#------------------------------------------------------------------------------
#$Date: 2021-08-04 02:30:13 +0300 (Wed, 04 Aug 2021) $
#$Revision: 267926 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/88/4518848.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_4518848
loop_
_publ_author_name
'Li, Chengcheng'
'Chang, Xiao-Yong'
'Huo, Luqiong'
'Tan, Haibo'
'Xing, Xiangyou'
'Xu, Chen'
_publ_section_title
;
 Hydration of Cyanohydrins by Highly Active Cationic Pt Catalysts:
 Mechanism and Scope
;
_journal_issue                   14
_journal_name_full               'ACS Catalysis'
_journal_page_first              8716
_journal_page_last               8726
_journal_paper_doi               10.1021/acscatal.1c02254
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C33 H33 Cl O7 P3 Pt, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C35 H35 Cl3 F3 O10 P3 Pt S'
_chemical_formula_weight         1099.04
_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
_audit_creation_date             2019-11-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                112.381(2)
_cell_angle_beta                 115.776(2)
_cell_angle_gamma                90.585(2)
_cell_formula_units_Z            4
_cell_length_a                   17.1276(12)
_cell_length_b                   17.7163(12)
_cell_length_c                   17.8919(13)
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.32
_cell_volume                     4418.7(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'BrukerD8 venture microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60103
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.408
_diffrn_reflns_theta_min         2.224
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.576
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1545 before and 0.0928 after correction. The Ratio of minimum to maximum transmission is 0.5255. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         4.077
_refine_diff_density_min         -3.171
_refine_diff_density_rms         0.235
_refine_ls_extinction_coef       0.00033(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         22002
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0678P)²+43.3372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1675
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17274
_reflns_number_total             22002
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c02254_si_003.cif
_cod_data_source_block           cxy1018_0m
_cod_depositor_comments
'Adding full bibliography for 4518848--4518852.cif.'
_cod_original_cell_volume        4418.7(5)
_cod_database_code               4518848
_shelx_shelxl_version_number     2018/3
_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_max   0.598
_shelx_estimated_absorpt_t_min   0.394
_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, All O(H) groups
2. Restrained distances
 Cl7A-C73 = Cl7-C73 = Cl8-C72 = Cl8A-C72
 1.79 with sigma of 0.02
 Cl3-C67 = Cl4-C67
 1.79 with sigma of 0.02
 Cl7-Cl7A = Cl8-Cl8A
 2.9 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C72 \\sim Cl8 \\sim Cl8A \\sim Cl7 \\sim C73 \\sim Cl7A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C67 \\sim Cl3 \\sim Cl4: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C58A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl8) \\sim Ueq, Uanis(Cl7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl7) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(Cl7A) \\sim Ueq, Uanis(Cl8)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(Cl8A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Cl3) \\sim Ueq, Uanis(C67) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C45) = Uanis(C45A)
Uanis(C58) = Uanis(C58A)
Uanis(C72) = Uanis(C73)
Uanis(Cl7) = Uanis(Cl8)
Uanis(Cl8A) = Uanis(Cl7A)
Uanis(Cl4) = Uanis(Cl3)
4. Others
 Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(1)
 Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=1-FVAR(2)
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=FVAR(2)
 Fixed Sof: Cl3(0.5) Cl4(0.5) C67(0.5) H67A(0.5) H67B(0.5) Cl7(0.25) Cl8(0.25)
 C73(0.25) H73A(0.25) H73B(0.25) C72(0.25) H72A(0.25) H72B(0.25) Cl7A(0.25)
 Cl8A(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C62(H62A,H62B), C29(H29A,H29B), C67(H67A,H67B), C68(H68A,H68B), C73(H73A,
 H73B), C72(H72A,H72B)
5.b Aromatic/amide H refined with riding coordinates:
 C57(H57), C52(H52), C39(H39), C44(H44), C56(H56), C60(H60), C59(H59),
 C38(H38), C43(H43), C66(H66), C51(H51), C65(H65), C24(H24), C6(H6), C23(H23),
 C26(H26), C27(H27), C11(H11), C32(H32), C10(H10), C19(H19), C5(H5), C18(H18),
 C33(H33)
5.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C53(H53A,H53B,H53C), C45(H45A,H45B,H45C), C35(H35A,H35B,
 H35C), C40(H40A,H40B,H40C), C58(H58A,H58B,H58C), C1(H1A,H1B,H1C), C25(H25A,
 H25B,H25C), C12(H12A,H12B,H12C), C2(H2A,H2B,H2C), C20(H20A,H20B,H20C), C7(H7A,
 H7B,H7C), C45A(H45D,H45E,H45F), C58A(H58D,H58E,H58F)
5.d Idealised tetrahedral OH refined as rotating group:
 O8(H8), O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Pt2 Pt 0.32778(2) 0.00748(2) 0.72897(2) 0.01785(8) Uani 1 1 d . . . . .
Cl2 Cl 0.28115(12) -0.09057(10) 0.76716(13) 0.0261(4) Uani 1 1 d . . . . .
P5 P 0.43866(12) -0.06082(10) 0.71911(12) 0.0182(3) Uani 1 1 d . . . . .
P6 P 0.37903(11) 0.10924(10) 0.70833(12) 0.0174(3) Uani 1 1 d . . . . .
P4 P 0.19646(12) 0.04789(12) 0.71637(14) 0.0236(4) Uani 1 1 d . . . . .
O9 O 0.4366(4) -0.1956(3) 0.5766(4) 0.0314(12) Uani 1 1 d . . . . .
O12 O 0.3764(5) 0.2237(4) 0.8597(4) 0.0443(17) Uani 1 1 d . . . . .
O10 O 0.5110(5) -0.0774(3) 0.8763(4) 0.0381(14) Uani 1 1 d . . . . .
O14 O 0.7914(4) 0.0881(4) 0.7912(5) 0.0359(14) Uani 1 1 d . . . . .
O13 O 0.7480(4) 0.2099(4) 0.7798(5) 0.0353(13) Uani 1 1 d . . . . .
O11 O 0.3553(4) 0.1530(3) 0.5713(4) 0.0268(11) Uani 1 1 d . . . . .
O8 O 0.1755(4) 0.1169(4) 0.6789(5) 0.0333(13) Uani 1 1 d . . . . .
H8 H 0.122164 0.120294 0.662888 0.050 Uiso 1 1 calc GR . . . .
C46 C 0.5419(5) -0.0064(4) 0.7423(5) 0.0215(13) Uani 1 1 d . . . . .
C49 C 0.3208(5) 0.0992(4) 0.5933(5) 0.0229(14) Uani 1 1 d . . . . .
C50 C 0.3003(6) 0.1325(5) 0.4799(5) 0.0310(17) Uani 1 1 d . . . . .
C36 C 0.3896(5) -0.1385(4) 0.6025(5) 0.0216(14) Uani 1 1 d . . . . .
C57 C 0.3354(5) 0.2717(5) 0.7535(5) 0.0280(16) Uani 1 1 d . . . . .
H57 H 0.321125 0.276261 0.697961 0.034 Uiso 1 1 calc R . . . .
C34 C 0.1908(6) 0.0866(6) 0.8225(7) 0.038(2) Uani 1 1 d . . . . .
H34A H 0.203987 0.045495 0.848172 0.058 Uiso 1 1 calc GR . . . .
H34B H 0.131135 0.096035 0.810670 0.058 Uiso 1 1 calc GR . . . .
H34C H 0.234284 0.139257 0.866220 0.058 Uiso 1 1 calc GR . . . .
C64 C 0.6425(5) 0.1035(4) 0.7587(5) 0.0214(13) Uani 1 1 d . . . . .
C52 C 0.2462(6) 0.0464(5) 0.5180(6) 0.0330(17) Uani 1 1 d . . . . .
H52 H 0.209655 0.003000 0.514339 0.040 Uiso 1 1 calc R . . . .
C41 C 0.4703(5) -0.1218(4) 0.7831(5) 0.0221(14) Uani 1 1 d . . . . .
