# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_dal1941z4_c
_database_code_depnum_ccdc_archive 'CCDC 1958363'
loop_
_audit_author_name
_audit_author_address
'Dale Swenson'
;The University of Iowa
United States of America
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-08-03 downloaded from the CCDC.
;
_audit_creation_date             2019-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C20 H52 B2 Cl4 N6 O10 P4 Pt2)'
_chemical_formula_sum            'C10 H26 B Cl2 N3 O5 P2 Pt'
_chemical_formula_weight         607.08
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.0870(11)
_cell_length_b                   14.6292(12)
_cell_length_c                   16.036(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.505(7)
_cell_angle_gamma                90
_cell_volume                     1891.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1245
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.66
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.628
_exptl_absorpt_coefficient_mu    7.896
_exptl_absorpt_correction_T_max  0.8682
_exptl_absorpt_correction_T_min  0.6132
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0729 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.7063.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32167
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.526
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Nonius Kappa APEX II'
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                6129
_reflns_number_total             6500
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         3.092
_refine_diff_density_min         -1.904
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         6500
_refine_ls_number_restraints     1257
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+23.9761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0902
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(3)
 0.50(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 Pt1-P1 \\sim Pt1-P1A \\sim Pt1-P2 \\sim Pt1-P2A \\sim Pt2-P4 \\sim Pt2-P4A
\\sim Pt2-P3 \\sim Pt2-P3A
 with sigma of 0.01
 P1-O11 \\sim P1A-O11A \\sim P1-O12 \\sim P1A-O12A \\sim P2-O21 \\sim P2A-O21A
\\sim P2-O22 \\sim P2A-O22A
 \\sim P3-O31 \\sim P3-O32 \\sim P3A-O31A \\sim P3A-O32A \\sim P4-O41 \\sim
P4-O42 \\sim P4A-O41A \\sim P4A-O42A
 with sigma of 0.01
 O11-C11 \\sim O11A-C11A \\sim O12-C12 \\sim O12A-C12A \\sim O21-C21 \\sim
O21A-C21A \\sim O22-C22 ~
 O22A-C22A \\sim O31-C31 \\sim O32-C32 \\sim O31A-C31A \\sim O32A-C32A \\sim
O41-C41 \\sim O42-C42 ~
 O41A-C41A \\sim O42A-C42A
 with sigma of 0.01
 B1-O1 \\sim B2-O2
 with sigma of 0.01
 B1-N3 \\sim B2-N6
 with sigma of 0.01
 B1-N1 \\sim B1-N2 \\sim B2-N4 \\sim B2-N5
 with sigma of 0.01
 P1-N1 \\sim P1A-N1 \\sim P2-N2 \\sim P2A-N2 \\sim P3-N5 \\sim P3A-N5 \\sim
P4-N4 \\sim P4A-N4
 with sigma of 0.01
 O11-O12 \\sim O11A-O12A \\sim O21-O22 \\sim O21A-O22A \\sim O31-O32 \\sim
O31A-O32A \\sim O41-O42 ~
 O41A-O42A
 with sigma of 0.01
 P1-C11 \\sim P1-C12 \\sim P1A-C11A \\sim P1A-C12A \\sim P2-C21 \\sim P2-C22
\\sim P2A-C21A \\sim P2A-C22A
 \\sim P3-C31 \\sim P3-C32 \\sim P3A-C31A \\sim P3A-C32A \\sim P4-C41 \\sim
P4-C42 \\sim P4A-C41A \\sim P4A-C42A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C11) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(P1) \\sim Ueq, Uanis(O12)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(O11A) \\sim Ueq,
Uanis(P1A) \\sim Ueq, Uanis(O12A) \\sim Ueq, Uanis(C12A) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C21) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(P2) \\sim Ueq, Uanis(O22)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(O21A) \\sim Ueq,
Uanis(P2A) \\sim Ueq, Uanis(O22A) \\sim Ueq, Uanis(C22A) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C41) \\sim Ueq, Uanis(O41) \\sim Ueq, Uanis(P4) \\sim Ueq, Uanis(O42)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(O41A) \\sim Ueq,
Uanis(P4A) \\sim Ueq, Uanis(O42A) \\sim Ueq, Uanis(C42A) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C31) \\sim Ueq, Uanis(O31) \\sim Ueq, Uanis(P3) \\sim Ueq, Uanis(O32)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(O31A) \\sim Ueq,
Uanis(P3A) \\sim Ueq, Uanis(O32A) \\sim Ueq, Uanis(C32A) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(P1A)=Sof(O11A)=Sof(O12A)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=
 Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(P1)=Sof(O11)=Sof(O12)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
 Sof(P4)=Sof(O41)=Sof(O42)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=
 Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(P2A)=Sof(O21A)=Sof(O22A)=Sof(C21A)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(2)
 Sof(P2)=Sof(O21)=Sof(O22)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=
 Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(P4A)=Sof(O41A)=Sof(O42A)=Sof(C41A)=Sof(H41D)=
 Sof(H41E)=Sof(H41F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=FVAR(2)
 Sof(P3A)=Sof(O31A)=Sof(O32A)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=
 Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(3)
 Sof(P3)=Sof(O31)=Sof(O32)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=
 Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(3)
7.a Ternary CH refined with riding coordinates:
 N3(H3), N6(H6)
7.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B),
  C29(H29A,H29B)
7.c Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C11A(H11D,H11E,H11F), C12A(H12D,H12E,H12F), C21A(H21D,H21E,H21F), C22A(H22D,
 H22E,H22F), C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F), C41A(H41D,H41E,H41F),
 C42A(H42D,H42E,H42F)
7.d Tetrahedral OH refined with riding coordinates:
 O1(H1), O2(H2)
7.e Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.78522(10) 0.57198(4) 0.52553(5) 0.0283(2) Uani 1 1 d D U . . .
Pt2 Pt 0.21124(10) 0.42758(4) 0.98109(5) 0.0279(2) Uani 1 1 d D U . . .
Cl1 Cl 0.8503(9) 0.7186(5) 0.4731(4) 0.0421(16) Uani 1 1 d . U . . .
Cl2 Cl 0.7176(10) 0.6495(6) 0.6483(4) 0.0449(17) Uani 1 1 d . U . . .
Cl3 Cl 0.1342(10) 0.2831(6) 1.0326(4) 0.0461(17) Uani 1 1 d . U . . .
Cl4 Cl 0.2740(10) 0.3503(6) 0.8568(4) 0.0465(19) Uani 1 1 d . U . . .
O1 O 0.527(2) 0.3364(14) 0.3846(13) 0.052(5) Uani 1 1 d D U . . .
H1 H 0.475791 0.290611 0.400692 0.077 Uiso 1 1 calc R . . . .
O2 O 0.4755(19) 0.6729(15) 1.1247(11) 0.042(4) Uani 1 1 d D U . . .
H2 H 0.529851 0.712028 1.100062 0.063 Uiso 1 1 calc R . . . .
N1 N 0.788(2) 0.4096(9) 0.3821(11) 0.031(3) Uani 1 1 d D U . . .
N2 N 0.694(3) 0.3515(10) 0.5251(10) 0.038(4) Uani 1 1 d D U . . .
N3 N 0.785(2) 0.2420(13) 0.4197(12) 0.028(3) Uani 1 1 d D U . . .
H3 H 0.899993 0.250225 0.446686 0.033 Uiso 1 1 calc R . . . .
N4 N 0.327(3) 0.6445(10) 0.9851(10) 0.038(3) Uani 1 1 d D U . . .
N5 N 0.209(2) 0.5920(9) 1.1237(11) 0.026(3) Uani 1 1 d D U . . .
N6 N 0.215(3) 0.7577(14) 1.0849(11) 0.030(4) Uani 1 1 d D U . . .
H6 H 0.102183 0.747255 1.056656 0.036 Uiso 1 1 calc R . . . .
C1 C 0.808(3) 0.3833(19) 0.2930(14) 0.030(5) Uani 1 1 d . U . . .
H1A H 0.868295 0.432625 0.266013 0.036 Uiso 1 1 calc R . . . .
H1B H 0.696609 0.378071 0.262897 0.036 Uiso 1 1 calc R . . . .
C2 C 0.900(3) 0.2942(19) 0.2842(16) 0.037(5) Uani 1 1 d . U . . .
H2A H 1.015219 0.299853 0.309567 0.044 Uiso 1 1 calc R . . . .
H2B H 0.903961 0.278435 0.224388 0.044 Uiso 1 1 calc R . . . .
C3 C 0.804(3) 0.217(2) 0.3310(15) 0.033(5) Uani 1 1 d . U . . .
H3A H 0.692806 0.207295 0.301696 0.040 Uiso 1 1 calc R . . . .
H3B H 0.865758 0.158371 0.329223 0.040 Uiso 1 1 calc R . . . .
C4 C 0.711(4) 0.163(2) 0.4628(19) 0.043(6) Uani 1 1 d . U . . .
H4A H 0.602639 0.147116 0.433760 0.051 Uiso 1 1 calc R . . . .
H4B H 0.785058 0.109326 0.461176 0.051 Uiso 1 1 calc R . . . .
C5 C 0.690(5) 0.187(2) 0.548(2) 0.055(7) Uani 1 1 d . U . . .
H5A H 0.624114 0.137629 0.571575 0.066 Uiso 1 1 calc R . . . .
H5B H 0.801319 0.184836 0.578706 0.066 Uiso 1 1 calc R . . . .
C6 C 0.616(4) 0.2712(19) 0.5720(18) 0.050(7) Uani 1 1 d . U . . .
H6A H 0.636019 0.280251 0.633164 0.059 Uiso 1 1 calc R . . . .
H6B H 0.494997 0.269155 0.557704 0.059 Uiso 1 1 calc R . . . .
C23 C 0.185(4) 0.620(2) 1.2129(15) 0.034(5) Uani 1 1 d . U . . .
H23A H 0.293429 0.620780 1.246102 0.040 Uiso 1 1 calc R . . . .
H23B H 0.112294 0.575338 1.238625 0.040 Uiso 1 1 calc R . . . .
C24 C 0.107(4) 0.715(2) 1.2129(13) 0.032(5) Uani 1 1 d . U . . .
H24A H -0.007371 0.710233 1.185767 0.039 Uiso 1 1 calc R . . . .
H24B H 0.096717 0.733052 1.271821 0.039 Uiso 1 1 calc R . . . .
C25 C 0.190(4) 0.786(2) 1.1729(14) 0.036(5) Uani 1 1 d . U . . .
H25A H 0.298605 0.798539 1.203794 0.043 Uiso 1 1 calc R . . . .
H25B H 0.123221 0.843005 1.172416 0.043 Uiso 1 1 calc R . . . .
C27 C 0.290(3) 0.835(2) 1.0389(16) 0.035(5) Uani 1 1 d . U . . .
H27A H 0.402818 0.847643 1.064374 0.042 Uiso 1 1 calc R . . . .
H27B H 0.221892 0.890601 1.043981 0.042 Uiso 1 1 calc R . . . .
C28 C 0.298(4) 0.811(2) 0.9444(16) 0.041(5) Uani 1 1 d . U . . .
H28A H 0.349090 0.861073 0.914155 0.049 Uiso 1 1 calc R . . . .
H28B H 0.186272 0.798017 0.917385 0.049 Uiso 1 1 calc R . . . .
C29 C 0.411(4) 0.721(2) 0.9460(18) 0.048(5) Uani 1 1 d . U . . .
H29A H 0.434049 0.704775 0.888170 0.057 Uiso 1 1 calc R . . . .
H29B H 0.518611 0.733957 0.978002 0.057 Uiso 1 1 calc R . . . .
B1 B 0.688(2) 0.3411(13) 0.4300(9) 0.029(3) Uani 1 1 d D U . . .
B2 B 0.317(2) 0.6595(13) 1.0793(10) 0.033(4) Uani 1 1 d D U . . .
P1 P 0.8779(12) 0.5019(7) 0.4205(6) 0.013(3) Uani 0.47(2) 1 d D U P A 1
P2 P 0.7303(9) 0.4388(5) 0.5893(4) 0.0190(19) Uani 0.654(15) 1 d D U P A 1
P3 P 0.113(3) 0.5029(14) 1.0830(14) 0.042(5) Uani 0.27(2) 1 d D U P A 1
P4 P 0.263(2) 0.5620(7) 0.9211(8) 0.038(4) Uani 0.346(15) 1 d D U P A 1
O11 O 1.0700(17) 0.4927(16) 0.4445(12) 0.015(4) Uani 0.47(2) 1 d D U P A 1
O12 O 0.880(2) 0.5679(17) 0.3425(13) 0.010(4) Uani 0.47(2) 1 d D U P A 1
O21 O 0.8595(16) 0.4162(13) 0.6681(8) 0.021(3) Uani 0.654(15) 1 d D U P A 1
O22 O 0.5711(14) 0.4422(14) 0.6442(8) 0.025(3) Uani 0.654(15) 1 d D U P A 1
O31 O 0.095(5) 0.436(4) 1.160(3) 0.040(6) Uani 0.27(2) 1 d D U P A 1
O32 O -0.077(3) 0.507(4) 1.049(2) 0.037(6) Uani 0.27(2) 1 d D U P A 1
O41 O 0.382(3) 0.570(3) 0.8469(15) 0.037(5) Uani 0.346(15) 1 d D U P A 1
O42 O 0.109(3) 0.617(2) 0.877(2) 0.045(5) Uani 0.346(15) 1 d D U P A 1
C11 C 1.173(2) 0.440(2) 0.394(2) 0.014(6) Uani 0.47(2) 1 d D U P A 1
H11A H 1.287853 0.441762 0.418429 0.020 Uiso 0.47(2) 1 calc R . P A 1
H11B H 1.134159 0.376194 0.392069 0.020 Uiso 0.47(2) 1 calc R . P A 1
H11C H 1.167069 0.464853 0.337304 0.020 Uiso 0.47(2) 1 calc R . P A 1
C12 C 0.727(3) 0.6034(19) 0.3037(16) 0.009(5) Uani 0.47(2) 1 d D U P A 1
H12A H 0.750368 0.642903 0.256680 0.013 Uiso 0.47(2) 1 calc R . P A 1
H12B H 0.655977 0.552621 0.283336 0.013 Uiso 0.47(2) 1 calc R . P A 1
H12C H 0.670442 0.638931 0.344790 0.013 Uiso 0.47(2) 1 calc R . P A 1
C21 C 1.0321(18) 0.413(2) 0.6560(13) 0.023(5) Uani 0.654(15) 1 d D U P A 1
H21A H 1.094675 0.398508 0.709167 0.034 Uiso 0.654(15) 1 calc R . P A 1
H21B H 1.052250 0.365476 0.614772 0.034 Uiso 0.654(15) 1 calc R . P A 1
H21C H 1.067922 0.472247 0.635631 0.034 Uiso 0.654(15) 1 calc R . P A 1
C22 C 0.4099(16) 0.451(2) 0.6016(15) 0.035(5) Uani 0.654(15) 1 d D U P A 1
H22A H 0.326231 0.451860 0.642602 0.052 Uiso 0.654(15) 1 calc R . P A 1
H22B H 0.403860 0.507494 0.569126 0.052 Uiso 0.654(15) 1 calc R . P A 1
H22C H 0.389080 0.398523 0.563893 0.052 Uiso 0.654(15) 1 calc R . P A 1
C31 C 0.239(7) 0.410(6) 1.212(4) 0.043(8) Uani 0.27(2) 1 d D U P A 1
H31A H 0.337723 0.437762 1.190910 0.064 Uiso 0.27(2) 1 calc GR . P A 1
H31B H 0.250203 0.343066 1.211115 0.064 Uiso 0.27(2) 1 calc GR . P A 1
H31C H 0.228294 0.430215 1.269551 0.064 Uiso 0.27(2) 1 calc GR . P A 1
C32 C -0.197(4) 0.549(6) 1.097(5) 0.036(8) Uani 0.27(2) 1 d D U P A 1
H32A H -0.306912 0.545545 1.066667 0.054 Uiso 0.27(2) 1 calc R . P A 1
H32B H -0.199652 0.517634 1.150934 0.054 Uiso 0.27(2) 1 calc R . P A 1
H32C H -0.167623 0.613527 1.106957 0.054 Uiso 0.27(2) 1 calc R . P A 1
C41 C 0.556(3) 0.555(4) 0.862(3) 0.038(7) Uani 0.346(15) 1 d D U P A 1
H41A H 0.610606 0.562592 0.810319 0.057 Uiso 0.346(15) 1 calc R . P A 1
H41B H 0.602801 0.598500 0.904193 0.057 Uiso 0.346(15) 1 calc R . P A 1
H41C H 0.575374 0.492344 0.883345 0.057 Uiso 0.346(15) 1 calc R . P A 1
C42 C -0.022(5) 0.570(4) 0.831(4) 0.045(8) Uani 0.346(15) 1 d D U P A 1
H42A H -0.105506 0.613837 0.808797 0.067 Uiso 0.346(15) 1 calc R . P A 1
H42B H 0.022038 0.536143 0.785143 0.067 Uiso 0.346(15) 1 calc R . P A 1
H42C H -0.073705 0.526797 0.868354 0.067 Uiso 0.346(15) 1 calc R . P A 1
P1A P 0.8576(16) 0.5133(8) 0.4026(7) 0.032(3) Uani 0.53(2) 1 d D U P A 2
P2A P 0.677(3) 0.4487(7) 0.5705(11) 0.043(4) Uani 0.346(15) 1 d D U P A 2
P3A P 0.1382(9) 0.4890(5) 1.1012(4) 0.020(2) Uani 0.73(2) 1 d D U P A 2
P4A P 0.3053(12) 0.5514(5) 0.9298(5) 0.028(2) Uani 0.654(15) 1 d D U P A 2
O11A O 1.054(2) 0.505(2) 0.3925(16) 0.034(4) Uani 0.53(2) 1 d D U P A 2
O12A O 0.817(3) 0.570(2) 0.3177(15) 0.030(4) Uani 0.53(2) 1 d D U P A 2
O21A O 0.773(4) 0.431(5) 0.6589(15) 0.041(5) Uani 0.346(15) 1 d D U P A 2
O22A O 0.503(3) 0.478(3) 0.5998(18) 0.043(5) Uani 0.346(15) 1 d D U P A 2
O31A O 0.1820(19) 0.4226(16) 1.1793(10) 0.028(3) Uani 0.73(2) 1 d D U P A 2
O32A O -0.0599(13) 0.4857(13) 1.1090(11) 0.024(3) Uani 0.73(2) 1 d D U P A 2
O41A O 0.4844(16) 0.5376(16) 0.9002(10) 0.035(4) Uani 0.654(15) 1 d D U P A 2
O42A O 0.2061(19) 0.575(2) 0.8431(9) 0.032(3) Uani 0.654(15) 1 d D U P A 2
C11A C 1.150(3) 0.441(3) 0.443(2) 0.038(7) Uani 0.53(2) 1 d D U P A 2
H11D H 1.266271 0.444627 0.429465 0.057 Uiso 0.53(2) 1 calc R . P A 2
H11E H 1.143111 0.456107 0.502147 0.057 Uiso 0.53(2) 1 calc R . P A 2
H11F H 1.107812 0.379424 0.431826 0.057 Uiso 0.53(2) 1 calc R . P A 2
C12A C 0.650(4) 0.599(3) 0.297(2) 0.031(6) Uani 0.53(2) 1 d D U P A 2
H12D H 0.643667 0.632185 0.243621 0.047 Uiso 0.53(2) 1 calc R . P A 2
H12E H 0.577557 0.544757 0.290935 0.047 Uiso 0.53(2) 1 calc R . P A 2
H12F H 0.613518 0.638255 0.340908 0.047 Uiso 0.53(2) 1 calc R . P A 2
C21A C 0.951(4) 0.424(7) 0.666(3) 0.041(7) Uani 0.346(15) 1 d D U P A 2
H21D H 0.990016 0.412882 0.724295 0.061 Uiso 0.346(15) 1 calc R . P A 2
H21E H 0.983793 0.372290 0.631431 0.061 Uiso 0.346(15) 1 calc R . P A 2
H21F H 0.999229 0.480247 0.646168 0.061 Uiso 0.346(15) 1 calc R . P A 2
C22A C 0.456(5) 0.459(5) 0.682(2) 0.047(8) Uani 0.346(15) 1 d D U P A 2
H22D H 0.343476 0.482376 0.687232 0.070 Uiso 0.346(15) 1 calc R . P A 2
H22E H 0.457102 0.392681 0.691121 0.070 Uiso 0.346(15) 1 calc R . P A 2
H22F H 0.533530 0.488556 0.723006 0.070 Uiso 0.346(15) 1 calc R . P A 2
C31A C 0.349(3) 0.394(2) 1.1978(16) 0.033(5) Uani 0.73(2) 1 d D U P A 2
H31D H 0.356253 0.354305 1.246945 0.050 Uiso 0.73(2) 1 calc R . P A 2
H31E H 0.387662 0.361217 1.149853 0.050 Uiso 0.73(2) 1 calc R . P A 2
H31F H 0.419633 0.448229 1.209428 0.050 Uiso 0.73(2) 1 calc R . P A 2
C32A C -0.166(2) 0.5492(18) 1.0641(17) 0.028(5) Uani 0.73(2) 1 d D U P A 2
H32D H -0.280871 0.537668 1.075908 0.041 Uiso 0.73(2) 1 calc R . P A 2
H32E H -0.134460 0.611537 1.081406 0.041 Uiso 0.73(2) 1 calc R . P A 2
H32F H -0.154615 0.542294 1.004017 0.041 Uiso 0.73(2) 1 calc R . P A 2
C41A C 0.516(3) 0.510(2) 0.8183(13) 0.035(5) Uani 0.654(15) 1 d D U P A 2
H41D H 0.635636 0.505598 0.813906 0.053 Uiso 0.654(15) 1 calc R . P A 2
H41E H 0.464972 0.449734 0.806570 0.053 Uiso 0.654(15) 1 calc R . P A 2
H41F H 0.467992 0.554398 0.777703 0.053 Uiso 0.654(15) 1 calc R . P A 2
C42A C 0.029(2) 0.584(3) 0.8392(17) 0.032(5) Uani 0.654(15) 1 d D U P A 2
H42D H -0.013382 0.598286 0.781676 0.048 Uiso 0.654(15) 1 calc R . P A 2
H42E H -0.020586 0.526635 0.856712 0.048 Uiso 0.654(15) 1 calc R . P A 2
H42F H -0.000758 0.633480 0.876451 0.048 Uiso 0.654(15) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.377(8) . ?
