# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_17104
_database_code_depnum_ccdc_archive 'CCDC 2083580'
loop_
_audit_author_name
_audit_author_address
'Maren Pink' 'Indiana University'
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H26 Cl2 P2 Pt, C H2 Cl2'
_chemical_formula_sum            'C35 H28 Cl4 P2 Pt'
_chemical_formula_weight         847.40

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9321(4)
_cell_length_b                   25.8402(11)
_cell_length_c                   16.2519(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.622(2)
_cell_angle_gamma                90
_cell_volume                     3733.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    253(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.43

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.152
_shelx_estimated_absorpt_T_min   0.324
_shelx_estimated_absorpt_T_max   0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4735
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      253(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_details      
'0.50 degree frames measured for 7 seconds each'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 83.33
_diffrn_reflns_number            36500
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.485
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8547
_reflns_number_gt                7052
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_cell_refinement       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'APEX II v2014.11-0 (Bruker, 2014)'
_computing_structure_solution    'SHELX (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2016)'
_computing_publication_material  'SHELXTL (Bruker, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0588P)²+18.5772P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intr
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8547
_refine_ls_number_parameters     410
_refine_ls_number_restraints     205
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1265
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Cl1S Cl 0.2630(14) 0.4458(4) 0.2963(6) 0.113(2) Uani 0.419(3) 1 d D U P A 1
C1S C 0.234(3) 0.3952(6) 0.2336(8) 0.108(4) Uani 0.419(3) 1 d D U P A 1
H1SA H 0.1852 0.3688 0.2642 0.130 Uiso 0.419(3) 1 calc R U P A 1
H2SB H 0.3319 0.3817 0.2241 0.130 Uiso 0.419(3) 1 calc R U P A 1
Cl2S Cl 0.1354(11) 0.3998(4) 0.1416(5) 0.103(2) Uani 0.419(3) 1 d D U P A 1
Cl1D Cl 0.322(3) 0.4346(8) 0.3056(13) 0.113(2) Uani 0.183(3) 1 d D U P B 2
C1D C 0.239(3) 0.3918(9) 0.2398(16) 0.108(4) Uani 0.183(3) 1 d D U P B 2
H1DA H 0.2085 0.3630 0.2726 0.130 Uiso 0.183(3) 1 calc R U P B 2
H2DB H 0.3155 0.3788 0.2069 0.130 Uiso 0.183(3) 1 calc R U P B 2
Cl2D Cl 0.091(2) 0.4071(10) 0.1742(11) 0.103(2) Uani 0.183(3) 1 d D U P B 2
Cl1E Cl 0.6583(17) 0.4128(7) 0.3584(10) 0.113(2) Uani 0.197(3) 1 d D U P C 3
C1E C 0.8385(19) 0.4262(17) 0.3851(12) 0.108(4) Uani 0.197(3) 1 d D U P C 3
H1EA H 0.8948 0.3950 0.3754 0.130 Uiso 0.197(3) 1 calc R U P C 3
H2EB H 0.8678 0.4519 0.3462 0.130 Uiso 0.197(3) 1 calc R U P C 3
Cl2E Cl 0.9001(18) 0.4471(7) 0.4791(9) 0.103(2) Uani 0.197(3) 1 d D U P C 3
Cl1F Cl 0.716(2) 0.4549(7) 0.3625(11) 0.113(2) Uani 0.201(3) 1 d D U P D 4
C1F C 0.818(7) 0.4052(15) 0.398(2) 0.108(4) Uani 0.201(3) 1 d D U P D 4
H1FA H 0.8966 0.3993 0.3624 0.130 Uiso 0.201(3) 1 calc R U P D 4
H2FB H 0.7543 0.3746 0.3956 0.130 Uiso 0.201(3) 1 calc R U P D 4
Cl2F Cl 0.896(2) 0.4123(8) 0.4947(11) 0.103(2) Uani 0.201(3) 1 d D U P D 4
Pt1 Pt 0.89761(3) 0.78047(2) 0.68375(2) 0.02526(9) Uani 1 1 d . . . . .
Cl1 Cl 0.7879(2) 0.74715(8) 0.79837(11) 0.0450(4) Uani 1 1 d . . . . .
Cl2 Cl 0.9072(2) 0.69698(7) 0.62635(12) 0.0427(4) Uani 1 1 d . . . . .
P1 P 0.89290(18) 0.86044(6) 0.73258(10) 0.0263(3) Uani 1 1 d . . . . .
P2 P 1.01294(18) 0.81051(6) 0.57878(10) 0.0252(3) Uani 1 1 d . . . . .
C1 C 0.9855(7) 0.9024(2) 0.6646(4) 0.0296(13) Uani 1 1 d . . . . .
C2 C 1.0102(8) 0.9542(3) 0.6804(4) 0.0368(15) Uani 1 1 d . . . . .
H2 H 0.9709 0.9694 0.7255 0.044 Uiso 1 1 calc R U . . .
C3 C 1.0939(9) 0.9847(3) 0.6293(5) 0.0398(16) Uani 1 1 d . . . . .
C4 C 1.1228(11) 1.0381(3) 0.6472(6) 0.054(2) Uani 1 1 d . . . . .
H4 H 1.0815 1.0541 0.6909 0.065 Uiso 1 1 calc R U . . .
C5 C 1.2132(13) 1.0655(4) 0.5983(7) 0.071(3) Uani 1 1 d . . . . .
H5 H 1.2348 1.1000 0.6109 0.085 Uiso 1 1 calc R U . . .
C6 C 1.2725(12) 1.0431(4) 0.5311(6) 0.064(3) Uani 1 1 d . . . . .
H6 H 1.3336 1.0625 0.4996 0.077 Uiso 1 1 calc R U . . .
C7 C 1.2417(10) 0.9929(4) 0.5111(5) 0.056(2) Uani 1 1 d . . . . .
H7 H 1.2791 0.9786 0.4647 0.067 Uiso 1 1 calc R U . . .
C8 C 1.1531(8) 0.9618(3) 0.5600(4) 0.0383(16) Uani 1 1 d . . . . .
C9 C 1.1259(8) 0.9085(3) 0.5439(4) 0.0364(15) Uani 1 1 d . . . . .
H9 H 1.1633 0.8931 0.4984 0.044 Uiso 1 1 calc R U . . .
C10 C 1.0448(7) 0.8792(2) 0.5948(4) 0.0286(13) Uani 1 1 d . . . . .
C11 C 0.7087(7) 0.8881(3) 0.7412(4) 0.0359(15) Uani 1 1 d . . . . .
C12 C 0.6268(10) 0.8698(4) 0.8029(6) 0.068(3) Uani 1 1 d . . . . .
H12 H 0.6664 0.8440 0.8385 0.082 Uiso 1 1 calc R U . . .
C13 C 0.4829(12) 0.8904(5) 0.8116(8) 0.084(4) Uani 1 1 d . . . . .
H13 H 0.4292 0.8787 0.8542 0.101 Uiso 1 1 calc R U . . .
C14 C 0.4224(11) 0.9268(5) 0.7592(8) 0.080(3) Uani 1 1 d . . . . .
H14 H 0.3272 0.9401 0.7653 0.096 Uiso 1 1 calc R U . . .
C15 C 0.5017(12) 0.9441(5) 0.6974(8) 0.083(3) Uani 1 1 d . . . . .
H15 H 0.4599 0.9691 0.6610 0.099 Uiso 1 1 calc R U . . .
C16 C 0.6465(9) 0.9246(4) 0.6877(6) 0.052(2) Uani 1 1 d . . . . .
H16 H 0.6993 0.9365 0.6450 0.063 Uiso 1 1 calc R U . . .
C17 C 0.9955(8) 0.8700(3) 0.8333(4) 0.0325(14) Uani 1 1 d . . . . .
C18 C 1.1089(8) 0.8353(3) 0.8603(4) 0.0379(16) Uani 1 1 d . . . . .
H18 H 1.1290 0.8072 0.8274 0.045 Uiso 1 1 calc R U . . .
C19 C 1.1907(9) 0.8423(3) 0.9351(5) 0.0467(18) Uani 1 1 d . . . . .
H19 H 1.2641 0.8183 0.9535 0.056 Uiso 1 1 calc R U . . .
C20 C 1.1660(12) 0.8837(4) 0.9824(5) 0.061(2) Uani 1 1 d . . . . .
H20 H 1.2248 0.8887 1.0322 0.073 Uiso 1 1 calc R U . . .
C21 C 1.0519(13) 0.9193(4) 0.9570(6) 0.072(3) Uani 1 1 d . . . . .
H21 H 1.0350 0.9479 0.9896 0.086 Uiso 1 1 calc R U . . .
C22 C 0.9658(11) 0.9112(3) 0.8837(5) 0.058(2) Uani 1 1 d . . . . .
H22 H 0.8868 0.9336 0.8676 0.070 Uiso 1 1 calc R U . . .
C23 C 1.1972(7) 0.7818(2) 0.5758(4) 0.0291(13) Uani 1 1 d . . . . .
C24 C 1.2191(9) 0.7387(3) 0.5267(5) 0.0470(19) Uani 1 1 d . . . . .
H24 H 1.1408 0.7261 0.4902 0.056 Uiso 1 1 calc R U . . .
C25 C 1.3595(10) 0.7147(4) 0.5328(6) 0.060(2) Uani 1 1 d . . . . .
H25 H 1.3750 0.6860 0.5002 0.072 Uiso 1 1 calc R U . . .
C26 C 1.4756(9) 0.7333(3) 0.5870(6) 0.050(2) Uani 1 1 d . . . . .
H26 H 1.5693 0.7173 0.5906 0.060 Uiso 1 1 calc R U . . .
C27 C 1.4530(9) 0.7754(3) 0.6355(6) 0.050(2) Uani 1 1 d . . . . .
H27 H 1.5310 0.7875 0.6726 0.060 Uiso 1 1 calc R U . . .
C28 C 1.3157(8) 0.7998(3) 0.6297(5) 0.0406(16) Uani 1 1 d . . . . .
H28 H 1.3021 0.8287 0.6622 0.049 Uiso 1 1 calc R U . . .
C29 C 0.9101(7) 0.8038(2) 0.4781(4) 0.0288(13) Uani 1 1 d . . . . .
C30 C 0.9816(9) 0.8050(3) 0.4050(4) 0.0457(18) Uani 1 1 d . . . . .
H30 H 1.0855 0.8085 0.4070 0.055 Uiso 1 1 calc R U . . .
C31 C 0.8951(12) 0.8008(4) 0.3298(5) 0.058(2) Uani 1 1 d . . . . .
H31 H 0.9425 0.8006 0.2813 0.070 Uiso 1 1 calc R U . . .
C32 C 0.7443(12) 0.7972(3) 0.3250(6) 0.058(2) Uani 1 1 d . . . . .
H32 H 0.6887 0.7952 0.2737 0.070 Uiso 1 1 calc R U . . .
C33 C 0.6713(10) 0.7963(3) 0.3970(6) 0.054(2) Uani 1 1 d . . . . .
H33 H 0.5671 0.7933 0.3937 0.065 Uiso 1 1 calc R U . . .
C34 C 0.7540(8) 0.7999(3) 0.4732(5) 0.0349(15) Uani 1 1 d . . . . .
H34 H 0.7054 0.7997 0.5213 0.042 Uiso 1 1 calc R U . . .


_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
Cl1S C1S 1.662(9) . ?
C1S Cl2S 1.662(9) . ?
C1S H1SA 0.9700 . ?
C1S H2SB 0.9700 . ?
Cl1D C1D 1.662(9) . ?
C1D Cl2D 1.662(9) . ?
C1D H1DA 0.9700 . ?
C1D H2DB 0.9700 . ?
Cl1E C1E 1.662(9) . ?
C1E Cl2E 1.662(9) . ?
C1E H1EA 0.9700 . ?
C1E H2EB 0.9700 . ?
Cl1F C1F 1.647(18) . ?
C1F Cl2F 1.663(18) . ?
C1F H1FA 0.9700 . ?
C1F H2FB 0.9700 . ?
Pt1 P1 2.2154(16) . ?
Pt1 P2 2.2177(16) . ?
Pt1 Cl1 2.3516(17) . ?
Pt1 Cl2 2.3554(18) . ?
P1 C1 1.806(7) . ?
P1 C11 1.813(7) . ?
P1 C17 1.813(7) . ?
P2 C29 1.805(7) . ?
P2 C23 1.810(7) . ?
P2 C10 1.813(6) . ?
C1 C2 1.377(9) . ?
C1 C10 1.430(9) . ?
C2 C3 1.410(10) . ?
C2 H2 0.9300 . ?
C3 C8 1.420(11) . ?
C3 C4 1.428(10) . ?
C4 C5 1.382(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.359(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.424(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.418(10) . ?
C9 C10 1.379(9) . ?
C9 H9 0.9300 . ?
C11 C16 1.362(11) . ?
C11 C12 1.382(11) . ?
C12 C13 1.411(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.346(16) . ?
C13 H13 0.9300 . ?
C14 C15 1.360(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.411(13) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.385(10) . ?
C17 C18 1.391(10) . ?
C18 C19 1.367(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.347(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.405(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(12) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.387(10) . ?
C23 C24 1.395(10) . ?
C24 C25 1.393(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.369(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.374(11) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.393(9) . ?
C29 C30 1.403(9) . ?
C30 C31 1.384(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.345(14) . ?
C31 H31 0.9300 . ?
C32 C33 1.394(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(11) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?

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
Cl1S C1S Cl2S 122.2(10) . . ?
Cl1S C1S H1SA 106.8 . . ?
Cl2S C1S H1SA 106.8 . . ?
Cl1S C1S H2SB 106.8 . . ?
Cl2S C1S H2SB 106.8 . . ?
H1SA C1S H2SB 106.6 . . ?
Cl1D C1D Cl2D 122.1(10) . . ?
Cl1D C1D H1DA 106.8 . . ?
Cl2D C1D H1DA 106.8 . . ?
Cl1D C1D H2DB 106.8 . . ?
Cl2D C1D H2DB 106.8 . . ?
H1DA C1D H2DB 106.6 . . ?
Cl2E C1E Cl1E 122.1(10) . . ?
Cl2E C1E H1EA 106.8 . . ?
Cl1E C1E H1EA 106.8 . . ?
Cl2E C1E H2EB 106.8 . . ?
Cl1E C1E H2EB 106.8 . . ?
H1EA C1E H2EB 106.6 . . ?
Cl1F C1F Cl2F 114.4(19) . . ?
Cl1F C1F H1FA 108.7 . . ?
Cl2F C1F H1FA 108.7 . . ?
Cl1F C1F H2FB 108.7 . . ?
Cl2F C1F H2FB 108.7 . . ?
H1FA C1F H2FB 107.6 . . ?
P1 Pt1 P2 88.61(6) . . ?
P1 Pt1 Cl1 91.93(7) . . ?
P2 Pt1 Cl1 176.94(7) . . ?
P1 Pt1 Cl2 177.35(6) . . ?
P2 Pt1 Cl2 88.75(6) . . ?
Cl1 Pt1 Cl2 90.72(7) . . ?
C1 P1 C11 106.5(3) . . ?
C1 P1 C17 104.4(3) . . ?
C11 P1 C17 105.0(3) . . ?
C1 P1 Pt1 108.4(2) . . ?
C11 P1 Pt1 116.4(2) . . ?
C17 P1 Pt1 115.2(2) . . ?
C29 P2 C23 108.6(3) . . ?
C29 P2 C10 106.5(3) . . ?
C23 P2 C10 105.9(3) . . ?
C29 P2 Pt1 115.5(2) . . ?
C23 P2 Pt1 111.7(2) . . ?
C10 P2 Pt1 108.1(2) . . ?
C2 C1 C10 119.4(6) . . ?
C2 C1 P1 123.0(5) . . ?
C10 C1 P1 117.5(5) . . ?
C1 C2 C3 121.1(7) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C8 119.7(6) . . ?
C2 C3 C4 121.0(7) . . ?
C8 C3 C4 119.3(7) . . ?
C5 C4 C3 118.9(9) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.8(8) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 120.2(8) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 121.1(9) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C3 118.7(6) . . ?
C9 C8 C7 122.6(7) . . ?
C3 C8 C7 118.6(7) . . ?
C10 C9 C8 120.8(6) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C1 120.2(6) . . ?
C9 C10 P2 122.4(5) . . ?
C1 C10 P2 117.3(5) . . ?
C16 C11 C12 119.3(7) . . ?
C16 C11 P1 122.7(6) . . ?
C12 C11 P1 118.0(6) . . ?
C11 C12 C13 119.7(10) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.9(10) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.3(9) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 121.0(10) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C15 119.7(9) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C22 C17 C18 119.0(7) . . ?
C22 C17 P1 122.0(6) . . ?
C18 C17 P1 119.0(5) . . ?
C19 C18 C17 120.3(7) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 120.6(8) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.4(8) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 119.1(8) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C17 120.5(9) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C28 C23 C24 119.2(7) . . ?
C28 C23 P2 119.0(5) . . ?
C24 C23 P2 121.4(5) . . ?
C25 C24 C23 119.4(8) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 120.4(8) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 120.0(8) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.4(8) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 120.7(7) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C34 C29 C30 119.3(6) . . ?
C34 C29 P2 118.4(5) . . ?
C30 C29 P2 122.2(5) . . ?
C31 C30 C29 119.0(8) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C32 C31 C30 121.7(9) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 120.1(8) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 119.9(8) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C29 120.0(7) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?

