0.192719 0.029 Uiso 1 1 calc R U . . .
C8B C 0.76585(19) 0.55123(19) 0.26786(13) 0.0272(5) Uani 1 1 d . . . . .
H8B H 0.715479 0.491055 0.250396 0.033 Uiso 1 1 calc R U . . .
C9B C 0.83090(19) 0.56119(18) 0.32746(13) 0.0271(5) Uani 1 1 d . . . . .
H9B H 0.826744 0.507019 0.350459 0.032 Uiso 1 1 calc R U . . .
C10B C 0.90233(18) 0.65109(18) 0.35338(12) 0.0242(4) Uani 1 1 d . . . . .
H10B H 0.946639 0.657271 0.394350 0.029 Uiso 1 1 calc R U . . .
C11B C 0.85650(15) 0.80491(16) 0.22064(11) 0.0182(4) Uani 1 1 d . . . . .
H11B H 0.844419 0.871660 0.259824 0.022 Uiso 1 1 calc R U . . .
C12B C 0.78141(15) 0.79328(17) 0.15833(12) 0.0197(4) Uani 1 1 d . . . . .
C13B C 0.76685(16) 0.70334(18) 0.09506(12) 0.0229(4) Uani 1 1 d . . . . .
H13B H 0.802308 0.644428 0.091838 0.027 Uiso 1 1 calc R U . . .
C14B C 0.70090(18) 0.7000(2) 0.03719(13) 0.0286(5) Uani 1 1 d . . . . .
H14B H 0.690917 0.638325 -0.005005 0.034 Uiso 1 1 calc R U . . .
C15B C 0.64961(18) 0.7854(2) 0.04015(14) 0.0326(5) Uani 1 1 d . . . . .
H15B H 0.605428 0.783059 0.000032 0.039 Uiso 1 1 calc R U . . .
C16B C 0.66355(18) 0.8746(2) 0.10269(14) 0.0308(5) Uani 1 1 d . . . . .
H16B H 0.628674 0.933709 0.105215 0.037 Uiso 1 1 calc R U . . .
C17B C 0.72785(16) 0.87819(18) 0.16137(12) 0.0235(4) Uani 1 1 d . . . . .
H17B H 0.735523 0.939142 0.204136 0.028 Uiso 1 1 calc R U . . .
C18B C 0.96065(16) 0.74288(16) 0.01605(11) 0.0193(4) Uani 1 1 d . . . . .
H18B H 0.988245 0.681398 0.018356 0.023 Uiso 1 1 calc R U . . .
C19B C 0.91631(16) 0.74137(17) -0.05158(11) 0.0210(4) Uani 1 1 d . . . . .
C20B C 0.87894(15) 0.83170(17) -0.05664(11) 0.0197(4) Uani 1 1 d . . . . .
C21B C 0.88719(15) 0.92278(16) 0.00730(11) 0.0182(4) Uani 1 1 d . . . . .
C22B C 0.85262(16) 1.02192(17) 0.01014(12) 0.0218(4) Uani 1 1 d . . . . .
H22B H 0.823296 1.029310 -0.033374 0.026 Uiso 1 1 calc R U . . .
C23B C 0.86086(16) 1.10535(17) 0.07354(13) 0.0225(4) Uani 1 1 d . . . . .
H23B H 0.837126 1.169558 0.072986 0.027 Uiso 1 1 calc R U . . .
C24B C 0.90409(15) 1.09994(16) 0.14125(12) 0.0195(4) Uani 1 1 d . . . . .
C25B C 0.91438(16) 1.18550(16) 0.20898(13) 0.0222(4) Uani 1 1 d . . . . .
C26B C 0.96091(16) 1.17001(17) 0.26980(12) 0.0220(4) Uani 1 1 d . . . . .
C27B C 0.98975(16) 1.07026(16) 0.26403(12) 0.0197(4) Uani 1 1 d . . . . .
H27B H 1.019461 1.060535 0.306625 0.024 Uiso 1 1 calc R U . . .
C28B C 0.93789(15) 1.00333(15) 0.13990(11) 0.0164(3) Uani 1 1 d . . . . .
C29B C 0.93115(15) 0.91558(15) 0.07285(11) 0.0167(3) Uani 1 1 d . . . . .
C30B C 0.9051(2) 0.63807(19) -0.11420(13) 0.0297(5) Uani 1 1 d . . . . .
H30D H 0.833144 0.609075 -0.123642 0.045 Uiso 1 1 calc R U . . .