C39 C 0.3120(5) -0.1498(5) 0.5302(5) 0.0273(15) Uani 1 1 d . . . . .
H39 H 0.267553 -0.118089 0.530024 0.033 Uiso 1 1 calc R . . . .
C44 C 0.4583(5) -0.2047(4) 0.7603(6) 0.0261(15) Uani 1 1 d . . . . .
H44 H 0.431515 -0.248651 0.700022 0.031 Uiso 1 1 calc R . . . .
C48 C 0.4952(5) 0.1294(4) 0.7370(5) 0.0228(14) Uani 1 1 d . . . . .
C56 C 0.3318(6) 0.3316(5) 0.8314(6) 0.0359(19) Uani 1 1 d . . . . .
H56 H 0.315469 0.384034 0.838508 0.043 Uiso 1 1 calc R . . . .
C60 C 0.6073(5) 0.2351(5) 0.7592(6) 0.0335(18) Uani 1 1 d . . . . .
H60 H 0.623155 0.288957 0.764043 0.040 Uiso 1 1 calc R . . . .
C59 C 0.5234(5) 0.2078(5) 0.7462(6) 0.0265(15) Uani 1 1 d . . . . .
H59 H 0.483625 0.244836 0.743509 0.032 Uiso 1 1 calc R . . . .
C38 C 0.3086(6) -0.2180(5) 0.4543(5) 0.0305(16) Uani 1 1 d . . . . .
H38 H 0.261641 -0.240875 0.392953 0.037 Uiso 1 1 calc R . . . .
C61 C 0.6657(5) 0.1832(5) 0.7647(6) 0.0283(16) Uani 1 1 d . . . . .
C37 C 0.3839(5) -0.2442(5) 0.4851(5) 0.0320(17) Uani 1 1 d . . . . .
C43 C 0.4936(6) -0.2135(5) 0.8442(6) 0.0360(19) Uani 1 1 d . . . . .
H43 H 0.495669 -0.264112 0.851159 0.043 Uiso 1 1 calc R . . . .
C42 C 0.5234(8) -0.1357(6) 0.9111(6) 0.052(3) Uani 1 1 d . . . . .
C53 C 0.3272(7) 0.1828(7) 0.4419(7) 0.044(2) Uani 1 1 d . . . . .
H53A H 0.344829 0.242003 0.485038 0.067 Uiso 1 1 calc GR . . . .
H53B H 0.277299 0.175011 0.383122 0.067 Uiso 1 1 calc GR . . . .
H53C H 0.377370 0.164793 0.432345 0.067 Uiso 1 1 calc GR . . . .
C55 C 0.3559(9) 0.2993(6) 0.8924(7) 0.055(3) Uani 1 1 d . . . . .
C45 C 0.5495(14) -0.1041(10) 1.0098(11) 0.046(4) Uani 0.66(3) 1 d . . P A 1
H45A H 0.606833 -0.064683 1.046252 0.069 Uiso 0.66(3) 1 calc GR . P A 1
H45B H 0.554315 -0.150965 1.026786 0.069 Uiso 0.66(3) 1 calc GR . P A 1
H45C H 0.504519 -0.075705 1.021762 0.069 Uiso 0.66(3) 1 calc GR . P A 1
C62 C 0.7890(6) 0.1437(6) 0.7515(8) 0.043(2) Uani 1 1 d . . . . .
H62A H 0.756147 0.112649 0.683774 0.051 Uiso 1 1 calc R . . . .
H62B H 0.850300 0.167034 0.768833 0.051 Uiso 1 1 calc R . . . .
C47 C 0.5570(5) 0.0744(4) 0.7453(5) 0.0203(13) Uani 1 1 d . . . . .
C66 C 0.6102(5) -0.0503(4) 0.7570(5) 0.0239(14) Uani 1 1 d . . . . .
H66 H 0.599027 -0.103482 0.755815 0.029 Uiso 1 1 calc R . . . .
C35 C 0.1028(5) -0.0388(6) 0.6362(7) 0.038(2) Uani 1 1 d . . . . .
H35A H 0.094431 -0.055099 0.573912 0.057 Uiso 1 1 calc GR . . . .
H35B H 0.049359 -0.022207 0.638892 0.057 Uiso 1 1 calc GR . . . .
H35C H 0.113857 -0.086110 0.652239 0.057 Uiso 1 1 calc GR . . . .
C51 C 0.2336(6) 0.0685(5) 0.4462(6) 0.038(2) Uani 1 1 d . . . . .
H51 H 0.186369 0.042767 0.385057 0.045 Uiso 1 1 calc R . . . .
C65 C 0.6940(5) -0.0194(5) 0.7734(6) 0.0278(16) Uani 1 1 d . . . . .
H65 H 0.739635 -0.050077 0.784580 0.033 Uiso 1 1 calc R . . . .
C63 C 0.7085(5) 0.0556(5) 0.7729(6) 0.0270(15) Uani 1 1 d . . . . .
C54 C 0.3623(5) 0.2083(4) 0.7728(5) 0.0216(14) Uani 1 1 d . . . . .
C40 C 0.4194(8) -0.3147(7) 0.4414(8) 0.065(4) Uani 1 1 d . . . . .
H40A H 0.476991 -0.292856 0.450022 0.097 Uiso 1 1 calc GR . . . .
H40B H 0.377894 -0.344120 0.375558 0.097 Uiso 1 1 calc GR . . . .
H40C H 0.426646 -0.353547 0.469800 0.097 Uiso 1 1 calc GR . . . .
C58 C 0.352(2) 0.3254(11) 0.9810(13) 0.053(5) Uani 0.67(3) 1 d . . P B 1
H58A H 0.301181 0.289436 0.970925 0.080 Uiso 0.67(3) 1 calc GR . P B 1
H58B H 0.345440 0.383592 1.002455 0.080 Uiso 0.67(3) 1 calc GR . P B 1
H58C H 0.406793 0.320226 1.027373 0.080 Uiso 0.67(3) 1 calc GR . P B 1
Pt1 Pt 1.15905(2) 0.32385(2) 1.25807(2) 0.01895(8) Uani 1 1 d . . . . .
Cl1 Cl 1.19607(12) 0.19264(10) 1.21359(13) 0.0267(4) Uani 1 1 d . . . . .
P2 P 1.11225(12) 0.44282(10) 1.27893(12) 0.0182(3) Uani 1 1 d . . . . .
P3 P 1.05188(12) 0.26909(10) 1.27842(12) 0.0190(3) Uani 1 1 d . . . . .
P1 P 1.29181(13) 0.37166(12) 1.27092(14) 0.0236(4) Uani 1 1 d . . . . .
O5 O 1.0651(4) 0.2510(4) 1.4284(4) 0.0335(13) Uani 1 1 d . . . . .
O3 O 1.1310(3) 0.5926(3) 1.4112(4) 0.0249(10) Uani 1 1 d . . . . .
O2 O 1.1108(4) 0.4446(3) 1.1281(4) 0.0337(13) Uani 1 1 d . . . . .
O4 O 0.9607(4) 0.1264(3) 1.1244(3) 0.0265(11) Uani 1 1 d . . . . .
O1 O 1.3179(4) 0.4702(3) 1.3128(5) 0.0350(14) Uani 1 1 d . . . . .
H1 H 1.371536 0.486732 1.353011 0.052 Uiso 1 1 calc GR . . . .
O6 O 0.7127(4) 0.3751(4) 1.2326(4) 0.0343(13) Uani 1 1 d . . . . .
O7 O 0.7498(4) 0.4938(4) 1.2168(5) 0.0395(15) Uani 1 1 d . . . . .
C24 C 1.1918(5) 0.3249(5) 1.4618(5) 0.0283(16) Uani 1 1 d . . . . .
H24 H 1.235297 0.353080 1.456605 0.034 Uiso 1 1 calc R . . . .