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
C11 P1 C1 C2 58.3(7) . . . . ?
C17 P1 C1 C2 -52.5(7) . . . . ?
Pt1 P1 C1 C2 -175.8(5) . . . . ?
C11 P1 C1 C10 -126.4(5) . . . . ?
C17 P1 C1 C10 122.8(5) . . . . ?
Pt1 P1 C1 C10 -0.5(6) . . . . ?
C10 C1 C2 C3 -0.5(10) . . . . ?
P1 C1 C2 C3 174.7(6) . . . . ?
C1 C2 C3 C8 0.5(11) . . . . ?
C1 C2 C3 C4 -178.2(7) . . . . ?
C2 C3 C4 C5 176.0(8) . . . . ?
C8 C3 C4 C5 -2.7(12) . . . . ?
C3 C4 C5 C6 2.0(15) . . . . ?
C4 C5 C6 C7 0.5(16) . . . . ?
C5 C6 C7 C8 -2.3(15) . . . . ?
C2 C3 C8 C9 0.1(11) . . . . ?
C4 C3 C8 C9 178.8(7) . . . . ?
C2 C3 C8 C7 -177.8(7) . . . . ?
C4 C3 C8 C7 1.0(11) . . . . ?
C6 C7 C8 C9 -176.2(9) . . . . ?
C6 C7 C8 C3 1.6(13) . . . . ?
C3 C8 C9 C10 -0.5(11) . . . . ?
C7 C8 C9 C10 177.2(7) . . . . ?
C8 C9 C10 C1 0.5(11) . . . . ?
C8 C9 C10 P2 -177.8(5) . . . . ?
C2 C1 C10 C9 0.0(10) . . . . ?
P1 C1 C10 C9 -175.4(5) . . . . ?
C2 C1 C10 P2 178.4(5) . . . . ?
P1 C1 C10 P2 2.9(7) . . . . ?
C29 P2 C10 C9 -61.0(6) . . . . ?
C23 P2 C10 C9 54.5(6) . . . . ?
Pt1 P2 C10 C9 174.4(5) . . . . ?
C29 P2 C10 C1 120.7(5) . . . . ?
C23 P2 C10 C1 -123.8(5) . . . . ?
Pt1 P2 C10 C1 -4.0(6) . . . . ?
C1 P1 C11 C16 15.8(8) . . . . ?
C17 P1 C11 C16 126.2(7) . . . . ?
Pt1 P1 C11 C16 -105.1(7) . . . . ?
C1 P1 C11 C12 -166.7(7) . . . . ?
C17 P1 C11 C12 -56.3(8) . . . . ?
Pt1 P1 C11 C12 72.4(7) . . . . ?
C16 C11 C12 C13 -2.4(15) . . . . ?
P1 C11 C12 C13 180.0(9) . . . . ?
C11 C12 C13 C14 1.7(19) . . . . ?
C12 C13 C14 C15 -0.4(19) . . . . ?
C13 C14 C15 C16 -0.3(18) . . . . ?
C12 C11 C16 C15 1.8(14) . . . . ?
P1 C11 C16 C15 179.3(8) . . . . ?
C14 C15 C16 C11 -0.4(16) . . . . ?
C1 P1 C17 C22 82.6(7) . . . . ?
C11 P1 C17 C22 -29.2(8) . . . . ?
Pt1 P1 C17 C22 -158.7(6) . . . . ?
C1 P1 C17 C18 -96.6(6) . . . . ?
C11 P1 C17 C18 151.5(6) . . . . ?
Pt1 P1 C17 C18 22.1(6) . . . . ?
C22 C17 C18 C19 -0.9(11) . . . . ?
P1 C17 C18 C19 178.4(6) . . . . ?
C17 C18 C19 C20 -2.0(12) . . . . ?
C18 C19 C20 C21 2.3(15) . . . . ?
C19 C20 C21 C22 0.3(17) . . . . ?
C20 C21 C22 C17 -3.2(16) . . . . ?
C18 C17 C22 C21 3.5(14) . . . . ?
P1 C17 C22 C21 -175.8(8) . . . . ?
C29 P2 C23 C28 153.2(6) . . . . ?
C10 P2 C23 C28 39.2(6) . . . . ?
Pt1 P2 C23 C28 -78.3(6) . . . . ?
C29 P2 C23 C24 -33.5(7) . . . . ?
C10 P2 C23 C24 -147.5(6) . . . . ?
Pt1 P2 C23 C24 95.0(6) . . . . ?
C28 C23 C24 C25 -0.1(12) . . . . ?
P2 C23 C24 C25 -173.4(7) . . . . ?
C23 C24 C25 C26 0.2(14) . . . . ?
C24 C25 C26 C27 0.4(15) . . . . ?
C25 C26 C27 C28 -1.0(14) . . . . ?
C26 C27 C28 C23 1.1(13) . . . . ?
C24 C23 C28 C27 -0.6(12) . . . . ?
P2 C23 C28 C27 172.9(6) . . . . ?
C23 P2 C29 C34 150.5(5) . . . . ?
C10 P2 C29 C34 -95.8(6) . . . . ?
Pt1 P2 C29 C34 24.1(6) . . . . ?
C23 P2 C29 C30 -32.9(7) . . . . ?
C10 P2 C29 C30 80.8(7) . . . . ?
Pt1 P2 C29 C30 -159.2(5) . . . . ?
C34 C29 C30 C31 -1.8(12) . . . . ?
P2 C29 C30 C31 -178.4(7) . . . . ?
C29 C30 C31 C32 1.9(14) . . . . ?
C30 C31 C32 C33 -1.4(15) . . . . ?
C31 C32 C33 C34 0.8(13) . . . . ?
C32 C33 C34 C29 -0.8(12) . . . . ?
C30 C29 C34 C33 1.2(11) . . . . ?
P2 C29 C34 C33 178.0(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1S H1SA Cl2 0.97 2.65 3.61(2) 168.2 3_666
C1D H1DA Cl2 0.97 2.55 3.50(3) 166.8 3_666
C1E H1EA Cl2 0.97 2.96 3.92(4) 170.4 3_766
C12 H12 Cl1 0.93 2.83 3.484(11) 128.4 .

_refine_diff_density_max         1.638
_refine_diff_density_min         -1.953
_refine_diff_density_rms         0.177

####################################################################### 
# 
# 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_17125
_database_code_depnum_ccdc_archive 'CCDC 2083581'
loop_
_audit_author_name
_audit_author_address
'Maren Pink' 'Indiana University'
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H40 O2 P2, C H2 Cl2'
_chemical_formula_sum            'C43 H42 Cl2 O2 P2'
_chemical_formula_weight         723.60

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.7241(4)
_cell_length_b                   18.1674(9)
_cell_length_c                   24.8336(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.885(2)
_cell_angle_gamma                90
_cell_volume                     3935.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9803
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      30.11