H30E H 0.942642 0.587121 -0.100900 0.045 Uiso 1 1 calc R U . . .
H30F H 0.932191 0.650842 -0.158782 0.045 Uiso 1 1 calc R U . . .
C31B C 0.82552(18) 0.83058(19) -0.12691(12) 0.0250(4) Uani 1 1 d . . . . .
H31D H 0.857097 0.785442 -0.169442 0.037 Uiso 1 1 calc R U . . .
H31E H 0.830828 0.903236 -0.129706 0.037 Uiso 1 1 calc R U . . .
H31F H 0.753843 0.802350 -0.127365 0.037 Uiso 1 1 calc R U . . .
C32B C 0.8747(2) 1.28899(18) 0.21786(16) 0.0318(5) Uani 1 1 d . . . . .
H32D H 0.851673 1.291315 0.169425 0.048 Uiso 1 1 calc R U . . .
H32E H 0.928750 1.347975 0.239421 0.048 Uiso 1 1 calc R U . . .
H32F H 0.817708 1.295421 0.250533 0.048 Uiso 1 1 calc R U . . .
C33B C 0.9781(2) 1.25675(19) 0.34309(14) 0.0309(5) Uani 1 1 d . . . . .
H33D H 1.020720 1.318468 0.336860 0.046 Uiso 1 1 calc R U . . .
H33E H 1.012065 1.230596 0.378584 0.046 Uiso 1 1 calc R U . . .
H33F H 0.912687 1.277608 0.361524 0.046 Uiso 1 1 calc R U . . .
C1M C 0.2471(2) -0.3594(3) 0.01421(17) 0.0467(8) Uani 0.53(6) 1 d . . P A 1
H1M1 H 0.217859 -0.368369 0.059848 0.056 Uiso 0.53(6) 1 calc R U P A 1
H1M2 H 0.260293 -0.282199 0.020975 0.056 Uiso 0.53(6) 1 calc R U P A 1
Cl1M Cl 0.36281(6) -0.41370(6) 0.00076(4) 0.03922(14) Uani 0.53(6) 1 d . . P A 1
Cl2M Cl 0.1586(12) -0.4204(15) -0.0607(7) 0.0564(18) Uani 0.53(6) 1 d . . P A 1
C1N C 0.2471(2) -0.3594(3) 0.01421(17) 0.0467(8) Uani 0.47(6) 1 d . . P A 2
H1N1 H 0.211637 -0.379054 0.054486 0.056 Uiso 0.47(6) 1 calc R U P A 2
H1N2 H 0.260795 -0.280812 0.028964 0.056 Uiso 0.47(6) 1 calc R U P A 2
Cl1N Cl 0.36281(6) -0.41370(6) 0.00076(4) 0.03922(14) Uani 0.47(6) 1 d . . P A 2
Cl2N Cl 0.1706(7) -0.4065(7) -0.0662(5) 0.0418(11) Uani 0.47(6) 1 d . . P A 2
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'
Br Br -0.2901 2.4595 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2A Pt1A C1A 98.45(9) . . ?
N2A Pt1A C11A 86.55(7) . . ?
C1A Pt1A C11A 88.37(8) . . ?
N2A Pt1A N1A 78.48(7) . . ?
C1A Pt1A N1A 174.29(8) . . ?
C11A Pt1A N1A 96.20(7) . . ?
N2A Pt1A Br2A 172.90(5) . . ?
C1A Pt1A Br2A 88.64(7) . . ?
C11A Pt1A Br2A 93.37(6) . . ?
N1A Pt1A Br2A 94.48(4) . . ?
N2A Pt1A Br1A 88.80(5) . . ?
C1A Pt1A Br1A 87.03(6) . . ?
C11A Pt1A Br1A 172.92(5) . . ?
N1A Pt1A Br1A 88.09(5) . . ?
Br2A Pt1A Br1A 91.910(18) . . ?
C18A N1A C29A 118.42(18) . . ?
C18A N1A Pt1A 129.57(15) . . ?
C29A N1A Pt1A 111.69(13) . . ?
C27A N2A C28A 118.33(19) . . ?
C27A N2A Pt1A 126.58(16) . . ?
C28A N2A Pt1A 115.01(13) . . ?
C2A C1A Pt1A 123.56(15) . . ?
C2A C1A H1A1 106.4 . . ?
Pt1A C1A H1A1 106.4 . . ?
C2A C1A H1A2 106.4 . . ?
Pt1A C1A H1A2 106.4 . . ?
H1A1 C1A H1A2 106.5 . . ?