Pt1 Cl2 2.373(7) . ?
Pt1 P1 2.157(7) . ?
Pt1 P2 2.261(6) . ?
Pt1 P1A 2.269(8) . ?
Pt1 P2A 2.154(10) . ?
Pt2 Cl3 2.371(9) . ?
Pt2 Cl4 2.381(7) . ?
Pt2 P3 2.175(10) . ?
Pt2 P4 2.242(10) . ?
Pt2 P3A 2.247(6) . ?
Pt2 P4A 2.153(7) . ?
O1 H1 0.8400 . ?
O1 B1 1.438(15) . ?
O2 H2 0.8400 . ?
O2 B2 1.438(16) . ?
N1 C1 1.50(3) . ?
N1 B1 1.533(12) . ?
N1 P1 1.631(10) . ?
N1 P1A 1.642(11) . ?
N2 C6 1.55(3) . ?
N2 B1 1.530(12) . ?
N2 P2 1.653(10) . ?
N2 P2A 1.609(11) . ?
N3 H3 1.0000 . ?
N3 C3 1.49(3) . ?
N3 C4 1.49(3) . ?
N3 B1 1.664(15) . ?
N4 C29 1.48(3) . ?
N4 B2 1.533(12) . ?
N4 P4 1.642(12) . ?
N4 P4A 1.627(10) . ?
N5 C23 1.51(3) . ?
N5 B2 1.532(12) . ?
N5 P3 1.628(12) . ?
N5 P3A 1.641(10) . ?
N6 H6 1.0000 . ?
N6 C25 1.50(3) . ?
N6 C27 1.50(3) . ?
N6 B2 1.662(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.51(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.60(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.44(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.43(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.53(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.42(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.56(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.59(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
P1 O11 1.577(10) . ?
P1 O12 1.582(10) . ?
P2 O21 1.609(10) . ?
P2 O22 1.616(10) . ?
P3 O31 1.588(12) . ?
P3 O32 1.588(12) . ?
P4 O41 1.596(11) . ?
P4 O42 1.597(12) . ?
O11 C11 1.432(13) . ?
O12 C12 1.440(13) . ?
O21 C21 1.424(12) . ?
O22 C22 1.429(12) . ?
O31 C31 1.435(14) . ?
O32 C32 1.429(14) . ?
O41 C41 1.430(14) . ?
O42 C42 1.426(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
P1A O11A 1.611(11) . ?
P1A O12A 1.607(11) . ?
P2A O21A 1.585(11) . ?
P2A O22A 1.576(11) . ?
P3A O31A 1.602(10) . ?
P3A O32A 1.617(10) . ?
P4A O41A 1.573(10) . ?
P4A O42A 1.587(10) . ?
O11A C11A 1.427(13) . ?
O12A C12A 1.430(13) . ?
O21A C21A 1.436(14) . ?
O22A C22A 1.422(13) . ?
O31A C31A 1.425(12) . ?
O32A C32A 1.420(12) . ?
O41A C41A 1.417(13) . ?
O42A C42A 1.437(13) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Pt1 Cl1 86.2(3) . . ?
P1 Pt1 Cl1 93.0(3) . . ?
P1 Pt1 Cl2 172.9(3) . . ?
P1 Pt1 P2 92.1(3) . . ?
P2 Pt1 Cl1 173.8(2) . . ?
P2 Pt1 Cl2 88.3(3) . . ?
P1A Pt1 Cl1 87.4(4) . . ?
P1A Pt1 Cl2 173.6(4) . . ?
P2A Pt1 Cl1 168.7(6) . . ?
P2A Pt1 Cl2 89.8(4) . . ?
P2A Pt1 P1A 96.5(5) . . ?
Cl3 Pt2 Cl4 87.0(3) . . ?
P3 Pt2 Cl3 93.9(6) . . ?
P3 Pt2 Cl4 170.1(7) . . ?
P3 Pt2 P4 88.3(8) . . ?
P4 Pt2 Cl3 173.8(4) . . ?
P4 Pt2 Cl4 89.9(4) . . ?
P3A Pt2 Cl3 87.9(3) . . ?
P3A Pt2 Cl4 174.6(3) . . ?
P4A Pt2 Cl3 173.7(3) . . ?
P4A Pt2 Cl4 88.6(3) . . ?
P4A Pt2 P3A 96.6(3) . . ?
B1 O1 H1 109.5 . . ?
B2 O2 H2 109.5 . . ?
C1 N1 B1 114.2(14) . . ?
C1 N1 P1 119.6(15) . . ?
C1 N1 P1A 111.5(15) . . ?
B1 N1 P1 126.1(13) . . ?
B1 N1 P1A 133.6(14) . . ?
C6 N2 P2 110.0(14) . . ?
C6 N2 P2A 113.4(15) . . ?
B1 N2 C6 115.2(15) . . ?
B1 N2 P2 133.5(13) . . ?
B1 N2 P2A 122.8(15) . . ?
C3 N3 H3 106.5 . . ?
C3 N3 C4 109(2) . . ?
C3 N3 B1 113.3(17) . . ?
C4 N3 H3 106.5 . . ?
C4 N3 B1 114.6(17) . . ?
B1 N3 H3 106.5 . . ?
C29 N4 B2 111.7(16) . . ?
C29 N4 P4 115.3(16) . . ?
C29 N4 P4A 116.0(16) . . ?
B2 N4 P4 133.0(14) . . ?
B2 N4 P4A 130.1(14) . . ?
C23 N5 B2 112.6(15) . . ?
C23 N5 P3 120.2(16) . . ?
C23 N5 P3A 112.8(14) . . ?
B2 N5 P3 127.0(15) . . ?
B2 N5 P3A 133.7(13) . . ?
C25 N6 H6 106.3 . . ?
C25 N6 B2 113.3(17) . . ?
C27 N6 H6 106.3 . . ?
C27 N6 C25 110(2) . . ?
C27 N6 B2 113.9(17) . . ?
B2 N6 H6 106.3 . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
N1 C1 C2 114(2) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
C1 C2 C3 108(2) . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
N3 C3 C2 111(2) . . ?
N3 C3 H3A 109.4 . . ?
N3 C3 H3B 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N3 C4 H4A 109.8 . . ?
N3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 N3 110(2) . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C4 C5 H5A 106.5 . . ?
C4 C5 H5B 106.5 . . ?
H5A C5 H5B 106.5 . . ?
C6 C5 C4 123(3) . . ?
C6 C5 H5A 106.5 . . ?
C6 C5 H5B 106.5 . . ?
N2 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 N2 109(2) . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
N5 C23 H23A 109.8 . . ?
N5 C23 H23B 109.8 . . ?
N5 C23 C24 109(2) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C23 C24 H24A 108.0 . . ?
C23 C24 H24B 108.0 . . ?
H24A C24 H24B 107.3 . . ?
C25 C24 C23 117(2) . . ?
C25 C24 H24A 108.0 . . ?
C25 C24 H24B 108.0 . . ?
N6 C25 H25A 109.9 . . ?
N6 C25 H25B 109.9 . . ?
C24 C25 N6 109(2) . . ?
C24 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
N6 C27 C28 111(2) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28A 111.0 . . ?
C27 C28 H28B 111.0 . . ?
C27 C28 C29 104(2) . . ?
H28A C28 H28B 109.0 . . ?
C29 C28 H28A 111.0 . . ?
C29 C28 H28B 111.0 . . ?
N4 C29 C28 110(2) . . ?
N4 C29 H29A 109.6 . . ?
N4 C29 H29B 109.6 . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
O1 B1 N1 105.6(15) . . ?
O1 B1 N2 117.7(16) . . ?
O1 B1 N3 108.9(15) . . ?
N1 B1 N3 104.3(14) . . ?
N2 B1 N1 117.3(15) . . ?
N2 B1 N3 102.0(13) . . ?
O2 B2 N4 113.9(15) . . ?
O2 B2 N5 111.8(15) . . ?
O2 B2 N6 106.2(16) . . ?
N4 B2 N6 103.9(13) . . ?
N5 B2 N4 116.3(15) . . ?
N5 B2 N6 103.3(14) . . ?
N1 P1 Pt1 121.1(8) . . ?
O11 P1 Pt1 104.2(8) . . ?
O11 P1 N1 115.1(12) . . ?
O11 P1 O12 99.9(8) . . ?
O12 P1 Pt1 110.7(10) . . ?
O12 P1 N1 103.9(13) . . ?
N2 P2 Pt1 114.6(7) . . ?
O21 P2 Pt1 113.2(7) . . ?
O21 P2 N2 113.9(11) . . ?
O21 P2 O22 94.3(7) . . ?
O22 P2 Pt1 114.4(8) . . ?
O22 P2 N2 104.5(10) . . ?
N5 P3 Pt2 121.0(10) . . ?
O31 P3 Pt2 110(3) . . ?
O31 P3 N5 104(3) . . ?
O31 P3 O32 98.5(10) . . ?
O32 P3 Pt2 99.3(18) . . ?
O32 P3 N5 122(2) . . ?
N4 P4 Pt2 115.9(9) . . ?
O41 P4 Pt2 122.0(18) . . ?
O41 P4 N4 103.3(18) . . ?
O41 P4 O42 97.4(9) . . ?
O42 P4 Pt2 117.9(14) . . ?
O42 P4 N4 95.7(17) . . ?
C11 O11 P1 120.9(11) . . ?
C12 O12 P1 119.8(11) . . ?
C21 O21 P2 118.8(10) . . ?
C22 O22 P2 118.6(11) . . ?
C31 O31 P3 119.9(13) . . ?
C32 O32 P3 120.6(13) . . ?
C41 O41 P4 120.3(13) . . ?
C42 O42 P4 120.3(13) . . ?
O11 C11 H11A 109.5 . . ?
O11 C11 H11B 109.5 . . ?
O11 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O12 C12 H12A 109.5 . . ?
O12 C12 H12B 109.5 . . ?
O12 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O21 C21 H21A 109.5 . . ?
O21 C21 H21B 109.5 . . ?
O21 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O22 C22 H22A 109.5 . . ?
O22 C22 H22B 109.5 . . ?
O22 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O31 C31 H31A 109.5 . . ?
O31 C31 H31B 109.5 . . ?
O31 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O32 C32 H32A 109.5 . . ?
O32 C32 H32B 109.5 . . ?
O32 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O41 C41 H41A 109.5 . . ?
O41 C41 H41B 109.5 . . ?
O41 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O42 C42 H42A 109.5 . . ?
O42 C42 H42B 109.5 . . ?
O42 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 P1A Pt1 114.6(8) . . ?
O11A P1A Pt1 116.0(12) . . ?
O11A P1A N1 103.7(15) . . ?
O12A P1A Pt1 119.4(13) . . ?
O12A P1A N1 105.2(16) . . ?
O12A P1A O11A 95.2(8) . . ?
N2 P2A Pt1 122.5(10) . . ?
O21A P2A Pt1 104(2) . . ?
O21A P2A N2 102(3) . . ?
O22A P2A Pt1 105.8(19) . . ?
O22A P2A N2 119(2) . . ?
O22A P2A O21A 99.4(9) . . ?
N5 P3A Pt2 116.5(7) . . ?
O31A P3A Pt2 111.8(8) . . ?
O31A P3A N5 109.5(12) . . ?
O31A P3A O32A 94.7(6) . . ?
O32A P3A Pt2 112.5(8) . . ?
O32A P3A N5 109.8(10) . . ?
N4 P4A Pt2 121.5(7) . . ?
O41A P4A Pt2 111.6(10) . . ?
O41A P4A N4 102.2(12) . . ?
O41A P4A O42A 100.2(7) . . ?
O42A P4A Pt2 110.2(12) . . ?
O42A P4A N4 108.9(16) . . ?
C11A O11A P1A 119.3(12) . . ?
C12A O12A P1A 118.5(11) . . ?
C21A O21A P2A 120.0(13) . . ?
C22A O22A P2A 122.3(13) . . ?
C31A O31A P3A 119.1(10) . . ?
C32A O32A P3A 120.2(10) . . ?
C41A O41A P4A 123.5(11) . . ?
C42A O42A P4A 119.5(11) . . ?
O11A C11A H11D 109.5 . . ?
O11A C11A H11E 109.5 . . ?
O11A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
O12A C12A H12D 109.5 . . ?
O12A C12A H12E 109.5 . . ?
O12A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
O21A C21A H21D 109.5 . . ?
O21A C21A H21E 109.5 . . ?
O21A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
O22A C22A H22D 109.5 . . ?
O22A C22A H22E 109.5 . . ?
O22A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
O31A C31A H31D 109.5 . . ?
O31A C31A H31E 109.5 . . ?
O31A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
O32A C32A H32D 109.5 . . ?
O32A C32A H32E 109.5 . . ?
O32A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
O41A C41A H41D 109.5 . . ?
O41A C41A H41E 109.5 . . ?
O41A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
O42A C42A H42D 109.5 . . ?
O42A C42A H42E 109.5 . . ?
O42A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?

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
Pt1 P1 O11 C11 173(2) . . . . ?
Pt1 P1 O12 C12 -64(3) . . . . ?
Pt1 P2 O21 C21 -56(2) . . . . ?
Pt1 P2 O22 C22 69(2) . . . . ?
Pt1 P1A O11A C11A 68(3) . . . . ?
Pt1 P1A O12A C12A -55(4) . . . . ?
Pt1 P2A O21A C21A -56(7) . . . . ?
Pt1 P2A O22A C22A -125(5) . . . . ?
Pt2 P3 O31 C31 76(6) . . . . ?
Pt2 P3 O32 C32 178(6) . . . . ?
Pt2 P4 O41 C41 -68(5) . . . . ?
Pt2 P4 O42 C42 -39(4) . . . . ?
Pt2 P3A O31A C31A 58(2) . . . . ?
Pt2 P3A O32A C32A -77(2) . . . . ?
Pt2 P4A O41A C41A 90(2) . . . . ?
Pt2 P4A O42A C42A 56(3) . . . . ?
N1 C1 C2 C3 57(3) . . . . ?
N1 P1 O11 C11 38(3) . . . . ?
N1 P1 O12 C12 67(3) . . . . ?
N1 P1A O11A C11A -58(3) . . . . ?
N1 P1A O12A C12A 76(3) . . . . ?