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.310
_exptl_absorpt_coefficient_mu    0.281
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_details      
'0.50 degree frames measured for 5 seconds each'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 83.33
_diffrn_reflns_number            36046
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.389
_diffrn_reflns_theta_max         30.146
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11598
_reflns_number_gt                9575
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_cell_refinement       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'APEX II v2014.11-0 (Bruker, 2014)'
_computing_structure_solution    'SHELX (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2016)'
_computing_publication_material  'SHELXTL (Bruker, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²+2.4590P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11598
_refine_ls_number_parameters     475
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1220
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
P1 P 0.49120(4) 0.07887(2) 0.22763(2) 0.01907(8) Uani 1 1 d . . . . .
P2 P 0.48906(4) 0.28681(2) 0.02611(2) 0.01794(8) Uani 1 1 d . . . . .
O1 O 0.45100(13) 0.15505(6) 0.24333(5) 0.0279(2) Uani 1 1 d . . . . .
O2 O 0.46161(12) 0.32326(6) -0.02665(4) 0.0249(2) Uani 1 1 d . . . . .
C1 C 0.42716(17) 0.05307(9) 0.16273(6) 0.0248(3) Uani 1 1 d . . . . .
C2 C 0.38181(17) 0.03572(8) 0.11864(6) 0.0236(3) Uani 1 1 d . . . . .
C3 C 0.32438(17) 0.01183(8) 0.06717(6) 0.0230(3) Uani 1 1 d . . . . .
C4 C 0.2744(2) -0.06081(9) 0.06044(7) 0.0323(3) Uani 1 1 d . . . . .
H4 H 0.2790 -0.0939 0.0900 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2185(3) -0.08477(10) 0.01117(8) 0.0423(4) Uani 1 1 d . . . . .
H5 H 0.1842 -0.1341 0.0071 0.051 Uiso 1 1 calc R U . . .
C6 C 0.2125(3) -0.03720(12) -0.03214(8) 0.0499(5) Uani 1 1 d . . . . .
H6 H 0.1746 -0.0541 -0.0660 0.060 Uiso 1 1 calc R U . . .
C7 C 0.2614(3) 0.03500(10) -0.02664(7) 0.0398(4) Uani 1 1 d . . . . .
H7 H 0.2563 0.0674 -0.0566 0.048 Uiso 1 1 calc R U . . .
C8 C 0.31827(18) 0.06034(8) 0.02301(6) 0.0238(3) Uani 1 1 d . . . . .
C9 C 0.37100(17) 0.13464(8) 0.02756(6) 0.0223(3) Uani 1 1 d . . . . .
C10 C 0.41545(16) 0.19696(8) 0.02967(6) 0.0221(3) Uani 1 1 d . . . . .
C11 C 0.41048(15) 0.01093(8) 0.27139(5) 0.0186(2) Uani 1 1 d . . . . .
C12 C 0.37486(17) 0.03323(8) 0.32344(6) 0.0237(3) Uani 1 1 d . . . . .
H12 H 0.3952 0.0824 0.3344 0.028 Uiso 1 1 calc R U . . .
C13 C 0.30976(19) -0.01590(9) 0.35959(6) 0.0274(3) Uani 1 1 d . . . . .
C14 C 0.28068(18) -0.08746(9) 0.34241(6) 0.0271(3) Uani 1 1 d . . . . .
H14 H 0.2343 -0.1211 0.3665 0.033 Uiso 1 1 calc R U . . .
C15 C 0.31756(18) -0.11137(8) 0.29082(6) 0.0245(3) Uani 1 1 d . . . . .
C16 C 0.38306(16) -0.06153(8) 0.25543(6) 0.0214(3) Uani 1 1 d . . . . .
H16 H 0.4093 -0.0769 0.2202 0.026 Uiso 1 1 calc R U . . .
C17 C 0.2705(3) 0.00798(12) 0.41581(8) 0.0461(5) Uani 1 1 d . . . . .
H17A H 0.1589 0.0080 0.4198 0.069 Uiso 1 1 calc R U . . .
H17B H 0.3102 0.0577 0.4223 0.069 Uiso 1 1 calc R U . . .
H17C H 0.3168 -0.0262 0.4419 0.069 Uiso 1 1 calc R U . . .
C18 C 0.2877(3) -0.18982(9) 0.27429(8) 0.0381(4) Uani 1 1 d . . . . .
H18A H 0.2614 -0.1916 0.2358 0.057 Uiso 1 1 calc R U . . .
H18B H 0.2025 -0.2096 0.2951 0.057 Uiso 1 1 calc R U . . .
H18C H 0.3799 -0.2194 0.2812 0.057 Uiso 1 1 calc R U . . .
C19 C 0.69460(15) 0.06316(8) 0.22755(6) 0.0205(3) Uani 1 1 d . . . . .
C20 C 0.78466(17) 0.10895(8) 0.25992(6) 0.0234(3) Uani 1 1 d . . . . .
H20 H 0.7386 0.1484 0.2788 0.028 Uiso 1 1 calc R U . . .
C21 C 0.94226(17) 0.09710(9) 0.26471(7) 0.0275(3) Uani 1 1 d . . . . .
C22 C 1.00545(17) 0.03858(10) 0.23684(7) 0.0303(3) Uani 1 1 d . . . . .
H22 H 1.1124 0.0296 0.2405 0.036 Uiso 1 1 calc R U . . .
C23 C 0.91789(18) -0.00741(9) 0.20376(7) 0.0290(3) Uani 1 1 d . . . . .
C24 C 0.76043(17) 0.00527(9) 0.19936(6) 0.0247(3) Uani 1 1 d . . . . .
H24 H 0.6982 -0.0256 0.1772 0.030 Uiso 1 1 calc R U . . .
C25 C 1.0409(2) 0.14725(12) 0.29912(9) 0.0422(4) Uani 1 1 d . . . . .
H25A H 1.1368 0.1576 0.2806 0.063 Uiso 1 1 calc R U . . .
H25B H 1.0637 0.1232 0.3337 0.063 Uiso 1 1 calc R U . . .
H25C H 0.9861 0.1935 0.3055 0.063 Uiso 1 1 calc R U . . .
C26 C 0.9914(2) -0.06901(12) 0.17278(9) 0.0453(5) Uani 1 1 d . . . . .
H26A H 1.0749 -0.0904 0.1945 0.068 Uiso 1 1 calc R U . . .
H26B H 1.0323 -0.0497 0.1391 0.068 Uiso 1 1 calc R U . . .
H26C H 0.9147 -0.1070 0.1647 0.068 Uiso 1 1 calc R U . . .
C27 C 0.69014(15) 0.27440(7) 0.04057(6) 0.0186(2) Uani 1 1 d D . . . .
C28 C 0.7898(11) 0.3101(11) 0.0066(6) 0.0293(16) Uani 0.68(2) 1 d D . P A 1
H28 H 0.7506 0.3420 -0.0207 0.035 Uiso 0.68(2) 1 calc R U P A 1
C29 C 0.9473(12) 0.300(3) 0.0121(14) 0.0428(10) Uani 0.68(2) 1 d D . P A 1
C30 C 1.0020(11) 0.2586(12) 0.0555(7) 0.0329(18) Uani 0.68(2) 1 d D . P A 1
H30 H 1.1095 0.2549 0.0614 0.040 Uiso 0.68(2) 1 calc R U P A 1
C31 C 0.90420(17) 0.22280(8) 0.09061(6) 0.0228(3) Uani 0.68(2) 1 d D . P A 1
C32 C 0.74685(16) 0.23157(8) 0.08304(6) 0.0209(3) Uani 0.68(2) 1 d D . P A 1
H32 H 0.6778 0.2083 0.1069 0.025 Uiso 0.68(2) 1 calc R U P A 1
C33 C 1.0564(13) 0.3410(9) -0.0239(5) 0.082(4) Uani 0.68(2) 1 d D . P A 1
H33A H 1.0120 0.3445 -0.0603 0.122 Uiso 0.68(2) 1 calc R U P A 1
H33B H 1.1542 0.3146 -0.0252 0.122 Uiso 0.68(2) 1 calc R U P A 1
H33C H 1.0736 0.3905 -0.0095 0.122 Uiso 0.68(2) 1 calc R U P A 1
C34 C 0.9693(2) 0.17621(11) 0.13556(7) 0.0344(4) Uani 0.68(2) 1 d D . P A 1
H34A H 0.8884 0.1447 0.1499 0.052 Uiso 0.68(2) 1 calc R U P A 1
H34B H 1.0096 0.2081 0.1642 0.052 Uiso 0.68(2) 1 calc R U P A 1
H34C H 1.0521 0.1454 0.1218 0.052 Uiso 0.68(2) 1 calc R U P A 1
C28D C 0.791(2) 0.303(2) 0.0035(13) 0.0293(16) Uani 0.32(2) 1 d D . P A 2
H28D H 0.7517 0.3271 -0.0279 0.035 Uiso 0.32(2) 1 calc R U P A 2
C29D C 0.949(2) 0.298(6) 0.012(3) 0.0428(10) Uani 0.32(2) 1 d D . P A 2
C30D C 1.003(2) 0.252(3) 0.0528(15) 0.0329(18) Uani 0.32(2) 1 d D . P A 2
H30D H 1.1090 0.2410 0.0550 0.040 Uiso 0.32(2) 1 calc R U P A 2
C31D C 0.90420(17) 0.22280(8) 0.09061(6) 0.0228(3) Uani 0.32(2) 1 d D . P A 2
C32D C 0.74685(16) 0.23157(8) 0.08304(6) 0.0209(3) Uani 0.32(2) 1 d D . P A 2
H32D H 0.6778 0.2083 0.1069 0.025 Uiso 0.32(2) 1 calc R U P A 2
C33D C 1.054(3) 0.3204(19) -0.0333(11) 0.082(4) Uani 0.32(2) 1 d D . P A 2
H33D H 1.0827 0.2768 -0.0541 0.122 Uiso 0.32(2) 1 calc R U P A 2
H33E H 1.1470 0.3431 -0.0179 0.122 Uiso 0.32(2) 1 calc R U P A 2
H33F H 1.0017 0.3558 -0.0569 0.122 Uiso 0.32(2) 1 calc R U P A 2
C34D C 0.9693(2) 0.17621(11) 0.13556(7) 0.0344(4) Uani 0.32(2) 1 d D . P A 2
H34D H 0.9774 0.1251 0.1234 0.052 Uiso 0.32(2) 1 calc R U P A 2
H34E H 0.9016 0.1787 0.1666 0.052 Uiso 0.32(2) 1 calc R U P A 2
H34F H 1.0712 0.1945 0.1459 0.052 Uiso 0.32(2) 1 calc R U P A 2
C35 C 0.40015(15) 0.33587(8) 0.07998(6) 0.0195(2) Uani 1 1 d . . . . .
C36 C 0.36340(19) 0.40905(8) 0.06940(6) 0.0265(3) Uani 1 1 d . . . . .
H36 H 0.3870 0.4300 0.0355 0.032 Uiso 1 1 calc R U . . .
C37 C 0.2922(2) 0.45170(9) 0.10829(7) 0.0315(3) Uani 1 1 d . . . . .
C38 C 0.2580(2) 0.41966(9) 0.15728(7) 0.0293(3) Uani 1 1 d . . . . .
H38 H 0.2090 0.4485 0.1839 0.035 Uiso 1 1 calc R U . . .
C39 C 0.29313(17) 0.34632(8) 0.16874(6) 0.0242(3) Uani 1 1 d . . . . .
C40 C 0.36558(16) 0.30454(8) 0.12952(6) 0.0214(3) Uani 1 1 d . . . . .
H40 H 0.3914 0.2546 0.1366 0.026 Uiso 1 1 calc R U . . .
C41 C 0.2534(3) 0.53101(11) 0.09640(9) 0.0543(6) Uani 1 1 d . . . . .
H41A H 0.2015 0.5526 0.1274 0.081 Uiso 1 1 calc R U . . .
H41B H 0.1857 0.5336 0.0646 0.081 Uiso 1 1 calc R U . . .
H41C H 0.3478 0.5584 0.0895 0.081 Uiso 1 1 calc R U . . .
C42 C 0.2534(2) 0.31386(11) 0.22240(7) 0.0377(4) Uani 1 1 d . . . . .
H42A H 0.2859 0.2622 0.2237 0.057 Uiso 1 1 calc R U . . .
H42B H 0.1423 0.3167 0.2274 0.057 Uiso 1 1 calc R U . . .
H42C H 0.3059 0.3414 0.2511 0.057 Uiso 1 1 calc R U . . .
Cl1S Cl 0.58803(12) 0.82800(4) 0.13318(3) 0.0653(3) Uani 0.9173(17) 1 d D . P B
1
C1S C 0.4950(4) 0.74257(12) 0.13912(10) 0.0480(6) Uani 0.9173(17) 1 d D . P B 1
H1SA H 0.5156 0.7218 0.1754 0.058 Uiso 0.9173(17) 1 calc R U P B 1
H1SB H 0.5355 0.7078 0.1121 0.058 Uiso 0.9173(17) 1 calc R U P B 1
Cl2S Cl 0.29464(11) 0.75347(4) 0.12898(3) 0.0588(2) Uani 0.9173(17) 1 d D . P B
1
Cl1D Cl 0.6824(14) 0.8049(5) 0.1292(3) 0.0653(3) Uani 0.0827(17) 1 d D . P B 2
C1D C 0.5560(18) 0.7315(11) 0.1367(14) 0.0480(6) Uani 0.0827(17) 1 d D . P B 2
H1DA H 0.5740 0.7066 0.1717 0.058 Uiso 0.0827(17) 1 calc R U P B 2
H1DB H 0.5691 0.6951 0.1075 0.058 Uiso 0.0827(17) 1 calc R U P B 2
Cl2D Cl 0.3695(13) 0.7704(5) 0.1338(3) 0.0588(2) Uani 0.0827(17) 1 d D . P B 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
P1 O1 1.4815(11) . ?
P1 C1 1.7610(16) . ?
P1 C11 1.7956(14) . ?
P1 C19 1.7973(14) . ?
P2 O2 1.4842(11) . ?
P2 C10 1.7568(15) . ?
P2 C35 1.7937(14) . ?
P2 C27 1.7994(14) . ?
C1 C2 1.201(2) . ?
C2 C3 1.433(2) . ?
C3 C4 1.399(2) . ?
C3 C8 1.407(2) . ?
C4 C5 1.380(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.400(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.430(2) . ?
C9 C10 1.198(2) . ?
C11 C12 1.394(2) . ?
C11 C16 1.3944(19) . ?
C12 C13 1.393(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(2) . ?