C3 C 1.1330(5) 0.4932(4) 1.2179(5) 0.0202(13) Uani 1 1 d . . . . .
C1 C 1.3817(6) 0.3430(6) 1.3500(7) 0.0373(19) Uani 1 1 d . . . . .
H1A H 1.384053 0.367401 1.410357 0.056 Uiso 1 1 calc GR . . . .
H1B H 1.437984 0.364103 1.355599 0.056 Uiso 1 1 calc GR . . . .
H1C H 1.371436 0.282056 1.326724 0.056 Uiso 1 1 calc GR . . . .
C14 C 0.9382(5) 0.3842(4) 1.2519(5) 0.0207(13) Uani 1 1 d . . . . .
C6 C 1.1668(5) 0.5725(5) 1.2408(6) 0.0298(16) Uani 1 1 d . . . . .
H6 H 1.187356 0.618607 1.298961 0.036 Uiso 1 1 calc R . . . .
C23 C 1.2017(6) 0.3177(5) 1.5417(6) 0.0314(17) Uani 1 1 d . . . . .
H23 H 1.253217 0.340104 1.600067 0.038 Uiso 1 1 calc R . . . .
C26 C 0.8877(5) 0.2613(4) 1.2631(5) 0.0249(15) Uani 1 1 d . . . . .
H26 H 0.899280 0.211442 1.270276 0.030 Uiso 1 1 calc R . . . .
C27 C 0.8075(5) 0.2824(4) 1.2535(5) 0.0265(15) Uani 1 1 d . . . . .
H27 H 0.764674 0.247885 1.253457 0.032 Uiso 1 1 calc R . . . .
C11 C 1.2381(5) 0.5300(5) 1.4704(5) 0.0280(15) Uani 1 1 d . . . . .
H11 H 1.274042 0.490031 1.476233 0.034 Uiso 1 1 calc R . . . .
C13 C 0.9947(4) 0.4387(4) 1.2452(5) 0.0182(13) Uani 1 1 d . . . . .
C8 C 1.1662(5) 0.5224(4) 1.3946(5) 0.0217(13) Uani 1 1 d . . . . .
C17 C 0.9427(6) 0.0404(5) 1.0928(6) 0.0331(18) Uani 1 1 d . . . . .
C9 C 1.1840(6) 0.6456(5) 1.5019(6) 0.0304(17) Uani 1 1 d . . . . .
C32 C 0.8819(5) 0.5219(5) 1.2118(6) 0.0313(17) Uani 1 1 d . . . . .
H32 H 0.862626 0.566050 1.195379 0.038 Uiso 1 1 calc R . . . .
C31 C 0.8555(5) 0.4064(4) 1.2435(5) 0.0262(15) Uani 1 1 d . . . . .
C30 C 0.8295(5) 0.4748(5) 1.2251(7) 0.0334(18) Uani 1 1 d . . . . .
C10 C 1.2507(6) 0.6098(5) 1.5412(6) 0.0317(17) Uani 1 1 d . . . . .
H10 H 1.296460 0.633248 1.603181 0.038 Uiso 1 1 calc R . . . .
C4 C 1.1318(7) 0.4971(5) 1.0959(6) 0.038(2) Uani 1 1 d . . . . .
C19 C 1.0279(5) 0.0951(5) 1.2442(6) 0.0285(16) Uani 1 1 d . . . . .
H19 H 1.061720 0.100101 1.304974 0.034 Uiso 1 1 calc R . . . .
C28 C 0.7919(5) 0.3539(5) 1.2441(6) 0.0305(17) Uani 1 1 d . . . . .
C16 C 1.0129(5) 0.1589(4) 1.2186(5) 0.0220(14) Uani 1 1 d . . . . .
C25 C 1.0923(7) 0.2434(9) 1.5697(7) 0.060(3) Uani 1 1 d . . . . .
H25A H 1.060753 0.283210 1.594113 0.089 Uiso 1 1 calc GR . . . .
H25B H 1.142684 0.238194 1.620421 0.089 Uiso 1 1 calc GR . . . .
H25C H 1.051928 0.188763 1.527586 0.089 Uiso 1 1 calc GR . . . .
C12 C 1.1567(6) 0.7265(5) 1.5353(6) 0.0368(19) Uani 1 1 d . . . . .
H12A H 1.145188 0.751612 1.492270 0.055 Uiso 1 1 calc GR . . . .
H12B H 1.204235 0.764482 1.596025 0.055 Uiso 1 1 calc GR . . . .
H12C H 1.102638 0.716289 1.539405 0.055 Uiso 1 1 calc GR . . . .
C15 C 0.9518(5) 0.3090(4) 1.2629(5) 0.0193(13) Uani 1 1 d . . . . .
C21 C 1.1089(5) 0.2842(4) 1.3951(5) 0.0227(14) Uani 1 1 d . . . . .
C5 C 1.1658(5) 0.5742(5) 1.1618(6) 0.0301(17) Uani 1 1 d . . . . .
H5 H 1.185695 0.621584 1.157044 0.036 Uiso 1 1 calc R . . . .
C2 C 1.2988(6) 0.3308(6) 1.1666(6) 0.038(2) Uani 1 1 d . . . . .
H2A H 1.281288 0.269695 1.137816 0.058 Uiso 1 1 calc GR . . . .
H2B H 1.359827 0.347381 1.180039 0.058 Uiso 1 1 calc GR . . . .
H2C H 1.258947 0.352769 1.124833 0.058 Uiso 1 1 calc GR . . . .
C22 C 1.1251(6) 0.2736(6) 1.5196(6) 0.0338(18) Uani 1 1 d . . . . .
C18 C 0.9838(5) 0.0200(5) 1.1635(6) 0.0312(17) Uani 1 1 d . . . . .
H18 H 0.983214 -0.034941 1.159884 0.037 Uiso 1 1 calc R . . . .
C33 C 0.9636(5) 0.5035(5) 1.2228(6) 0.0275(16) Uani 1 1 d . . . . .
H33 H 1.000263 0.536846 1.214585 0.033 Uiso 1 1 calc R . . . .
C20 C 0.8856(7) -0.0073(6) 0.9935(7) 0.052(3) Uani 1 1 d . . . . .
H20A H 0.828924 0.010716 0.975126 0.078 Uiso 1 1 calc GR . . . .
H20B H 0.874940 -0.066931 0.978489 0.078 Uiso 1 1 calc GR . . . .
H20C H 0.914835 0.002641 0.960623 0.078 Uiso 1 1 calc GR . . . .
C7 C 1.1105(12) 0.4572(8) 0.9981(8) 0.082(5) Uani 1 1 d . . . . .
H7A H 1.145861 0.414753 0.989126 0.123 Uiso 1 1 calc GR . . . .
H7B H 1.124326 0.499671 0.980538 0.123 Uiso 1 1 calc GR . . . .
H7C H 1.047304 0.430914 0.959882 0.123 Uiso 1 1 calc GR . . . .
C29 C 0.7179(7) 0.4624(5) 1.2622(8) 0.044(2) Uani 1 1 d . . . . .
H29A H 0.658329 0.474288 1.250251 0.052 Uiso 1 1 calc R . . . .
H29B H 0.757851 0.491291 1.329248 0.052 Uiso 1 1 calc R . . . .
S1 S 0.45798(13) 0.49300(12) 0.66251(15) 0.0285(4) Uani 1 1 d . . . . .
F1 F 0.4868(6) 0.3621(5) 0.6946(6) 0.083(3) Uani 1 1 d . . . . .
F2 F 0.4669(5) 0.4604(5) 0.7961(5) 0.0684(19) Uani 1 1 d . . . . .
F3 F 0.5912(5) 0.4721(7) 0.7918(6) 0.091(3) Uani 1 1 d . . . . .
O15 O 0.5100(4) 0.4747(4) 0.6141(4) 0.0346(13) Uani 1 1 d . . . . .
O16 O 0.4728(5) 0.5796(4) 0.7229(5) 0.0502(18) Uani 1 1 d . . . . .