C5A C2A C4A 112.1(2) . . ?
C5A C2A C3A 108.87(18) . . ?
C4A C2A C3A 105.6(2) . . ?
C5A C2A C1A 112.24(19) . . ?
C4A C2A C1A 104.59(18) . . ?
C3A C2A C1A 113.19(19) . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2A C4A H4A1 109.5 . . ?
C2A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C2A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C10A C5A C6A 117.9(2) . . ?
C10A C5A C2A 120.9(2) . . ?
C6A C5A C2A 121.04(19) . . ?
C7A C6A C5A 118.9(2) . . ?
C7A C6A C11A 119.7(2) . . ?
C5A C6A C11A 121.27(19) . . ?
C8A C7A C6A 121.7(2) . . ?
C8A C7A H7A 119.1 . . ?
C6A C7A H7A 119.1 . . ?
C9A C8A C7A 119.6(2) . . ?
C9A C8A H8A 120.2 . . ?
C7A C8A H8A 120.2 . . ?
C8A C9A C10A 119.6(2) . . ?
C8A C9A H9A 120.2 . . ?
C10A C9A H9A 120.2 . . ?
C9A C10A C5A 122.0(3) . . ?
C9A C10A H10A 119.0 . . ?
C5A C10A H10A 119.0 . . ?
C12A C11A C6A 117.07(18) . . ?
C12A C11A Pt1A 109.62(13) . . ?
C6A C11A Pt1A 113.21(13) . . ?
C12A C11A H11A 105.3 . . ?
C6A C11A H11A 105.3 . . ?
Pt1A C11A H11A 105.3 . . ?
C17A C12A C13A 117.9(2) . . ?
C17A C12A C11A 119.00(18) . . ?
C13A C12A C11A 123.02(19) . . ?
C14A C13A C12A 120.9(2) . . ?
C14A C13A H13A 119.5 . . ?
C12A C13A H13A 119.5 . . ?
C15A C14A C13A 120.3(2) . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C14A C15A C16A 119.7(2) . . ?
C14A C15A H15A 120.2 . . ?
C16A C15A H15A 120.2 . . ?
C15A C16A C17A 120.2(2) . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A H16A 119.9 . . ?
C16A C17A C12A 120.8(2) . . ?
C16A C17A H17A 119.6 . . ?
C12A C17A H17A 119.6 . . ?
N1A C18A C19A 123.2(2) . . ?
N1A C18A H18A 118.4 . . ?
C19A C18A H18A 118.4 . . ?
C20A C19A C18A 119.3(2) . . ?
C20A C19A C30A 121.8(2) . . ?
C18A C19A C30A 118.6(2) . . ?
C19A C20A C21A 118.1(2) . . ?
C19A C20A C31A 121.5(2) . . ?
C21A C20A C31A 120.4(2) . . ?
C29A C21A C20A 118.1(2) . . ?
C29A C21A C22A 117.6(2) . . ?
C20A C21A C22A 124.2(2) . . ?
C23A C22A C21A 121.6(2) . . ?
C23A C22A H22A 119.2 . . ?
C21A C22A H22A 119.2 . . ?
C22A C23A C24A 122.4(2) . . ?
C22A C23A H23A 118.8 . . ?
C24A C23A H23A 118.8 . . ?
C28A C24A C25A 118.5(2) . . ?
C28A C24A C23A 116.9(2) . . ?
C25A C24A C23A 124.6(2) . . ?
C26A C25A C24A 118.6(2) . . ?
C26A C25A C32A 120.1(2) . . ?
C24A C25A C32A 121.3(3) . . ?
C25A C26A C27A 119.0(2) . . ?
C25A C26A C33A 122.7(2) . . ?
C27A C26A C33A 118.3(3) . . ?
N2A C27A C26A 123.4(2) . . ?
N2A C27A H27A 118.3 . . ?
C26A C27A H27A 118.3 . . ?
N2A C28A C24A 121.83(19) . . ?
N2A C28A C29A 117.27(17) . . ?
C24A C28A C29A 120.90(19) . . ?
N1A C29A C21A 122.80(19) . . ?
N1A C29A C28A 116.65(18) . . ?
C21A C29A C28A 120.54(18) . . ?
C19A C30A H30A 109.5 . . ?
C19A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C19A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C20A C31A H31A 109.5 . . ?
C20A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C20A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C25A C32A H32A 109.5 . . ?
C25A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C25A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C26A C33A H33A 109.5 . . ?