N2 P2 O21 C21 77(2) . . . . ?
N2 P2 O22 C22 -57(2) . . . . ?
N2 P2A O21A C21A 72(7) . . . . ?
N2 P2A O22A C22A 92(5) . . . . ?
N3 C4 C5 C6 47(4) . . . . ?
N4 P4 O41 C41 64(5) . . . . ?
N4 P4 O42 C42 -162(4) . . . . ?
N4 P4A O41A C41A -139(2) . . . . ?
N4 P4A O42A C42A -79(3) . . . . ?
N5 C23 C24 C25 -55(3) . . . . ?
N5 P3 O31 C31 -55(7) . . . . ?
N5 P3 O32 C32 -46(6) . . . . ?
N5 P3A O31A C31A -72(2) . . . . ?
N5 P3A O32A C32A 54(2) . . . . ?
N6 C27 C28 C29 -60(3) . . . . ?
C1 N1 B1 O1 -60(2) . . . . ?
C1 N1 B1 N2 167.0(18) . . . . ?
C1 N1 B1 N3 55(2) . . . . ?
C1 N1 P1 Pt1 156.1(15) . . . . ?
C1 N1 P1 O11 -77(2) . . . . ?
C1 N1 P1 O12 31(2) . . . . ?
C1 N1 P1A Pt1 167.5(14) . . . . ?
C1 N1 P1A O11A -65.0(19) . . . . ?
C1 N1 P1A O12A 34.3(19) . . . . ?
C1 C2 C3 N3 -56(3) . . . . ?
C3 N3 C4 C5 -179(2) . . . . ?
C3 N3 B1 O1 57(2) . . . . ?
C3 N3 B1 N1 -55(2) . . . . ?
C3 N3 B1 N2 -177.6(18) . . . . ?
C4 N3 C3 C2 -174(2) . . . . ?
C4 N3 B1 O1 -68(2) . . . . ?
C4 N3 B1 N1 179.1(19) . . . . ?
C4 N3 B1 N2 57(2) . . . . ?
C4 C5 C6 N2 -47(4) . . . . ?
C6 N2 B1 O1 62(3) . . . . ?
C6 N2 B1 N1 -170(2) . . . . ?
C6 N2 B1 N3 -57(2) . . . . ?
C6 N2 P2 Pt1 -166.2(15) . . . . ?
C6 N2 P2 O21 61.3(19) . . . . ?
C6 N2 P2 O22 -40.2(19) . . . . ?
C6 N2 P2A Pt1 175.9(17) . . . . ?
C6 N2 P2A O21A 60(2) . . . . ?
C6 N2 P2A O22A -48(2) . . . . ?
C23 N5 B2 O2 56(2) . . . . ?
C23 N5 B2 N4 -171.3(19) . . . . ?
C23 N5 B2 N6 -58(2) . . . . ?
C23 N5 P3 Pt2 -154.6(19) . . . . ?
C23 N5 P3 O31 -31(3) . . . . ?
C23 N5 P3 O32 79(3) . . . . ?
C23 N5 P3A Pt2 -167.8(14) . . . . ?
C23 N5 P3A O31A -39.8(18) . . . . ?
C23 N5 P3A O32A 62.8(18) . . . . ?
C23 C24 C25 N6 55(3) . . . . ?
C25 N6 C27 C28 -173(2) . . . . ?
C25 N6 B2 O2 -60(2) . . . . ?
C25 N6 B2 N4 180(2) . . . . ?
C25 N6 B2 N5 58(2) . . . . ?
C27 N6 C25 C24 175(2) . . . . ?
C27 N6 B2 O2 67(2) . . . . ?
C27 N6 B2 N4 -53(2) . . . . ?
C27 N6 B2 N5 -175.2(18) . . . . ?
C27 C28 C29 N4 65(3) . . . . ?
C29 N4 B2 O2 -57(3) . . . . ?
C29 N4 B2 N5 171(2) . . . . ?
C29 N4 B2 N6 58(2) . . . . ?
C29 N4 P4 Pt2 160.9(17) . . . . ?
C29 N4 P4 O41 25(2) . . . . ?
C29 N4 P4 O42 -74(2) . . . . ?
C29 N4 P4A Pt2 172.9(16) . . . . ?
C29 N4 P4A O41A 48(2) . . . . ?
C29 N4 P4A O42A -57(2) . . . . ?
B1 N1 C1 C2 -62(3) . . . . ?
B1 N1 P1 Pt1 -27(2) . . . . ?
B1 N1 P1 O11 100(2) . . . . ?
B1 N1 P1 O12 -152.4(19) . . . . ?
B1 N1 P1A Pt1 -3(3) . . . . ?
B1 N1 P1A O11A 125(2) . . . . ?
B1 N1 P1A O12A -136(2) . . . . ?
B1 N2 C6 C5 53(3) . . . . ?
B1 N2 P2 Pt1 0(2) . . . . ?
B1 N2 P2 O21 -133(2) . . . . ?
B1 N2 P2 O22 126(2) . . . . ?
B1 N2 P2A Pt1 -38(3) . . . . ?
B1 N2 P2A O21A -154(2) . . . . ?
B1 N2 P2A O22A 98(2) . . . . ?
B1 N3 C3 C2 57(2) . . . . ?
B1 N3 C4 C5 -51(3) . . . . ?
B2 N4 C29 C28 -70(3) . . . . ?
B2 N4 P4 Pt2 -19(3) . . . . ?
B2 N4 P4 O41 -155(2) . . . . ?
B2 N4 P4 O42 106(2) . . . . ?
B2 N4 P4A Pt2 11(3) . . . . ?
B2 N4 P4A O41A -114(2) . . . . ?
B2 N4 P4A O42A 141(2) . . . . ?
B2 N5 C23 C24 58(3) . . . . ?
B2 N5 P3 Pt2 30(3) . . . . ?
B2 N5 P3 O31 154(2) . . . . ?
B2 N5 P3 O32 -96(2) . . . . ?
B2 N5 P3A Pt2 1(2) . . . . ?
B2 N5 P3A O31A 129(2) . . . . ?
B2 N5 P3A O32A -129(2) . . . . ?
B2 N6 C25 C24 -56(3) . . . . ?
B2 N6 C27 C28 58(3) . . . . ?
P1 N1 C1 C2 115(2) . . . . ?
P1 N1 B1 O1 123.5(19) . . . . ?
P1 N1 B1 N2 -10(3) . . . . ?
P1 N1 B1 N3 -121.7(18) . . . . ?
P2 N2 C6 C5 -138(3) . . . . ?
P2 N2 B1 O1 -103(2) . . . . ?
P2 N2 B1 N1 25(3) . . . . ?
P2 N2 B1 N3 138(2) . . . . ?
P3 N5 C23 C24 -118(2) . . . . ?
P3 N5 B2 O2 -129(2) . . . . ?
P3 N5 B2 N4 4(3) . . . . ?
P3 N5 B2 N6 117(2) . . . . ?
P4 N4 C29 C28 110(2) . . . . ?
P4 N4 B2 O2 123(2) . . . . ?
P4 N4 B2 N5 -9(3) . . . . ?
P4 N4 B2 N6 -122(2) . . . . ?
O11 P1 O12 C12 -174(2) . . . . ?
O12 P1 O11 C11 -73(3) . . . . ?
O21 P2 O22 C22 -173(2) . . . . ?
O22 P2 O21 C21 -175(2) . . . . ?
O31 P3 O32 C32 67(6) . . . . ?
O32 P3 O31 C31 179(6) . . . . ?
O41 P4 O42 C42 94(4) . . . . ?
O42 P4 O41 C41 162(4) . . . . ?
P1A N1 C1 C2 126(2) . . . . ?
P1A N1 B1 O1 110(2) . . . . ?
P1A N1 B1 N2 -23(3) . . . . ?
P1A N1 B1 N3 -135(2) . . . . ?
P2A N2 C6 C5 -158(3) . . . . ?
P2A N2 B1 O1 -83(2) . . . . ?
P2A N2 B1 N1 44(3) . . . . ?
P2A N2 B1 N3 157.6(17) . . . . ?
P3A N5 C23 C24 -131(2) . . . . ?
P3A N5 B2 O2 -113(2) . . . . ?
P3A N5 B2 N4 20(3) . . . . ?
P3A N5 B2 N6 133.4(19) . . . . ?
P4A N4 C29 C28 125(2) . . . . ?
P4A N4 B2 O2 105(2) . . . . ?
P4A N4 B2 N5 -27(3) . . . . ?
P4A N4 B2 N6 -140(2) . . . . ?
O11A P1A O12A C12A -178(3) . . . . ?
O12A P1A O11A C11A -166(3) . . . . ?
O21A P2A O22A C22A -17(6) . . . . ?
O22A P2A O21A C21A -165(6) . . . . ?
O31A P3A O32A C32A 167(2) . . . . ?
O32A P3A O31A C31A 175(2) . . . . ?
O41A P4A O42A C42A 174(3) . . . . ?
O42A P4A O41A C41A -27(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(3)
2 0.50(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dal2114p2_a
_database_code_depnum_ccdc_archive 'CCDC 2172271'
loop_
_audit_author_name
_audit_author_address
'Dale Swenson'
;The University of Iowa
United States of America
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-08-03 downloaded from the CCDC.
;
_audit_creation_date             2021-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H48 B2 Cl2 N6 O8 P4 Pt2, 2(C F3 O3 S)'
_chemical_formula_sum            'C22 H48 B2 Cl2 F6 N6 O14 P4 Pt2 S2'
_chemical_formula_weight         1405.36
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   25.9286(8)
_cell_length_b                   18.9042(4)
_cell_length_c                   18.5116(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9073.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.294
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.598
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0942 before and 0.0827 after correction.
The Ratio of minimum to maximum transmission is 0.8064.
The λ/2 correction factor is not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5440
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78652
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.155
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Nonius Kappa APEX II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7630
_reflns_number_total             7975
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.327
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 
;
 Flack x determined using 3391 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         7975
_refine_ls_number_restraints     807
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.104
_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)+(0.0203P)²+72.6144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          
;
Two of the three triflate anions as situated near 2-fold axes and 
are disordered by symmetry and assigned an occupacy of 0.5. 
The S111 - F118 triflate was modelled with two orientations 
(the second is S11' - F18') of 0.25 occupancy to better fit 
the large anisotropy in the displacement parameters. The two
orientations' conformations were restrained to be the same
and the anisotropic displacement parameters were restrained
with the rigid bond restraint and similarity restraint. Due
to close proximity (<0.15A) the displacement parameters of 
S111 were constrained to be the same as those of S11'.
The anisotropic displacement parameters of the S121 - F128
triflate anion were also restrained with the rigid bond and
similarity restraints. The S-O, S-C, C-F bonds and the O...O,
F...F, S...F and C...O non-bonding distances were restrtained
to be the same for all the triflate anions.

The B1 ligand showed disorder in the C(1,2,3,5,6) positions.
The N1-C1, C1-C2, C2-C3, C3-N3 and N1-C1', C1'-C2', C2'-C3',
C3'-N3 bonds, respectively, were restrained to be the same 
as were the N2-C6, C6-C5, C5-C4 and N2-C6', C6'-C5', C5'-C4
bonds. The relative occupancies were constrained to sum to 1.0.
The relative occupancies refined to 0.745(19):0.255(19) for
the major and minor (primed labels) disorder coformations.
The minor disorder atoms were assigned isotropic displacement
parameters equal to the U(iso, euiv) of the corresponding
atom of the major conformation.

Peaks in a difference density map calculated near the end
of refining were situated near a 2-fold axis and modelled 
as an acetonitrile solvent molecule of inclusion with partial
occupancy. The N-C bond was restrained to 1.10A, C-C bond to
1.45A and the the C...C non-bonding distance to 2.65A.
The same isotropic displacement parameter was used for all
three atoms and the occupancy was fixed at 0.3 as refining
both resulted in a high correlation parameter and a 
non-positive displacement parameter. The 0.3 occupancy
give a resomable displacement parameter.

We note that there is evidence of an unidentifiable twin
in the diffraction pattern that may be unfavorably
affecting the secondary weighting parameter.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S111-O112 \\sim S111-O113 \\sim S111-O114 \\sim S101_$1-O102_$1 \\sim
S101_$1-O103_$1 ~
 S101_$1-O104_$1 \\sim S121_$2-O122_$2 \\sim S121_$2-O123_$2 \\sim
S121_$2-O124_$2
 with sigma of 0.02
 C105-F106 \\sim C105-F107 \\sim C105-F108 \\sim C115_$3-F116_$3 \\sim
C115_$3-F117_$3 ~
 C115_$3-F118_$3 \\sim C125_$4-F126_$4 \\sim C125_$4-F127_$4 \\sim
C125_$4-F128_$4
 with sigma of 0.02
 S101-C105 \\sim S111_$3-C115_$3 \\sim S121_$4-C125_$4
 with sigma of 0.02
 O102-O103 \\sim O102-O104 \\sim O103-O104 \\sim O112_$3-O113_$3 \\sim
O112_$3-O114_$3 ~
 O113_$3-O114_$3 \\sim O122_$4-O123_$4 \\sim O122_$4-O124_$4 \\sim
O123_$4-O124_$4
 with sigma of 0.02
 F106-F107 \\sim F106-F108 \\sim F107-F108 \\sim F116_$3-F117_$3 \\sim
F116_$3-F118_$3 ~
 F117_$3-F118_$3 \\sim F126_$4-F127_$4 \\sim F126_$4-F128_$4 \\sim
F127_$4-F128_$4
 with sigma of 0.02
 S101-F106 \\sim S101-F107 \\sim S101-F108 \\sim S111_$3-F116_$3 \\sim
S111_$3-F117_$3 ~
 S111_$3-F118_$3 \\sim S121_$4-F126_$4 \\sim S121_$4-F127_$4 \\sim
S121_$4-F128_$4
 with sigma of 0.02
 C105-O102 \\sim C105-O103 \\sim C105-O104 \\sim C115_$3-O112_$3 \\sim
C115_$3-O113_$3 ~
 C115_$3-O114_$3 \\sim C125_$4-O122_$4 \\sim C125_$4-O123_$4 \\sim
C125_$4-O124_$4
 with sigma of 0.02
 N1-C1 \\sim N1-C1'
 with sigma of 0.02
 C4-C3 \\sim C4-C3'
 with sigma of 0.02
 N3-C3 \\sim N3-C3'
 with sigma of 0.02
 C2-C3 \\sim C2'-C3'
 with sigma of 0.02
 C4-C5 \\sim C4-C5'
 with sigma of 0.02
 N2-C6 \\sim N2-C6'
 with sigma of 0.02
 C1-C2 \\sim C1'-C2'
 with sigma of 0.02
 C5-C6 \\sim C5'-C6'
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S111 \\sim O112 \\sim O113 \\sim O114 \\sim C115 \\sim F116 \\sim F117 \\sim
F118 \\sim S11' \\sim O12' \\sim O13' \\sim O14' \\sim C15' \\sim F16' \\sim
F17' \\sim F18' \\sim S121 \\sim O122 \\sim O123 \\sim O124 \\sim C125 \\sim
F126 \\sim F127 \\sim F128: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C3) = Uanis(C3')
Uanis(S111) = Uanis(S11')
Uanis(C1) = Uanis(C1')
Uanis(C2) = Uanis(C2')
Uanis(C5) = Uanis(C5')
Uanis(C6) = Uanis(C6')
4. Rigid body (RIGU) restrains
 S111, O112, O113, O114, C115, F116, F117, F118, S11', O12', O13', O14', C15',
 F16', F17', F18', S121, O122, O123, O124, C125, F126, F127, F128
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{S111, O112, O113, O114, C115, F116, F117, F118} sigma for 1-2: 0.005, 1-3:
0.005
as
{S11', O12', O13', O14', C15', F16', F17', F18'}
6. Others
 Sof(C1')=Sof(H1'A)=Sof(H1'B)=Sof(C2')=Sof(H2'A)=Sof(H2'B)=Sof(C3')=Sof(H3'A)=
 Sof(H3'B)=Sof(H4BC)=Sof(H4BD)=Sof(C5')=Sof(H5'A)=Sof(H5'B)=Sof(C6')=Sof(H6'A)=
 Sof(H6'B)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(H4AA)=Sof(H4AB)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=FVAR(1)
 Fixed Sof: S111(0.25) O112(0.25) O113(0.25) O114(0.25) C115(0.25) F116(0.25)
 F117(0.25) F118(0.25) S11'(0.25) O12'(0.25) O13'(0.25) O14'(0.25) C15'(0.25)
 F16'(0.25) F17'(0.25) F18'(0.25) S121(0.5) O122(0.5) O123(0.5) O124(0.5)
 C125(0.5) F126(0.5) F127(0.5) F128(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C1'(H1'A,H1'B), C2(H2A,H2B), C2'(H2'A,H2'B), C3(H3A,H3B),
 C3'(H3'A,H3'B), C4(H4AA,H4AB), C4(H4BC,H4BD), C5(H5A,H5B), C5'(H5'A,H5'B),
 C6(H6A,H6B), C6'(H6'A,H6'B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
7.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.71957(2) 0.20444(2) 0.39209(5) 0.01858(11) Uani 1 1 d . . . . .
Pt2 Pt 0.62429(2) 0.25991(2) 0.50157(5) 0.01935(11) Uani 1 1 d . . . . .
Cl2 Cl 0.71517(10) 0.28272(17) 0.49465(19) 0.0297(7) Uani 1 1 d . . . . .
Cl1 Cl 0.63322(12) 0.24708(17) 0.37296(18) 0.0278(7) Uani 1 1 d . . . . .
P3 P 0.62706(11) 0.27306(17) 0.61906(18) 0.0198(7) Uani 1 1 d . . . . .
P4 P 0.54148(11) 0.23721(17) 0.4943(2) 0.0252(7) Uani 1 1 d . . . . .
P2 P 0.80084(11) 0.17790(17) 0.41212(15) 0.0200(6) Uani 1 1 d . . . . .
P1 P 0.71822(12) 0.13883(17) 0.29392(17) 0.0224(7) Uani 1 1 d . . . . .
O4 O 0.8153(3) 0.1856(4) 0.4943(5) 0.0238(17) Uani 1 1 d . . . . .
O5 O 0.6648(3) 0.2178(4) 0.6557(5) 0.0264(19) Uani 1 1 d . . . . .
O6 O 0.6587(3) 0.3409(4) 0.6403(4) 0.0239(18) Uani 1 1 d . . . . .