O17 O 0.3680(4) 0.4507(4) 0.6069(5) 0.0460(16) Uani 1 1 d . . . . .
C69 C 0.5032(7) 0.4465(7) 0.7420(8) 0.050(3) Uani 1 1 d . . . . .
S2 S 0.04525(11) -0.14452(11) 0.33377(12) 0.0211(3) Uani 1 1 d . . . . .
F4 F 0.0084(4) -0.3005(3) 0.3003(4) 0.0479(14) Uani 1 1 d . . . . .
F5 F 0.0350(4) -0.2821(3) 0.2008(4) 0.0424(12) Uani 1 1 d . . . . .
F6 F -0.0898(3) -0.2656(3) 0.1996(4) 0.0485(14) Uani 1 1 d . . . . .
O18 O -0.0064(4) -0.1255(3) 0.3822(4) 0.0287(11) Uani 1 1 d . . . . .
O19 O 0.1355(3) -0.1455(4) 0.3887(4) 0.0328(12) Uani 1 1 d . . . . .
O20 O 0.0306(4) -0.1029(3) 0.2750(4) 0.0311(12) Uani 1 1 d . . . . .
C70 C -0.0033(5) -0.2540(5) 0.2541(6) 0.0288(16) Uani 1 1 d . . . . .
Cl3 Cl -0.0417(15) -0.4378(17) 0.4749(19) 0.085(4) Uani 0.5 1 d D U P C -1
Cl4 Cl 0.0199(15) -0.5661(17) 0.5340(19) 0.085(4) Uani 0.5 1 d D U P C -1
C67 C 0.0462(15) -0.4942(16) 0.5011(18) 0.072(5) Uani 0.5 1 d D U P C -1
H67A H 0.054302 -0.523190 0.446305 0.086 Uiso 0.5 1 calc R . P C -1
H67B H 0.102512 -0.454731 0.551188 0.086 Uiso 0.5 1 calc R . P C -1
Cl5 Cl 0.9398(2) 0.2731(2) 1.0214(3) 0.0816(10) Uani 1 1 d . . . D -1
Cl6 Cl 1.0753(2) 0.22042(17) 0.9698(2) 0.0582(7) Uani 1 1 d . . . D -1
C68 C 0.9939(8) 0.1927(7) 0.9920(9) 0.058(3) Uani 1 1 d . . . D -1
H68A H 1.020780 0.175543 1.042839 0.070 Uiso 1 1 calc R . . D -1
H68B H 0.949651 0.143893 0.936934 0.070 Uiso 1 1 calc R . . D -1
Cl7 Cl 0.4674(10) -0.0922(12) 0.4715(11) 0.058(3) Uani 0.25 1 d D U P E -1
Cl8 Cl 0.4213(10) -0.0436(9) 0.4862(10) 0.058(3) Uani 0.25 1 d D U P F -2
C45A C 0.598(3) -0.093(2) 1.018(2) 0.046(4) Uani 0.34(3) 1 d . . P A 2
H45D H 0.651022 -0.064246 1.024253 0.069 Uiso 0.34(3) 1 calc GR . P A 2
H45E H 0.612321 -0.135612 1.040718 0.069 Uiso 0.34(3) 1 calc GR . P A 2
H45F H 0.574502 -0.051902 1.053682 0.069 Uiso 0.34(3) 1 calc GR . P A 2
C58A C 0.409(4) 0.343(2) 1.008(3) 0.053(5) Uani 0.33(3) 1 d . U P B 2
H58D H 0.381067 0.313696 1.029586 0.080 Uiso 0.33(3) 1 calc GR . P B 2
H58E H 0.404779 0.401920 1.030831 0.080 Uiso 0.33(3) 1 calc GR . P B 2
H58F H 0.471180 0.339087 1.029896 0.080 Uiso 0.33(3) 1 calc GR . P B 2
C73 C 0.455(3) 0.0093(16) 0.524(4) 0.064(4) Uani 0.25 1 d D U P E -1
H73A H 0.390934 0.010116 0.497887 0.077 Uiso 0.25 1 calc R . P E -1
H73B H 0.478171 0.024862 0.590515 0.077 Uiso 0.25 1 calc R . P E -1
C72 C 0.525(2) -0.067(2) 0.505(5) 0.064(4) Uani 0.25 1 d D U P F -2
H72A H 0.519235 -0.116037 0.450803 0.077 Uiso 0.25 1 calc R . P F -2
H72B H 0.551020 -0.080242 0.558976 0.077 Uiso 0.25 1 calc R . P F -2
Cl7A Cl 0.5087(10) 0.0831(10) 0.5115(11) 0.052(2) Uani 0.25 1 d D U P E -1
Cl8A Cl 0.5924(10) 0.0232(8) 0.5252(10) 0.052(2) Uani 0.25 1 d D U P F -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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
P5 Pt2 Cl2 89.35(6) . . ?
P5 Pt2 P4 167.52(7) . . ?
P6 Pt2 Cl2 174.00(7) . . ?
P6 Pt2 P5 91.69(6) . . ?
P6 Pt2 P4 96.56(6) . . ?
P4 Pt2 Cl2 83.42(6) . . ?
C46 P5 Pt2 121.6(2) . . ?
C36 P5 Pt2 104.9(2) . . ?
C36 P5 C46 106.3(3) . . ?
C41 P5 Pt2 114.7(2) . . ?
C41 P5 C46 104.8(3) . . ?
C41 P5 C36 102.7(3) . . ?
C49 P6 Pt2 113.8(2) . . ?
C49 P6 C48 103.9(3) . . ?
C49 P6 C54 102.3(3) . . ?
C48 P6 Pt2 119.5(2) . . ?
C54 P6 Pt2 111.2(2) . . ?
C54 P6 C48 104.5(3) . . ?
O8 P4 Pt2 113.6(2) . . ?
O8 P4 C34 107.1(4) . . ?
O8 P4 C35 105.1(4) . . ?
C34 P4 Pt2 113.9(3) . . ?
C34 P4 C35 105.4(4) . . ?
C35 P4 Pt2 111.2(3) . . ?
C37 O9 C36 105.9(6) . . ?
C55 O12 C54 105.7(6) . . ?
C41 O10 C42 105.7(6) . . ?
C63 O14 C62 112.4(6) . . ?
C61 O13 C62 113.0(6) . . ?
C49 O11 C50 106.8(6) . . ?
P4 O8 H8 109.5 . . ?
C47 C46 P5 125.5(5) . . ?
C66 C46 P5 114.5(5) . . ?
C66 C46 C47 120.0(6) . . ?
O11 C49 P6 117.6(5) . . ?
C52 C49 P6 132.9(6) . . ?
C52 C49 O11 109.5(6) . . ?
O11 C50 C53 115.3(8) . . ?
C51 C50 O11 109.3(7) . . ?
C51 C50 C53 135.3(8) . . ?
O9 C36 P5 119.3(5) . . ?
C39 C36 P5 130.5(5) . . ?
C39 C36 O9 110.2(6) . . ?
C56 C57 H57 126.4 . . ?
C54 C57 H57 126.4 . . ?
C54 C57 C56 107.2(7) . . ?
P4 C34 H34A 109.5 . . ?
P4 C34 H34B 109.5 . . ?
P4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C61 C64 C47 121.2(6) . . ?
C63 C64 C61 117.9(6) . . ?
C63 C64 C47 120.7(6) . . ?
C49 C52 H52 126.7 . . ?
C49 C52 C51 106.6(7) . . ?
C51 C52 H52 126.7 . . ?
O10 C41 P5 115.3(5) . . ?
C44 C41 P5 134.3(6) . . ?
C44 C41 O10 110.3(6) . . ?
C36 C39 H39 126.6 . . ?
C36 C39 C38 106.7(7) . . ?
C38 C39 H39 126.6 . . ?
C41 C44 H44 126.6 . . ?
C41 C44 C43 106.8(7) . . ?