C13 C17 1.506(2) . ?
C14 C15 1.395(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(2) . ?
C15 C18 1.505(2) . ?
C16 H16 0.9500 . ?
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 C20 1.391(2) . ?
C19 C24 1.392(2) . ?
C20 C21 1.395(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(2) . ?
C21 C25 1.509(2) . ?
C22 C23 1.392(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(2) . ?
C23 C26 1.507(2) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.383(6) . ?
C27 C28D 1.385(12) . ?
C27 C32D 1.3953(19) . ?
C27 C32 1.3953(19) . ?
C28 C29 1.392(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(7) . ?
C29 C33 1.514(11) . ?
C30 C31 1.391(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(2) . ?
C31 C34 1.505(2) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C28D C29D 1.392(14) . ?
C28D H28D 0.9500 . ?
C29D C30D 1.391(14) . ?
C29D C33D 1.52(2) . ?
C30D C31D 1.391(12) . ?
C30D H30D 0.9500 . ?
C31D C32D 1.392(2) . ?
C31D C34D 1.505(2) . ?
C32D H32D 0.9500 . ?
C33D H33D 0.9800 . ?
C33D H33E 0.9800 . ?
C33D H33F 0.9800 . ?
C34D H34D 0.9800 . ?
C34D H34E 0.9800 . ?
C34D H34F 0.9800 . ?
C35 C36 1.392(2) . ?
C35 C40 1.393(2) . ?
C36 C37 1.392(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(2) . ?
C37 C41 1.508(2) . ?
C38 C39 1.396(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(2) . ?
C39 C42 1.503(2) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Cl1S C1S 1.759(3) . ?
C1S Cl2S 1.773(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl1D C1D 1.743(15) . ?
C1D Cl2D 1.775(15) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?

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
O1 P1 C1 114.61(7) . . ?
O1 P1 C11 112.72(7) . . ?
C1 P1 C11 104.43(7) . . ?
O1 P1 C19 112.73(7) . . ?
C1 P1 C19 104.83(7) . . ?
C11 P1 C19 106.74(6) . . ?
O2 P2 C10 113.88(7) . . ?
O2 P2 C35 111.78(6) . . ?
C10 P2 C35 105.16(7) . . ?
O2 P2 C27 112.05(6) . . ?
C10 P2 C27 103.27(6) . . ?
C35 P2 C27 110.18(6) . . ?
C2 C1 P1 179.24(15) . . ?
C1 C2 C3 177.17(16) . . ?
C4 C3 C8 119.33(14) . . ?
C4 C3 C2 119.75(14) . . ?
C8 C3 C2 120.92(13) . . ?
C5 C4 C3 120.56(16) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.12(16) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.54(17) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C8 120.18(17) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 119.27(14) . . ?
C7 C8 C9 119.30(14) . . ?
C3 C8 C9 121.42(13) . . ?
C10 C9 C8 177.97(16) . . ?
C9 C10 P2 174.00(14) . . ?
C12 C11 C16 119.88(13) . . ?
C12 C11 P1 117.16(11) . . ?
C16 C11 P1 122.96(11) . . ?
C13 C12 C11 120.68(14) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 118.38(14) . . ?
C14 C13 C17 120.71(15) . . ?
C12 C13 C17 120.90(16) . . ?
C13 C14 C15 121.97(14) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 118.71(14) . . ?
C16 C15 C18 121.02(14) . . ?
C14 C15 C18 120.27(14) . . ?
C15 C16 C11 120.36(13) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.56(13) . . ?
C20 C19 P1 116.95(11) . . ?
C24 C19 P1 122.37(11) . . ?
C19 C20 C21 120.26(14) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 118.32(15) . . ?
C22 C21 C25 121.18(15) . . ?
C20 C21 C25 120.50(16) . . ?
C21 C22 C23 122.40(14) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C24 118.54(15) . . ?
C22 C23 C26 120.88(15) . . ?
C24 C23 C26 120.57(16) . . ?
C19 C24 C23 119.90(14) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28D C27 C32D 119.5(10) . . ?
C28 C27 C32 120.3(5) . . ?
C28 C27 P2 116.1(5) . . ?
C28D C27 P2 116.5(10) . . ?
C32D C27 P2 123.63(10) . . ?
C32 C27 P2 123.63(10) . . ?
C27 C28 C29 120.3(8) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 118.5(7) . . ?
C30 C29 C33 120.8(9) . . ?
C28 C29 C33 120.2(9) . . ?
C29 C30 C31 122.1(8) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C32 118.3(5) . . ?
C30 C31 C34 120.0(5) . . ?
C32 C31 C34 121.63(14) . . ?
C31 C32 C27 120.23(13) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C28D C29D 120.8(15) . . ?
C27 C28D H28D 119.6 . . ?
C29D C28D H28D 119.6 . . ?
C30D C29D C28D 118.2(19) . . ?
C30D C29D C33D 120(3) . . ?
C28D C29D C33D 119(2) . . ?
C29D C30D C31D 121.2(15) . . ?
C29D C30D H30D 119.4 . . ?
C31D C30D H30D 119.4 . . ?
C30D C31D C32D 118.9(10) . . ?
C30D C31D C34D 119.2(10) . . ?
C32D C31D C34D 121.63(14) . . ?
C31D C32D C27 120.23(13) . . ?
C31D C32D H32D 119.9 . . ?
C27 C32D H32D 119.9 . . ?
C29D C33D H33D 109.5 . . ?
C29D C33D H33E 109.5 . . ?
H33D C33D H33E 109.5 . . ?
C29D C33D H33F 109.5 . . ?
H33D C33D H33F 109.5 . . ?
H33E C33D H33F 109.5 . . ?
C31D C34D H34D 109.5 . . ?
C31D C34D H34E 109.5 . . ?
H34D C34D H34E 109.5 . . ?
C31D C34D H34F 109.5 . . ?
H34D C34D H34F 109.5 . . ?
H34E C34D H34F 109.5 . . ?
C36 C35 C40 120.31(13) . . ?
C36 C35 P2 115.78(11) . . ?
C40 C35 P2 123.90(11) . . ?
C35 C36 C37 120.32(15) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 118.68(14) . . ?
C38 C37 C41 121.50(16) . . ?
C36 C37 C41 119.81(16) . . ?
C37 C38 C39 122.04(14) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C40 C39 C38 118.56(14) . . ?
C40 C39 C42 121.28(14) . . ?
C38 C39 C42 120.16(14) . . ?
C35 C40 C39 120.09(13) . . ?
C35 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl1S C1S Cl2S 110.16(14) . . ?
Cl1S C1S H1SA 109.6 . . ?
Cl2S C1S H1SA 109.6 . . ?
Cl1S C1S H1SB 109.6 . . ?
Cl2S C1S H1SB 109.6 . . ?
H1SA C1S H1SB 108.1 . . ?
Cl1D C1D Cl2D 105.7(12) . . ?
Cl1D C1D H1DA 110.6 . . ?
Cl2D C1D H1DA 110.6 . . ?
Cl1D C1D H1DB 110.6 . . ?
Cl2D C1D H1DB 110.6 . . ?
H1DA C1D H1DB 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C3 C4 C5 -0.5(3) . . . . ?
C2 C3 C4 C5 179.91(17) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C5 C6 C7 C8 0.3(4) . . . . ?
C6 C7 C8 C3 -0.3(3) . . . . ?
C6 C7 C8 C9 178.7(2) . . . . ?
C4 C3 C8 C7 0.4(2) . . . . ?
C2 C3 C8 C7 -179.99(16) . . . . ?
C4 C3 C8 C9 -178.66(15) . . . . ?
C2 C3 C8 C9 1.0(2) . . . . ?
O1 P1 C11 C12 -24.15(13) . . . . ?
C1 P1 C11 C12 -149.17(11) . . . . ?
C19 P1 C11 C12 100.13(12) . . . . ?
O1 P1 C11 C16 155.88(11) . . . . ?
C1 P1 C11 C16 30.86(13) . . . . ?
C19 P1 C11 C16 -79.83(13) . . . . ?
C16 C11 C12 C13 -1.0(2) . . . . ?
P1 C11 C12 C13 179.04(12) . . . . ?
C11 C12 C13 C14 -0.3(2) . . . . ?
C11 C12 C13 C17 -179.76(16) . . . . ?
C12 C13 C14 C15 1.3(2) . . . . ?
C17 C13 C14 C15 -179.19(17) . . . . ?
C13 C14 C15 C16 -1.1(2) . . . . ?
C13 C14 C15 C18 178.47(16) . . . . ?
C14 C15 C16 C11 -0.3(2) . . . . ?
C18 C15 C16 C11 -179.78(15) . . . . ?
C12 C11 C16 C15 1.3(2) . . . . ?
P1 C11 C16 C15 -178.78(11) . . . . ?
O1 P1 C19 C20 23.89(13) . . . . ?
C1 P1 C19 C20 149.20(11) . . . . ?
C11 P1 C19 C20 -100.39(12) . . . . ?
O1 P1 C19 C24 -160.06(12) . . . . ?
C1 P1 C19 C24 -34.76(14) . . . . ?
C11 P1 C19 C24 75.65(13) . . . . ?
C24 C19 C20 C21 -0.3(2) . . . . ?
P1 C19 C20 C21 175.81(11) . . . . ?
C19 C20 C21 C22 -0.5(2) . . . . ?
C19 C20 C21 C25 179.11(15) . . . . ?
C20 C21 C22 C23 1.2(2) . . . . ?
C25 C21 C22 C23 -178.35(17) . . . . ?
C21 C22 C23 C24 -1.2(2) . . . . ?
C21 C22 C23 C26 178.10(17) . . . . ?
C20 C19 C24 C23 0.4(2) . . . . ?
P1 C19 C24 C23 -175.51(12) . . . . ?
C22 C23 C24 C19 0.3(2) . . . . ?
C26 C23 C24 C19 -178.95(16) . . . . ?
O2 P2 C27 C28 10.3(11) . . . . ?
C10 P2 C27 C28 133.3(11) . . . . ?
C35 P2 C27 C28 -114.8(11) . . . . ?
O2 P2 C27 C28D 4(2) . . . . ?
C10 P2 C27 C28D 127(2) . . . . ?
C35 P2 C27 C28D -121(2) . . . . ?
O2 P2 C27 C32D -169.49(11) . . . . ?
C10 P2 C27 C32D -46.51(14) . . . . ?
C35 P2 C27 C32D 65.39(13) . . . . ?
O2 P2 C27 C32 -169.49(11) . . . . ?
C10 P2 C27 C32 -46.51(14) . . . . ?
C35 P2 C27 C32 65.39(13) . . . . ?
C32 C27 C28 C29 4(4) . . . . ?
P2 C27 C28 C29 -175(3) . . . . ?
C27 C28 C29 C30 -6(6) . . . . ?
C27 C28 C29 C33 -178(3) . . . . ?
C28 C29 C30 C31 5(6) . . . . ?
C33 C29 C30 C31 177(3) . . . . ?
C29 C30 C31 C32 -3(4) . . . . ?
C29 C30 C31 C34 177(3) . . . . ?
C30 C31 C32 C27 1.1(13) . . . . ?
C34 C31 C32 C27 -179.19(15) . . . . ?
C28 C27 C32 C31 -1.8(11) . . . . ?
P2 C27 C32 C31 178.00(11) . . . . ?
C32D C27 C28D C29D -8(8) . . . . ?
P2 C27 C28D C29D 179(7) . . . . ?
C27 C28D C29D C30D 11(13) . . . . ?
C27 C28D C29D C33D 171(6) . . . . ?
C28D C29D C30D C31D -11(13) . . . . ?
C33D C29D C30D C31D -171(6) . . . . ?
C29D C30D C31D C32D 8(8) . . . . ?
C29D C30D C31D C34D -177(7) . . . . ?
C30D C31D C32D C27 -5(3) . . . . ?
C34D C31D C32D C27 -179.19(15) . . . . ?
C28D C27 C32D C31D 5(2) . . . . ?
P2 C27 C32D C31D 178.00(11) . . . . ?
O2 P2 C35 C36 -19.61(13) . . . . ?
C10 P2 C35 C36 -143.66(11) . . . . ?
C27 P2 C35 C36 105.67(12) . . . . ?
O2 P2 C35 C40 159.30(12) . . . . ?
C10 P2 C35 C40 35.25(14) . . . . ?
C27 P2 C35 C40 -75.42(13) . . . . ?
C40 C35 C36 C37 0.2(2) . . . . ?
P2 C35 C36 C37 179.14(13) . . . . ?
C35 C36 C37 C38 -0.5(3) . . . . ?
C35 C36 C37 C41 179.80(18) . . . . ?
C36 C37 C38 C39 0.2(3) . . . . ?
C41 C37 C38 C39 179.95(19) . . . . ?
C37 C38 C39 C40 0.3(2) . . . . ?
C37 C38 C39 C42 -179.81(17) . . . . ?
C36 C35 C40 C39 0.3(2) . . . . ?
P2 C35 C40 C39 -178.52(11) . . . . ?
C38 C39 C40 C35 -0.6(2) . . . . ?
C42 C39 C40 C35 179.54(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1S H1SA O1 0.99 2.37 3.351(3) 171.2 2_655
C1S H1SB O2 0.99 2.20 3.067(3) 145.9 3_665
C1D H1DA O1 0.99 2.32 3.29(3) 165.0 2_655
C1D H1DB O2 0.99 2.05 2.91(3) 144.4 3_665