O2 O 0.7371(3) 0.1794(4) 0.2249(4) 0.0268(19) Uani 1 1 d . . . . .
O3 O 0.8383(3) 0.2341(4) 0.3764(4) 0.026(2) Uani 1 1 d . . . . .
O1 O 0.6616(3) 0.1193(4) 0.2706(5) 0.030(2) Uani 1 1 d . . . . .
O7 O 0.5141(3) 0.2854(5) 0.4359(5) 0.031(2) Uani 1 1 d . . . . .
O8 O 0.5309(3) 0.1645(5) 0.4557(5) 0.040(2) Uani 1 1 d . . . . .
B1 B 0.7960(5) 0.0485(7) 0.3399(7) 0.020(3) Uani 1 1 d . . . . .
N1 N 0.7514(4) 0.0655(5) 0.2951(6) 0.028(2) Uani 1 1 d D . . . .
N2 N 0.8213(4) 0.1016(5) 0.3832(7) 0.030(2) Uani 1 1 d D . . . .
N3 N 0.8176(4) -0.0193(5) 0.3349(6) 0.031(3) Uani 1 1 d D . . . .
C1 C 0.7422(8) 0.0167(10) 0.2307(9) 0.036(5) Uani 0.743(17) 1 d D . P A 1
H1A H 0.770109 0.022114 0.194614 0.043 Uiso 0.743(17) 1 calc R . P A 1
H1B H 0.708857 0.027760 0.207296 0.043 Uiso 0.743(17) 1 calc R . P A 1
C1' C 0.7259(18) 0.001(3) 0.259(3) 0.036(5) Uani 0.257(17) 1 d D . P A 2
H1'A H 0.706131 -0.026362 0.295330 0.043 Uiso 0.257(17) 1 calc R . P A 2
H1'B H 0.702078 0.016573 0.220587 0.043 Uiso 0.257(17) 1 calc R . P A 2
C2 C 0.7418(8) -0.0591(8) 0.2615(11) 0.035(5) Uani 0.743(17) 1 d D . P A 1
H2A H 0.731929 -0.093172 0.223292 0.042 Uiso 0.743(17) 1 calc R . P A 1
H2B H 0.716362 -0.062645 0.301262 0.042 Uiso 0.743(17) 1 calc R . P A 1
C2' C 0.769(2) -0.044(3) 0.227(3) 0.035(5) Uani 0.257(17) 1 d D . P A 2
H2'A H 0.794631 -0.014663 0.200938 0.042 Uiso 0.257(17) 1 calc R . P A 2
H2'B H 0.755602 -0.080805 0.194506 0.042 Uiso 0.257(17) 1 calc R . P A 2
C3 C 0.7977(16) -0.0765(11) 0.291(3) 0.048(6) Uani 0.743(17) 1 d D . P A 1
H3A H 0.796542 -0.120583 0.319335 0.057 Uiso 0.743(17) 1 calc R . P A 1
H3B H 0.821117 -0.084399 0.249073 0.057 Uiso 0.743(17) 1 calc R . P A 1
C3' C 0.795(4) -0.079(2) 0.297(7) 0.048(6) Uani 0.257(17) 1 d D . P A 2
H3'A H 0.768309 -0.102369 0.326815 0.057 Uiso 0.257(17) 1 calc R . P A 2
H3'B H 0.821316 -0.113746 0.282892 0.057 Uiso 0.257(17) 1 calc R . P A 2
C4 C 0.8632(5) -0.0416(7) 0.3735(9) 0.043(4) Uani 1 1 d D . . . .
H4AA H 0.891772 -0.048939 0.338805 0.052 Uiso 0.743(17) 1 calc R . P A 1
H4AB H 0.856305 -0.087292 0.397839 0.052 Uiso 0.743(17) 1 calc R . P A 1
H4BC H 0.882826 -0.075359 0.343206 0.052 Uiso 0.257(17) 1 calc R . P A 2
H4BD H 0.852751 -0.066611 0.418179 0.052 Uiso 0.257(17) 1 calc R . P A 2
C5 C 0.8798(9) 0.0144(10) 0.4310(13) 0.053(7) Uani 0.743(17) 1 d D . P A 1
H5A H 0.856479 0.011324 0.473254 0.064 Uiso 0.743(17) 1 calc R . P A 1
H5B H 0.915226 0.003687 0.447774 0.064 Uiso 0.743(17) 1 calc R . P A 1
C5' C 0.8988(17) 0.022(2) 0.394(5) 0.053(7) Uani 0.257(17) 1 d D . P A 2
H5'A H 0.927781 0.006199 0.424784 0.064 Uiso 0.257(17) 1 calc R . P A 2
H5'B H 0.912646 0.045133 0.350143 0.064 Uiso 0.257(17) 1 calc R . P A 2
C6 C 0.8784(6) 0.0856(9) 0.4022(14) 0.040(6) Uani 0.743(17) 1 d D . P A 1
H6A H 0.900237 0.089058 0.358536 0.048 Uiso 0.743(17) 1 calc R . P A 1
H6B H 0.891186 0.119772 0.438529 0.048 Uiso 0.743(17) 1 calc R . P A 1
C6' C 0.8636(18) 0.068(3) 0.433(3) 0.040(6) Uani 0.257(17) 1 d D . P A 2
H6'A H 0.883706 0.106498 0.456074 0.048 Uiso 0.257(17) 1 calc R . P A 2
H6'B H 0.846537 0.040745 0.471915 0.048 Uiso 0.257(17) 1 calc R . P A 2
C7 C 0.6296(5) 0.0750(8) 0.3176(9) 0.047(4) Uani 1 1 d . . . . .
H7A H 0.594887 0.095191 0.320786 0.071 Uiso 1 1 calc GR . . . .
H7B H 0.645002 0.073102 0.365928 0.071 Uiso 1 1 calc GR . . . .
H7C H 0.627617 0.027122 0.297547 0.071 Uiso 1 1 calc GR . . . .
C8 C 0.7224(6) 0.2515(7) 0.2106(8) 0.034(3) Uani 1 1 d . . . . .
H8A H 0.734033 0.265006 0.162111 0.051 Uiso 1 1 calc GR . . . .
H8B H 0.738340 0.282746 0.246427 0.051 Uiso 1 1 calc GR . . . .
H8C H 0.684782 0.255864 0.213372 0.051 Uiso 1 1 calc GR . . . .
C9 C 0.8349(4) 0.3080(6) 0.3971(10) 0.033(3) Uani 1 1 d . . . . .
H9A H 0.863841 0.334204 0.376189 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.836014 0.311876 0.449909 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.802333 0.327880 0.379333 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.7925(5) 0.1414(8) 0.5487(8) 0.040(3) Uani 1 1 d . . . . .
H10A H 0.817939 0.131626 0.586546 0.060 Uiso 1 1 calc GR . . . .
H10B H 0.781204 0.096814 0.526861 0.060 Uiso 1 1 calc GR . . . .
H10C H 0.762696 0.165690 0.569923 0.060 Uiso 1 1 calc GR . . . .
B11 B 0.5206(5) 0.2579(7) 0.6419(7) 0.021(3) Uani 1 1 d . . . . .
N11 N 0.5066(4) 0.2376(6) 0.5673(6) 0.028(2) Uani 1 1 d . . . . .
N12 N 0.5733(4) 0.2737(5) 0.6643(5) 0.023(2) Uani 1 1 d . . . . .
N13 N 0.4818(4) 0.2586(6) 0.6943(6) 0.029(3) Uani 1 1 d . . . . .
C11 C 0.4517(5) 0.2152(9) 0.5571(9) 0.048(4) Uani 1 1 d . . . . .
H11A H 0.447322 0.165850 0.573756 0.057 Uiso 1 1 calc R . . . .
H11B H 0.442786 0.217109 0.505082 0.057 Uiso 1 1 calc R . . . .
C12 C 0.4161(5) 0.2627(8) 0.5986(8) 0.040(4) Uani 1 1 d . . . . .
H12A H 0.421962 0.312521 0.584386 0.048 Uiso 1 1 calc R . . . .
H12B H 0.379849 0.250391 0.587703 0.048 Uiso 1 1 calc R . . . .
C13 C 0.4263(5) 0.2537(8) 0.6776(8) 0.038(3) Uani 1 1 d . . . . .
H13A H 0.407511 0.290724 0.704751 0.045 Uiso 1 1 calc R . . . .
H13B H 0.413146 0.207103 0.693464 0.045 Uiso 1 1 calc R . . . .
C14 C 0.4909(6) 0.2620(10) 0.7719(8) 0.054(5) Uani 1 1 d . . . . .
H14A H 0.469830 0.225497 0.796344 0.065 Uiso 1 1 calc R . . . .
H14B H 0.479864 0.308839 0.790182 0.065 Uiso 1 1 calc R . . . .
C15 C 0.5461(5) 0.2508(9) 0.7901(8) 0.044(4) Uani 1 1 d . . . . .
H15A H 0.554805 0.200160 0.784129 0.053 Uiso 1 1 calc R . . . .
H15B H 0.552076 0.263736 0.841237 0.053 Uiso 1 1 calc R . . . .
C16 C 0.5811(5) 0.2956(9) 0.7414(7) 0.041(4) Uani 1 1 d . . . . .
H16A H 0.572655 0.346370 0.747100 0.049 Uiso 1 1 calc R . . . .
H16B H 0.617660 0.288646 0.755266 0.049 Uiso 1 1 calc R . . . .
C17 C 0.6520(5) 0.1441(7) 0.6547(8) 0.038(3) Uani 1 1 d . . . . .
H17A H 0.679267 0.117106 0.678875 0.058 Uiso 1 1 calc GR . . . .
H17B H 0.648779 0.128014 0.604538 0.058 Uiso 1 1 calc GR . . . .
H17C H 0.619218 0.136645 0.679914 0.058 Uiso 1 1 calc GR . . . .
C18 C 0.6442(5) 0.4100(6) 0.6109(9) 0.038(3) Uani 1 1 d . . . . .
H18A H 0.673620 0.430541 0.585235 0.057 Uiso 1 1 calc GR . . . .
H18B H 0.633905 0.441423 0.650470 0.057 Uiso 1 1 calc GR . . . .
H18C H 0.615224 0.404244 0.577344 0.057 Uiso 1 1 calc GR . . . .
C19 C 0.5153(6) 0.3608(8) 0.4425(9) 0.053(5) Uani 1 1 d . . . . .
H19A H 0.526956 0.381622 0.396896 0.080 Uiso 1 1 calc GR . . . .
H19B H 0.539173 0.374108 0.481288 0.080 Uiso 1 1 calc GR . . . .
H19C H 0.480684 0.378239 0.454004 0.080 Uiso 1 1 calc GR . . . .
C20 C 0.5482(6) 0.0996(7) 0.4914(12) 0.061(5) Uani 1 1 d . . . . .
H20A H 0.537010 0.058448 0.463198 0.091 Uiso 1 1 calc GR . . . .
H20B H 0.533336 0.097070 0.539955 0.091 Uiso 1 1 calc GR . . . .
H20C H 0.585946 0.099704 0.494828 0.091 Uiso 1 1 calc GR . . . .
S101 S 0.69935(14) -0.00878(17) 0.4981(2) 0.0409(8) Uani 1 1 d D . . . .
O102 O 0.6981(6) -0.0487(6) 0.4346(6) 0.082(5) Uani 1 1 d D . . . .
O103 O 0.7439(4) -0.0174(6) 0.5426(8) 0.073(4) Uani 1 1 d D . . . .
O104 O 0.6811(4) 0.0625(4) 0.4911(6) 0.044(2) Uani 1 1 d D . . . .
C105 C 0.6500(6) -0.0503(7) 0.5525(8) 0.058(5) Uani 1 1 d D . . . .
F106 F 0.6617(4) -0.1169(4) 0.5699(6) 0.074(3) Uani 1 1 d D . . . .
F107 F 0.6429(5) -0.0163(6) 0.6143(6) 0.099(4) Uani 1 1 d D . . . .
F108 F 0.6049(4) -0.0518(6) 0.5183(8) 0.108(5) Uani 1 1 d D . . . .
S111 S 0.5188(9) 0.0363(10) 0.1139(12) 0.050(2) Uani 0.25 1 d D U P B -1
O112 O 0.5334(14) 0.0112(19) 0.0462(15) 0.062(8) Uani 0.25 1 d D U P B -1
O113 O 0.4837(15) 0.0953(13) 0.115(2) 0.040(8) Uani 0.25 1 d D U P B -1
O114 O 0.5591(13) 0.042(2) 0.1656(19) 0.059(9) Uani 0.25 1 d D U P B -1
C115 C 0.4784(11) -0.0313(14) 0.1512(16) 0.070(7) Uani 0.25 1 d D U P B -1
F116 F 0.4437(13) -0.053(2) 0.103(2) 0.097(11) Uani 0.25 1 d D U P B -1
F117 F 0.4528(14) -0.0043(18) 0.2081(19) 0.087(9) Uani 0.25 1 d D U P B -1
F118 F 0.5037(13) -0.0859(14) 0.176(2) 0.086(9) Uani 0.25 1 d D U P B -1
S11' S 0.5210(9) 0.0319(10) 0.1170(11) 0.050(2) Uani 0.25 1 d D U P B -1
O12' O 0.5238(15) -0.0266(17) 0.0719(18) 0.060(8) Uani 0.25 1 d D U P B -1
O13' O 0.4871(14) 0.0884(14) 0.0943(18) 0.042(8) Uani 0.25 1 d D U P B -1
O14' O 0.5691(11) 0.057(2) 0.144(2) 0.052(9) Uani 0.25 1 d D U P B -1
C15' C 0.4884(12) 0.0035(15) 0.1971(16) 0.073(7) Uani 0.25 1 d D U P B -1
F16' F 0.4498(14) -0.040(2) 0.183(2) 0.089(8) Uani 0.25 1 d D U P B -1
F17' F 0.4680(18) 0.0614(18) 0.2293(19) 0.112(13) Uani 0.25 1 d D U P B -1
F18' F 0.5186(16) -0.024(2) 0.2461(17) 0.100(12) Uani 0.25 1 d D U P B -1
S121 S 0.5025(5) 0.0491(7) 0.7374(6) 0.071(3) Uani 0.5 1 d D U P C -2
O122 O 0.5438(14) 0.0804(18) 0.699(2) 0.18(2) Uani 0.5 1 d D U P C -2
O123 O 0.5101(12) 0.0375(16) 0.8117(10) 0.126(13) Uani 0.5 1 d D U P C -2
O124 O 0.4524(10) 0.0670(18) 0.715(2) 0.116(18) Uani 0.5 1 d D U P C -2
C125 C 0.5066(10) -0.0418(14) 0.7034(13) 0.072(8) Uani 0.5 1 d D U P C -2
F126 F 0.5040(13) -0.0399(15) 0.6327(11) 0.143(12) Uani 0.5 1 d D U P C -2
F127 F 0.4681(12) -0.0785(14) 0.730(2) 0.162(16) Uani 0.5 1 d D U P C -2
F128 F 0.5502(11) -0.0707(15) 0.7230(18) 0.118(15) Uani 0.5 1 d D U P C -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl2 2.410(3) . ?
Pt1 Cl1 2.406(3) . ?
Pt1 P2 2.198(3) . ?
Pt1 P1 2.201(3) . ?
Pt2 Cl2 2.399(3) . ?
Pt2 Cl1 2.404(3) . ?
Pt2 P3 2.190(3) . ?
Pt2 P4 2.194(3) . ?
P3 O5 1.583(9) . ?
P3 O6 1.572(8) . ?
P3 N12 1.626(9) . ?
P4 O7 1.582(10) . ?
P4 O8 1.574(9) . ?
P4 N11 1.626(11) . ?
P2 O4 1.574(9) . ?
P2 O3 1.585(8) . ?
P2 N2 1.629(10) . ?
P1 O2 1.568(9) . ?
P1 O1 1.575(9) . ?
P1 N1 1.631(10) . ?
O4 C10 1.436(15) . ?
O5 C17 1.434(15) . ?
O6 C18 1.464(15) . ?
O2 C8 1.441(15) . ?
O3 C9 1.452(15) . ?
O1 C7 1.464(16) . ?
O7 C19 1.431(18) . ?
O8 C20 1.465(19) . ?
B1 N1 1.457(17) . ?
B1 N2 1.442(17) . ?
B1 N3 1.403(17) . ?
N1 C1 1.526(17) . ?
N1 C1' 1.54(3) . ?
N2 C6 1.551(17) . ?
N2 C6' 1.57(3) . ?
N3 C3 1.45(2) . ?
N3 C3' 1.46(3) . ?
N3 C4 1.444(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.54(2) . ?
C1' H1'A 0.9900 . ?
C1' H1'B 0.9900 . ?
C1' C2' 1.53(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.58(3) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C2' C3' 1.58(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C4 H4AA 0.9900 . ?
C4 H4AB 0.9900 . ?
C4 H4BC 0.9900 . ?
C4 H4BD 0.9900 . ?
C4 C5 1.56(2) . ?
C4 C5' 1.56(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.45(3) . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C5' C6' 1.46(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
B11 N11 1.479(16) . ?
B11 N12 1.460(16) . ?
B11 N13 1.399(17) . ?
N11 C11 1.497(16) . ?
N12 C16 1.498(16) . ?
N13 C13 1.473(15) . ?
N13 C14 1.457(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.497(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.50(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.48(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.536(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
S101 O102 1.398(10) . ?
S101 O103 1.427(10) . ?
S101 O104 1.433(8) . ?
S101 C105 1.807(15) . ?
C105 F106 1.335(14) . ?
C105 F107 1.325(15) . ?
C105 F108 1.331(15) . ?
S111 O112 1.394(16) . ?
S111 O113 1.441(15) . ?
S111 O114 1.420(16) . ?
S111 C115 1.79(2) . ?
S111 O12' 1.43(4) . ?
S111 O13' 1.33(4) . ?
S111 O14' 1.47(5) . ?
S111 C15' 1.84(4) . ?
O112 S11' 1.41(4) . ?
O112 O12' 0.89(4) . ?
O113 S11' 1.54(4) . ?
O114 S11' 1.35(5) . ?
O114 O14' 0.56(4) . ?
C115 F116 1.33(2) . ?
C115 F117 1.34(2) . ?
C115 F118 1.309(19) . ?
C115 S11' 1.75(4) . ?