C43 C44 H44 126.6 . . ?
C59 C48 P6 112.5(5) . . ?
C59 C48 C47 118.3(6) . . ?
C47 C48 P6 129.1(5) . . ?
C57 C56 H56 126.9 . . ?
C55 C56 C57 106.1(7) . . ?
C55 C56 H56 126.9 . . ?
C59 C60 H60 120.5 . . ?
C61 C60 H60 120.5 . . ?
C61 C60 C59 118.9(7) . . ?
C48 C59 C60 123.6(7) . . ?
C48 C59 H59 118.2 . . ?
C60 C59 H59 118.2 . . ?
C39 C38 H38 126.6 . . ?
C37 C38 C39 106.8(7) . . ?
C37 C38 H38 126.6 . . ?
O13 C61 C64 119.9(7) . . ?
O13 C61 C60 119.4(7) . . ?
C60 C61 C64 120.6(7) . . ?
O9 C37 C40 116.0(7) . . ?
C38 C37 O9 110.4(7) . . ?
C38 C37 C40 133.6(8) . . ?
C44 C43 H43 127.1 . . ?
C42 C43 C44 105.8(7) . . ?
C42 C43 H43 127.1 . . ?
O10 C42 C45 116.3(9) . . ?
O10 C42 C45A 109.4(14) . . ?
C43 C42 O10 111.5(8) . . ?
C43 C42 C45 131.0(10) . . ?
C43 C42 C45A 135.0(14) . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O12 C55 C58 116.7(9) . . ?
O12 C55 C58A 109.9(15) . . ?
C56 C55 O12 110.9(8) . . ?
C56 C55 C58 131.8(10) . . ?
C56 C55 C58A 132.5(15) . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O14 C62 O13 112.2(7) . . ?
O14 C62 H62A 109.2 . . ?
O14 C62 H62B 109.2 . . ?
O13 C62 H62A 109.2 . . ?
O13 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C46 C47 C64 116.1(6) . . ?
C46 C47 C48 126.6(6) . . ?
C64 C47 C48 117.3(6) . . ?
C46 C66 H66 118.6 . . ?
C65 C66 C46 122.8(6) . . ?
C65 C66 H66 118.6 . . ?
P4 C35 H35A 109.5 . . ?
P4 C35 H35B 109.5 . . ?
P4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C50 C51 C52 107.8(8) . . ?
C50 C51 H51 126.1 . . ?
C52 C51 H51 126.1 . . ?
C66 C65 H65 121.0 . . ?
C63 C65 C66 118.1(7) . . ?
C63 C65 H65 121.0 . . ?
O14 C63 C64 118.8(7) . . ?
C65 C63 O14 118.9(7) . . ?
C65 C63 C64 122.1(7) . . ?
O12 C54 P6 116.6(5) . . ?
C57 C54 P6 133.4(6) . . ?
C57 C54 O12 110.0(6) . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
P2 Pt1 Cl1 171.84(7) . . ?
P2 Pt1 P3 91.53(6) . . ?
P2 Pt1 P1 96.61(6) . . ?
P3 Pt1 Cl1 89.39(6) . . ?
P3 Pt1 P1 164.36(7) . . ?
P1 Pt1 Cl1 84.45(6) . . ?
C3 P2 Pt1 112.2(2) . . ?
C3 P2 C13 104.1(3) . . ?
C3 P2 C8 102.4(3) . . ?
C13 P2 Pt1 117.8(2) . . ?
C8 P2 Pt1 115.4(2) . . ?
C8 P2 C13 103.2(3) . . ?
C16 P3 Pt1 116.4(2) . . ?
C16 P3 C15 103.8(3) . . ?
C16 P3 C21 102.2(3) . . ?
C15 P3 Pt1 122.1(2) . . ?
C21 P3 Pt1 103.7(2) . . ?
C21 P3 C15 106.7(3) . . ?
O1 P1 Pt1 113.3(2) . . ?
O1 P1 C1 104.8(4) . . ?
O1 P1 C2 107.3(4) . . ?
C1 P1 Pt1 110.0(3) . . ?
C2 P1 Pt1 115.1(3) . . ?
C2 P1 C1 105.6(4) . . ?
C21 O5 C22 105.7(6) . . ?
C9 O3 C8 106.4(6) . . ?
C3 O2 C4 106.4(6) . . ?
C16 O4 C17 106.5(6) . . ?
P1 O1 H1 109.5 . . ?
C28 O6 C29 112.5(6) . . ?
C30 O7 C29 112.6(7) . . ?
C23 C24 H24 126.6 . . ?
C21 C24 H24 126.6 . . ?
C21 C24 C23 106.8(7) . . ?
O2 C3 P2 117.1(5) . . ?
C6 C3 P2 133.6(6) . . ?
C6 C3 O2 109.3(6) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C13 C14 C31 115.9(6) . . ?
C15 C14 C13 128.7(6) . . ?
C15 C14 C31 115.3(6) . . ?
C3 C6 H6 126.4 . . ?
C3 C6 C5 107.2(7) . . ?
C5 C6 H6 126.4 . . ?
C24 C23 H23 126.4 . . ?
C22 C23 C24 107.3(7) . . ?
C22 C23 H23 126.4 . . ?
C27 C26 H26 118.4 . . ?
C15 C26 H26 118.4 . . ?
C15 C26 C27 123.2(7) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 C26 117.9(7) . . ?
C28 C27 H27 121.0 . . ?
C8 C11 H11 126.5 . . ?
C8 C11 C10 107.0(7) . . ?
C10 C11 H11 126.5 . . ?
C14 C13 P2 126.5(5) . . ?
C33 C13 P2 113.5(5) . . ?
C33 C13 C14 119.3(6) . . ?
O3 C8 P2 116.3(5) . . ?
C11 C8 P2 133.0(6) . . ?
C11 C8 O3 110.7(6) . . ?
O4 C17 C20 115.8(8) . . ?
C18 C17 O4 109.7(7) . . ?
C18 C17 C20 134.6(8) . . ?
O3 C9 C12 115.4(7) . . ?
C10 C9 O3 109.8(7) . . ?
C10 C9 C12 134.8(8) . . ?
C30 C32 H32 120.8 . . ?
C30 C32 C33 118.4(7) . . ?
C33 C32 H32 120.8 . . ?
C30 C31 C14 122.0(7) . . ?
C30 C31 C28 117.1(7) . . ?
C28 C31 C14 120.6(7) . . ?
O7 C30 C32 118.8(7) . . ?
O7 C30 C31 120.4(7) . . ?
C32 C30 C31 120.7(7) . . ?
C11 C10 H10 126.9 . . ?
C9 C10 C11 106.1(7) . . ?
C9 C10 H10 126.9 . . ?
O2 C4 C7 115.3(8) . . ?
C5 C4 O2 110.2(7) . . ?
C5 C4 C7 134.5(8) . . ?
C16 C19 H19 126.5 . . ?
C16 C19 C18 107.1(7) . . ?
C18 C19 H19 126.5 . . ?
O6 C28 C31 119.2(7) . . ?
C27 C28 O6 119.0(7) . . ?
C27 C28 C31 121.8(7) . . ?
O4 C16 P3 116.9(5) . . ?
C19 C16 P3 133.8(6) . . ?
C19 C16 O4 109.2(6) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C15 P3 123.9(5) . . ?
C26 C15 P3 115.0(5) . . ?
C26 C15 C14 121.1(6) . . ?
O5 C21 P3 119.0(5) . . ?
C24 C21 P3 131.0(6) . . ?
C24 C21 O5 110.0(6) . . ?
C6 C5 H5 126.5 . . ?
C4 C5 C6 106.9(7) . . ?
C4 C5 H5 126.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O5 C22 C25 115.2(7) . . ?
C23 C22 O5 110.2(7) . . ?
C23 C22 C25 134.6(8) . . ?
C17 C18 C19 107.5(7) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
C13 C33 H33 118.3 . . ?
C32 C33 C13 123.3(7) . . ?