_refine_diff_density_max         0.733
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_17126
_database_code_depnum_ccdc_archive 'CCDC 2083582'
loop_
_audit_author_name
_audit_author_address
'Maren Pink' 'Indiana University'
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H16 F24 O2 P2, C5 H12'
_chemical_formula_sum            'C47 H28 F24 O2 P2'
_chemical_formula_weight         1142.63

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2044(5)
_cell_length_b                   19.1296(8)
_cell_length_c                   24.2065(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.207(3)
_cell_angle_gamma                90
_cell_volume                     4725.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9612
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.227
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6601
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_details      
'0.50 degree frames measured for 15 seconds each'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 83.33
_diffrn_reflns_number            44739
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.357
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10870
_reflns_number_gt                8547
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_cell_refinement       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'APEX II v2014.11-0 (Bruker, 2014)'
_computing_structure_solution    'SHELX (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2016)'
_computing_publication_material  'SHELXTL (Bruker, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0927P)²+5.9186P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10870
_refine_ls_number_parameters     746
_refine_ls_number_restraints     337
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1821
_refine_ls_wR_factor_gt          0.1679
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
P1 P 0.37131(6) 0.75868(3) 0.14403(3) 0.02461(15) Uani 1 1 d . . . . .
P2 P 0.54737(6) 1.00100(3) 0.21648(3) 0.02521(15) Uani 1 1 d . . . . .
F19 F 0.2620(2) 0.80606(17) 0.31384(13) 0.1031(11) Uani 1 1 d . . . . .
F20 F 0.0741(2) 0.80226(11) 0.27675(8) 0.0652(6) Uani 1 1 d . . . . .
F21 F 0.1155(3) 0.88050(14) 0.33544(9) 0.0843(8) Uani 1 1 d . . . . .
F22 F 0.0959(2) 0.92608(10) 0.07683(8) 0.0564(5) Uani 1 1 d . . . . .
F23 F 0.1153(2) 1.03399(10) 0.09373(10) 0.0678(6) Uani 1 1 d . . . . .
F24 F -0.03814(18) 0.97506(13) 0.13134(9) 0.0654(6) Uani 1 1 d . . . . .
O1 O 0.36337(18) 0.82817(9) 0.11793(8) 0.0336(4) Uani 1 1 d . . . . .
O2 O 0.55315(18) 1.06812(9) 0.24664(8) 0.0331(4) Uani 1 1 d . . . . .
C1 C 0.4640(2) 0.75474(13) 0.20458(11) 0.0308(5) Uani 1 1 d . . . . .
C2 C 0.5446(2) 0.75400(12) 0.24065(11) 0.0299(5) Uani 1 1 d . . . . .
C3 C 0.6441(2) 0.75339(13) 0.28234(11) 0.0297(5) Uani 1 1 d . . . . .
C4 C 0.6786(3) 0.69091(15) 0.30813(14) 0.0445(7) Uani 1 1 d . . . . .
H4 H 0.6343 0.6488 0.2989 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7776(3) 0.69051(18) 0.34722(16) 0.0554(9) Uani 1 1 d . . . . .
H5 H 0.8007 0.6480 0.3651 0.066 Uiso 1 1 calc R U . . .
C6 C 0.8426(3) 0.75108(19) 0.36041(15) 0.0533(8) Uani 1 1 d . . . . .
H6 H 0.9116 0.7499 0.3868 0.064 Uiso 1 1 calc R U . . .
C7 C 0.8092(3) 0.81374(16) 0.33578(12) 0.0395(6) Uani 1 1 d . . . . .
H7 H 0.8541 0.8554 0.3457 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7094(2) 0.81580(13) 0.29635(10) 0.0281(5) Uani 1 1 d . . . . .
C9 C 0.6713(2) 0.87973(13) 0.27021(10) 0.0273(5) Uani 1 1 d . . . . .
C10 C 0.6328(2) 0.93170(13) 0.24746(10) 0.0286(5) Uani 1 1 d . . . . .
C11 C 0.2112(2) 0.72513(12) 0.16170(10) 0.0261(5) Uani 1 1 d . . . . .
C12 C 0.1047(2) 0.75761(13) 0.13667(11) 0.0296(5) Uani 1 1 d . . . . .
H12 H 0.1180 0.7951 0.1115 0.035 Uiso 1 1 calc R U . . .
C13 C -0.0211(3) 0.73491(14) 0.14864(13) 0.0365(6) Uani 1 1 d . . . . .
C14 C -0.0414(3) 0.68038(15) 0.18484(14) 0.0420(7) Uani 1 1 d . . . . .
H14 H -0.1278 0.6651 0.1929 0.050 Uiso 1 1 calc R U . . .
C15 C 0.0656(3) 0.64817(15) 0.20926(13) 0.0392(6) Uani 1 1 d . . . . .
C16 C 0.1922(2) 0.66985(13) 0.19817(11) 0.0319(5) Uani 1 1 d . . . . .
H16 H 0.2649 0.6474 0.2152 0.038 Uiso 1 1 calc R U . . .
C17 C -0.1367(3) 0.77155(18) 0.12325(16) 0.0530(8) Uani 1 1 d D . . . .
F1 F -0.1073(3) 0.8036(2) 0.07736(16) 0.0902(13) Uani 0.846(4) 1 d D . P A 1
F2 F -0.2353(3) 0.73035(18) 0.1140(2) 0.1032(16) Uani 0.846(4) 1 d D . P A 1
F3 F -0.1792(4) 0.8225(2) 0.15697(18) 0.1015(13) Uani 0.846(4) 1 d D . P A 1
F1D F -0.1350(18) 0.8364(6) 0.1203(13) 0.1032(16) Uani 0.154(4) 1 d D . P A 2
F2D F -0.155(2) 0.7469(12) 0.0726(7) 0.1015(13) Uani 0.154(4) 1 d D . P A 2
F3D F -0.2462(13) 0.7569(13) 0.1463(9) 0.0902(13) Uani 0.154(4) 1 d D . P A 2
C18 C 0.0430(3) 0.5898(2) 0.24951(17) 0.0615(10) Uani 1 1 d D . . . .
F4 F 0.1277(3) 0.54076(16) 0.24772(17) 0.0805(13) Uani 0.821(4) 1 d D . P B 1
F5 F 0.0591(4) 0.61503(19) 0.30358(13) 0.0929(11) Uani 0.821(4) 1 d D . P B 1
F6 F -0.0759(3) 0.5665(3) 0.2476(2) 0.100(2) Uani 0.821(4) 1 d D . P B 1
F4D F 0.0439(19) 0.5302(7) 0.2124(5) 0.0929(11) Uani 0.179(4) 1 d D . P B 2
F5D F 0.1316(13) 0.5668(11) 0.2775(9) 0.100(2) Uani 0.179(4) 1 d D . P B 2
F6D F -0.0732(14) 0.5758(12) 0.2650(11) 0.0805(13) Uani 0.179(4) 1 d D . P B 2
C19 C 0.4486(2) 0.69449(12) 0.10035(10) 0.0255(5) Uani 1 1 d . . . . .
C20 C 0.4515(3) 0.70885(13) 0.04414(11) 0.0317(5) Uani 1 1 d . . . . .
H20 H 0.4109 0.7499 0.0301 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5142(3) 0.66298(15) 0.00853(12) 0.0406(6) Uani 1 1 d . . . . .
C22 C 0.5737(3) 0.60304(15) 0.02879(13) 0.0443(7) Uani 1 1 d . . . . .
H22 H 0.6166 0.5716 0.0044 0.053 Uiso 1 1 calc R U . . .
C23 C 0.5699(3) 0.58945(14) 0.08500(12) 0.0389(6) Uani 1 1 d . . . . .
C24 C 0.5069(2) 0.63421(13) 0.12100(11) 0.0304(5) Uani 1 1 d . . . . .
H24 H 0.5034 0.6239 0.1594 0.036 Uiso 1 1 calc R U . . .
C25 C 0.5168(5) 0.6795(2) -0.05179(15) 0.0660(11) Uani 1 1 d . . . . .
F7 F 0.5519(4) 0.74324(14) -0.06198(10) 0.1201(14) Uani 1 1 d . . . . .
F8 F 0.3961(3) 0.67267(17) -0.07464(10) 0.1010(10) Uani 1 1 d . . . . .
F9 F 0.5897(3) 0.63611(15) -0.08047(10) 0.0946(9) Uani 1 1 d . . . . .
C26 C 0.6365(4) 0.52602(19) 0.10827(17) 0.0647(11) Uani 1 1 d D . . . .
F10 F 0.7231(4) 0.54098(18) 0.1465(2) 0.1128(16) Uani 0.899(4) 1 d D . P C 1
F11 F 0.5509(3) 0.48441(13) 0.13519(12) 0.0771(9) Uani 0.899(4) 1 d D . P C 1
F12 F 0.6873(5) 0.48571(19) 0.07006(14) 0.131(2) Uani 0.899(4) 1 d D . P C 1
F10D F 0.657(4) 0.5252(16) 0.1608(6) 0.131(2) Uani 0.101(4) 1 d D . P C 2
F11D F 0.605(3) 0.4662(9) 0.0895(15) 0.1128(16) Uani 0.101(4) 1 d D . P C 2
F12D F 0.7633(16) 0.5351(12) 0.0925(11) 0.0771(9) Uani 0.101(4) 1 d D . P C 2
C27 C 0.6111(2) 1.00862(12) 0.14728(10) 0.0261(5) Uani 1 1 d . . . . .
C28 C 0.6718(2) 1.07136(12) 0.13307(10) 0.0280(5) Uani 1 1 d . . . . .
H28 H 0.6755 1.1087 0.1589 0.034 Uiso 1 1 calc R U . . .
C29 C 0.7265(2) 1.07906(13) 0.08139(11) 0.0325(5) Uani 1 1 d . . . . .
C30 C 0.7209(3) 1.02526(14) 0.04344(11) 0.0354(6) Uani 1 1 d . . . . .
H30 H 0.7592 1.0308 0.0080 0.043 Uiso 1 1 calc R U . . .
C31 C 0.6590(3) 0.96293(14) 0.05721(11) 0.0339(6) Uani 1 1 d . . . . .
C32 C 0.6040(2) 0.95408(13) 0.10911(11) 0.0298(5) Uani 1 1 d . . . . .
H32 H 0.5620 0.9114 0.1185 0.036 Uiso 1 1 calc R U . . .
C33 C 0.7953(3) 1.14562(15) 0.06576(13) 0.0432(7) Uani 1 1 d D . . . .
F13 F 0.9219(2) 1.13633(14) 0.05910(18) 0.0815(10) Uani 0.869(4) 1 d D . P D 1
F14 F 0.7540(3) 1.17000(14) 0.01728(12) 0.0730(9) Uani 0.869(4) 1 d D . P D 1
F15 F 0.7803(4) 1.19578(14) 0.10195(13) 0.0895(12) Uani 0.869(4) 1 d D . P D 1
F13D F 0.869(2) 1.1668(10) 0.1077(6) 0.0730(9) Uani 0.131(4) 1 d D . P D 2
F14D F 0.875(2) 1.1411(9) 0.0250(8) 0.0895(12) Uani 0.131(4) 1 d D . P D 2
F15D F 0.7127(13) 1.1956(8) 0.0569(12) 0.0815(10) Uani 0.131(4) 1 d D . P D 2
C34 C 0.6507(3) 0.90605(17) 0.01481(13) 0.0499(8) Uani 1 1 d D . . . .
F16 F 0.6185(3) 0.84445(13) 0.03595(11) 0.0684(9) Uani 0.792(4) 1 d D . P E 1
F17 F 0.5887(7) 0.9241(3) -0.0308(2) 0.0991(17) Uani 0.792(4) 1 d D . P E 1
F18 F 0.7746(3) 0.89155(15) -0.00570(14) 0.0601(7) Uani 0.792(4) 1 d D . P E 1
F16D F 0.7438(12) 0.8701(6) 0.0045(6) 0.0601(7) Uani 0.208(4) 1 d D . P E 2
F17D F 0.5223(10) 0.8795(5) 0.0159(5) 0.0684(9) Uani 0.208(4) 1 d D . P E 2
F18D F 0.616(3) 0.9418(13) -0.0317(9) 0.0991(17) Uani 0.208(4) 1 d D . P E 2
C35 C 0.3846(2) 0.96421(12) 0.21037(10) 0.0260(5) Uani 1 1 d . . . . .
C36 C 0.3397(2) 0.91907(13) 0.25118(10) 0.0299(5) Uani 1 1 d . . . . .
H36 H 0.3960 0.9058 0.2807 0.036 Uiso 1 1 calc R U . . .
C37 C 0.2130(3) 0.89345(13) 0.24876(11) 0.0320(5) Uani 1 1 d . . . . .
C38 C 0.1298(2) 0.91206(13) 0.20591(11) 0.0319(5) Uani 1 1 d . . . . .
H38 H 0.0425 0.8948 0.2047 0.038 Uiso 1 1 calc R U . . .
C39 C 0.1752(2) 0.95606(12) 0.16499(11) 0.0287(5) Uani 1 1 d . . . . .
C40 C 0.3014(2) 0.98269(12) 0.16658(10) 0.0279(5) Uani 1 1 d . . . . .
H40 H 0.3312 1.0131 0.1383 0.033 Uiso 1 1 calc R U . . .
C41 C 0.1665(3) 0.84579(19) 0.29374(13) 0.0488(8) Uani 1 1 d . . . . .
C42 C 0.0869(3) 0.97306(14) 0.11710(12) 0.0358(6) Uani 1 1 d . . . . .
C1S C -0.201(2) 0.4963(10) -0.0994(9) 0.144(5) Uani 0.630(7) 1 d D U P F 1
H1S1 H -0.1411 0.4839 -0.1295 0.216 Uiso 0.630(7) 1 calc R U P F 1
H1S2 H -0.1730 0.5407 -0.0829 0.216 Uiso 0.630(7) 1 calc R U P F 1
H1S3 H -0.2900 0.5011 -0.1141 0.216 Uiso 0.630(7) 1 calc R U P F 1
C2S C -0.1984(10) 0.4397(6) -0.0561(4) 0.109(2) Uani 0.630(7) 1 d D U P F 1
H2S1 H -0.2365 0.4581 -0.0214 0.131 Uiso 0.630(7) 1 calc R U P F 1
H2S2 H -0.2535 0.4001 -0.0686 0.131 Uiso 0.630(7) 1 calc R U P F 1
C3S C -0.0784(12) 0.4168(8) -0.0460(7) 0.123(3) Uani 0.630(7) 1 d D U P F 1
H3S1 H -0.0170 0.4556 -0.0380 0.148 Uiso 0.630(7) 1 calc R U P F 1
H3S2 H -0.0441 0.3883 -0.0768 0.148 Uiso 0.630(7) 1 calc R U P F 1
C4S C -0.1049(12) 0.3730(8) 0.0046(6) 0.155(4) Uani 0.630(7) 1 d D U P F 1
H4S1 H -0.1696 0.3355 -0.0024 0.185 Uiso 0.630(7) 1 calc R U P F 1
H4S2 H -0.1324 0.4015 0.0367 0.185 Uiso 0.630(7) 1 calc R U P F 1
C5S C 0.0384(12) 0.3442(8) 0.0109(7) 0.125(4) Uani 0.630(7) 1 d D U P F 1
H5S1 H 0.0410 0.2953 -0.0010 0.187 Uiso 0.630(7) 1 calc R U P F 1
H5S2 H 0.0659 0.3475 0.0497 0.187 Uiso 0.630(7) 1 calc R U P F 1
H5S3 H 0.0978 0.3720 -0.0121 0.187 Uiso 0.630(7) 1 calc R U P F 1
C1D C -0.227(3) 0.4859(19) -0.1126(18) 0.144(5) Uani 0.370(7) 1 d D U P F 2
H1D1 H -0.2504 0.4500 -0.1398 0.216 Uiso 0.370(7) 1 calc R U P F 2
H1D2 H -0.2220 0.5315 -0.1309 0.216 Uiso 0.370(7) 1 calc R U P F 2
H1D3 H -0.2936 0.4874 -0.0836 0.216 Uiso 0.370(7) 1 calc R U P F 2
C2D C -0.0911(16) 0.4679(9) -0.0864(6) 0.109(2) Uani 0.370(7) 1 d D U P F 2
H2D1 H -0.0293 0.4490 -0.1141 0.131 Uiso 0.370(7) 1 calc R U P F 2
H2D2 H -0.0513 0.5088 -0.0678 0.131 Uiso 0.370(7) 1 calc R U P F 2
C3D C -0.133(2) 0.4132(14) -0.0459(12) 0.123(3) Uani 0.370(7) 1 d D U P F 2
H3D1 H -0.1812 0.3742 -0.0638 0.148 Uiso 0.370(7) 1 calc R U P F 2
H3D2 H -0.1864 0.4328 -0.0154 0.148 Uiso 0.370(7) 1 calc R U P F 2
C4D C 0.0102(19) 0.3910(13) -0.0262(10) 0.155(4) Uani 0.370(7) 1 d D U P F 2
H4D1 H 0.0660 0.3771 -0.0577 0.185 Uiso 0.370(7) 1 calc R U P F 2
H4D2 H 0.0539 0.4288 -0.0051 0.185 Uiso 0.370(7) 1 calc R U P F 2
C5D C -0.024(2) 0.3281(13) 0.0109(12) 0.125(4) Uani 0.370(7) 1 d D U P F 2
H5D1 H -0.0567 0.3450 0.0466 0.187 Uiso 0.370(7) 1 calc R U P F 2
H5D2 H 0.0541 0.2995 0.0168 0.187 Uiso 0.370(7) 1 calc R U P F 2
H5D3 H -0.0923 0.2998 -0.0071 0.187 Uiso 0.370(7) 1 calc R U P F 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
P1 O1 1.4739(18) . ?
P1 C1 1.744(3) . ?
P1 C19 1.804(2) . ?
P1 C11 1.808(2) . ?
P2 O2 1.4781(18) . ?
P2 C10 1.753(3) . ?
P2 C27 1.805(3) . ?
P2 C35 1.810(2) . ?
F19 C41 1.327(4) . ?
F20 C41 1.322(4) . ?
F21 C41 1.317(4) . ?
F22 C42 1.329(3) . ?
F23 C42 1.328(3) . ?
F24 C42 1.324(3) . ?
C1 C2 1.197(4) . ?
C2 C3 1.429(4) . ?
C3 C4 1.393(4) . ?
C3 C8 1.408(3) . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.430(3) . ?
C9 C10 1.202(3) . ?
C11 C12 1.389(3) . ?
C11 C16 1.392(3) . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(4) . ?
C13 C17 1.501(4) . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(4) . ?
C15 C18 1.500(4) . ?
C16 H16 0.9500 . ?
C17 F1D 1.243(12) . ?
C17 F3D 1.281(12) . ?
C17 F2 1.298(4) . ?
C17 F1 1.305(4) . ?
C17 F2D 1.327(13) . ?
C17 F3 1.344(5) . ?
C18 F5D 1.211(12) . ?
C18 F6D 1.274(13) . ?
C18 F4 1.277(4) . ?
C18 F6 1.294(5) . ?
C18 F5 1.404(5) . ?
C18 F4D 1.452(12) . ?
C19 C20 1.389(4) . ?
C19 C24 1.390(3) . ?
C20 C21 1.388(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(4) . ?
C21 C25 1.494(5) . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(4) . ?
C23 C26 1.499(4) . ?
C24 H24 0.9500 . ?
C25 F7 1.295(5) . ?
C25 F9 1.314(4) . ?
C25 F8 1.354(6) . ?
C26 F11D 1.270(14) . ?
C26 F10D 1.286(14) . ?
C26 F10 1.310(5) . ?
C26 F12 1.312(4) . ?
C26 F11 1.351(5) . ?
C26 F12D 1.362(14) . ?
C27 C28 1.394(3) . ?
C27 C32 1.395(3) . ?
C28 C29 1.380(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(4) . ?
C29 C33 1.503(4) . ?
C30 C31 1.390(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(4) . ?
C31 C34 1.498(4) . ?
C32 H32 0.9500 . ?