C115 O12' 1.89(4) . ?
C115 C15' 1.11(4) . ?
C115 F16' 0.96(4) . ?
F116 F16' 1.50(5) . ?
F117 C15' 0.96(5) . ?
F117 F16' 0.83(5) . ?
F117 F17' 1.36(5) . ?
F118 C15' 1.78(4) . ?
F118 F16' 1.64(6) . ?
S11' O12' 1.388(17) . ?
S11' O13' 1.445(15) . ?
S11' O14' 1.426(16) . ?
S11' C15' 1.79(2) . ?
C15' F16' 1.33(2) . ?
C15' F17' 1.35(2) . ?
C15' F18' 1.31(2) . ?
S121 O122 1.410(17) . ?
S121 O123 1.407(18) . ?
S121 O124 1.406(18) . ?
S121 C125 1.83(2) . ?
C125 F126 1.312(19) . ?
C125 F127 1.315(19) . ?
C125 F128 1.308(19) . ?

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
Cl1 Pt1 Cl2 82.31(10) . . ?
P2 Pt1 Cl2 93.02(10) . . ?
P2 Pt1 Cl1 173.55(12) . . ?
P2 Pt1 P1 91.48(11) . . ?
P1 Pt1 Cl2 174.88(11) . . ?
P1 Pt1 Cl1 93.01(11) . . ?
Cl2 Pt2 Cl1 82.57(10) . . ?
P3 Pt2 Cl2 90.02(11) . . ?
P3 Pt2 Cl1 172.56(10) . . ?
P3 Pt2 P4 96.61(12) . . ?
P4 Pt2 Cl2 173.36(13) . . ?
P4 Pt2 Cl1 90.79(12) . . ?
Pt2 Cl2 Pt1 88.75(10) . . ?
Pt2 Cl1 Pt1 88.72(10) . . ?
O5 P3 Pt2 111.8(3) . . ?
O5 P3 N12 108.3(5) . . ?
O6 P3 Pt2 111.0(3) . . ?
O6 P3 O5 96.3(4) . . ?
O6 P3 N12 108.2(5) . . ?
N12 P3 Pt2 119.0(4) . . ?
O7 P4 Pt2 111.6(4) . . ?
O7 P4 N11 108.4(5) . . ?
O8 P4 Pt2 111.7(4) . . ?
O8 P4 O7 96.5(6) . . ?
O8 P4 N11 106.5(6) . . ?
N11 P4 Pt2 119.5(4) . . ?
O4 P2 Pt1 111.7(3) . . ?
O4 P2 O3 101.3(4) . . ?
O4 P2 N2 108.8(5) . . ?
O3 P2 Pt1 111.4(3) . . ?
O3 P2 N2 104.9(5) . . ?
N2 P2 Pt1 117.3(4) . . ?
O2 P1 Pt1 113.1(3) . . ?
O2 P1 O1 100.6(5) . . ?
O2 P1 N1 105.2(5) . . ?
O1 P1 Pt1 111.9(4) . . ?
O1 P1 N1 107.2(5) . . ?
N1 P1 Pt1 117.3(4) . . ?
C10 O4 P2 121.8(8) . . ?
C17 O5 P3 119.6(8) . . ?
C18 O6 P3 120.1(8) . . ?
C8 O2 P1 122.0(8) . . ?
C9 O3 P2 119.8(8) . . ?
C7 O1 P1 120.0(8) . . ?
C19 O7 P4 120.3(9) . . ?
C20 O8 P4 118.2(10) . . ?
N2 B1 N1 121.6(11) . . ?
N3 B1 N1 118.8(11) . . ?
N3 B1 N2 119.3(11) . . ?
B1 N1 P1 127.8(8) . . ?
B1 N1 C1 115.7(11) . . ?
B1 N1 C1' 114(3) . . ?
C1 N1 P1 114.9(10) . . ?
C1' N1 P1 116(2) . . ?
B1 N2 P2 130.6(8) . . ?
B1 N2 C6 115.2(11) . . ?
B1 N2 C6' 111(3) . . ?
C6 N2 P2 114.1(9) . . ?
C6' N2 P2 113(2) . . ?
B1 N3 C3 125.0(13) . . ?
B1 N3 C3' 125(3) . . ?
B1 N3 C4 124.3(11) . . ?
C4 N3 C3 110.7(12) . . ?
C4 N3 C3' 110(2) . . ?
N1 C1 H1A 110.5 . . ?
N1 C1 H1B 110.5 . . ?
N1 C1 C2 105.9(13) . . ?
H1A C1 H1B 108.7 . . ?
C2 C1 H1A 110.5 . . ?
C2 C1 H1B 110.5 . . ?
N1 C1' H1'A 110.3 . . ?
N1 C1' H1'B 110.3 . . ?
H1'A C1' H1'B 108.6 . . ?
C2' C1' N1 107(3) . . ?
C2' C1' H1'A 110.3 . . ?
C2' C1' H1'B 110.3 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
C1 C2 C3 108(2) . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
C1' C2' H2'A 111.2 . . ?
C1' C2' H2'B 111.2 . . ?
C1' C2' C3' 103(6) . . ?
H2'A C2' H2'B 109.1 . . ?
C3' C2' H2'A 111.2 . . ?
C3' C2' H2'B 111.2 . . ?
N3 C3 C2 111(2) . . ?
N3 C3 H3A 109.4 . . ?
N3 C3 H3B 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N3 C3' C2' 104(4) . . ?
N3 C3' H3'A 110.9 . . ?
N3 C3' H3'B 110.9 . . ?
C2' C3' H3'A 110.9 . . ?
C2' C3' H3'B 110.9 . . ?
H3'A C3' H3'B 108.9 . . ?
N3 C4 H4AA 109.4 . . ?
N3 C4 H4AB 109.4 . . ?
N3 C4 H4BC 109.1 . . ?
N3 C4 H4BD 109.1 . . ?
N3 C4 C5 111.4(13) . . ?
N3 C4 C5' 112(3) . . ?
H4AA C4 H4AB 108.0 . . ?
H4BC C4 H4BD 107.9 . . ?
C5 C4 H4AA 109.4 . . ?
C5 C4 H4AB 109.4 . . ?
C5' C4 H4BC 109.1 . . ?
C5' C4 H4BD 109.1 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 111.8(18) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C4 C5' H5'A 111.3 . . ?
C4 C5' H5'B 111.3 . . ?
H5'A C5' H5'B 109.2 . . ?
C6' C5' C4 102(4) . . ?
C6' C5' H5'A 111.3 . . ?
C6' C5' H5'B 111.3 . . ?
N2 C6 H6A 110.4 . . ?
N2 C6 H6B 110.4 . . ?
C5 C6 N2 106.8(15) . . ?
C5 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
N2 C6' H6'A 109.0 . . ?
N2 C6' H6'B 109.0 . . ?
C5' C6' N2 113(4) . . ?
C5' C6' H6'A 109.0 . . ?
C5' C6' H6'B 109.0 . . ?
H6'A C6' H6'B 107.8 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 H10A 109.5 . . ?
O4 C10 H10B 109.5 . . ?
O4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N12 B11 N11 123.3(11) . . ?
N13 B11 N11 118.2(11) . . ?
N13 B11 N12 118.4(11) . . ?
B11 N11 P4 129.8(9) . . ?
B11 N11 C11 115.2(11) . . ?
C11 N11 P4 115.0(9) . . ?
B11 N12 P3 130.8(8) . . ?
B11 N12 C16 117.0(9) . . ?
C16 N12 P3 112.1(8) . . ?
B11 N13 C13 123.8(11) . . ?
B11 N13 C14 124.5(11) . . ?
C14 N13 C13 111.7(11) . . ?
N11 C11 H11A 109.5 . . ?
N11 C11 H11B 109.5 . . ?
N11 C11 C12 110.6(11) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 C11 109.0(12) . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
N13 C13 C12 111.8(11) . . ?
N13 C13 H13A 109.3 . . ?
N13 C13 H13B 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
N13 C14 H14A 109.2 . . ?
N13 C14 H14B 109.2 . . ?
N13 C14 C15 112.0(11) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 C16 111.0(14) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
N12 C16 C15 109.1(11) . . ?
N12 C16 H16A 109.9 . . ?
N12 C16 H16B 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C19 H19A 109.5 . . ?
O7 C19 H19B 109.5 . . ?
O7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O8 C20 H20A 109.5 . . ?
O8 C20 H20B 109.5 . . ?
O8 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O102 S101 O103 116.3(8) . . ?
O102 S101 O104 115.1(7) . . ?
O102 S101 C105 102.6(7) . . ?
O103 S101 O104 115.2(6) . . ?
O103 S101 C105 101.6(7) . . ?
O104 S101 C105 103.0(6) . . ?
F106 C105 S101 112.5(10) . . ?
F107 C105 S101 111.7(10) . . ?
F107 C105 F106 106.4(12) . . ?
F107 C105 F108 107.4(13) . . ?
F108 C105 S101 111.5(10) . . ?
F108 C105 F106 107.1(11) . . ?
O112 S111 O113 116.4(14) . . ?
O112 S111 O114 115.7(13) . . ?
O112 S111 C115 105.2(13) . . ?
O112 S111 O12' 36.9(16) . . ?
O112 S111 O14' 101(3) . . ?
O112 S111 C15' 139.1(17) . . ?
O113 S111 C115 100.2(10) . . ?
O113 S111 O14' 111(3) . . ?
O113 S111 C15' 88.9(16) . . ?
O114 S111 O113 113.5(13) . . ?
O114 S111 C115 103.1(13) . . ?
O114 S111 O12' 112(3) . . ?
O114 S111 O14' 22.1(19) . . ?
O114 S111 C15' 77.1(18) . . ?
C115 S111 C15' 35.4(11) . . ?
O12' S111 O113 135(3) . . ?
O12' S111 C115 70.7(19) . . ?
O12' S111 O14' 110(3) . . ?
O12' S111 C15' 102(2) . . ?
O13' S111 O112 100(3) . . ?
O13' S111 O113 16(2) . . ?
O13' S111 O114 125(3) . . ?
O13' S111 C115 106(3) . . ?
O13' S111 O12' 121(3) . . ?
O13' S111 O14' 117(3) . . ?
O13' S111 C15' 102(2) . . ?
O14' S111 C115 124(2) . . ?
O14' S111 C15' 99(3) . . ?
S111 O112 S11' 4.7(16) . . ?
O12' O112 S111 74(2) . . ?
O12' O112 S11' 70(2) . . ?
S111 O113 S11' 2.2(13) . . ?
S11' O114 S111 3.8(14) . . ?
O14' O114 S111 84(5) . . ?
O14' O114 S11' 86(5) . . ?
S111 C115 O12' 45.6(14) . . ?
F116 C115 S111 111.0(17) . . ?
F116 C115 F117 107.9(19) . . ?
F116 C115 S11' 113(2) . . ?
F116 C115 O12' 85(2) . . ?
F117 C115 S111 108.6(16) . . ?
F117 C115 S11' 110(2) . . ?
F117 C115 O12' 154(2) . . ?
F118 C115 S111 113.9(17) . . ?
F118 C115 F116 109.6(19) . . ?
F118 C115 F117 105.6(18) . . ?
F118 C115 S11' 111(2) . . ?
F118 C115 O12' 90(2) . . ?
S11' C115 S111 3.4(14) . . ?
S11' C115 O12' 44.7(10) . . ?
C15' C115 S111 74.5(16) . . ?
C15' C115 F116 149(2) . . ?
C15' C115 F117 45(2) . . ?
C15' C115 F118 94(3) . . ?
C15' C115 S11' 73.8(16) . . ?
C15' C115 O12' 115(2) . . ?
F16' C115 S111 145(3) . . ?
F16' C115 F116 80(3) . . ?
F16' C115 F117 38(3) . . ?
F16' C115 F118 92(4) . . ?
F16' C115 S11' 146(4) . . ?
F16' C115 O12' 165(4) . . ?
F16' C115 C15' 80(3) . . ?
C115 F116 F16' 38.9(17) . . ?
C115 F117 F17' 115(2) . . ?
C15' F117 C115 54(3) . . ?
C15' F117 F17' 69(3) . . ?
F16' F117 C115 45(3) . . ?
F16' F117 C15' 95(4) . . ?
F16' F117 F17' 160(4) . . ?
C115 F118 C15' 38.3(17) . . ?
C115 F118 F16' 35.5(19) . . ?
F16' F118 C15' 45.4(12) . . ?
O112 S11' O113 110(3) . . ?
O112 S11' C115 107(2) . . ?
O112 S11' O13' 94(3) . . ?
O112 S11' O14' 103(3) . . ?
O112 S11' C15' 143(2) . . ?
O113 S11' C115 98(2) . . ?
O113 S11' C15' 88(2) . . ?
O114 S11' O112 120(3) . . ?
O114 S11' O113 111(3) . . ?
O114 S11' C115 109(2) . . ?
O114 S11' O12' 119(3) . . ?
O114 S11' O13' 122(3) . . ?
O114 S11' O14' 22.9(17) . . ?
O114 S11' C15' 81(2) . . ?
C115 S11' C15' 36.4(12) . . ?
O12' S11' O112 37.3(18) . . ?
O12' S11' O113 129(3) . . ?
O12' S11' C115 73.0(16) . . ?
O12' S11' O13' 116.5(15) . . ?
O12' S11' O14' 115.5(14) . . ?
O12' S11' C15' 106.6(14) . . ?
O13' S11' O113 15(2) . . ?
O13' S11' C115 103.1(16) . . ?
O13' S11' C15' 100.1(11) . . ?
O14' S11' O113 107(3) . . ?
O14' S11' C115 131.0(19) . . ?
O14' S11' O13' 112.8(13) . . ?
O14' S11' C15' 102.9(13) . . ?
S111 O12' C115 63.8(15) . . ?
O112 O12' S111 69(2) . . ?
O112 O12' C115 129(3) . . ?
O112 O12' S11' 72(3) . . ?
S11' O12' S111 4.4(17) . . ?
S11' O12' C115 62.3(14) . . ?
S111 O13' S11' 1.2(15) . . ?
O114 O14' S111 74(4) . . ?
O114 O14' S11' 71(4) . . ?
S11' O14' S111 4.2(13) . . ?
C115 C15' S111 70.1(16) . . ?
C115 C15' F118 47.2(17) . . ?
C115 C15' S11' 69.8(16) . . ?
C115 C15' F16' 45(2) . . ?
C115 C15' F17' 137(3) . . ?
C115 C15' F18' 116(3) . . ?
F117 C15' S111 130(4) . . ?
F117 C15' C115 81(3) . . ?
F117 C15' F118 97(3) . . ?
F117 C15' S11' 133(4) . . ?
F117 C15' F16' 39(3) . . ?
F117 C15' F17' 70(3) . . ?
F117 C15' F18' 111(4) . . ?
F118 C15' S111 92.6(19) . . ?
F118 C15' S11' 90.1(18) . . ?
S11' C15' S111 3.3(13) . . ?
F16' C15' S111 112(2) . . ?
F16' C15' F118 62(2) . . ?
F16' C15' S11' 112.2(17) . . ?
F16' C15' F17' 107.4(19) . . ?
F17' C15' S111 105(2) . . ?
F17' C15' F118 162(2) . . ?
F17' C15' S11' 107.9(17) . . ?
F18' C15' S111 117(2) . . ?
F18' C15' F118 68(2) . . ?
F18' C15' S11' 114.4(17) . . ?
F18' C15' F16' 110(2) . . ?
F18' C15' F17' 104.7(19) . . ?
C115 F16' F116 61(3) . . ?
C115 F16' F118 53(3) . . ?
C115 F16' C15' 55(3) . . ?
F116 F16' F118 86(2) . . ?
F117 F16' C115 97(4) . . ?
F117 F16' F116 134(5) . . ?
F117 F16' F118 113(5) . . ?
F117 F16' C15' 46(3) . . ?
C15' F16' F116 112.1(19) . . ?
C15' F16' F118 73(2) . . ?
C15' F17' F117 41.3(19) . . ?
O122 S121 C125 100.3(13) . . ?
O123 S121 O122 116.5(16) . . ?
O123 S121 C125 100.4(12) . . ?
O124 S121 O122 116.8(17) . . ?
O124 S121 O123 117.4(16) . . ?
O124 S121 C125 100.1(14) . . ?
F126 C125 S121 108.3(17) . . ?
F126 C125 F127 110.7(19) . . ?
F127 C125 S121 108.8(17) . . ?
F128 C125 S121 110.3(16) . . ?
F128 C125 F126 109.4(19) . . ?
F128 C125 F127 109.3(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dal2045
_database_code_depnum_ccdc_archive 'CCDC 2172270'
loop_
_audit_author_name
_audit_author_address
'Dale Swenson'
;The University of Iowa
United States of America
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-08-03 downloaded from the CCDC.
;
_audit_creation_date             2022-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C18 H41 B Cl2 F N3 O4 P2 Pt), Cl, C4 H10 O, C18 H36 K N2 O6'
_chemical_formula_sum            'C58 H128 B2 Cl5 F2 K N8 O15 P4 Pt2'
_chemical_formula_weight         1967.71
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
K K 0.2009 0.2494 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   84.172(8)
_cell_length_b                   10.5703(11)
_cell_length_c                   19.8514(19)
_cell_angle_alpha                90
_cell_angle_beta                 103.243(5)
_cell_angle_gamma                90
_cell_volume                     17193(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9606
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.385
_cell_measurement_theta_min      2.2925
_shelx_estimated_absorpt_T_max   0.750
_shelx_estimated_absorpt_T_min   0.455
_exptl_absorpt_coefficient_mu    3.592
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1164 before and 0.0928 after correction.