C32 C33 H33 118.3 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O6 C29 H29A 109.3 . . ?
O6 C29 H29B 109.3 . . ?
O7 C29 O6 111.7(7) . . ?
O7 C29 H29A 109.3 . . ?
O7 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
O15 S1 C69 103.7(4) . . ?
O16 S1 O15 115.6(4) . . ?
O16 S1 C69 102.3(5) . . ?
O17 S1 O15 113.8(4) . . ?
O17 S1 O16 115.2(4) . . ?
O17 S1 C69 104.0(5) . . ?
F1 C69 S1 109.6(8) . . ?
F2 C69 S1 112.7(7) . . ?
F2 C69 F1 106.3(9) . . ?
F2 C69 F3 110.2(10) . . ?
F3 C69 S1 111.3(7) . . ?
F3 C69 F1 106.4(9) . . ?
O18 S2 C70 102.7(3) . . ?
O19 S2 O18 114.3(3) . . ?
O19 S2 O20 116.3(3) . . ?
O19 S2 C70 103.1(4) . . ?
O20 S2 O18 114.1(3) . . ?
O20 S2 C70 104.0(4) . . ?
F4 C70 S2 110.1(6) . . ?
F5 C70 S2 111.2(5) . . ?
F5 C70 F4 107.5(6) . . ?
F6 C70 S2 111.5(5) . . ?
F6 C70 F4 108.7(6) . . ?
F6 C70 F5 107.8(7) . . ?
Cl3 C67 H67A 109.7 . . ?
Cl3 C67 H67B 109.7 . . ?
Cl4 C67 Cl3 109.6(11) . . ?
Cl4 C67 H67A 109.7 . . ?
Cl4 C67 H67B 109.7 . . ?
H67A C67 H67B 108.2 . . ?
Cl5 C68 H68A 109.0 . . ?
Cl5 C68 H68B 109.0 . . ?
Cl6 C68 Cl5 113.1(7) . . ?
Cl6 C68 H68A 109.0 . . ?
Cl6 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
C42 C45A H45D 109.5 . . ?
C42 C45A H45E 109.5 . . ?
C42 C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C55 C58A H58D 109.5 . . ?
C55 C58A H58E 109.5 . . ?
C55 C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
Cl7 C73 H73A 108.8 . . ?
Cl7 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?
Cl7A C73 Cl7 113.6(15) . . ?
Cl7A C73 H73A 108.8 . . ?
Cl7A C73 H73B 108.8 . . ?
Cl8 C72 H72A 110.4 . . ?
Cl8 C72 H72B 110.4 . . ?
Cl8 C72 Cl8A 106.5(14) . . ?
H72A C72 H72B 108.6 . . ?
Cl8A C72 H72A 110.4 . . ?
Cl8A C72 H72B 110.4 . . ?
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
Pt2 Cl2 2.3393(16) . ?
Pt2 P5 2.2973(17) . ?
Pt2 P6 2.2167(17) . ?
Pt2 P4 2.3103(18) . ?
P5 C46 1.803(7) . ?
P5 C36 1.794(7) . ?
P5 C41 1.785(7) . ?
P6 C49 1.787(7) . ?
P6 C48 1.818(7) . ?
P6 C54 1.802(7) . ?
P4 O8 1.581(6) . ?
P4 C34 1.803(9) . ?
P4 C35 1.805(9) . ?
O9 C36 1.368(8) . ?
O9 C37 1.365(9) . ?
O12 C55 1.362(10) . ?
O12 C54 1.380(9) . ?
O10 C41 1.366(9) . ?
O10 C42 1.371(10) . ?
O14 C62 1.409(11) . ?
O14 C63 1.376(9) . ?
O13 C61 1.356(9) . ?
O13 C62 1.414(10) . ?
O11 C49 1.376(8) . ?
O11 C50 1.376(9) . ?
O8 H8 0.8400 . ?
C46 C47 1.429(9) . ?
C46 C66 1.395(9) . ?
C49 C52 1.357(11) . ?
C50 C53 1.484(11) . ?
C50 C51 1.344(13) . ?
C36 C39 1.335(10) . ?
C57 H57 0.9500 . ?
C57 C56 1.422(11) . ?
C57 C54 1.327(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C64 C61 1.414(10) . ?
C64 C47 1.434(10) . ?
C64 C63 1.412(10) . ?
C52 H52 0.9500 . ?
C52 C51 1.412(12) . ?
C41 C44 1.353(9) . ?
C39 H39 0.9500 . ?
C39 C38 1.411(10) . ?
C44 H44 0.9500 . ?
C44 C43 1.426(11) . ?
C48 C59 1.390(10) . ?
C48 C47 1.443(9) . ?
C56 H56 0.9500 . ?
C56 C55 1.334(13) . ?
C60 H60 0.9500 . ?
C60 C59 1.400(10) . ?
C60 C61 1.364(11) . ?
C59 H59 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.331(11) . ?
C37 C40 1.492(12) . ?
C43 H43 0.9500 . ?
C43 C42 1.339(13) . ?
C42 C45 1.478(18) . ?
C42 C45A 1.61(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C55 C58 1.505(17) . ?
C55 C58A 1.68(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C66 H66 0.9500 . ?
C66 C65 1.394(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C51 H51 0.9500 . ?
C65 H65 0.9500 . ?
C65 C63 1.353(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
Pt1 Cl1 2.3451(17) . ?
Pt1 P2 2.2181(17) . ?
Pt1 P3 2.2928(17) . ?
Pt1 P1 2.3018(19) . ?
P2 C3 1.785(7) . ?
P2 C13 1.825(7) . ?
P2 C8 1.793(8) . ?
P3 C16 1.778(7) . ?
P3 C15 1.810(7) . ?
P3 C21 1.782(8) . ?
P1 O1 1.583(6) . ?
P1 C1 1.816(9) . ?
P1 C2 1.785(8) . ?
O5 C21 1.383(9) . ?
O5 C22 1.384(10) . ?
O3 C8 1.374(8) . ?
O3 C9 1.371(10) . ?
O2 C3 1.369(9) . ?
O2 C4 1.382(9) . ?
O4 C17 1.386(9) . ?
O4 C16 1.382(9) . ?
O1 H1 0.8400 . ?
O6 C28 1.361(9) . ?
O6 C29 1.419(10) . ?
O7 C30 1.368(9) . ?
O7 C29 1.412(11) . ?
C24 H24 0.9500 . ?
C24 C23 1.420(10) . ?
C24 C21 1.345(11) . ?
C3 C6 1.347(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C14 C13 1.434(9) . ?
C14 C31 1.434(10) . ?
C14 C15 1.425(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.418(11) . ?
C23 H23 0.9500 . ?
C23 C22 1.334(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(10) . ?
C26 C15 1.382(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.353(11) . ?
C11 H11 0.9500 . ?
C11 C8 1.333(10) . ?
C11 C10 1.429(11) . ?
C13 C33 1.393(9) . ?
C17 C18 1.344(12) . ?
C17 C20 1.468(13) . ?
C9 C10 1.364(12) . ?
C9 C12 1.494(11) . ?
C32 H32 0.9500 . ?
C32 C30 1.371(11) . ?
C32 C33 1.386(11) . ?
C31 C30 1.401(10) . ?
C31 C28 1.432(10) . ?
C10 H10 0.9500 . ?
C4 C5 1.325(12) . ?
C4 C7 1.480(13) . ?
C19 H19 0.9500 . ?
C19 C16 1.362(10) . ?
C19 C18 1.412(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C22 1.482(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C5 H5 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C18 H18 0.9500 . ?
C33 H33 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
S1 O15 1.453(6) . ?
S1 O16 1.441(6) . ?
S1 O17 1.415(6) . ?
S1 C69 1.801(10) . ?
F1 C69 1.361(14) . ?
F2 C69 1.316(11) . ?
F3 C69 1.334(12) . ?
S2 O18 1.449(5) . ?