C33 F14D 1.286(12) . ?
C33 F15D 1.293(12) . ?
C33 F15 1.309(4) . ?
C33 F13 1.314(4) . ?
C33 F13D 1.323(12) . ?
C33 F14 1.330(4) . ?
C34 F16D 1.200(11) . ?
C34 F17 1.318(5) . ?
C34 F16 1.327(4) . ?
C34 F18D 1.364(13) . ?
C34 F18 1.388(5) . ?
C34 F17D 1.406(9) . ?
C35 C36 1.391(3) . ?
C35 C40 1.401(3) . ?
C36 C37 1.383(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(4) . ?
C37 C41 1.498(4) . ?
C38 C39 1.381(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(3) . ?
C39 C42 1.501(4) . ?
C40 H40 0.9500 . ?
C1S C2S 1.509(16) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.322(12) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.509(14) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.569(14) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C1D C2D 1.560(18) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
C2D C3D 1.498(17) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C3D C4D 1.596(17) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
C4D C5D 1.544(17) . ?
C4D H4D1 0.9900 . ?
C4D H4D2 0.9900 . ?
C5D H5D1 0.9800 . ?
C5D H5D2 0.9800 . ?
C5D H5D3 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
O1 P1 C1 115.36(12) . . ?
O1 P1 C19 112.72(11) . . ?
C1 P1 C19 103.08(12) . . ?
O1 P1 C11 111.92(11) . . ?
C1 P1 C11 105.89(12) . . ?
C19 P1 C11 107.11(11) . . ?
O2 P2 C10 115.25(11) . . ?
O2 P2 C27 111.99(11) . . ?
C10 P2 C27 106.13(11) . . ?
O2 P2 C35 114.41(11) . . ?
C10 P2 C35 101.27(11) . . ?
C27 P2 C35 106.82(11) . . ?
C2 C1 P1 169.4(2) . . ?
C1 C2 C3 178.1(3) . . ?
C4 C3 C8 120.1(2) . . ?
C4 C3 C2 120.1(2) . . ?
C8 C3 C2 119.8(2) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 119.9(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 119.0(2) . . ?
C7 C8 C9 121.6(2) . . ?
C3 C8 C9 119.4(2) . . ?
C10 C9 C8 176.4(3) . . ?
C9 C10 P2 169.3(2) . . ?
C12 C11 C16 120.4(2) . . ?
C12 C11 P1 116.37(18) . . ?
C16 C11 P1 123.26(19) . . ?
C13 C12 C11 119.5(2) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 C17 119.6(2) . . ?
C12 C13 C17 119.6(2) . . ?
C13 C14 C15 119.2(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 C18 119.6(3) . . ?
C14 C15 C18 119.1(2) . . ?
C15 C16 C11 118.9(2) . . ?
C15 C16 H16 120.5 . . ?
C11 C16 H16 120.5 . . ?
F1D C17 F3D 104.8(13) . . ?
F2 C17 F1 108.6(4) . . ?
F1D C17 F2D 107.7(14) . . ?
F3D C17 F2D 102.0(13) . . ?
F2 C17 F3 107.1(4) . . ?
F1 C17 F3 104.6(3) . . ?
F1D C17 C13 118.6(8) . . ?
F3D C17 C13 113.9(8) . . ?
F2 C17 C13 113.3(3) . . ?
F1 C17 C13 112.7(3) . . ?
F2D C17 C13 108.5(7) . . ?
F3 C17 C13 110.1(3) . . ?
F5D C18 F6D 116.9(13) . . ?
F4 C18 F6 112.3(4) . . ?
F4 C18 F5 102.0(4) . . ?
F6 C18 F5 104.9(4) . . ?
F5D C18 F4D 93.2(12) . . ?
F6D C18 F4D 91.3(12) . . ?
F5D C18 C15 121.2(7) . . ?
F6D C18 C15 119.5(10) . . ?
F4 C18 C15 114.8(3) . . ?
F6 C18 C15 112.3(3) . . ?
F5 C18 C15 109.4(3) . . ?
F4D C18 C15 100.5(6) . . ?
C20 C19 C24 120.4(2) . . ?
C20 C19 P1 116.79(18) . . ?
C24 C19 P1 122.79(19) . . ?
C21 C20 C19 119.7(2) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 C25 120.7(3) . . ?
C20 C21 C25 118.9(3) . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 C26 118.4(3) . . ?
C22 C23 C26 120.4(3) . . ?
C23 C24 C19 119.1(2) . . ?
C23 C24 H24 120.4 . . ?
C19 C24 H24 120.4 . . ?
F7 C25 F9 109.7(4) . . ?
F7 C25 F8 105.3(4) . . ?
F9 C25 F8 103.8(3) . . ?
F7 C25 C21 113.0(3) . . ?
F9 C25 C21 113.3(3) . . ?
F8 C25 C21 111.1(3) . . ?
F11D C26 F10D 112.4(17) . . ?
F10 C26 F12 111.1(4) . . ?
F10 C26 F11 102.9(4) . . ?
F12 C26 F11 104.6(4) . . ?
F11D C26 F12D 104.6(16) . . ?
F10D C26 F12D 97.5(16) . . ?
F11D C26 C23 118.8(12) . . ?
F10D C26 C23 116.8(12) . . ?
F10 C26 C23 113.1(3) . . ?
F12 C26 C23 113.0(3) . . ?
F11 C26 C23 111.4(3) . . ?
F12D C26 C23 102.8(9) . . ?
C28 C27 C32 120.2(2) . . ?
C28 C27 P2 117.41(19) . . ?
C32 C27 P2 122.41(18) . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.5(2) . . ?
C28 C29 C33 120.6(2) . . ?
C30 C29 C33 118.8(2) . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.5(2) . . ?
C32 C31 C34 120.6(2) . . ?
C30 C31 C34 118.9(3) . . ?
C31 C32 C27 119.2(2) . . ?
C31 C32 H32 120.4 . . ?
C27 C32 H32 120.4 . . ?
F14D C33 F15D 109.8(13) . . ?
F15 C33 F13 107.4(3) . . ?
F14D C33 F13D 104.5(13) . . ?
F15D C33 F13D 105.5(13) . . ?
F15 C33 F14 107.2(3) . . ?
F13 C33 F14 104.3(3) . . ?
F14D C33 C29 115.8(8) . . ?
F15D C33 C29 111.3(7) . . ?
F15 C33 C29 113.3(3) . . ?
F13 C33 C29 112.1(2) . . ?
F13D C33 C29 109.2(7) . . ?
F14 C33 C29 111.9(3) . . ?
F17 C34 F16 116.0(4) . . ?
F16D C34 F18D 108.7(15) . . ?
F17 C34 F18 100.8(4) . . ?
F16 C34 F18 100.8(3) . . ?
F16D C34 F17D 122.3(8) . . ?
F18D C34 F17D 87.4(12) . . ?
F16D C34 C31 121.1(8) . . ?
F17 C34 C31 114.2(4) . . ?
F16 C34 C31 113.2(3) . . ?
F18D C34 C31 102.4(12) . . ?
F18 C34 C31 109.9(3) . . ?
F17D C34 C31 107.5(4) . . ?
C36 C35 C40 119.6(2) . . ?
C36 C35 P2 119.23(19) . . ?
C40 C35 P2 121.15(18) . . ?
C37 C36 C35 120.0(2) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.7(2) . . ?
C36 C37 C41 118.9(3) . . ?
C38 C37 C41 120.4(2) . . ?
C39 C38 C37 119.2(2) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C40 121.2(2) . . ?
C38 C39 C42 118.9(2) . . ?
C40 C39 C42 119.8(2) . . ?
C39 C40 C35 119.3(2) . . ?
C39 C40 H40 120.4 . . ?
C35 C40 H40 120.4 . . ?
F21 C41 F20 105.8(3) . . ?
F21 C41 F19 107.4(3) . . ?
F20 C41 F19 106.0(3) . . ?
F21 C41 C37 112.2(3) . . ?
F20 C41 C37 112.6(3) . . ?
F19 C41 C37 112.4(2) . . ?
F24 C42 F23 107.3(2) . . ?
F24 C42 F22 106.2(2) . . ?
F23 C42 F22 105.4(3) . . ?
F24 C42 C39 112.4(2) . . ?
F23 C42 C39 112.8(2) . . ?
F22 C42 C39 112.2(2) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C1S 112.3(12) . . ?
C3S C2S H2S1 109.1 . . ?
C1S C2S H2S1 109.1 . . ?
C3S C2S H2S2 109.1 . . ?
C1S C2S H2S2 109.1 . . ?
H2S1 C2S H2S2 107.9 . . ?
C2S C3S C4S 99.5(11) . . ?
C2S C3S H3S1 111.9 . . ?
C4S C3S H3S1 111.9 . . ?
C2S C3S H3S2 111.9 . . ?
C4S C3S H3S2 111.9 . . ?
H3S1 C3S H3S2 109.6 . . ?
C3S C4S C5S 95.9(10) . . ?
C3S C4S H4S1 112.6 . . ?
C5S C4S H4S1 112.6 . . ?
C3S C4S H4S2 112.6 . . ?
C5S C4S H4S2 112.6 . . ?
H4S1 C4S H4S2 110.1 . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C2D C1D H1D1 109.5 . . ?
C2D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
C2D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
C3D C2D C1D 99.3(16) . . ?
C3D C2D H2D1 111.9 . . ?
C1D C2D H2D1 111.9 . . ?
C3D C2D H2D2 111.9 . . ?
C1D C2D H2D2 111.9 . . ?
H2D1 C2D H2D2 109.6 . . ?
C2D C3D C4D 96.6(15) . . ?
C2D C3D H3D1 112.4 . . ?
C4D C3D H3D1 112.4 . . ?
C2D C3D H3D2 112.4 . . ?
C4D C3D H3D2 112.4 . . ?
H3D1 C3D H3D2 110.0 . . ?
C5D C4D C3D 99.8(14) . . ?
C5D C4D H4D1 111.8 . . ?
C3D C4D H4D1 111.8 . . ?
C5D C4D H4D2 111.8 . . ?
C3D C4D H4D2 111.8 . . ?
H4D1 C4D H4D2 109.5 . . ?
C4D C5D H5D1 109.5 . . ?
C4D C5D H5D2 109.5 . . ?
H5D1 C5D H5D2 109.5 . . ?
C4D C5D H5D3 109.5 . . ?
H5D1 C5D H5D3 109.5 . . ?
H5D2 C5D H5D3 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
O1 P1 C1 C2 -68.4(12) . . . . ?
C19 P1 C1 C2 54.8(12) . . . . ?
C11 P1 C1 C2 167.2(12) . . . . ?
C8 C3 C4 C5 -0.4(4) . . . . ?
C2 C3 C4 C5 178.1(3) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C4 C5 C6 C7 1.2(6) . . . . ?
C5 C6 C7 C8 -1.0(5) . . . . ?
C6 C7 C8 C3 0.1(4) . . . . ?
C6 C7 C8 C9 179.5(3) . . . . ?
C4 C3 C8 C7 0.6(4) . . . . ?
C2 C3 C8 C7 -177.9(2) . . . . ?
C4 C3 C8 C9 -178.9(2) . . . . ?
C2 C3 C8 C9 2.6(4) . . . . ?
O2 P2 C10 C9 111.1(12) . . . . ?
C27 P2 C10 C9 -124.3(12) . . . . ?
C35 P2 C10 C9 -13.0(13) . . . . ?
O1 P1 C11 C12 16.3(2) . . . . ?
C1 P1 C11 C12 142.7(2) . . . . ?
C19 P1 C11 C12 -107.8(2) . . . . ?
O1 P1 C11 C16 -163.8(2) . . . . ?
C1 P1 C11 C16 -37.3(2) . . . . ?
C19 P1 C11 C16 72.2(2) . . . . ?
C16 C11 C12 C13 0.5(4) . . . . ?
P1 C11 C12 C13 -179.5(2) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C11 C12 C13 C17 177.8(3) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C17 C13 C14 C15 -178.2(3) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C13 C14 C15 C18 178.8(3) . . . . ?
C14 C15 C16 C11 0.0(5) . . . . ?
C18 C15 C16 C11 -178.5(3) . . . . ?
C12 C11 C16 C15 -0.4(4) . . . . ?
P1 C11 C16 C15 179.7(2) . . . . ?
C14 C13 C17 F1D 136.9(18) . . . . ?
C12 C13 C17 F1D -41.2(18) . . . . ?
C14 C13 C17 F3D 12.9(15) . . . . ?
C12 C13 C17 F3D -165.2(15) . . . . ?
C14 C13 C17 F2 -33.9(6) . . . . ?
C12 C13 C17 F2 148.0(4) . . . . ?
C14 C13 C17 F1 -157.6(4) . . . . ?
C12 C13 C17 F1 24.2(5) . . . . ?
C14 C13 C17 F2D -99.9(14) . . . . ?
C12 C13 C17 F2D 82.0(14) . . . . ?
C14 C13 C17 F3 86.0(4) . . . . ?
C12 C13 C17 F3 -92.1(4) . . . . ?
C16 C15 C18 F5D 9.0(16) . . . . ?
C14 C15 C18 F5D -169.5(15) . . . . ?
C16 C15 C18 F6D 171.2(14) . . . . ?
C14 C15 C18 F6D -7.3(15) . . . . ?
C16 C15 C18 F4 -37.5(6) . . . . ?
C14 C15 C18 F4 144.0(4) . . . . ?
C16 C15 C18 F6 -167.4(4) . . . . ?
C14 C15 C18 F6 14.0(6) . . . . ?
C16 C15 C18 F5 76.4(4) . . . . ?
C14 C15 C18 F5 -102.1(4) . . . . ?
C16 C15 C18 F4D -91.2(8) . . . . ?
C14 C15 C18 F4D 90.2(8) . . . . ?
O1 P1 C19 C20 -20.5(2) . . . . ?
C1 P1 C19 C20 -145.52(19) . . . . ?
C11 P1 C19 C20 103.0(2) . . . . ?
O1 P1 C19 C24 157.46(19) . . . . ?
C1 P1 C19 C24 32.4(2) . . . . ?
C11 P1 C19 C24 -79.0(2) . . . . ?
C24 C19 C20 C21 -0.6(4) . . . . ?
P1 C19 C20 C21 177.4(2) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C19 C20 C21 C25 -179.8(3) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C25 C21 C22 C23 179.8(3) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
C21 C22 C23 C26 -178.4(3) . . . . ?
C22 C23 C24 C19 -1.2(4) . . . . ?
C26 C23 C24 C19 177.8(3) . . . . ?
C20 C19 C24 C23 1.2(4) . . . . ?
P1 C19 C24 C23 -176.7(2) . . . . ?
C22 C21 C25 F7 -131.6(4) . . . . ?
C20 C21 C25 F7 48.2(5) . . . . ?
C22 C21 C25 F9 -6.1(5) . . . . ?
C20 C21 C25 F9 173.6(3) . . . . ?
C22 C21 C25 F8 110.2(4) . . . . ?
C20 C21 C25 F8 -70.0(4) . . . . ?
C24 C23 C26 F11D 125(2) . . . . ?
C22 C23 C26 F11D -56(2) . . . . ?
C24 C23 C26 F10D -15(2) . . . . ?
C22 C23 C26 F10D 164(2) . . . . ?
C24 C23 C26 F10 -55.9(5) . . . . ?
C22 C23 C26 F10 123.1(4) . . . . ?
C24 C23 C26 F12 176.9(4) . . . . ?
C22 C23 C26 F12 -4.2(6) . . . . ?
C24 C23 C26 F11 59.5(4) . . . . ?
C22 C23 C26 F11 -121.5(3) . . . . ?
C24 C23 C26 F12D -120.7(13) . . . . ?
C22 C23 C26 F12D 58.3(13) . . . . ?
O2 P2 C27 C28 8.0(2) . . . . ?
C10 P2 C27 C28 -118.57(19) . . . . ?
C35 P2 C27 C28 133.97(19) . . . . ?
O2 P2 C27 C32 -173.52(19) . . . . ?
C10 P2 C27 C32 59.9(2) . . . . ?
C35 P2 C27 C32 -47.5(2) . . . . ?
C32 C27 C28 C29 -0.9(4) . . . . ?
P2 C27 C28 C29 177.63(19) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C27 C28 C29 C33 -178.5(2) . . . . ?
C28 C29 C30 C31 0.4(4) . . . . ?
C33 C29 C30 C31 179.3(3) . . . . ?
C29 C30 C31 C32 -0.7(4) . . . . ?
C29 C30 C31 C34 178.2(3) . . . . ?
C30 C31 C32 C27 0.2(4) . . . . ?
C34 C31 C32 C27 -178.7(3) . . . . ?
C28 C27 C32 C31 0.6(4) . . . . ?
P2 C27 C32 C31 -177.86(19) . . . . ?
C28 C29 C33 F14D 159.7(15) . . . . ?
C30 C29 C33 F14D -19.2(16) . . . . ?
C28 C29 C33 F15D -73.9(14) . . . . ?
C30 C29 C33 F15D 107.2(14) . . . . ?
C28 C29 C33 F15 -9.3(4) . . . . ?
C30 C29 C33 F15 171.8(3) . . . . ?
C28 C29 C33 F13 112.6(3) . . . . ?
C30 C29 C33 F13 -66.3(4) . . . . ?
C28 C29 C33 F13D 42.2(12) . . . . ?
C30 C29 C33 F13D -136.7(12) . . . . ?
C28 C29 C33 F14 -130.6(3) . . . . ?
C30 C29 C33 F14 50.5(4) . . . . ?
C32 C31 C34 F16D -104.0(8) . . . . ?
C30 C31 C34 F16D 77.0(8) . . . . ?
C32 C31 C34 F17 119.6(5) . . . . ?
C30 C31 C34 F17 -59.3(5) . . . . ?
C32 C31 C34 F16 -16.1(4) . . . . ?
C30 C31 C34 F16 165.0(3) . . . . ?
C32 C31 C34 F18D 134.8(13) . . . . ?
C30 C31 C34 F18D -44.1(14) . . . . ?
C32 C31 C34 F18 -128.0(3) . . . . ?
C30 C31 C34 F18 53.1(4) . . . . ?
C32 C31 C34 F17D 43.6(7) . . . . ?
C30 C31 C34 F17D -135.3(6) . . . . ?
O2 P2 C35 C36 -90.0(2) . . . . ?
C10 P2 C35 C36 34.7(2) . . . . ?
C27 P2 C35 C36 145.53(19) . . . . ?
O2 P2 C35 C40 87.3(2) . . . . ?
C10 P2 C35 C40 -148.0(2) . . . . ?
C27 P2 C35 C40 -37.2(2) . . . . ?
C40 C35 C36 C37 -0.8(4) . . . . ?
P2 C35 C36 C37 176.49(19) . . . . ?
C35 C36 C37 C38 0.2(4) . . . . ?
C35 C36 C37 C41 -179.1(2) . . . . ?
C36 C37 C38 C39 0.8(4) . . . . ?
C41 C37 C38 C39 -180.0(2) . . . . ?
C37 C38 C39 C40 -1.1(4) . . . . ?
C37 C38 C39 C42 176.8(2) . . . . ?
C38 C39 C40 C35 0.4(4) . . . . ?
C42 C39 C40 C35 -177.5(2) . . . . ?
C36 C35 C40 C39 0.5(3) . . . . ?
P2 C35 C40 C39 -176.73(18) . . . . ?
C36 C37 C41 F21 88.5(3) . . . . ?
C38 C37 C41 F21 -90.8(3) . . . . ?
C36 C37 C41 F20 -152.3(3) . . . . ?
C38 C37 C41 F20 28.5(4) . . . . ?
C36 C37 C41 F19 -32.7(4) . . . . ?
C38 C37 C41 F19 148.1(3) . . . . ?
C38 C39 C42 F24 32.8(3) . . . . ?
C40 C39 C42 F24 -149.3(2) . . . . ?
C38 C39 C42 F23 154.3(2) . . . . ?
C40 C39 C42 F23 -27.8(3) . . . . ?
C38 C39 C42 F22 -86.9(3) . . . . ?
C40 C39 C42 F22 91.1(3) . . . . ?
C1S C2S C3S C4S 169.8(13) . . . . ?
C2S C3S C4S C5S 176.2(12) . . . . ?
C1D C2D C3D C4D 174(2) . . . . ?
C2D C3D C4D C5D -174(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16 O2 0.95 2.57 3.507(3) 170.5 2_645
C20 H20 F14 0.95 2.55 3.458(4) 161.0 3_675
C24 H24 O2 0.95 2.58 3.500(3) 163.1 2_645
C32 H32 O1 0.95 2.58 3.447(3) 152.2 .
C36 H36 F11 0.95 2.59 3.218(4) 124.2 2_655