The Ratio of minimum to maximum transmission is 0.7310.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             8000
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       104
_diffrn_reflns_limit_h_min       -104
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            111211
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_min         1.943
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture Duo Photon 3'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16202
_reflns_number_total             17567
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.404
_refine_diff_density_min         -1.725
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         17567
_refine_ls_number_restraints     1484
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+287.8160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1110
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N41 \\sim N42 \\sim C41 \\sim C42 \\sim O43 \\sim C44 \\sim C45 \\sim O46 \\sim
C47 \\sim C48 \\sim C51 \\sim C52 \\sim O53 \\sim C54 \\sim C55 \\sim O56 \\sim
C57 \\sim C58 \\sim C61 \\sim C62 \\sim O63 \\sim C64 \\sim C65 \\sim O66 \\sim
C67 \\sim C68 \\sim N41A \\sim N42A \\sim C41A \\sim C42A \\sim O43A \\sim C44A
\\sim C45A \\sim O46A \\sim C47A \\sim C48A \\sim C51A \\sim C52A \\sim O53A
\\sim C54A \\sim C55A \\sim O56A \\sim C57A \\sim C58A \\sim C61A \\sim C62A
\\sim O63A \\sim C64A \\sim C65A \\sim O66A \\sim C67A \\sim C68A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 O9, C37, C38, C39, C40, K1, N41, N42, C41, C42, O43, C44, C45, O46, C47, C48,
 C51, C52, O53, C54, C55, O56, C57, C58, C61, C62, O63, C64, C65, O66, C67, C68,
  N41A, N42A, C41A, C42A, O43A, C44A, C45A, O46A, C47A, C48A, C51A, C52A, O53A,
 C54A, C55A, O56A, C57A, C58A, C61A, C62A, O63A, C64A, C65A, O66A, C67A, C68A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{N41, N42, C41, C42, O43, C44, C45, O46, C47, C48, C51, C52, O53, C54, C55,
O56, C57, C58, C61, C62, O63, C64, C65, O66, C67, C68} sigma for 1-2: 0.005,
1-3: 0.005
as
{N41A, N42A, C41A, C42A, O43A, C44A, C45A, O46A, C47A, C48A, C51A, C52A, O53A,
C54A, C55A, O56A, C57A, C58A, C61A, C62A, O63A, C64A, C65A, O66A, C67A, C68A}
5. Others
 Sof(N41A)=Sof(N42A)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42C)=
 Sof(H42D)=Sof(O43A)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=Sof(H45C)=
 Sof(H45D)=Sof(O46A)=Sof(C47A)=Sof(H47C)=Sof(H47D)=Sof(C48A)=Sof(H48C)=
 Sof(H48D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=
 Sof(O53A)=Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C55A)=Sof(H55C)=Sof(H55D)=
 Sof(O56A)=Sof(C57A)=Sof(H57C)=Sof(H57D)=Sof(C58A)=Sof(H58C)=Sof(H58D)=
 Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(O63A)=
 Sof(C64A)=Sof(H64C)=Sof(H64D)=Sof(C65A)=Sof(H65C)=Sof(H65D)=Sof(O66A)=
 Sof(C67A)=Sof(H67C)=Sof(H67D)=Sof(C68A)=Sof(H68C)=Sof(H68D)=1-FVAR(1)
 Sof(N41)=Sof(N42)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=
 Sof(O43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(O46)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C51)=Sof(H51A)=
 Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(O53)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(O56)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=
 Sof(H58A)=Sof(H58B)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=
 Sof(O63)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(O66)=
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 N3(H3), C7(H7), C10(H10), C13(H13), C16(H16), N6(H6), C25(H25), C28(H28),
 C31(H31), C34(H34)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
  C24(H24A,H24B), C38(H38A,H38B), C39(H39A,H39B), C41(H41A,H41B), C42(H42A,
 H42B), C44(H44A,H44B), C45(H45A,H45B), C47(H47A,H47B), C48(H48A,H48B),
 C51(H51A,H51B), C52(H52A,H52B), C54(H54A,H54B), C55(H55A,H55B), C57(H57A,H57B),
  C58(H58A,H58B), C61(H61A,H61B), C62(H62A,H62B), C64(H64A,H64B), C65(H65A,
 H65B), C67(H67A,H67B), C68(H68A,H68B), C41A(H41C,H41D), C42A(H42C,H42D),
 C44A(H44C,H44D), C45A(H45C,H45D), C47A(H47C,H47D), C48A(H48C,H48D), C51A(H51C,
 H51D), C52A(H52C,H52D), C54A(H54C,H54D), C55A(H55C,H55D), C57A(H57C,H57D),
 C58A(H58C,H58D), C61A(H61C,H61D), C62A(H62C,H62D), C64A(H64C,H64D), C65A(H65C,
 H65D), C67A(H67C,H67D), C68A(H68C,H68D)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.31006(2) 0.22450(2) 0.73307(2) 0.02417(6) Uani 1 1 d . . . . .
Cl1 Cl 0.33740(2) 0.26443(17) 0.72774(10) 0.0422(4) Uani 1 1 d . . . . .
Cl2 Cl 0.31922(2) 0.03504(17) 0.79294(9) 0.0433(4) Uani 1 1 d . . . . .
P1 P 0.28542(2) 0.17514(13) 0.74490(7) 0.0211(3) Uani 1 1 d . . . . .
P2 P 0.30330(2) 0.40014(13) 0.67324(7) 0.0221(3) Uani 1 1 d . . . . .
F1 F 0.26747(4) 0.4970(3) 0.74124(17) 0.0293(7) Uani 1 1 d . . . . .
O1 O 0.28489(5) 0.1404(4) 0.82239(19) 0.0262(8) Uani 1 1 d . . . . .
O2 O 0.27884(5) 0.0401(4) 0.7143(2) 0.0262(8) Uani 1 1 d . . . . .
O3 O 0.31490(5) 0.5179(4) 0.69995(19) 0.0276(9) Uani 1 1 d . . . . .
O4 O 0.30729(5) 0.3966(4) 0.5982(2) 0.0273(9) Uani 1 1 d . . . . .
N1 N 0.27051(5) 0.2744(4) 0.7171(2) 0.0218(9) Uani 1 1 d . . . . .
N2 N 0.28462(6) 0.4520(4) 0.6610(2) 0.0243(10) Uani 1 1 d . . . . .
N3 N 0.25397(6) 0.4212(4) 0.6283(2) 0.0233(10) Uani 1 1 d . . . . .
H3 H 0.255361 0.360116 0.591634 0.028 Uiso 1 1 calc R . . . .
C1 C 0.25500(7) 0.2383(6) 0.7377(3) 0.0272(12) Uani 1 1 d . . . . .
H1A H 0.255804 0.149589 0.754059 0.033 Uiso 1 1 calc R . . . .
H1B H 0.253570 0.292906 0.776409 0.033 Uiso 1 1 calc R . . . .
C2 C 0.24042(7) 0.2521(6) 0.6782(3) 0.0292(13) Uani 1 1 d . . . . .
H2A H 0.230449 0.229160 0.693890 0.035 Uiso 1 1 calc R . . . .
H2B H 0.241477 0.192286 0.641046 0.035 Uiso 1 1 calc R . . . .
C3 C 0.23856(7) 0.3847(6) 0.6491(3) 0.0289(13) Uani 1 1 d . . . . .
H3A H 0.229232 0.388242 0.608361 0.035 Uiso 1 1 calc R . . . .
H3B H 0.236413 0.444382 0.684363 0.035 Uiso 1 1 calc R . . . .
C4 C 0.25184(8) 0.5487(5) 0.5953(3) 0.0294(13) Uani 1 1 d . . . . .
H4A H 0.249961 0.612339 0.629274 0.035 Uiso 1 1 calc R . . . .
H4B H 0.242215 0.548268 0.555860 0.035 Uiso 1 1 calc R . . . .
C5 C 0.26696(8) 0.5834(6) 0.5702(3) 0.0309(13) Uani 1 1 d . . . . .
H5A H 0.268304 0.523099 0.533716 0.037 Uiso 1 1 calc R . . . .
H5B H 0.265595 0.669070 0.549566 0.037 Uiso 1 1 calc R . . . .
C6 C 0.28206(8) 0.5808(6) 0.6283(3) 0.0305(13) Uani 1 1 d . . . . .
H6A H 0.291678 0.603866 0.610063 0.037 Uiso 1 1 calc R . . . .
H6B H 0.280973 0.644077 0.663717 0.037 Uiso 1 1 calc R . . . .
C7 C 0.29469(8) 0.2054(6) 0.8823(3) 0.0335(14) Uani 1 1 d . . . . .
H7 H 0.304856 0.238566 0.870594 0.040 Uiso 1 1 calc R . . . .
C8 C 0.28512(12) 0.3140(8) 0.9022(4) 0.059(2) Uani 1 1 d . . . . .
H8A H 0.281382 0.369321 0.862088 0.088 Uiso 1 1 calc GR . . . .
H8B H 0.292093 0.362198 0.939799 0.088 Uiso 1 1 calc GR . . . .
H8C H 0.275667 0.281105 0.917661 0.088 Uiso 1 1 calc GR . . . .
C9 C 0.29921(9) 0.1031(8) 0.9379(3) 0.0470(19) Uani 1 1 d . . . . .
H9A H 0.289236 0.067448 0.947745 0.070 Uiso 1 1 calc GR . . . .
H9B H 0.305896 0.140350 0.980178 0.070 Uiso 1 1 calc GR . . . .
H9C H 0.305390 0.035976 0.921327 0.070 Uiso 1 1 calc GR . . . .
C10 C 0.27518(8) 0.0195(6) 0.6397(3) 0.0295(13) Uani 1 1 d . . . . .
H10 H 0.273160 0.102562 0.615110 0.035 Uiso 1 1 calc R . . . .
C11 C 0.28948(9) -0.0461(7) 0.6210(4) 0.0459(18) Uani 1 1 d . . . . .
H11A H 0.299363 0.004753 0.637073 0.069 Uiso 1 1 calc GR . . . .
H11B H 0.287375 -0.056073 0.570638 0.069 Uiso 1 1 calc GR . . . .
H11C H 0.291004 -0.129494 0.643055 0.069 Uiso 1 1 calc GR . . . .
C12 C 0.25998(9) -0.0599(6) 0.6225(3) 0.0376(15) Uani 1 1 d . . . . .
H12A H 0.262115 -0.142044 0.645722 0.056 Uiso 1 1 calc GR . . . .
H12B H 0.256746 -0.072814 0.572324 0.056 Uiso 1 1 calc GR . . . .
H12C H 0.251178 -0.016739 0.638184 0.056 Uiso 1 1 calc GR . . . .
C13 C 0.32043(8) 0.5476(6) 0.7735(3) 0.0355(15) Uani 1 1 d . . . . .
H13 H 0.321090 0.467757 0.801034 0.043 Uiso 1 1 calc R . . . .
C14 C 0.30840(11) 0.6369(9) 0.7949(4) 0.061(2) Uani 1 1 d . . . . .
H14A H 0.307285 0.713402 0.766307 0.092 Uiso 1 1 calc GR . . . .
H14B H 0.312367 0.659920 0.843685 0.092 Uiso 1 1 calc GR . . . .
H14C H 0.297763 0.595180 0.788546 0.092 Uiso 1 1 calc GR . . . .
C15 C 0.33715(10) 0.6030(10) 0.7829(4) 0.066(3) Uani 1 1 d . . . . .
H15A H 0.344258 0.542715 0.766342 0.099 Uiso 1 1 calc GR . . . .
H15B H 0.341614 0.620700 0.832006 0.099 Uiso 1 1 calc GR . . . .
H15C H 0.336538 0.681708 0.756332 0.099 Uiso 1 1 calc GR . . . .
C16 C 0.30051(8) 0.2936(6) 0.5501(3) 0.0339(14) Uani 1 1 d . . . . .
H16 H 0.291544 0.250343 0.566617 0.041 Uiso 1 1 calc R . . . .
C17 C 0.29374(10) 0.3527(8) 0.4804(4) 0.0471(18) Uani 1 1 d . . . . .
H17A H 0.284758 0.409756 0.483457 0.071 Uiso 1 1 calc GR . . . .
H17B H 0.289697 0.286108 0.446441 0.071 Uiso 1 1 calc GR . . . .
H17C H 0.302359 0.400586 0.465954 0.071 Uiso 1 1 calc GR . . . .
C18 C 0.31390(12) 0.2004(7) 0.5480(4) 0.056(2) Uani 1 1 d . . . . .
H18A H 0.322949 0.243999 0.534424 0.084 Uiso 1 1 calc GR . . . .
H18B H 0.309678 0.133738 0.514317 0.084 Uiso 1 1 calc GR . . . .
H18C H 0.317776 0.162567 0.593920 0.084 Uiso 1 1 calc GR . . . .
B1 B 0.27034(8) 0.4100(6) 0.6909(3) 0.0228(13) Uani 1 1 d . . . . .
Pt2 Pt 0.44005(2) 0.82217(2) 0.38078(2) 0.03317(7) Uani 1 1 d . . . . .
Cl3 Cl 0.43091(2) 1.01695(17) 0.41692(10) 0.0469(4) Uani 1 1 d . . . . .
Cl4 Cl 0.41261(2) 0.7717(2) 0.32905(11) 0.0512(4) Uani 1 1 d . . . . .
P3 P 0.46507(2) 0.87980(16) 0.43237(8) 0.0314(3) Uani 1 1 d . . . . .
P4 P 0.44616(2) 0.63512(16) 0.34524(9) 0.0345(4) Uani 1 1 d . . . . .
F2 F 0.48357(5) 0.5612(4) 0.4695(2) 0.0486(11) Uani 1 1 d . . . . .
O5 O 0.46678(6) 0.9301(5) 0.5094(2) 0.0382(11) Uani 1 1 d . . . . .
O6 O 0.47109(6) 1.0092(4) 0.4047(2) 0.0365(10) Uani 1 1 d . . . . .
O7 O 0.43840(6) 0.6073(5) 0.2655(2) 0.0431(11) Uani 1 1 d . . . . .
O8 O 0.43731(6) 0.5209(5) 0.3749(2) 0.0395(11) Uani 1 1 d . . . . .
N4 N 0.47978(7) 0.7791(5) 0.4356(3) 0.0367(12) Uani 1 1 d . . . . .
N5 N 0.46537(7) 0.5957(5) 0.3575(3) 0.0393(13) Uani 1 1 d . . . . .
N6 N 0.49583(7) 0.6297(5) 0.3783(3) 0.0391(13) Uani 1 1 d . . . . .
H6 H 0.493856 0.685702 0.336642 0.047 Uiso 1 1 calc R . . . .
C19 C 0.46804(10) 0.4644(7) 0.3347(5) 0.054(2) Uani 1 1 d . . . . .
H19A H 0.458212 0.435728 0.300451 0.064 Uiso 1 1 calc R . . . .
H19B H 0.469756 0.406565 0.374941 0.064 Uiso 1 1 calc R . . . .
C20 C 0.48281(11) 0.4590(7) 0.3024(5) 0.055(2) Uani 1 1 d . . . . .
H20A H 0.484231 0.371542 0.286909 0.066 Uiso 1 1 calc R . . . .
H20B H 0.480975 0.515053 0.261422 0.066 Uiso 1 1 calc R . . . .
C21 C 0.49792(10) 0.4996(7) 0.3536(4) 0.051(2) Uani 1 1 d . . . . .
H21A H 0.500154 0.440508 0.393346 0.061 Uiso 1 1 calc R . . . .
H21B H 0.507354 0.497345 0.331602 0.061 Uiso 1 1 calc R . . . .
C22 C 0.51149(8) 0.6721(7) 0.4242(4) 0.0449(18) Uani 1 1 d . . . . .
H22A H 0.520290 0.668573 0.398670 0.054 Uiso 1 1 calc R . . . .
H22B H 0.514472 0.614766 0.464619 0.054 Uiso 1 1 calc R . . . .
C23 C 0.50981(9) 0.8061(7) 0.4488(4) 0.0436(17) Uani 1 1 d . . . . .
H23A H 0.520008 0.831200 0.481906 0.052 Uiso 1 1 calc R . . . .
H23B H 0.508078 0.864615 0.408882 0.052 Uiso 1 1 calc R . . . .
C24 C 0.49572(9) 0.8164(8) 0.4833(4) 0.0454(17) Uani 1 1 d . . . . .
H24A H 0.494919 0.904657 0.498964 0.054 Uiso 1 1 calc R . . . .
H24B H 0.497783 0.761203 0.524721 0.054 Uiso 1 1 calc R . . . .
C25 C 0.45736(9) 0.8780(7) 0.5562(4) 0.0441(17) Uani 1 1 d . . . . .
H25 H 0.446626 0.846151 0.528845 0.053 Uiso 1 1 calc R . . . .
C26 C 0.45458(11) 0.9889(9) 0.6003(4) 0.060(2) Uani 1 1 d . . . . .
H26A H 0.465120 1.021621 0.626089 0.090 Uiso 1 1 calc GR . . . .
H26B H 0.448125 0.961267 0.632940 0.090 Uiso 1 1 calc GR . . . .
H26C H 0.448685 1.055754 0.570537 0.090 Uiso 1 1 calc GR . . . .
C27 C 0.46677(11) 0.7700(9) 0.5974(4) 0.058(2) Uani 1 1 d . . . . .
H27A H 0.470150 0.710027 0.565768 0.088 Uiso 1 1 calc GR . . . .
H27B H 0.459785 0.726721 0.623449 0.088 Uiso 1 1 calc GR . . . .
H27C H 0.476443 0.803546 0.629712 0.088 Uiso 1 1 calc GR . . . .
C28 C 0.47190(9) 1.0209(7) 0.3325(3) 0.0391(15) Uani 1 1 d . . . . .
H28 H 0.471890 0.934951 0.311398 0.047 Uiso 1 1 calc R . . . .
C29 C 0.45709(10) 1.0946(9) 0.2950(4) 0.060(2) Uani 1 1 d . . . . .
H29A H 0.447260 1.059040 0.306211 0.090 Uiso 1 1 calc GR . . . .
H29B H 0.456170 1.089048 0.244928 0.090 Uiso 1 1 calc GR . . . .
H29C H 0.458252 1.183397 0.309410 0.090 Uiso 1 1 calc GR . . . .
C30 C 0.48759(10) 1.0887(7) 0.3311(4) 0.0500(19) Uani 1 1 d . . . . .
H30A H 0.487078 1.175633 0.347529 0.075 Uiso 1 1 calc GR . . . .
H30B H 0.489121 1.089962 0.283584 0.075 Uiso 1 1 calc GR . . . .
H30C H 0.496772 1.044429 0.361115 0.075 Uiso 1 1 calc GR . . . .
C31 C 0.44117(10) 0.4937(8) 0.4483(4) 0.0499(19) Uani 1 1 d . . . . .
H31 H 0.452148 0.530128 0.469295 0.060 Uiso 1 1 calc R . . . .
C32 C 0.42893(14) 0.5532(9) 0.4825(5) 0.077(3) Uani 1 1 d . . . . .
H32A H 0.428652 0.644698 0.474379 0.116 Uiso 1 1 calc GR . . . .