S2 O19 1.431(6) . ?
S2 O20 1.441(6) . ?
S2 C70 1.821(8) . ?
F4 C70 1.334(9) . ?
F5 C70 1.333(9) . ?
F6 C70 1.331(10) . ?
Cl3 C67 1.806(18) . ?
Cl4 C67 1.721(17) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
Cl5 C68 1.745(12) . ?
Cl6 C68 1.721(12) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
Cl7 C73 1.749(19) . ?
Cl8 C72 1.741(19) . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 Cl7A 1.730(19) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 Cl8A 1.788(19) . ?
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
Pt2 P5 C46 C47 -16.6(7) . . . . ?
Pt2 P5 C46 C66 164.0(5) . . . . ?
Pt2 P5 C36 O9 -173.8(5) . . . . ?
Pt2 P5 C36 C39 9.7(8) . . . . ?
Pt2 P5 C41 O10 -67.3(6) . . . . ?
Pt2 P5 C41 C44 107.6(8) . . . . ?
Pt2 P6 C49 O11 -171.5(4) . . . . ?
Pt2 P6 C49 C52 7.5(9) . . . . ?
Pt2 P6 C48 C59 -162.4(5) . . . . ?
Pt2 P6 C48 C47 21.6(8) . . . . ?
Pt2 P6 C54 O12 39.8(6) . . . . ?
Pt2 P6 C54 C57 -137.4(8) . . . . ?
P5 C46 C47 C64 -175.8(5) . . . . ?
P5 C46 C47 C48 4.6(11) . . . . ?
P5 C46 C66 C65 178.2(6) . . . . ?
P5 C36 C39 C38 177.3(6) . . . . ?
P5 C41 C44 C43 -175.2(7) . . . . ?
P6 C49 C52 C51 -179.3(6) . . . . ?
P6 C48 C59 C60 -173.6(7) . . . . ?
P6 C48 C47 C46 -7.3(11) . . . . ?
P6 C48 C47 C64 173.1(6) . . . . ?
O9 C36 C39 C38 0.6(9) . . . . ?
O10 C41 C44 C43 -0.1(9) . . . . ?
O11 C49 C52 C51 -0.2(9) . . . . ?
O11 C50 C51 C52 -0.5(9) . . . . ?
C46 P5 C36 O9 56.2(6) . . . . ?
C46 P5 C36 C39 -120.3(8) . . . . ?
C46 P5 C41 O10 68.6(6) . . . . ?
C46 P5 C41 C44 -116.5(8) . . . . ?
C46 C66 C65 C63 -1.4(12) . . . . ?
C49 P6 C48 C59 69.6(6) . . . . ?
C49 P6 C48 C47 -106.4(7) . . . . ?
C49 P6 C54 O12 161.5(6) . . . . ?
C49 P6 C54 C57 -15.6(9) . . . . ?
C49 O11 C50 C53 -178.9(6) . . . . ?
C49 O11 C50 C51 0.4(8) . . . . ?
C49 C52 C51 C50 0.5(10) . . . . ?
C50 O11 C49 P6 179.1(5) . . . . ?
C50 O11 C49 C52 -0.1(8) . . . . ?
C36 P5 C46 C47 103.0(6) . . . . ?
C36 P5 C46 C66 -76.4(6) . . . . ?
C36 P5 C41 O10 179.5(6) . . . . ?
C36 P5 C41 C44 -5.6(9) . . . . ?
C36 O9 C37 C38 1.5(9) . . . . ?
C36 O9 C37 C40 -177.0(9) . . . . ?
C36 C39 C38 C37 0.4(9) . . . . ?
C57 C56 C55 O12 1.2(13) . . . . ?
C57 C56 C55 C58 -169.2(19) . . . . ?
C57 C56 C55 C58A 149(3) . . . . ?
C41 P5 C46 C47 -148.7(6) . . . . ?
C41 P5 C46 C66 32.0(6) . . . . ?
C41 P5 C36 O9 -53.6(6) . . . . ?
C41 P5 C36 C39 129.9(8) . . . . ?
C41 O10 C42 C43 1.0(12) . . . . ?
C41 O10 C42 C45 -167.8(13) . . . . ?
C41 O10 C42 C45A 161.7(19) . . . . ?
C41 C44 C43 C42 0.7(11) . . . . ?
C39 C38 C37 O9 -1.2(10) . . . . ?
C39 C38 C37 C40 177.0(12) . . . . ?
C44 C43 C42 O10 -1.0(13) . . . . ?
C44 C43 C42 C45 165.6(15) . . . . ?
C44 C43 C42 C45A -155(3) . . . . ?
C48 P6 C49 O11 -40.0(6) . . . . ?
C48 P6 C49 C52 138.9(8) . . . . ?
C48 P6 C54 O12 -90.4(6) . . . . ?
C48 P6 C54 C57 92.4(8) . . . . ?
C56 C57 C54 P6 177.5(6) . . . . ?
C56 C57 C54 O12 0.2(9) . . . . ?
C59 C48 C47 C46 176.9(7) . . . . ?
C59 C48 C47 C64 -2.7(10) . . . . ?
C59 C60 C61 O13 -178.2(8) . . . . ?
C59 C60 C61 C64 -0.9(13) . . . . ?
C61 O13 C62 O14 -54.3(10) . . . . ?
C61 C64 C47 C46 -178.7(7) . . . . ?
C61 C64 C47 C48 0.9(10) . . . . ?
C61 C64 C63 O14 -0.5(11) . . . . ?
C61 C64 C63 C65 176.4(8) . . . . ?
C61 C60 C59 C48 -1.1(13) . . . . ?
C37 O9 C36 P5 -178.4(6) . . . . ?
C37 O9 C36 C39 -1.3(9) . . . . ?
C42 O10 C41 P5 175.6(7) . . . . ?
C42 O10 C41 C44 -0.5(10) . . . . ?
C53 C50 C51 C52 178.5(9) . . . . ?
C55 O12 C54 P6 -177.3(7) . . . . ?
C55 O12 C54 C57 0.6(10) . . . . ?
C62 O14 C63 C64 -28.7(10) . . . . ?
C62 O14 C63 C65 154.3(8) . . . . ?
C62 O13 C61 C64 24.3(11) . . . . ?
C62 O13 C61 C60 -158.4(9) . . . . ?
C47 C46 C66 C65 -1.2(11) . . . . ?
C47 C64 C61 O13 178.2(7) . . . . ?
C47 C64 C61 C60 0.9(12) . . . . ?
C47 C64 C63 O14 -175.9(7) . . . . ?
C47 C64 C63 C65 1.0(12) . . . . ?
C47 C48 C59 C60 2.9(12) . . . . ?
C66 C46 C47 C64 3.5(10) . . . . ?
C66 C46 C47 C48 -176.1(7) . . . . ?
C66 C65 C63 O14 178.4(7) . . . . ?
C66 C65 C63 C64 1.5(12) . . . . ?
C63 O14 C62 O13 56.5(10) . . . . ?
C63 C64 C61 O13 2.8(11) . . . . ?
C63 C64 C61 C60 -174.5(8) . . . . ?
C63 C64 C47 C46 -3.4(10) . . . . ?
C63 C64 C47 C48 176.2(7) . . . . ?
C54 P6 C49 O11 68.5(6) . . . . ?
C54 P6 C49 C52 -112.5(8) . . . . ?
C54 P6 C48 C59 -37.3(7) . . . . ?
C54 P6 C48 C47 146.7(7) . . . . ?
C54 O12 C55 C56 -1.1(13) . . . . ?
C54 O12 C55 C58 170.9(15) . . . . ?
C54 O12 C55 C58A -156(2) . . . . ?
C54 C57 C56 C55 -0.8(11) . . . . ?
Pt1 P2 C3 O2 46.7(6) . . . . ?
Pt1 P2 C3 C6 -133.9(7) . . . . ?
Pt1 P2 C13 C14 35.2(7) . . . . ?