C26A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C26A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
N2B Pt1B C1B 98.31(8) . . ?
N2B Pt1B C11B 86.77(7) . . ?
C1B Pt1B C11B 87.78(8) . . ?
N2B Pt1B N1B 78.68(7) . . ?
C1B Pt1B N1B 175.19(7) . . ?
C11B Pt1B N1B 95.76(7) . . ?
N2B Pt1B Br2B 173.30(5) . . ?
C1B Pt1B Br2B 88.38(6) . . ?
C11B Pt1B Br2B 93.89(6) . . ?
N1B Pt1B Br2B 94.62(5) . . ?
N2B Pt1B Br1B 89.00(5) . . ?
C1B Pt1B Br1B 88.20(6) . . ?
C11B Pt1B Br1B 173.69(5) . . ?
N1B Pt1B Br1B 87.99(5) . . ?
Br2B Pt1B Br1B 90.859(16) . . ?
C18B N1B C29B 118.75(18) . . ?
C18B N1B Pt1B 128.97(15) . . ?
C29B N1B Pt1B 111.92(13) . . ?
C27B N2B C28B 118.25(18) . . ?
C27B N2B Pt1B 126.82(15) . . ?
C28B N2B Pt1B 114.90(13) . . ?
C2B C1B Pt1B 123.12(14) . . ?
C2B C1B H1B1 106.5 . . ?
Pt1B C1B H1B1 106.5 . . ?
C2B C1B H1B2 106.5 . . ?
Pt1B C1B H1B2 106.5 . . ?
H1B1 C1B H1B2 106.5 . . ?
C5B C2B C4B 112.10(18) . . ?
C5B C2B C1B 111.62(17) . . ?
C4B C2B C1B 104.64(17) . . ?
C5B C2B C3B 109.96(17) . . ?
C4B C2B C3B 105.28(17) . . ?
C1B C2B C3B 113.00(18) . . ?
C2B C3B H3B1 109.5 . . ?
C2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C2B C4B H4B1 109.5 . . ?
C2B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C2B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C10B C5B C6B 118.26(19) . . ?
C10B C5B C2B 120.79(19) . . ?
C6B C5B C2B 120.93(19) . . ?
C7B C6B C5B 118.7(2) . . ?
C7B C6B C11B 121.01(19) . . ?
C5B C6B C11B 120.30(18) . . ?
C8B C7B C6B 121.8(2) . . ?
C8B C7B H7B 119.1 . . ?
C6B C7B H7B 119.1 . . ?
C9B C8B C7B 119.4(2) . . ?
C9B C8B H8B 120.3 . . ?
C7B C8B H8B 120.3 . . ?
C8B C9B C10B 119.4(2) . . ?
C8B C9B H9B 120.3 . . ?
C10B C9B H9B 120.3 . . ?
C9B C10B C5B 122.3(2) . . ?
C9B C10B H10B 118.8 . . ?
C5B C10B H10B 118.8 . . ?
C12B C11B C6B 118.42(17) . . ?
C12B C11B Pt1B 110.37(14) . . ?
C6B C11B Pt1B 111.52(14) . . ?
C12B C11B H11B 105.1 . . ?
C6B C11B H11B 105.1 . . ?
Pt1B C11B H11B 105.1 . . ?
C17B C12B C13B 118.3(2) . . ?
C17B C12B C11B 118.53(19) . . ?
C13B C12B C11B 123.02(19) . . ?
C14B C13B C12B 120.4(2) . . ?
C14B C13B H13B 119.8 . . ?
C12B C13B H13B 119.8 . . ?
C15B C14B C13B 120.9(2) . . ?
C15B C14B H14B 119.6 . . ?
C13B C14B H14B 119.6 . . ?
C14B C15B C16B 119.1(2) . . ?
C14B C15B H15B 120.5 . . ?
C16B C15B H15B 120.5 . . ?
C17B C16B C15B 120.6(2) . . ?
C17B C16B H16B 119.7 . . ?
C15B C16B H16B 119.7 . . ?
C16B C17B C12B 120.7(2) . . ?
C16B C17B H17B 119.6 . . ?
C12B C17B H17B 119.6 . . ?
N1B C18B C19B 123.1(2) . . ?
N1B C18B H18B 118.4 . . ?
C19B C18B H18B 118.4 . . ?
C20B C19B C18B 119.20(19) . . ?
C20B C19B C30B 122.8(2) . . ?
C18B C19B C30B 117.8(2) . . ?
C19B C20B C21B 118.33(19) . . ?