_refine_diff_density_max         0.872
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_17148
_database_code_depnum_ccdc_archive 'CCDC 2083584'
loop_
_audit_author_name
_audit_author_address
'Maren Pink' 'Indiana University'
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H18 Cl2 F24 P2 Pt'
_chemical_formula_sum            'C42 H18 Cl2 F24 P2 Pt'
_chemical_formula_weight         1306.49

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.4013(13)
_cell_length_b                   23.743(2)
_cell_length_c                   14.4223(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.623(4)
_cell_angle_gamma                90
_cell_volume                     4524.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9884
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      30.04

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_F_000             2512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    3.422
_shelx_estimated_absorpt_T_min   0.507
_shelx_estimated_absorpt_T_max   0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5481
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_details      
'0.50 degree frames measured for 30 seconds each'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 83.33
_diffrn_reflns_number            35328
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.541
_diffrn_reflns_theta_max         30.062
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13121
_reflns_number_gt                10711
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_cell_refinement       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'APEX II v2014.11-0 (Bruker, 2014)'
_computing_structure_solution    'SHELX (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2016)'
_computing_publication_material  'SHELXTL (Bruker, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+7.8136P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13121
_refine_ls_number_parameters     690
_refine_ls_number_restraints     1020
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0740
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

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 0.30481(2) 0.29140(2) 0.70220(2) 0.01890(4) Uani 1 1 d . U . . .
Cl1 Cl 0.45333(7) 0.25862(4) 0.79401(6) 0.0358(2) Uani 1 1 d . U . . .
Cl2 Cl 0.20954(7) 0.27532(4) 0.82151(6) 0.03361(19) Uani 1 1 d . U . . .
P1 P 0.39263(6) 0.31810(3) 0.59389(5) 0.01943(15) Uani 1 1 d . U . . .
P2 P 0.16690(6) 0.31825(3) 0.60693(5) 0.01895(15) Uani 1 1 d . U . . .
F1 F 0.7630(2) 0.23611(13) 0.4006(2) 0.0717(9) Uani 1 1 d . U . . .
F2 F 0.7855(2) 0.30083(13) 0.50122(19) 0.0619(8) Uani 1 1 d . U . . .
F3 F 0.6831(2) 0.31401(15) 0.3742(2) 0.0725(9) Uani 1 1 d . U . . .
F13 F -0.0615(2) 0.09547(10) 0.43538(15) 0.0472(6) Uani 1 1 d . U . . .
F14 F 0.09081(18) 0.11949(10) 0.42720(16) 0.0455(6) Uani 1 1 d . U . . .
F15 F -0.0328(2) 0.16081(10) 0.34096(14) 0.0490(6) Uani 1 1 d . U . . .
F16 F -0.0983(2) 0.20393(14) 0.79067(17) 0.0644(8) Uani 1 1 d . U . . .
F17 F -0.1967(2) 0.26017(12) 0.70624(18) 0.0562(7) Uani 1 1 d . U . . .
F18 F -0.2120(2) 0.17233(13) 0.6819(2) 0.0709(9) Uani 1 1 d . U . . .
C1 C 0.3057(2) 0.33718(13) 0.48833(19) 0.0189(6) Uani 1 1 d . U . . .
C2 C 0.3382(2) 0.35024(14) 0.4056(2) 0.0226(6) Uani 1 1 d . U . . .
H2 H 0.4083 0.3486 0.4024 0.027 Uiso 1 1 calc R U . . .
C3 C 0.2684(2) 0.36609(13) 0.3252(2) 0.0220(6) Uani 1 1 d . U . . .
C4 C 0.3003(3) 0.37979(14) 0.2381(2) 0.0271(7) Uani 1 1 d . U . . .
H4 H 0.3695 0.3763 0.2319 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2308(3) 0.39787(15) 0.1640(2) 0.0323(8) Uani 1 1 d . U . . .
H5 H 0.2525 0.4076 0.1066 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1281(3) 0.40234(15) 0.1711(2) 0.0303(7) Uani 1 1 d . U . . .
H6 H 0.0815 0.4163 0.1193 0.036 Uiso 1 1 calc R U . . .
C7 C 0.0939(3) 0.38680(14) 0.2520(2) 0.0263(7) Uani 1 1 d . U . . .
H7 H 0.0236 0.3884 0.2550 0.032 Uiso 1 1 calc R U . . .
C8 C 0.1638(2) 0.36839(13) 0.3311(2) 0.0219(6) Uani 1 1 d . U . . .
C9 C 0.1314(2) 0.35284(13) 0.4164(2) 0.0218(6) Uani 1 1 d . U . . .
H9 H 0.0613 0.3528 0.4201 0.026 Uiso 1 1 calc R U . . .
C10 C 0.2013(2) 0.33769(13) 0.49398(19) 0.0197(6) Uani 1 1 d . U . . .
C11 C 0.4838(2) 0.27066(14) 0.5573(2) 0.0220(6) Uani 1 1 d . U . . .
C12 C 0.5647(2) 0.29095(15) 0.5179(2) 0.0245(6) Uani 1 1 d . U . . .
H12 H 0.5755 0.3304 0.5140 0.029 Uiso 1 1 calc R U . . .
C13 C 0.6297(2) 0.25325(16) 0.4841(2) 0.0277(7) Uani 1 1 d . U . . .
C14 C 0.6149(3) 0.19611(16) 0.4897(2) 0.0351(8) Uani 1 1 d . U . . .
H14 H 0.6597 0.1705 0.4671 0.042 Uiso 1 1 calc R U . . .
C15 C 0.5340(3) 0.17620(16) 0.5287(3) 0.0382(9) Uani 1 1 d . U . . .
C16 C 0.4681(3) 0.21279(15) 0.5623(2) 0.0322(7) Uani 1 1 d . U . . .
H16 H 0.4127 0.1986 0.5885 0.039 Uiso 1 1 calc R U . . .
C17 C 0.7143(3) 0.27662(19) 0.4391(3) 0.0384(8) Uani 1 1 d . U . . .
C18 C 0.5170(4) 0.1136(2) 0.5320(4) 0.0711(14) Uani 1 1 d D U . . .
F4 F 0.4490(4) 0.09790(16) 0.5810(4) 0.0858(16) Uani 0.785(4) 1 d D U P A 1
F5 F 0.4910(5) 0.09252(19) 0.4454(4) 0.1016(16) Uani 0.785(4) 1 d D U P A 1
F6 F 0.6039(4) 0.08613(18) 0.5627(5) 0.1028(18) Uani 0.785(4) 1 d D U P A 1
F4D F 0.5183(14) 0.0982(6) 0.6219(9) 0.0858(16) Uani 0.215(4) 1 d D U P A 2
F5D F 0.4172(11) 0.1026(7) 0.4937(14) 0.1016(16) Uani 0.215(4) 1 d D U P A 2
F6D F 0.5678(17) 0.0807(7) 0.4881(16) 0.1028(18) Uani 0.215(4) 1 d D U P A 2
C19 C 0.4632(2) 0.38157(14) 0.6336(2) 0.0223(6) Uani 1 1 d . U . . .
C20 C 0.4196(3) 0.43423(14) 0.6142(2) 0.0268(7) Uani 1 1 d . U . . .
H20 H 0.3555 0.4374 0.5750 0.032 Uiso 1 1 calc R U . . .
C21 C 0.4697(3) 0.48240(15) 0.6521(2) 0.0311(7) Uani 1 1 d . U . . .
C22 C 0.5638(3) 0.47863(16) 0.7086(3) 0.0343(8) Uani 1 1 d . U . . .
H22 H 0.5981 0.5116 0.7338 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6072(3) 0.42593(15) 0.7277(2) 0.0311(7) Uani 1 1 d . U . . .
C24 C 0.5573(3) 0.37748(15) 0.6921(2) 0.0283(7) Uani 1 1 d . U . . .
H24 H 0.5868 0.3416 0.7074 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4209(3) 0.53873(17) 0.6299(3) 0.0443(9) Uani 1 1 d D U . . .
F7 F 0.3216(8) 0.5361(12) 0.6199(15) 0.060(2) Uani 0.380(12) 1 d D U P B 1
F8 F 0.4504(12) 0.5730(5) 0.7056(8) 0.0654(19) Uani 0.380(12) 1 d D U P B 1
F9 F 0.4504(10) 0.5609(6) 0.5560(8) 0.0680(17) Uani 0.380(12) 1 d D U P B 1
F7D F 0.3260(5) 0.5401(7) 0.6479(8) 0.060(2) Uani 0.620(12) 1 d D U P B 2
F8D F 0.4692(6) 0.5827(3) 0.6724(6) 0.0654(19) Uani 0.620(12) 1 d D U P B 2
F9D F 0.4081(7) 0.5508(3) 0.5355(4) 0.0680(17) Uani 0.620(12) 1 d D U P B 2
C26 C 0.7083(3) 0.42142(17) 0.7896(3) 0.0435(9) Uani 1 1 d D U . . .
F10 F 0.7475(4) 0.3721(2) 0.7943(7) 0.099(2) Uani 0.649(5) 1 d D U P C 1
F11 F 0.7729(4) 0.4578(3) 0.7707(4) 0.0619(14) Uani 0.649(5) 1 d D U P C 1
F12 F 0.6995(3) 0.4341(4) 0.8799(3) 0.0804(14) Uani 0.649(5) 1 d D U P C 1
F10D F 0.7742(7) 0.3917(6) 0.7425(6) 0.0804(14) Uani 0.351(5) 1 d D U P C 2
F11D F 0.7574(10) 0.4675(4) 0.8050(12) 0.099(2) Uani 0.351(5) 1 d D U P C 2
F12D F 0.7122(6) 0.3910(5) 0.8610(7) 0.0619(14) Uani 0.351(5) 1 d D U P C 2
C27 C 0.0690(2) 0.26473(13) 0.5853(2) 0.0209(6) Uani 1 1 d . U . . .
C28 C 0.0672(2) 0.22550(14) 0.5130(2) 0.0226(6) Uani 1 1 d . U . . .
H28 H 0.1145 0.2282 0.4709 0.027 Uiso 1 1 calc R U . . .
C29 C -0.0039(3) 0.18252(14) 0.5029(2) 0.0247(6) Uani 1 1 d . U . . .
C30 C -0.0735(2) 0.17793(14) 0.5637(2) 0.0244(6) Uani 1 1 d . U . . .
H30 H -0.1224 0.1486 0.5560 0.029 Uiso 1 1 calc R U . . .
C31 C -0.0707(2) 0.21679(14) 0.6358(2) 0.0256(7) Uani 1 1 d . U . . .
C32 C -0.0002(2) 0.25957(14) 0.6474(2) 0.0234(6) Uani 1 1 d . U . . .
H32 H 0.0014 0.2856 0.6976 0.028 Uiso 1 1 calc R U . . .
C33 C -0.0018(3) 0.13949(15) 0.4268(2) 0.0311(7) Uani 1 1 d . U . . .
C34 C -0.1447(3) 0.21304(16) 0.7033(3) 0.0344(8) Uani 1 1 d . U . . .
C35 C 0.1022(2) 0.37962(13) 0.6437(2) 0.0228(6) Uani 1 1 d . U . . .
C36 C 0.0067(3) 0.39463(14) 0.5962(2) 0.0267(7) Uani 1 1 d . U . . .
H36 H -0.0273 0.3712 0.5476 0.032 Uiso 1 1 calc R U . . .
C37 C -0.0389(3) 0.44392(16) 0.6200(3) 0.0328(7) Uani 1 1 d . U . . .
C38 C 0.0079(3) 0.47708(16) 0.6926(3) 0.0371(8) Uani 1 1 d . U . . .
H38 H -0.0242 0.5103 0.7097 0.045 Uiso 1 1 calc R U . . .
C39 C 0.1020(3) 0.46190(15) 0.7405(3) 0.0341(8) Uani 1 1 d . U . . .
C40 C 0.1501(3) 0.41345(14) 0.7163(2) 0.0267(7) Uani 1 1 d . U . . .
H40 H 0.2152 0.4036 0.7492 0.032 Uiso 1 1 calc R U . . .
C41 C -0.1380(3) 0.46020(19) 0.5629(3) 0.0476(10) Uani 1 1 d D U . . .
F19D F -0.1254(7) 0.4964(5) 0.4956(8) 0.0650(13) Uani 0.329(8) 1 d D U P D 1
F20D F -0.1864(11) 0.4956(6) 0.6165(8) 0.0765(17) Uani 0.329(8) 1 d D U P D 1
F21D F -0.1988(9) 0.4211(4) 0.5323(11) 0.0767(18) Uani 0.329(8) 1 d D U P D 1
F19 F -0.1773(5) 0.5069(2) 0.5848(6) 0.0767(18) Uani 0.671(8) 1 d D U P D 2
F20 F -0.2101(4) 0.4219(2) 0.5689(4) 0.0650(13) Uani 0.671(8) 1 d D U P D 2
F21 F -0.1333(4) 0.4599(4) 0.4703(3) 0.0765(17) Uani 0.671(8) 1 d D U P D 2
C42 C 0.1531(4) 0.49962(18) 0.8185(3) 0.0563(11) Uani 1 1 d D U . . .
F22 F 0.0865(5) 0.5124(4) 0.8770(4) 0.0741(16) Uani 0.705(13) 1 d D U P E 1
F23 F 0.1771(9) 0.5490(4) 0.7869(11) 0.089(2) Uani 0.705(13) 1 d D U P E 1
F24 F 0.2307(5) 0.4757(3) 0.8726(5) 0.0718(19) Uani 0.705(13) 1 d D U P E 1
F22D F 0.1173(13) 0.5003(9) 0.8966(9) 0.0741(16) Uani 0.295(13) 1 d D U P E 2
F23D F 0.149(2) 0.5532(9) 0.787(3) 0.089(2) Uani 0.295(13) 1 d D U P E 2
F24D F 0.2544(8) 0.4912(7) 0.8338(12) 0.0718(19) Uani 0.295(13) 1 d D U P E 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 P1 2.2003(8) . ?
Pt1 P2 2.2048(8) . ?
Pt1 Cl1 2.3323(9) . ?
Pt1 Cl2 2.3391(8) . ?
P1 C11 1.804(3) . ?
P1 C1 1.813(3) . ?
P1 C19 1.820(3) . ?
P2 C27 1.815(3) . ?
P2 C35 1.819(3) . ?
P2 C10 1.825(3) . ?
F1 C17 1.334(5) . ?
F2 C17 1.325(5) . ?
F3 C17 1.307(5) . ?
F13 C33 1.335(4) . ?
F14 C33 1.327(4) . ?
F15 C33 1.338(4) . ?
F16 C34 1.327(5) . ?
F17 C34 1.323(5) . ?
F18 C34 1.323(5) . ?
C1 C2 1.372(4) . ?
C1 C10 1.415(4) . ?
C2 C3 1.414(4) . ?
C2 H2 0.9500 . ?
C3 C8 1.419(5) . ?
C3 C4 1.430(4) . ?
C4 C5 1.364(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.373(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.419(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(4) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C11 C12 1.392(4) . ?
C11 C16 1.393(5) . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(5) . ?
C13 C17 1.504(5) . ?
C14 C15 1.384(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(5) . ?
C15 C18 1.507(6) . ?
C16 H16 0.9500 . ?
C18 F6D 1.272(12) . ?
C18 F4 1.298(6) . ?
C18 F5 1.336(7) . ?
C18 F6 1.343(7) . ?
C18 F4D 1.345(12) . ?
C18 F5D 1.383(12) . ?
C19 C20 1.388(5) . ?
C19 C24 1.398(4) . ?
C20 C21 1.391(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(5) . ?
C21 C25 1.499(5) . ?
C22 C23 1.388(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(5) . ?
C23 C26 1.497(5) . ?
C24 H24 0.9500 . ?
C25 F9 1.308(9) . ?
C25 F7 1.316(11) . ?
C25 F8D 1.323(6) . ?
C25 F7D 1.340(8) . ?
C25 F8 1.366(10) . ?
C25 F9D 1.375(7) . ?
C26 F12D 1.252(7) . ?
C26 F11D 1.276(10) . ?
C26 F10 1.281(6) . ?
C26 F11 1.283(6) . ?
C26 F12 1.362(6) . ?
C26 F10D 1.391(9) . ?
C27 C28 1.395(4) . ?
C27 C32 1.398(4) . ?
C28 C29 1.388(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(4) . ?
C29 C33 1.503(5) . ?
C30 C31 1.386(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(5) . ?
C31 C34 1.503(5) . ?
C32 H32 0.9500 . ?
C35 C40 1.389(4) . ?
C35 C36 1.394(5) . ?
C36 C37 1.389(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(5) . ?
C37 C41 1.491(6) . ?
C38 C39 1.380(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(5) . ?
C39 C42 1.510(5) . ?
C40 H40 0.9500 . ?
C41 F21D 1.265(10) . ?
C41 F19 1.289(6) . ?
C41 F19D 1.329(9) . ?
C41 F20 1.340(6) . ?
C41 F21 1.348(6) . ?
C41 F20D 1.376(10) . ?
C42 F22D 1.296(11) . ?
C42 F23 1.318(8) . ?
C42 F24 1.320(6) . ?
C42 F23D 1.351(13) . ?
C42 F24D 1.354(11) . ?
C42 F22 1.360(7) . ?