H32B H 0.432004 0.536624 0.532370 0.116 Uiso 1 1 calc GR . . . .
H32C H 0.418114 0.517234 0.463148 0.116 Uiso 1 1 calc GR . . . .
C33 C 0.44214(13) 0.3522(9) 0.4565(5) 0.069(3) Uani 1 1 d . . . . .
H33A H 0.431749 0.314284 0.432600 0.103 Uiso 1 1 calc GR . . . .
H33B H 0.444378 0.330489 0.505755 0.103 Uiso 1 1 calc GR . . . .
H33C H 0.450935 0.319561 0.436410 0.103 Uiso 1 1 calc GR . . . .
C34 C 0.43896(12) 0.7018(8) 0.2120(4) 0.058(2) Uani 1 1 d . . . . .
H34 H 0.439330 0.788855 0.232004 0.069 Uiso 1 1 calc R . . . .
C35 C 0.42320(15) 0.6841(16) 0.1566(6) 0.119(6) Uani 1 1 d . . . . .
H35A H 0.423387 0.601563 0.134238 0.179 Uiso 1 1 calc GR . . . .
H35B H 0.422274 0.751213 0.121834 0.179 Uiso 1 1 calc GR . . . .
H35C H 0.413833 0.688056 0.178087 0.179 Uiso 1 1 calc GR . . . .
C36 C 0.45313(13) 0.6819(12) 0.1812(5) 0.081(3) Uani 1 1 d . . . . .
H36A H 0.463222 0.692734 0.216871 0.121 Uiso 1 1 calc GR . . . .
H36B H 0.452845 0.743649 0.144105 0.121 Uiso 1 1 calc GR . . . .
H36C H 0.452746 0.596137 0.162155 0.121 Uiso 1 1 calc GR . . . .
B2 B 0.48006(10) 0.6441(8) 0.4115(4) 0.0363(17) Uani 1 1 d . . . . .
Cl5 Cl 0.250000 0.250000 0.500000 0.0445(6) Uani 1 2 d S T P . .
Cl6 Cl 0.500000 0.7888(2) 0.250000 0.0522(7) Uani 1 2 d S T P . .
O9 O 0.37034(11) 1.1652(10) 0.4575(6) 0.122(3) Uani 1 1 d . U . . .
C37 C 0.3933(2) 1.280(3) 0.4463(17) 0.293(18) Uani 1 1 d . U . . .
H37A H 0.401144 1.250692 0.419940 0.439 Uiso 1 1 calc GR . . . .
H37B H 0.396410 1.246719 0.493525 0.439 Uiso 1 1 calc GR . . . .
H37C H 0.393470 1.373008 0.447895 0.439 Uiso 1 1 calc GR . . . .
C38 C 0.3766(3) 1.236(2) 0.4122(12) 0.220(13) Uani 1 1 d . U . . .
H38A H 0.369488 1.309270 0.396498 0.264 Uiso 1 1 calc R . . . .
H38B H 0.377132 1.183901 0.371166 0.264 Uiso 1 1 calc R . . . .
C39 C 0.35478(17) 1.1103(15) 0.4271(9) 0.129(6) Uani 1 1 d . U . . .
H39A H 0.346961 1.177821 0.407120 0.154 Uiso 1 1 calc R . . . .
H39B H 0.355854 1.052125 0.389349 0.154 Uiso 1 1 calc R . . . .
C40 C 0.3489(2) 1.0439(17) 0.4772(10) 0.149(7) Uani 1 1 d . U . . .
H40A H 0.337194 1.027772 0.460170 0.224 Uiso 1 1 calc GR . . . .
H40B H 0.350645 1.094184 0.519782 0.224 Uiso 1 1 calc GR . . . .
H40C H 0.354708 0.963260 0.486881 0.224 Uiso 1 1 calc GR . . . .
K1 K 0.37486(2) 0.73492(16) 0.60962(8) 0.0425(3) Uani 1 1 d . U . . .
N41 N 0.35163(15) 0.5498(11) 0.5364(5) 0.054(3) Uani 0.524(5) 1 d D U . A 1
N42 N 0.39864(13) 0.9353(11) 0.6753(6) 0.053(3) Uani 0.524(5) 1 d D U . A 1
C41 C 0.34705(18) 0.5766(17) 0.4631(6) 0.066(4) Uani 0.524(5) 1 d D U . A 1
H41A H 0.339626 0.650514 0.455798 0.079 Uiso 0.524(5) 1 calc R . . A 1
H41B H 0.340860 0.503442 0.439369 0.079 Uiso 0.524(5) 1 calc R . . A 1
C42 C 0.3611(2) 0.6037(19) 0.4295(7) 0.076(5) Uani 0.524(5) 1 d D U . A 1
H42A H 0.368416 0.529187 0.434343 0.091 Uiso 0.524(5) 1 calc R . . A 1
H42B H 0.356874 0.620220 0.379481 0.091 Uiso 0.524(5) 1 calc R . . A 1
O43 O 0.36997(13) 0.7096(12) 0.4608(4) 0.066(4) Uani 0.524(5) 1 d D U . A 1
C44 C 0.38318(19) 0.7441(19) 0.4307(6) 0.077(5) Uani 0.524(5) 1 d D U . A 1
H44A H 0.379229 0.752260 0.379914 0.093 Uiso 0.524(5) 1 calc R . . A 1
H44B H 0.391657 0.677443 0.440042 0.093 Uiso 0.524(5) 1 calc R . . A 1
C45 C 0.39020(19) 0.8651(16) 0.4600(8) 0.061(4) Uani 0.524(5) 1 d D U . A 1
H45A H 0.399158 0.890259 0.437991 0.073 Uiso 0.524(5) 1 calc R . . A 1
H45B H 0.381729 0.931851 0.450393 0.073 Uiso 0.524(5) 1 calc R . . A 1
O46 O 0.39639(11) 0.8527(10) 0.5336(5) 0.044(3) Uani 0.524(5) 1 d D U . A 1
C47 C 0.40499(18) 0.9642(15) 0.5610(8) 0.054(3) Uani 0.524(5) 1 d D U . A 1
H47A H 0.397631 1.038344 0.551636 0.065 Uiso 0.524(5) 1 calc R . . A 1
H47B H 0.414245 0.978742 0.538921 0.065 Uiso 0.524(5) 1 calc R . . A 1
C48 C 0.41110(16) 0.9475(17) 0.6367(7) 0.062(4) Uani 0.524(5) 1 d D U . A 1
H48A H 0.418077 0.871037 0.644850 0.074 Uiso 0.524(5) 1 calc R . . A 1
H48B H 0.418067 1.020893 0.655023 0.074 Uiso 0.524(5) 1 calc R . . A 1
C51 C 0.3601(2) 0.4284(15) 0.5487(9) 0.080(4) Uani 0.524(5) 1 d D U . A 1
H51A H 0.368464 0.426312 0.520979 0.096 Uiso 0.524(5) 1 calc R . . A 1
H51B H 0.352079 0.360892 0.530761 0.096 Uiso 0.524(5) 1 calc R . . A 1
C52 C 0.3683(2) 0.3960(14) 0.6222(10) 0.073(4) Uani 0.524(5) 1 d D U . A 1
H52A H 0.359971 0.388638 0.650213 0.087 Uiso 0.524(5) 1 calc R . . A 1
H52B H 0.373925 0.313641 0.623573 0.087 Uiso 0.524(5) 1 calc R . . A 1
O53 O 0.37955(15) 0.4904(9) 0.6500(6) 0.072(3) Uani 0.524(5) 1 d D U . A 1
C54 C 0.3864(3) 0.4795(19) 0.7194(11) 0.118(7) Uani 0.524(5) 1 d D U . A 1
H54A H 0.377329 0.486487 0.743143 0.142 Uiso 0.524(5) 1 calc R . . A 1
H54B H 0.390513 0.391602 0.726654 0.142 Uiso 0.524(5) 1 calc R . . A 1
C55 C 0.3981(2) 0.5517(19) 0.7540(11) 0.100(6) Uani 0.524(5) 1 d D U . A 1
H55A H 0.408668 0.519977 0.746905 0.120 Uiso 0.524(5) 1 calc R . . A 1
H55B H 0.398338 0.544238 0.803901 0.120 Uiso 0.524(5) 1 calc R . . A 1
O56 O 0.39654(13) 0.6835(11) 0.7348(5) 0.068(3) Uani 0.524(5) 1 d D U . A 1
C57 C 0.4101(2) 0.759(2) 0.7498(13) 0.082(5) Uani 0.524(5) 1 d D U . A 1
H57A H 0.417008 0.740133 0.716720 0.098 Uiso 0.524(5) 1 calc R . . A 1
H57B H 0.416568 0.738302 0.796779 0.098 Uiso 0.524(5) 1 calc R . . A 1
C58 C 0.4065(2) 0.8951(17) 0.7468(8) 0.061(4) Uani 0.524(5) 1 d D U . A 1
H58A H 0.416749 0.943288 0.763232 0.073 Uiso 0.524(5) 1 calc R . . A 1
H58B H 0.399163 0.914540 0.777914 0.073 Uiso 0.524(5) 1 calc R . . A 1
C61 C 0.33745(17) 0.5482(15) 0.5642(8) 0.058(3) Uani 0.524(5) 1 d D U . A 1
H61A H 0.340011 0.502106 0.608791 0.070 Uiso 0.524(5) 1 calc R . . A 1
H61B H 0.328726 0.500754 0.532157 0.070 Uiso 0.524(5) 1 calc R . . A 1
C62 C 0.33097(16) 0.6803(17) 0.5761(8) 0.047(3) Uani 0.524(5) 1 d D U . A 1
H62A H 0.327878 0.725958 0.531438 0.057 Uiso 0.524(5) 1 calc R . . A 1
H62B H 0.321093 0.671954 0.594906 0.057 Uiso 0.524(5) 1 calc R . . A 1
O63 O 0.34282(9) 0.7494(11) 0.6223(5) 0.050(3) Uani 0.524(5) 1 d D U . A 1
C64 C 0.33666(18) 0.8668(15) 0.6384(8) 0.055(3) Uani 0.524(5) 1 d D U . A 1
H64A H 0.326859 0.852973 0.657113 0.065 Uiso 0.524(5) 1 calc R . . A 1
H64B H 0.333429 0.918610 0.595894 0.065 Uiso 0.524(5) 1 calc R . . A 1
C65 C 0.3494(2) 0.9350(16) 0.6906(10) 0.058(4) Uani 0.524(5) 1 d D U . A 1
H65A H 0.344998 1.017153 0.702040 0.069 Uiso 0.524(5) 1 calc R . . A 1
H65B H 0.352396 0.884262 0.733511 0.069 Uiso 0.524(5) 1 calc R . . A 1
O66 O 0.36314(11) 0.9552(8) 0.6638(5) 0.050(2) Uani 0.524(5) 1 d D U . A 1
C67 C 0.37430(18) 1.0421(13) 0.7056(8) 0.059(4) Uani 0.524(5) 1 d D U . A 1
H67A H 0.377514 1.010388 0.753766 0.071 Uiso 0.524(5) 1 calc R . . A 1
H67B H 0.368990 1.125509 0.706241 0.071 Uiso 0.524(5) 1 calc R . . A 1
C68 C 0.38919(16) 1.0553(13) 0.6760(8) 0.053(3) Uani 0.524(5) 1 d D U . A 1
H68A H 0.385722 1.087074 0.627923 0.064 Uiso 0.524(5) 1 calc R . . A 1
H68B H 0.396512 1.119473 0.703176 0.064 Uiso 0.524(5) 1 calc R . . A 1
N41A N 0.34304(12) 0.6332(13) 0.5262(5) 0.055(3) Uani 0.476(5) 1 d D U . A 2
N42A N 0.40604(13) 0.8109(13) 0.6969(6) 0.079(4) Uani 0.476(5) 1 d D U . A 2
C41A C 0.33997(16) 0.6923(19) 0.4589(6) 0.067(4) Uani 0.476(5) 1 d D U . A 2
H41C H 0.336546 0.780826 0.463645 0.081 Uiso 0.476(5) 1 calc R . . A 2
H41D H 0.330723 0.648047 0.428118 0.081 Uiso 0.476(5) 1 calc R . . A 2
C42A C 0.35426(17) 0.693(2) 0.4245(6) 0.066(5) Uani 0.476(5) 1 d D U . A 2
H42C H 0.357537 0.604840 0.417457 0.079 Uiso 0.476(5) 1 calc R . . A 2
H42D H 0.351004 0.734176 0.378664 0.079 Uiso 0.476(5) 1 calc R . . A 2
O43A O 0.36755(11) 0.7585(13) 0.4660(4) 0.076(5) Uani 0.476(5) 1 d D U . A 2
C44A C 0.38128(17) 0.768(2) 0.4355(7) 0.081(6) Uani 0.476(5) 1 d D U . A 2
H44C H 0.377831 0.803683 0.388289 0.098 Uiso 0.476(5) 1 calc R . . A 2
H44D H 0.385879 0.682606 0.431719 0.098 Uiso 0.476(5) 1 calc R . . A 2
C45A C 0.3938(2) 0.849(2) 0.4782(8) 0.079(6) Uani 0.476(5) 1 d D U . A 2
H45C H 0.403127 0.858421 0.456148 0.095 Uiso 0.476(5) 1 calc R . . A 2
H45D H 0.389154 0.934621 0.482009 0.095 Uiso 0.476(5) 1 calc R . . A 2
O46A O 0.39923(10) 0.7949(14) 0.5464(5) 0.075(4) Uani 0.476(5) 1 d D U . A 2
C47A C 0.41225(19) 0.870(2) 0.5856(8) 0.096(6) Uani 0.476(5) 1 d D U . A 2
H47C H 0.408393 0.957198 0.590432 0.115 Uiso 0.476(5) 1 calc R . . A 2
H47D H 0.421343 0.873755 0.561647 0.115 Uiso 0.476(5) 1 calc R . . A 2
C48A C 0.41790(15) 0.811(2) 0.6547(8) 0.102(6) Uani 0.476(5) 1 d D U . A 2
H48C H 0.421170 0.723032 0.648429 0.122 Uiso 0.476(5) 1 calc R . . A 2
H48D H 0.427733 0.857293 0.679863 0.122 Uiso 0.476(5) 1 calc R . . A 2
C51A C 0.3444(2) 0.4956(16) 0.5193(9) 0.074(4) Uani 0.476(5) 1 d D U . A 2
H51C H 0.351693 0.478792 0.487532 0.089 Uiso 0.476(5) 1 calc R . . A 2
H51D H 0.333499 0.462052 0.496997 0.089 Uiso 0.476(5) 1 calc R . . A 2
C52A C 0.3508(2) 0.4224(16) 0.5851(10) 0.083(5) Uani 0.476(5) 1 d D U . A 2
H52C H 0.343186 0.431838 0.616270 0.099 Uiso 0.476(5) 1 calc R . . A 2
H52D H 0.351476 0.331374 0.574348 0.099 Uiso 0.476(5) 1 calc R . . A 2
O53A O 0.36617(17) 0.4676(9) 0.6178(7) 0.098(5) Uani 0.476(5) 1 d D U . A 2
C54A C 0.3744(3) 0.4022(19) 0.6744(12) 0.111(7) Uani 0.476(5) 1 d D U . A 2
H54C H 0.365809 0.362685 0.694233 0.133 Uiso 0.476(5) 1 calc R . . A 2
H54D H 0.379847 0.331906 0.655725 0.133 Uiso 0.476(5) 1 calc R . . A 2
C55A C 0.3851(3) 0.4450(19) 0.7269(11) 0.142(8) Uani 0.476(5) 1 d D U . A 2
H55C H 0.394345 0.384687 0.736908 0.170 Uiso 0.476(5) 1 calc R . . A 2
H55D H 0.380130 0.445093 0.767475 0.170 Uiso 0.476(5) 1 calc R . . A 2
O56A O 0.39157(16) 0.5681(12) 0.7209(7) 0.130(6) Uani 0.476(5) 1 d D U . A 2
C57A C 0.4079(2) 0.592(2) 0.7371(13) 0.124(7) Uani 0.476(5) 1 d D U . A 2
H57C H 0.412433 0.569012 0.696969 0.149 Uiso 0.476(5) 1 calc R . . A 2
H57D H 0.413113 0.536597 0.776180 0.149 Uiso 0.476(5) 1 calc R . . A 2
C58A C 0.4122(2) 0.723(2) 0.7561(10) 0.093(6) Uani 0.476(5) 1 d D U . A 2
H58C H 0.424267 0.731073 0.770834 0.111 Uiso 0.476(5) 1 calc R . . A 2
H58D H 0.407579 0.748046 0.795671 0.111 Uiso 0.476(5) 1 calc R . . A 2
C61A C 0.32992(17) 0.660(2) 0.5586(9) 0.061(5) Uani 0.476(5) 1 d D U . A 2
H61C H 0.329960 0.596454 0.595157 0.073 Uiso 0.476(5) 1 calc R . . A 2
H61D H 0.319484 0.651728 0.523787 0.073 Uiso 0.476(5) 1 calc R . . A 2
C62A C 0.33068(15) 0.7922(17) 0.5909(8) 0.062(4) Uani 0.476(5) 1 d D U . A 2
H62C H 0.330053 0.857069 0.554434 0.075 Uiso 0.476(5) 1 calc R . . A 2
H62D H 0.321230 0.804133 0.612173 0.075 Uiso 0.476(5) 1 calc R . . A 2
O63A O 0.34522(10) 0.8079(12) 0.6416(5) 0.059(3) Uani 0.476(5) 1 d D U . A 2
C64A C 0.3456(2) 0.9306(19) 0.6708(11) 0.072(6) Uani 0.476(5) 1 d D U . A 2
H64C H 0.335656 0.944717 0.688268 0.086 Uiso 0.476(5) 1 calc R . . A 2
H64D H 0.345936 0.995132 0.634929 0.086 Uiso 0.476(5) 1 calc R . . A 2
C65A C 0.3604(2) 0.9430(17) 0.7287(8) 0.070(5) Uani 0.476(5) 1 d D U . A 2
H65C H 0.360566 1.027843 0.750020 0.083 Uiso 0.476(5) 1 calc R . . A 2
H65D H 0.360035 0.878784 0.764602 0.083 Uiso 0.476(5) 1 calc R . . A 2
O66A O 0.37438(12) 0.9260(9) 0.7031(5) 0.056(3) Uani 0.476(5) 1 d D U . A 2
C67A C 0.38891(17) 0.9497(18) 0.7559(8) 0.081(5) Uani 0.476(5) 1 d D U . A 2
H67C H 0.389878 0.886746 0.793522 0.097 Uiso 0.476(5) 1 calc R . . A 2
H67D H 0.388394 1.035090 0.775817 0.097 Uiso 0.476(5) 1 calc R . . A 2
C68A C 0.40349(17) 0.9406(16) 0.7236(9) 0.088(5) Uani 0.476(5) 1 d D U . A 2
H68C H 0.402082 1.001695 0.684942 0.105 Uiso 0.476(5) 1 calc R . . A 2
H68D H 0.413405 0.965221 0.758573 0.105 Uiso 0.476(5) 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3655(16) . ?