C19B C20B C31B 120.48(19) . . ?
C21B C20B C31B 121.09(19) . . ?
C29B C21B C20B 118.12(19) . . ?
C29B C21B C22B 117.37(18) . . ?
C20B C21B C22B 124.51(19) . . ?
C23B C22B C21B 121.6(2) . . ?
C23B C22B H22B 119.2 . . ?
C21B C22B H22B 119.2 . . ?
C22B C23B C24B 122.3(2) . . ?
C22B C23B H23B 118.9 . . ?
C24B C23B H23B 118.9 . . ?
C28B C24B C25B 118.68(19) . . ?
C28B C24B C23B 117.14(19) . . ?
C25B C24B C23B 124.18(19) . . ?
C26B C25B C24B 117.89(19) . . ?
C26B C25B C32B 119.0(2) . . ?
C24B C25B C32B 123.1(2) . . ?
C25B C26B C27B 119.52(19) . . ?
C25B C26B C33B 121.8(2) . . ?
C27B C26B C33B 118.6(2) . . ?
N2B C27B C26B 123.4(2) . . ?
N2B C27B H27B 118.3 . . ?
C26B C27B H27B 118.3 . . ?
N2B C28B C24B 122.10(18) . . ?
N2B C28B C29B 117.03(17) . . ?
C24B C28B C29B 120.87(18) . . ?
N1B C29B C21B 122.40(18) . . ?
N1B C29B C28B 116.85(18) . . ?
C21B C29B C28B 120.72(18) . . ?
C19B C30B H30D 109.5 . . ?
C19B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C19B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C20B C31B H31D 109.5 . . ?
C20B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C20B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C25B C32B H32D 109.5 . . ?
C25B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C25B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C26B C33B H33D 109.5 . . ?
C26B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C26B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
Cl2M C1M Cl1M 112.2(3) . . ?
Cl2M C1M H1M1 109.2 . . ?
Cl1M C1M H1M1 109.2 . . ?
Cl2M C1M H1M2 109.2 . . ?
Cl1M C1M H1M2 109.2 . . ?
H1M1 C1M H1M2 107.9 . . ?
Cl2N C1N Cl1N 110.4(3) . . ?
Cl2N C1N H1N1 109.6 . . ?
Cl1N C1N H1N1 109.6 . . ?
Cl2N C1N H1N2 109.6 . . ?
Cl1N C1N H1N2 109.6 . . ?
H1N1 C1N H1N2 108.1 . . ?
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
Pt1A N2A 2.0429(18) . ?
Pt1A C1A 2.063(2) . ?
Pt1A C11A 2.135(2) . ?
Pt1A N1A 2.1644(19) . ?
Pt1A Br2A 2.4383(7) . ?
Pt1A Br1A 2.6072(6) . ?
N1A C18A 1.322(3) . ?
N1A C29A 1.352(3) . ?
N2A C27A 1.331(3) . ?
N2A C28A 1.362(3) . ?
C1A C2A 1.554(3) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C5A 1.527(3) . ?
C2A C4A 1.549(3) . ?
C2A C3A 1.549(3) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A C10A 1.403(3) . ?
C5A C6A 1.410(3) . ?
C6A C7A 1.402(3) . ?
C6A C11A 1.517(3) . ?
C7A C8A 1.383(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.378(4) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.386(4) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.497(3) . ?
C11A H11A 1.0000 . ?
C12A C17A 1.399(3) . ?
C12A C13A 1.403(3) . ?
C13A C14A 1.388(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.382(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.387(4) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.392(3) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.403(3) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.389(3) . ?
C19A C30A 1.505(3) . ?
C20A C21A 1.418(3) . ?
C20A C31A 1.505(3) . ?
C21A C29A 1.405(3) . ?
C21A C22A 1.435(3) . ?
C22A C23A 1.346(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.439(3) . ?
C23A H23A 0.9500 . ?
C24A C28A 1.406(3) . ?
C24A C25A 1.415(3) . ?
C25A C26A 1.378(4) . ?
C25A C32A 1.505(3) . ?
C26A C27A 1.399(3) . ?
C26A C33A 1.496(4) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.432(3) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
Pt1B N2B 2.0486(17) . ?
Pt1B C1B 2.070(2) . ?
Pt1B C11B 2.142(2) . ?
Pt1B N1B 2.1571(19) . ?
Pt1B Br2B 2.4475(7) . ?
Pt1B Br1B 2.6165(7) . ?
N1B C18B 1.322(3) . ?
N1B C29B 1.355(3) . ?