Pt1 P2 C13 C33 -153.8(5) . . . . ?
Pt1 P2 C8 O3 -172.4(4) . . . . ?
Pt1 P2 C8 C11 11.1(8) . . . . ?
Pt1 P3 C16 O4 -71.3(6) . . . . ?
Pt1 P3 C16 C19 103.4(8) . . . . ?
Pt1 P3 C15 C14 -10.5(7) . . . . ?
Pt1 P3 C15 C26 170.1(4) . . . . ?
Pt1 P3 C21 O5 -174.1(5) . . . . ?
Pt1 P3 C21 C24 6.4(8) . . . . ?
P2 C3 C6 C5 -179.3(6) . . . . ?
P2 C13 C33 C32 -167.7(7) . . . . ?
O3 C9 C10 C11 0.0(9) . . . . ?
O2 C3 C6 C5 0.0(9) . . . . ?
O2 C4 C5 C6 -0.3(10) . . . . ?
O4 C17 C18 C19 1.7(9) . . . . ?
C24 C23 C22 O5 0.3(10) . . . . ?
C24 C23 C22 C25 179.0(12) . . . . ?
C3 P2 C13 C14 160.2(6) . . . . ?
C3 P2 C13 C33 -28.8(6) . . . . ?
C3 P2 C8 O3 65.4(6) . . . . ?
C3 P2 C8 C11 -111.1(8) . . . . ?
C3 O2 C4 C5 0.3(10) . . . . ?
C3 O2 C4 C7 -178.4(10) . . . . ?
C3 C6 C5 C4 0.2(10) . . . . ?
C14 C13 C33 C32 4.1(12) . . . . ?
C14 C31 C30 O7 179.5(8) . . . . ?
C14 C31 C30 C32 1.9(13) . . . . ?
C14 C31 C28 O6 -177.6(7) . . . . ?
C14 C31 C28 C27 0.7(13) . . . . ?
C23 C24 C21 P3 179.4(6) . . . . ?
C23 C24 C21 O5 -0.1(9) . . . . ?
C26 C27 C28 O6 178.6(7) . . . . ?
C26 C27 C28 C31 0.3(12) . . . . ?
C27 C26 C15 P3 179.1(6) . . . . ?
C27 C26 C15 C14 -0.3(11) . . . . ?
C13 P2 C3 O2 -81.8(6) . . . . ?
C13 P2 C3 C6 97.6(8) . . . . ?
C13 P2 C8 O3 -42.5(6) . . . . ?
C13 P2 C8 C11 141.0(7) . . . . ?
C13 C14 C31 C30 3.1(11) . . . . ?
C13 C14 C31 C28 176.5(7) . . . . ?
C13 C14 C15 P3 4.3(11) . . . . ?
C13 C14 C15 C26 -176.4(7) . . . . ?
C8 P2 C3 O2 171.0(6) . . . . ?
C8 P2 C3 C6 -9.6(9) . . . . ?
C8 P2 C13 C14 -93.2(6) . . . . ?
C8 P2 C13 C33 77.8(6) . . . . ?
C8 O3 C9 C10 0.2(8) . . . . ?
C8 O3 C9 C12 -179.1(6) . . . . ?
C8 C11 C10 C9 -0.2(9) . . . . ?
C17 O4 C16 P3 176.8(5) . . . . ?
C17 O4 C16 C19 0.9(8) . . . . ?
C9 O3 C8 P2 -177.7(5) . . . . ?
C9 O3 C8 C11 -0.4(8) . . . . ?
C31 C14 C13 P2 164.6(6) . . . . ?
C31 C14 C13 C33 -5.9(10) . . . . ?
C31 C14 C15 P3 -178.1(5) . . . . ?
C31 C14 C15 C26 1.3(10) . . . . ?
C30 O7 C29 O6 -54.8(11) . . . . ?
C30 C32 C33 C13 1.1(13) . . . . ?
C30 C31 C28 O6 -3.9(12) . . . . ?
C30 C31 C28 C27 174.4(8) . . . . ?
C10 C11 C8 P2 177.1(6) . . . . ?
C10 C11 C8 O3 0.4(8) . . . . ?
C4 O2 C3 P2 179.3(6) . . . . ?
C4 O2 C3 C6 -0.2(9) . . . . ?
C28 O6 C29 O7 56.8(11) . . . . ?
C28 C31 C30 O7 5.9(13) . . . . ?
C28 C31 C30 C32 -171.7(8) . . . . ?
C16 P3 C15 C14 -144.4(6) . . . . ?
C16 P3 C15 C26 36.2(6) . . . . ?
C16 P3 C21 O5 -52.8(6) . . . . ?
C16 P3 C21 C24 127.7(8) . . . . ?
C16 O4 C17 C18 -1.6(9) . . . . ?
C16 O4 C17 C20 178.6(8) . . . . ?
C16 C19 C18 C17 -1.1(9) . . . . ?
C12 C9 C10 C11 179.2(9) . . . . ?
C15 P3 C16 O4 65.8(6) . . . . ?
C15 P3 C16 C19 -119.6(8) . . . . ?
C15 P3 C21 O5 55.8(6) . . . . ?
C15 P3 C21 C24 -123.7(8) . . . . ?
C15 C14 C13 P2 -17.7(11) . . . . ?
C15 C14 C13 C33 171.7(7) . . . . ?
C15 C14 C31 C30 -174.8(8) . . . . ?
C15 C14 C31 C28 -1.5(11) . . . . ?
C15 C26 C27 C28 -0.5(12) . . . . ?
C21 P3 C16 O4 176.6(5) . . . . ?
C21 P3 C16 C19 -8.7(9) . . . . ?
C21 P3 C15 C14 108.1(6) . . . . ?
C21 P3 C15 C26 -71.3(6) . . . . ?
C21 O5 C22 C23 -0.4(9) . . . . ?
C21 O5 C22 C25 -179.3(9) . . . . ?
C21 C24 C23 C22 -0.1(10) . . . . ?
C22 O5 C21 P3 -179.3(6) . . . . ?
C22 O5 C21 C24 0.3(9) . . . . ?
C18 C19 C16 P3 -174.8(6) . . . . ?
C18 C19 C16 O4 0.1(9) . . . . ?
C33 C32 C30 O7 178.3(8) . . . . ?
C33 C32 C30 C31 -4.1(14) . . . . ?
C20 C17 C18 C19 -178.6(10) . . . . ?
C7 C4 C5 C6 178.1(14) . . . . ?
C29 O6 C28 C27 154.7(8) . . . . ?
C29 O6 C28 C31 -26.9(11) . . . . ?
C29 O7 C30 C32 -159.1(9) . . . . ?
C29 O7 C30 C31 23.3(12) . . . . ?
O15 S1 C69 F1 -65.1(7) . . . . ?
O15 S1 C69 F2 176.8(8) . . . . ?
O15 S1 C69 F3 52.3(9) . . . . ?
O16 S1 C69 F1 174.4(6) . . . . ?
O16 S1 C69 F2 56.3(9) . . . . ?
O16 S1 C69 F3 -68.2(9) . . . . ?
O17 S1 C69 F1 54.1(7) . . . . ?
O17 S1 C69 F2 -63.9(10) . . . . ?
O17 S1 C69 F3 171.6(8) . . . . ?
O18 S2 C70 F4 -62.8(6) . . . . ?
O18 S2 C70 F5 178.2(6) . . . . ?
O18 S2 C70 F6 57.9(6) . . . . ?
O19 S2 C70 F4 56.2(6) . . . . ?
O19 S2 C70 F5 -62.8(6) . . . . ?
O19 S2 C70 F6 176.9(5) . . . . ?
O20 S2 C70 F4 178.0(5) . . . . ?
O20 S2 C70 F5 59.0(6) . . . . ?
O20 S2 C70 F6 -61.3(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 1.000 516.6 196.5 ?
2 0.427 0.583 0.542 9.1 2.3 ?
3 0.573 0.417 0.458 9.1 2.3 ?