Pt1 Cl2 2.3659(16) . ?
Pt1 P1 2.2029(14) . ?
Pt1 P2 2.2071(15) . ?
P1 O1 1.592(4) . ?
P1 O2 1.599(4) . ?
P1 N1 1.632(5) . ?
P2 O3 1.596(4) . ?
P2 O4 1.602(4) . ?
P2 N2 1.630(5) . ?
F1 B1 1.420(7) . ?
O1 C7 1.455(7) . ?
O2 C10 1.458(7) . ?
O3 C13 1.462(7) . ?
O4 C16 1.473(7) . ?
N1 C1 1.504(7) . ?
N1 B1 1.524(8) . ?
N2 C6 1.503(7) . ?
N2 B1 1.523(7) . ?
N3 C3 1.498(7) . ?
N3 C4 1.491(7) . ?
N3 B1 1.635(8) . ?
C1 C2 1.504(8) . ?
C2 C3 1.511(8) . ?
C4 C5 1.515(9) . ?
C5 C6 1.508(8) . ?
C7 C8 1.506(10) . ?
C7 C9 1.529(9) . ?
C10 C11 1.508(9) . ?
C10 C12 1.503(9) . ?
C13 C14 1.515(11) . ?
C13 C15 1.496(10) . ?
C16 C17 1.506(10) . ?
C16 C18 1.505(11) . ?
Pt2 Cl3 2.3661(18) . ?
Pt2 Cl4 2.3632(18) . ?
Pt2 P3 2.2060(17) . ?
Pt2 P4 2.1997(18) . ?
P3 O5 1.593(5) . ?
P3 O6 1.599(5) . ?
P3 N4 1.623(6) . ?
P4 O7 1.595(5) . ?
P4 O8 1.600(5) . ?
P4 N5 1.632(6) . ?
F2 B2 1.423(8) . ?
O5 C25 1.462(7) . ?
O6 C28 1.455(7) . ?
O7 C34 1.468(9) . ?
O8 C31 1.448(8) . ?
N4 C24 1.507(8) . ?
N4 B2 1.507(10) . ?
N5 C19 1.493(9) . ?
N5 B2 1.527(10) . ?
N6 C21 1.484(9) . ?
N6 C22 1.489(9) . ?
N6 B2 1.618(9) . ?
C19 C20 1.525(11) . ?
C20 C21 1.498(12) . ?
C22 C23 1.516(11) . ?
C23 C24 1.503(10) . ?
C25 C26 1.513(11) . ?
C25 C27 1.517(11) . ?
C28 C29 1.513(11) . ?
C28 C30 1.509(10) . ?
C31 C32 1.496(12) . ?
C31 C33 1.505(11) . ?
C34 C35 1.529(15) . ?
C34 C36 1.474(13) . ?
O9 C38 1.365(18) . ?
O9 C39 1.433(15) . ?
C37 C38 1.49(3) . ?
C39 C40 1.397(19) . ?
K1 N41 2.908(9) . ?
K1 O43 2.900(8) . ?
K1 O46 2.892(8) . ?
K1 O53 2.708(9) . ?
K1 O56 2.780(9) . ?
K1 O63 2.769(8) . ?
K1 O66 2.836(8) . ?
K1 N42A 2.907(10) . ?
K1 O43A 2.787(8) . ?
K1 O46A 2.714(8) . ?
K1 O63A 2.819(8) . ?
K1 O66A 2.750(8) . ?
N41 C41 1.445(16) . ?
N41 C51 1.46(2) . ?
N41 C61 1.425(16) . ?
N42 C48 1.439(15) . ?
N42 C58 1.484(18) . ?
N42 C68 1.499(18) . ?
C41 C42 1.515(16) . ?
C42 O43 1.408(14) . ?
O43 C44 1.425(12) . ?
C44 C45 1.472(16) . ?
C45 O46 1.441(15) . ?
O46 C47 1.424(13) . ?
C47 C48 1.48(2) . ?
C51 C52 1.50(2) . ?
C52 O53 1.40(2) . ?
O53 C54 1.37(2) . ?
C54 C55 1.31(3) . ?
C55 O56 1.44(2) . ?
O56 C57 1.37(2) . ?
C57 C58 1.47(3) . ?
C61 C62 1.54(3) . ?
C62 O63 1.396(15) . ?
O63 C64 1.410(17) . ?
C64 C65 1.49(2) . ?
C65 O66 1.397(15) . ?
O66 C67 1.434(15) . ?
C67 C68 1.509(18) . ?
N41A C41A 1.442(16) . ?
N41A C51A 1.47(2) . ?
N41A C61A 1.428(17) . ?
N42A C48A 1.443(15) . ?
N42A C58A 1.493(18) . ?
N42A C68A 1.503(19) . ?
C41A C42A 1.514(16) . ?
C42A O43A 1.409(14) . ?
O43A C44A 1.426(12) . ?
C44A C45A 1.470(16) . ?
C45A O46A 1.446(16) . ?
O46A C47A 1.429(14) . ?
C47A C48A 1.48(2) . ?
C51A C52A 1.51(2) . ?
C52A O53A 1.39(2) . ?
O53A C54A 1.36(2) . ?
C54A C55A 1.29(3) . ?
C55A O56A 1.43(2) . ?
O56A C57A 1.36(2) . ?
C57A C58A 1.47(3) . ?
C61A C62A 1.53(3) . ?
C62A O63A 1.404(15) . ?
O63A C64A 1.418(17) . ?
C64A C65A 1.49(2) . ?
C65A O66A 1.398(15) . ?
O66A C67A 1.439(15) . ?
C67A C68A 1.512(18) . ?

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
Cl1 Pt1 Cl2 88.00(6) . . ?
P1 Pt1 Cl1 175.09(6) . . ?
P1 Pt1 Cl2 87.27(6) . . ?
P1 Pt1 P2 97.11(5) . . ?
P2 Pt1 Cl1 87.66(6) . . ?
P2 Pt1 Cl2 175.18(6) . . ?
O1 P1 Pt1 113.15(16) . . ?
O1 P1 O2 94.4(2) . . ?
O1 P1 N1 106.6(2) . . ?
O2 P1 Pt1 115.06(16) . . ?
O2 P1 N1 105.8(2) . . ?
N1 P1 Pt1 118.78(17) . . ?
O3 P2 Pt1 114.51(17) . . ?
O3 P2 O4 94.9(2) . . ?
O3 P2 N2 106.4(2) . . ?
O4 P2 Pt1 113.46(17) . . ?
O4 P2 N2 105.6(2) . . ?
N2 P2 Pt1 118.93(17) . . ?
C7 O1 P1 123.0(4) . . ?
C10 O2 P1 119.5(3) . . ?
C13 O3 P2 122.0(4) . . ?
C16 O4 P2 119.2(3) . . ?
C1 N1 P1 113.1(4) . . ?
C1 N1 B1 113.0(4) . . ?
B1 N1 P1 131.8(4) . . ?
C6 N2 P2 114.0(4) . . ?
C6 N2 B1 112.6(5) . . ?
B1 N2 P2 131.7(4) . . ?
C3 N3 B1 113.8(4) . . ?
C4 N3 C3 109.2(4) . . ?
C4 N3 B1 113.2(4) . . ?
C2 C1 N1 111.4(4) . . ?
C1 C2 C3 112.6(5) . . ?
N3 C3 C2 108.9(5) . . ?
N3 C4 C5 109.7(5) . . ?
C6 C5 C4 111.6(5) . . ?
N2 C6 C5 111.1(5) . . ?
O1 C7 C8 109.7(6) . . ?
O1 C7 C9 104.9(5) . . ?
C8 C7 C9 114.1(6) . . ?
O2 C10 C11 108.9(5) . . ?
O2 C10 C12 106.6(5) . . ?
C12 C10 C11 111.9(5) . . ?
O3 C13 C14 109.5(6) . . ?
O3 C13 C15 106.4(5) . . ?
C15 C13 C14 113.1(7) . . ?
O4 C16 C17 107.3(5) . . ?
O4 C16 C18 108.7(6) . . ?
C18 C16 C17 112.0(6) . . ?
F1 B1 N1 111.0(4) . . ?
F1 B1 N2 111.3(5) . . ?
F1 B1 N3 103.8(4) . . ?
N1 B1 N3 105.6(4) . . ?
N2 B1 N1 117.4(5) . . ?
N2 B1 N3 106.6(4) . . ?
Cl4 Pt2 Cl3 88.57(7) . . ?
P3 Pt2 Cl3 87.77(7) . . ?
P3 Pt2 Cl4 176.27(7) . . ?
P4 Pt2 Cl3 174.66(7) . . ?
P4 Pt2 Cl4 86.27(7) . . ?
P4 Pt2 P3 97.37(6) . . ?
O5 P3 Pt2 113.87(18) . . ?
O5 P3 O6 94.5(2) . . ?
O5 P3 N4 106.3(3) . . ?
O6 P3 Pt2 114.89(19) . . ?
O6 P3 N4 106.0(3) . . ?
N4 P3 Pt2 118.4(2) . . ?
O7 P4 Pt2 114.3(2) . . ?
O7 P4 O8 96.1(3) . . ?
O7 P4 N5 105.5(3) . . ?
O8 P4 Pt2 113.4(2) . . ?
O8 P4 N5 106.3(3) . . ?
N5 P4 Pt2 118.6(2) . . ?
C25 O5 P3 122.8(4) . . ?
C28 O6 P3 120.1(4) . . ?
C34 O7 P4 121.3(5) . . ?
C31 O8 P4 120.3(4) . . ?
C24 N4 P3 114.5(5) . . ?
B2 N4 P3 132.5(5) . . ?
B2 N4 C24 111.8(6) . . ?
C19 N5 P4 113.9(5) . . ?
C19 N5 B2 111.7(6) . . ?
B2 N5 P4 129.4(5) . . ?
C21 N6 C22 109.0(6) . . ?
C21 N6 B2 113.1(5) . . ?
C22 N6 B2 114.6(6) . . ?
N5 C19 C20 110.9(6) . . ?
C21 C20 C19 110.6(7) . . ?
N6 C21 C20 110.1(6) . . ?
N6 C22 C23 110.1(6) . . ?
C24 C23 C22 110.9(6) . . ?
C23 C24 N4 112.1(6) . . ?
O5 C25 C26 104.7(6) . . ?
O5 C25 C27 109.5(6) . . ?
C26 C25 C27 113.7(7) . . ?
O6 C28 C29 108.0(6) . . ?
O6 C28 C30 107.3(6) . . ?
C30 C28 C29 111.8(6) . . ?
O8 C31 C32 110.8(7) . . ?
O8 C31 C33 107.5(7) . . ?
C32 C31 C33 113.3(7) . . ?
O7 C34 C35 105.7(8) . . ?
O7 C34 C36 111.5(8) . . ?
C36 C34 C35 109.6(8) . . ?
F2 B2 N4 109.9(6) . . ?
F2 B2 N5 110.2(6) . . ?
F2 B2 N6 103.5(5) . . ?
N4 B2 N5 118.1(6) . . ?
N4 B2 N6 107.0(5) . . ?
N5 B2 N6 107.0(6) . . ?
C38 O9 C39 113.6(14) . . ?
O9 C38 C37 110.0(18) . . ?
C40 C39 O9 110.1(14) . . ?
O43 K1 N41 60.4(2) . . ?
O46 K1 N41 117.3(3) . . ?
O46 K1 O43 57.9(2) . . ?
O53 K1 N41 62.7(4) . . ?
O53 K1 O43 101.0(4) . . ?
O53 K1 O46 119.9(3) . . ?
O53 K1 O56 61.8(4) . . ?
O53 K1 O63 96.0(3) . . ?
O53 K1 O66 135.3(3) . . ?
O56 K1 N41 122.9(4) . . ?
O56 K1 O43 143.5(4) . . ?
O56 K1 O46 100.9(3) . . ?
O56 K1 O66 92.0(3) . . ?
O63 K1 N41 61.7(3) . . ?
O63 K1 O43 100.6(3) . . ?
O63 K1 O46 139.7(3) . . ?
O63 K1 O56 112.5(3) . . ?
O63 K1 O66 59.3(3) . . ?
O66 K1 N41 119.3(3) . . ?
O66 K1 O43 118.8(3) . . ?
O66 K1 O46 99.1(3) . . ?
O43A K1 N42A 122.9(3) . . ?
O43A K1 O63A 101.9(3) . . ?
O46A K1 N42A 62.3(3) . . ?
O46A K1 O43A 61.3(2) . . ?
O46A K1 O63A 147.3(4) . . ?
O46A K1 O66A 105.7(3) . . ?
O63A K1 N42A 121.0(3) . . ?
O66A K1 N42A 63.0(3) . . ?
O66A K1 O43A 126.2(4) . . ?
O66A K1 O63A 59.8(3) . . ?
C41 N41 K1 111.4(7) . . ?
C41 N41 C51 110.4(12) . . ?
C51 N41 K1 105.2(8) . . ?
C61 N41 K1 110.0(7) . . ?
C61 N41 C41 109.7(12) . . ?
C61 N41 C51 110.1(11) . . ?
C48 N42 K1 109.1(7) . . ?
C48 N42 C58 108.4(12) . . ?
C48 N42 C68 112.4(12) . . ?
C58 N42 K1 108.7(9) . . ?
C58 N42 C68 110.8(10) . . ?
C68 N42 K1 107.4(7) . . ?
N41 C41 C42 115.2(12) . . ?
O43 C42 C41 110.1(11) . . ?
C42 O43 K1 117.5(7) . . ?
C42 O43 C44 113.7(10) . . ?
C44 O43 K1 117.5(6) . . ?
O43 C44 C45 109.8(11) . . ?
O46 C45 C44 109.9(10) . . ?
C45 O46 K1 116.4(6) . . ?
C47 O46 K1 118.8(6) . . ?
C47 O46 C45 110.3(11) . . ?
O46 C47 C48 108.5(12) . . ?
N42 C48 C47 115.1(11) . . ?
N41 C51 C52 117.4(12) . . ?
O53 C52 C51 109.8(12) . . ?
C52 O53 K1 121.6(9) . . ?
C54 O53 K1 112.1(10) . . ?
C54 O53 C52 115.4(12) . . ?
O53 C54 K1 46.4(7) . . ?
C55 C54 K1 86.8(13) . . ?
C55 C54 O53 124.9(18) . . ?
C54 C55 O56 114.4(16) . . ?
C55 O56 K1 115.2(10) . . ?
C57 O56 K1 115.1(11) . . ?
C57 O56 C55 119.1(12) . . ?
O56 C57 C58 114.0(17) . . ?
C57 C58 N42 111.2(16) . . ?
N41 C61 C62 114.0(13) . . ?
O63 C62 C61 110.5(13) . . ?
C62 O63 K1 118.4(8) . . ?
C62 O63 C64 111.4(10) . . ?
C64 O63 K1 119.1(8) . . ?
O63 C64 C65 109.9(13) . . ?
O66 C65 C64 109.6(13) . . ?
C65 O66 K1 114.2(7) . . ?
C65 O66 C67 111.6(10) . . ?
C67 O66 K1 120.4(7) . . ?
O66 C67 C68 109.0(10) . . ?
N42 C68 C67 114.5(12) . . ?
C41A N41A K1 107.6(7) . . ?
C41A N41A C51A 110.1(12) . . ?
C51A N41A K1 109.0(8) . . ?
C61A N41A K1 111.3(7) . . ?
C61A N41A C41A 109.7(12) . . ?
C61A N41A C51A 109.1(11) . . ?
C48A N42A K1 107.8(7) . . ?
C48A N42A C58A 107.2(12) . . ?
C48A N42A C68A 112.1(13) . . ?
C58A N42A K1 113.8(9) . . ?
C58A N42A C68A 109.8(10) . . ?
C68A N42A K1 106.3(7) . . ?
N41A C41A C42A 115.3(12) . . ?
O43A C42A C41A 110.2(11) . . ?
C42A O43A K1 120.9(7) . . ?
C42A O43A C44A 113.5(10) . . ?
C44A O43A K1 115.5(7) . . ?
O43A C44A C45A 109.7(11) . . ?
O46A C45A C44A 109.8(11) . . ?
C45A O46A K1 114.4(7) . . ?
C47A O46A K1 116.4(7) . . ?
C47A O46A C45A 109.2(11) . . ?
O46A C47A C48A 108.4(13) . . ?
N42A C48A C47A 114.9(12) . . ?
N41A C51A C52A 116.6(12) . . ?
O53A C52A C51A 109.5(12) . . ?
C52A O53A K1 121.4(9) . . ?
C54A O53A K1 116.6(11) . . ?
C54A O53A C52A 116.8(13) . . ?
C55A C54A O53A 127.9(19) . . ?
C54A C55A O56A 117.5(17) . . ?
C55A O56A K1 119.1(10) . . ?
C57A O56A K1 110.6(11) . . ?
C57A O56A C55A 122.2(14) . . ?
O56A C57A C58A 114.6(18) . . ?
C57A C58A N42A 111.3(16) . . ?
N41A C61A C62A 114.2(13) . . ?
O63A C62A C61A 110.7(13) . . ?
C62A O63A K1 118.5(8) . . ?
C62A O63A C64A 109.6(10) . . ?
C64A O63A K1 113.8(9) . . ?
O63A C64A C65A 109.5(13) . . ?
O66A C65A C64A 109.3(13) . . ?
C65A O66A K1 118.9(8) . . ?
C65A O66A C67A 111.1(10) . . ?
C67A O66A K1 118.6(8) . . ?
O66A C67A C68A 108.5(10) . . ?
N42A C68A C67A 113.8(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