N2B C27B 1.333(3) . ?
N2B C28B 1.369(3) . ?
C1B C2B 1.551(3) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C5B 1.534(3) . ?
C2B C4B 1.543(3) . ?
C2B C3B 1.551(3) . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C5B C10B 1.393(3) . ?
C5B C6B 1.414(3) . ?
C6B C7B 1.403(3) . ?
C6B C11B 1.511(3) . ?
C7B C8B 1.387(3) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.383(4) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.389(3) . ?
C9B H9B 0.9500 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.502(3) . ?
C11B H11B 1.0000 . ?
C12B C17B 1.395(3) . ?
C12B C13B 1.404(3) . ?
C13B C14B 1.389(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.382(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.391(4) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.386(3) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
C18B C19B 1.405(3) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.386(3) . ?
C19B C30B 1.507(3) . ?
C20B C21B 1.421(3) . ?
C20B C31B 1.504(3) . ?
C21B C29B 1.408(3) . ?
C21B C22B 1.436(3) . ?
C22B C23B 1.358(3) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.433(3) . ?
C23B H23B 0.9500 . ?
C24B C28B 1.407(3) . ?
C24B C25B 1.425(3) . ?
C25B C26B 1.390(3) . ?
C25B C32B 1.497(3) . ?
C26B C27B 1.400(3) . ?
C26B C33B 1.506(3) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.433(3) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C1M Cl2M 1.760(9) . ?
C1M Cl1M 1.766(3) . ?
C1M H1M1 0.9900 . ?
C1M H1M2 0.9900 . ?
C1N Cl2N 1.730(10) . ?
C1N Cl1N 1.766(3) . ?
C1N H1N1 0.9900 . ?
C1N H1N2 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C18A H18A Br2A 0.95 2.91 3.495(2) 120.9 .
C18B H18B Br2B 0.95 2.89 3.484(2) 121.9 .
C18B H18B Cl2M 0.95 2.96 3.646(8) 129.8 1_665
C1M H1M1 Br2B 0.99 3.02 3.887(3) 147.2 1_445
C1N H1N1 Br2B 0.99 3.01 3.887(3) 147.6 1_445
C1N H1N2 Br1B 0.99 3.08 3.811(3) 131.7 1_445
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
Pt1A C1A C2A C5A 40.3(3) . . . . ?
Pt1A C1A C2A C4A 162.10(19) . . . . ?
Pt1A C1A C2A C3A -83.4(2) . . . . ?
C4A C2A C5A C10A 12.6(3) . . . . ?
C3A C2A C5A C10A -103.9(2) . . . . ?
C1A C2A C5A C10A 130.0(2) . . . . ?
C4A C2A C5A C6A -170.7(2) . . . . ?
C3A C2A C5A C6A 72.8(2) . . . . ?
C1A C2A C5A C6A -53.3(3) . . . . ?
C10A C5A C6A C7A 5.4(3) . . . . ?
C2A C5A C6A C7A -171.45(19) . . . . ?
C10A C5A C6A C11A -179.18(19) . . . . ?
C2A C5A C6A C11A 4.0(3) . . . . ?
C5A C6A C7A C8A -2.9(3) . . . . ?
C11A C6A C7A C8A -178.43(19) . . . . ?
C6A C7A C8A C9A -1.1(3) . . . . ?
C7A C8A C9A C10A 2.5(4) . . . . ?
C8A C9A C10A C5A 0.2(4) . . . . ?
C6A C5A C10A C9A -4.1(3) . . . . ?
C2A C5A C10A C9A 172.7(2) . . . . ?
C7A C6A C11A C12A -3.3(3) . . . . ?
C5A C6A C11A C12A -178.71(18) . . . . ?
C7A C6A C11A Pt1A -132.31(17) . . . . ?
C5A C6A C11A Pt1A 52.3(2) . . . . ?
C6A C11A C12A C17A 124.3(2) . . . . ?
Pt1A C11A C12A C17A -104.98(18) . . . . ?
C6A C11A C12A C13A -58.7(3) . . . . ?
Pt1A C11A C12A C13A 72.0(2) . . . . ?
C17A C12A C13A C14A 1.4(3) . . . . ?
C11A C12A C13A C14A -175.6(2) . . . . ?
C12A C13A C14A C15A 0.3(3) . . . . ?
C13A C14A C15A C16A -0.8(4) . . . . ?
C14A C15A C16A C17A -0.3(4) . . . . ?
C15A C16A C17A C12A 2.0(3) . . . . ?
C13A C12A C17A C16A -2.5(3) . . . . ?
C11A C12A C17A C16A 174.6(2) . . . . ?
C29A N1A C18A C19A -3.2(3) . . . . ?
Pt1A N1A C18A C19A 169.77(16) . . . . ?
N1A C18A C19A C20A 1.8(3) . . . . ?
N1A C18A C19A C30A -172.9(2) . . . . ?
C18A C19A C20A C21A 1.1(3) . . . . ?
C30A C19A C20A C21A 175.5(2) . . . . ?
C18A C19A C20A C31A -176.1(2) . . . . ?
C30A C19A C20A C31A -1.6(3) . . . . ?
C19A C20A C21A C29A -2.4(3) . . . . ?
C31A C20A C21A C29A 174.85(19) . . . . ?
C19A C20A C21A C22A -179.9(2) . . . . ?
C31A C20A C21A C22A -2.7(3) . . . . ?
C29A C21A C22A C23A 1.1(3) . . . . ?
C20A C21A C22A C23A 178.6(2) . . . . ?
C21A C22A C23A C24A -0.8(3) . . . . ?
C22A C23A C24A C28A -0.2(3) . . . . ?
C22A C23A C24A C25A 179.3(2) . . . . ?
C28A C24A C25A C26A 3.2(3) . . . . ?
C23A C24A C25A C26A -176.3(2) . . . . ?
C28A C24A C25A C32A -175.6(2) . . . . ?
C23A C24A C25A C32A 4.9(3) . . . . ?
C24A C25A C26A C27A -4.9(3) . . . . ?
C32A C25A C26A C27A 173.9(2) . . . . ?
C24A C25A C26A C33A 177.2(2) . . . . ?
C32A C25A C26A C33A -4.0(4) . . . . ?
C28A N2A C27A C26A 2.9(3) . . . . ?
Pt1A N2A C27A C26A -173.83(16) . . . . ?
C25A C26A C27A N2A 1.9(3) . . . . ?
C33A C26A C27A N2A 179.9(2) . . . . ?
C27A N2A C28A C24A -4.6(3) . . . . ?
Pt1A N2A C28A C24A 172.47(15) . . . . ?
C27A N2A C28A C29A 175.59(18) . . . . ?
Pt1A N2A C28A C29A -7.3(2) . . . . ?
C25A C24A C28A N2A 1.6(3) . . . . ?
C23A C24A C28A N2A -178.87(19) . . . . ?
C25A C24A C28A C29A -178.61(19) . . . . ?
C23A C24A C28A C29A 0.9(3) . . . . ?
C18A N1A C29A C21A 1.7(3) . . . . ?
Pt1A N1A C29A C21A -172.43(15) . . . . ?
C18A N1A C29A C28A -179.18(18) . . . . ?
Pt1A N1A C29A C28A 6.7(2) . . . . ?
C20A C21A C29A N1A 1.0(3) . . . . ?
C22A C21A C29A N1A 178.71(18) . . . . ?
C20A C21A C29A C28A -178.04(18) . . . . ?
C22A C21A C29A C28A -0.4(3) . . . . ?
N2A C28A C29A N1A 0.0(3) . . . . ?
C24A C28A C29A N1A -179.76(18) . . . . ?
N2A C28A C29A C21A 179.18(18) . . . . ?
C24A C28A C29A C21A -0.6(3) . . . . ?
Pt1B C1B C2B C5B 39.7(2) . . . . ?
Pt1B C1B C2B C4B 161.18(15) . . . . ?
Pt1B C1B C2B C3B -84.8(2) . . . . ?
C4B C2B C5B C10B 10.2(3) . . . . ?
C1B C2B C5B C10B 127.2(2) . . . . ?
C3B C2B C5B C10B -106.6(2) . . . . ?
C4B C2B C5B C6B -171.40(19) . . . . ?
C1B C2B C5B C6B -54.4(3) . . . . ?
C3B C2B C5B C6B 71.9(2) . . . . ?
C10B C5B C6B C7B 3.8(3) . . . . ?
C2B C5B C6B C7B -174.64(19) . . . . ?
C10B C5B C6B C11B -178.47(19) . . . . ?
C2B C5B C6B C11B 3.0(3) . . . . ?
C5B C6B C7B C8B -2.4(3) . . . . ?
C11B C6B C7B C8B 180.0(2) . . . . ?
C6B C7B C8B C9B -0.4(4) . . . . ?
C7B C8B C9B C10B 1.7(3) . . . . ?
C8B C9B C10B C5B 0.0(4) . . . . ?
C6B C5B C10B C9B -2.7(3) . . . . ?
C2B C5B C10B C9B 175.7(2) . . . . ?
C7B C6B C11B C12B 3.1(3) . . . . ?
C5B C6B C11B C12B -174.50(19) . . . . ?
C7B C6B C11B Pt1B -126.59(18) . . . . ?
C5B C6B C11B Pt1B 55.8(2) . . . . ?
C6B C11B C12B C17B 127.2(2) . . . . ?
Pt1B C11B C12B C17B -102.6(2) . . . . ?
C6B C11B C12B C13B -56.6(3) . . . . ?
Pt1B C11B C12B C13B 73.6(2) . . . . ?
C17B C12B C13B C14B 0.2(3) . . . . ?
C11B C12B C13B C14B -175.9(2) . . . . ?
C12B C13B C14B C15B 0.9(4) . . . . ?
C13B C14B C15B C16B -1.0(4) . . . . ?
C14B C15B C16B C17B -0.1(4) . . . . ?
C15B C16B C17B C12B 1.3(4) . . . . ?
C13B C12B C17B C16B -1.3(3) . . . . ?
C11B C12B C17B C16B 175.0(2) . . . . ?
C29B N1B C18B C19B -3.2(3) . . . . ?
Pt1B N1B C18B C19B 169.28(16) . . . . ?
N1B C18B C19B C20B 2.3(3) . . . . ?
N1B C18B C19B C30B -173.5(2) . . . . ?
C18B C19B C20B C21B 0.0(3) . . . . ?
C30B C19B C20B C21B 175.6(2) . . . . ?
C18B C19B C20B C31B -176.4(2) . . . . ?
C30B C19B C20B C31B -0.8(3) . . . . ?
C19B C20B C21B C29B -1.2(3) . . . . ?
C31B C20B C21B C29B 175.14(19) . . . . ?
C19B C20B C21B C22B 179.5(2) . . . . ?
C31B C20B C21B C22B -4.1(3) . . . . ?
C29B C21B C22B C23B -0.6(3) . . . . ?
C20B C21B C22B C23B 178.6(2) . . . . ?
C21B C22B C23B C24B -0.1(3) . . . . ?
C22B C23B C24B C28B -0.3(3) . . . . ?
C22B C23B C24B C25B 179.9(2) . . . . ?
C28B C24B C25B C26B 2.3(3) . . . . ?
C23B C24B C25B C26B -177.9(2) . . . . ?
C28B C24B C25B C32B -175.8(2) . . . . ?
C23B C24B C25B C32B 4.0(3) . . . . ?
C24B C25B C26B C27B -4.1(3) . . . . ?
C32B C25B C26B C27B 174.1(2) . . . . ?
C24B C25B C26B C33B 178.1(2) . . . . ?
C32B C25B C26B C33B -3.7(3) . . . . ?
C28B N2B C27B C26B 2.1(3) . . . . ?
Pt1B N2B C27B C26B -175.64(15) . . . . ?
C25B C26B C27B N2B 2.0(3) . . . . ?
C33B C26B C27B N2B 179.9(2) . . . . ?
C27B N2B C28B C24B -4.0(3) . . . . ?
Pt1B N2B C28B C24B 174.03(15) . . . . ?
C27B N2B C28B C29B 176.52(18) . . . . ?
Pt1B N2B C28B C29B -5.5(2) . . . . ?
C25B C24B C28B N2B 1.8(3) . . . . ?
C23B C24B C28B N2B -178.04(19) . . . . ?
C25B C24B C28B C29B -178.73(19) . . . . ?
C23B C24B C28B C29B 1.5(3) . . . . ?
C18B N1B C29B C21B 1.9(3) . . . . ?
Pt1B N1B C29B C21B -171.84(15) . . . . ?
C18B N1B C29B C28B 179.78(18) . . . . ?
Pt1B N1B C29B C28B 6.1(2) . . . . ?
C20B C21B C29B N1B 0.3(3) . . . . ?
C22B C21B C29B N1B 179.63(19) . . . . ?
C20B C21B C29B C28B -177.49(18) . . . . ?
C22B C21B C29B C28B 1.8(3) . . . . ?
N2B C28B C29B N1B -0.7(3) . . . . ?
C24B C28B C29B N1B 179.79(18) . . . . ?
N2B C28B C29B C21B 177.26(18) . . . . ?
C24B C28B C29B C21B -2.3(3) . . . . ?