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
P1 Pt1 P2 88.08(3) . . ?
P1 Pt1 Cl1 89.55(3) . . ?
P2 Pt1 Cl1 175.72(3) . . ?
P1 Pt1 Cl2 172.65(3) . . ?
P2 Pt1 Cl2 90.11(3) . . ?
Cl1 Pt1 Cl2 92.68(3) . . ?
C11 P1 C1 106.39(14) . . ?
C11 P1 C19 105.52(15) . . ?
C1 P1 C19 106.52(14) . . ?
C11 P1 Pt1 119.75(11) . . ?
C1 P1 Pt1 108.86(10) . . ?
C19 P1 Pt1 109.06(10) . . ?
C27 P2 C35 104.19(15) . . ?
C27 P2 C10 107.85(13) . . ?
C35 P2 C10 105.17(14) . . ?
C27 P2 Pt1 114.26(10) . . ?
C35 P2 Pt1 116.12(11) . . ?
C10 P2 Pt1 108.61(10) . . ?
C2 C1 C10 120.6(3) . . ?
C2 C1 P1 122.3(2) . . ?
C10 C1 P1 117.2(2) . . ?
C1 C2 C3 120.7(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C8 119.0(3) . . ?
C2 C3 C4 121.8(3) . . ?
C8 C3 C4 119.2(3) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 119.7(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C3 C8 C7 119.3(3) . . ?
C3 C8 C9 119.4(3) . . ?
C7 C8 C9 121.3(3) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C1 119.9(3) . . ?
C9 C10 P2 123.4(2) . . ?
C1 C10 P2 116.7(2) . . ?
C12 C11 C16 119.7(3) . . ?
C12 C11 P1 121.0(3) . . ?
C16 C11 P1 119.1(2) . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 C17 121.1(3) . . ?
C12 C13 C17 118.3(3) . . ?
C13 C14 C15 119.4(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 C18 120.0(4) . . ?
C14 C15 C18 118.9(4) . . ?
C15 C16 C11 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C11 C16 H16 120.3 . . ?
F3 C17 F2 107.3(4) . . ?
F3 C17 F1 108.2(3) . . ?
F2 C17 F1 104.4(3) . . ?
F3 C17 C13 112.7(3) . . ?
F2 C17 C13 112.2(3) . . ?
F1 C17 C13 111.7(4) . . ?
F4 C18 F5 107.7(5) . . ?
F4 C18 F6 109.3(5) . . ?
F5 C18 F6 101.7(5) . . ?
F6D C18 F4D 113.1(12) . . ?
F6D C18 F5D 104.4(13) . . ?
F4D C18 F5D 101.0(10) . . ?
F6D C18 C15 119.5(10) . . ?
F4 C18 C15 115.1(4) . . ?
F5 C18 C15 110.9(5) . . ?
F6 C18 C15 111.2(5) . . ?
F4D C18 C15 108.7(8) . . ?
F5D C18 C15 108.3(8) . . ?
C20 C19 C24 119.4(3) . . ?
C20 C19 P1 120.2(2) . . ?
C24 C19 P1 120.1(3) . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 C25 120.3(3) . . ?
C20 C21 C25 119.1(3) . . ?
C21 C22 C23 119.0(3) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 C26 119.6(3) . . ?
C22 C23 C26 119.4(3) . . ?
C23 C24 C19 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
F9 C25 F7 111.5(11) . . ?
F8D C25 F7D 107.3(7) . . ?
F9 C25 F8 108.9(7) . . ?
F7 C25 F8 105.6(11) . . ?
F8D C25 F9D 105.3(5) . . ?
F7D C25 F9D 102.8(6) . . ?
F9 C25 C21 110.6(7) . . ?
F7 C25 C21 112.2(13) . . ?
F8D C25 C21 116.3(5) . . ?
F7D C25 C21 112.0(8) . . ?
F8 C25 C21 107.7(7) . . ?
F9D C25 C21 112.0(5) . . ?
F12D C26 F11D 113.7(8) . . ?
F10 C26 F11 110.0(5) . . ?
F10 C26 F12 104.6(5) . . ?
F11 C26 F12 102.9(4) . . ?
F12D C26 F10D 99.6(7) . . ?
F11D C26 F10D 99.7(8) . . ?
F12D C26 C23 116.1(5) . . ?
F11D C26 C23 115.5(6) . . ?
F10 C26 C23 114.8(4) . . ?
F11 C26 C23 113.6(4) . . ?
F12 C26 C23 109.9(4) . . ?
F10D C26 C23 109.3(5) . . ?
C28 C27 C32 119.3(3) . . ?
C28 C27 P2 121.2(2) . . ?
C32 C27 P2 119.3(2) . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 C33 120.4(3) . . ?
C28 C29 C33 118.6(3) . . ?
C31 C30 C29 119.0(3) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 C34 118.6(3) . . ?
C30 C31 C34 120.5(3) . . ?
C31 C32 C27 120.1(3) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
F14 C33 F13 107.1(3) . . ?
F14 C33 F15 106.6(3) . . ?
F13 C33 F15 106.5(3) . . ?
F14 C33 C29 111.9(3) . . ?
F13 C33 C29 112.3(3) . . ?
F15 C33 C29 112.2(3) . . ?
F17 C34 F18 106.5(3) . . ?
F17 C34 F16 105.8(3) . . ?
F18 C34 F16 107.2(3) . . ?
F17 C34 C31 112.3(3) . . ?
F18 C34 C31 113.0(3) . . ?
F16 C34 C31 111.6(3) . . ?
C40 C35 C36 119.6(3) . . ?
C40 C35 P2 120.0(3) . . ?
C36 C35 P2 120.3(2) . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 C41 121.5(3) . . ?
C36 C37 C41 118.1(3) . . ?
C37 C38 C39 119.7(3) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 120.9(3) . . ?
C38 C39 C42 118.7(3) . . ?
C40 C39 C42 120.4(4) . . ?
C35 C40 C39 119.5(3) . . ?
C35 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
F21D C41 F19D 111.9(8) . . ?
F19 C41 F20 103.9(5) . . ?
F19 C41 F21 109.7(5) . . ?
F20 C41 F21 102.4(5) . . ?
F21D C41 F20D 108.0(9) . . ?
F19D C41 F20D 98.3(7) . . ?
F21D C41 C37 117.7(6) . . ?
F19 C41 C37 116.8(4) . . ?
F19D C41 C37 111.1(5) . . ?
F20 C41 C37 111.9(4) . . ?
F21 C41 C37 111.1(4) . . ?
F20D C41 C37 107.9(7) . . ?
F23 C42 F24 111.9(7) . . ?
F22D C42 F23D 106.6(16) . . ?
F22D C42 F24D 111.6(9) . . ?
F23D C42 F24D 100.2(14) . . ?
F23 C42 F22 103.8(7) . . ?
F24 C42 F22 105.3(5) . . ?
F22D C42 C39 117.9(10) . . ?
F23 C42 C39 112.2(8) . . ?
F24 C42 C39 113.5(4) . . ?
F23D C42 C39 108.5(18) . . ?
F24D C42 C39 110.6(7) . . ?
F22 C42 C39 109.4(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
C11 P1 C1 C2 -43.1(3) . . . . ?
C19 P1 C1 C2 69.1(3) . . . . ?
Pt1 P1 C1 C2 -173.4(2) . . . . ?
C11 P1 C1 C10 136.4(2) . . . . ?
C19 P1 C1 C10 -111.4(2) . . . . ?
Pt1 P1 C1 C10 6.0(3) . . . . ?
C10 C1 C2 C3 1.9(5) . . . . ?
P1 C1 C2 C3 -178.7(2) . . . . ?
C1 C2 C3 C8 0.1(5) . . . . ?
C1 C2 C3 C4 -179.9(3) . . . . ?
C2 C3 C4 C5 -176.3(3) . . . . ?
C8 C3 C4 C5 3.7(5) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C4 C5 C6 C7 -2.2(5) . . . . ?
C5 C6 C7 C8 2.9(5) . . . . ?
C2 C3 C8 C7 177.1(3) . . . . ?
C4 C3 C8 C7 -3.0(4) . . . . ?
C2 C3 C8 C9 -2.2(4) . . . . ?
C4 C3 C8 C9 177.7(3) . . . . ?
C6 C7 C8 C3 -0.3(5) . . . . ?
C6 C7 C8 C9 179.0(3) . . . . ?
C3 C8 C9 C10 2.5(5) . . . . ?
C7 C8 C9 C10 -176.8(3) . . . . ?
C8 C9 C10 C1 -0.6(5) . . . . ?
C8 C9 C10 P2 178.9(2) . . . . ?
C2 C1 C10 C9 -1.7(5) . . . . ?
P1 C1 C10 C9 178.9(2) . . . . ?
C2 C1 C10 P2 178.8(2) . . . . ?
P1 C1 C10 P2 -0.6(3) . . . . ?
C27 P2 C10 C9 51.1(3) . . . . ?
C35 P2 C10 C9 -59.6(3) . . . . ?
Pt1 P2 C10 C9 175.5(2) . . . . ?
C27 P2 C10 C1 -129.4(2) . . . . ?
C35 P2 C10 C1 119.9(2) . . . . ?
Pt1 P2 C10 C1 -5.0(3) . . . . ?
C1 P1 C11 C12 80.2(3) . . . . ?
C19 P1 C11 C12 -32.7(3) . . . . ?
Pt1 P1 C11 C12 -156.0(2) . . . . ?
C1 P1 C11 C16 -94.9(3) . . . . ?
C19 P1 C11 C16 152.2(3) . . . . ?
Pt1 P1 C11 C16 28.9(3) . . . . ?
C16 C11 C12 C13 -0.3(5) . . . . ?
P1 C11 C12 C13 -175.4(2) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C11 C12 C13 C17 178.1(3) . . . . ?
C12 C13 C14 C15 0.5(5) . . . . ?
C17 C13 C14 C15 -177.7(3) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C13 C14 C15 C18 178.3(4) . . . . ?
C14 C15 C16 C11 -0.4(6) . . . . ?
C18 C15 C16 C11 -178.9(4) . . . . ?
C12 C11 C16 C15 0.6(5) . . . . ?
P1 C11 C16 C15 175.8(3) . . . . ?
C14 C13 C17 F3 127.5(4) . . . . ?
C12 C13 C17 F3 -50.8(5) . . . . ?
C14 C13 C17 F2 -111.3(4) . . . . ?
C12 C13 C17 F2 70.4(4) . . . . ?
C14 C13 C17 F1 5.5(5) . . . . ?
C12 C13 C17 F1 -172.8(3) . . . . ?
C16 C15 C18 F6D 169.1(14) . . . . ?
C14 C15 C18 F6D -9.5(15) . . . . ?
C16 C15 C18 F4 -10.7(8) . . . . ?
C14 C15 C18 F4 170.7(5) . . . . ?
C16 C15 C18 F5 111.9(5) . . . . ?
C14 C15 C18 F5 -66.6(6) . . . . ?
C16 C15 C18 F6 -135.6(5) . . . . ?
C14 C15 C18 F6 45.8(6) . . . . ?
C16 C15 C18 F4D -59.1(10) . . . . ?
C14 C15 C18 F4D 122.4(9) . . . . ?
C16 C15 C18 F5D 49.8(10) . . . . ?
C14 C15 C18 F5D -128.8(9) . . . . ?
C11 P1 C19 C20 141.5(3) . . . . ?
C1 P1 C19 C20 28.6(3) . . . . ?
Pt1 P1 C19 C20 -88.7(3) . . . . ?
C11 P1 C19 C24 -45.2(3) . . . . ?
C1 P1 C19 C24 -158.1(3) . . . . ?
Pt1 P1 C19 C24 84.6(3) . . . . ?
C24 C19 C20 C21 0.6(5) . . . . ?
P1 C19 C20 C21 173.9(3) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C19 C20 C21 C25 180.0(3) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C25 C21 C22 C23 -179.9(4) . . . . ?
C21 C22 C23 C24 -0.8(6) . . . . ?
C21 C22 C23 C26 -179.3(3) . . . . ?
C22 C23 C24 C19 2.0(5) . . . . ?
C26 C23 C24 C19 -179.4(3) . . . . ?
C20 C19 C24 C23 -1.9(5) . . . . ?
P1 C19 C24 C23 -175.3(3) . . . . ?
C22 C21 C25 F9 87.1(8) . . . . ?
C20 C21 C25 F9 -92.2(8) . . . . ?
C22 C21 C25 F7 -147.6(10) . . . . ?
C20 C21 C25 F7 33.1(11) . . . . ?
C22 C21 C25 F8D -4.6(7) . . . . ?
C20 C21 C25 F8D 176.1(6) . . . . ?
C22 C21 C25 F7D -128.5(6) . . . . ?
C20 C21 C25 F7D 52.2(7) . . . . ?
C22 C21 C25 F8 -31.9(8) . . . . ?
C20 C21 C25 F8 148.8(7) . . . . ?
C22 C21 C25 F9D 116.5(6) . . . . ?
C20 C21 C25 F9D -62.8(6) . . . . ?
C24 C23 C26 F12D -55.6(9) . . . . ?
C22 C23 C26 F12D 123.0(8) . . . . ?
C24 C23 C26 F11D 167.5(10) . . . . ?
C22 C23 C26 F11D -13.9(11) . . . . ?
C24 C23 C26 F10 9.2(8) . . . . ?
C22 C23 C26 F10 -172.2(6) . . . . ?
C24 C23 C26 F11 137.1(5) . . . . ?
C22 C23 C26 F11 -44.3(6) . . . . ?
C24 C23 C26 F12 -108.3(5) . . . . ?
C22 C23 C26 F12 70.3(6) . . . . ?
C24 C23 C26 F10D 56.0(8) . . . . ?
C22 C23 C26 F10D -125.4(7) . . . . ?
C35 P2 C27 C28 144.6(3) . . . . ?
C10 P2 C27 C28 33.2(3) . . . . ?
Pt1 P2 C27 C28 -87.6(3) . . . . ?
C35 P2 C27 C32 -41.2(3) . . . . ?
C10 P2 C27 C32 -152.6(2) . . . . ?
Pt1 P2 C27 C32 86.5(3) . . . . ?
C32 C27 C28 C29 0.9(5) . . . . ?
P2 C27 C28 C29 175.1(2) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C27 C28 C29 C33 -177.7(3) . . . . ?
C28 C29 C30 C31 -0.5(5) . . . . ?
C33 C29 C30 C31 177.1(3) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
C29 C30 C31 C34 -179.8(3) . . . . ?
C30 C31 C32 C27 0.8(5) . . . . ?
C34 C31 C32 C27 -179.2(3) . . . . ?
C28 C27 C32 C31 -1.3(5) . . . . ?
P2 C27 C32 C31 -175.6(2) . . . . ?
C30 C29 C33 F14 -129.3(3) . . . . ?
C28 C29 C33 F14 48.4(4) . . . . ?
C30 C29 C33 F13 -8.9(5) . . . . ?
C28 C29 C33 F13 168.8(3) . . . . ?
C30 C29 C33 F15 111.0(4) . . . . ?
C28 C29 C33 F15 -71.3(4) . . . . ?
C32 C31 C34 F17 56.0(5) . . . . ?
C30 C31 C34 F17 -124.1(4) . . . . ?
C32 C31 C34 F18 176.4(3) . . . . ?
C30 C31 C34 F18 -3.7(5) . . . . ?
C32 C31 C34 F16 -62.7(4) . . . . ?
C30 C31 C34 F16 117.3(4) . . . . ?
C27 P2 C35 C40 139.8(3) . . . . ?
C10 P2 C35 C40 -106.8(3) . . . . ?
Pt1 P2 C35 C40 13.2(3) . . . . ?
C27 P2 C35 C36 -43.5(3) . . . . ?
C10 P2 C35 C36 69.8(3) . . . . ?
Pt1 P2 C35 C36 -170.1(2) . . . . ?
C40 C35 C36 C37 1.7(5) . . . . ?
P2 C35 C36 C37 -175.0(3) . . . . ?
C35 C36 C37 C38 -2.5(5) . . . . ?
C35 C36 C37 C41 175.9(3) . . . . ?
C36 C37 C38 C39 1.6(6) . . . . ?
C41 C37 C38 C39 -176.8(4) . . . . ?
C37 C38 C39 C40 0.0(6) . . . . ?
C37 C38 C39 C42 178.6(4) . . . . ?
C36 C35 C40 C39 0.0(5) . . . . ?
P2 C35 C40 C39 176.6(3) . . . . ?
C38 C39 C40 C35 -0.8(5) . . . . ?
C42 C39 C40 C35 -179.4(4) . . . . ?
C38 C37 C41 F21D -146.4(10) . . . . ?
C36 C37 C41 F21D 35.2(10) . . . . ?
C38 C37 C41 F19 0.3(7) . . . . ?
C36 C37 C41 F19 -178.1(5) . . . . ?
C38 C37 C41 F19D 82.8(8) . . . . ?
C36 C37 C41 F19D -95.6(8) . . . . ?
C38 C37 C41 F20 -119.2(5) . . . . ?
C36 C37 C41 F20 62.4(5) . . . . ?
C38 C37 C41 F21 127.0(6) . . . . ?
C36 C37 C41 F21 -51.4(6) . . . . ?
C38 C37 C41 F20D -23.9(9) . . . . ?
C36 C37 C41 F20D 157.7(8) . . . . ?
C38 C39 C42 F22D 72.6(11) . . . . ?
C40 C39 C42 F22D -108.8(10) . . . . ?
C38 C39 C42 F23 -65.9(7) . . . . ?
C40 C39 C42 F23 112.7(7) . . . . ?
C38 C39 C42 F24 166.0(6) . . . . ?
C40 C39 C42 F24 -15.4(7) . . . . ?
C38 C39 C42 F23D -48.5(15) . . . . ?
C40 C39 C42 F23D 130.1(14) . . . . ?
C38 C39 C42 F24D -157.5(10) . . . . ?
C40 C39 C42 F24D 21.1(11) . . . . ?
C38 C39 C42 F22 48.7(6) . . . . ?
C40 C39 C42 F22 -132.7(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C28 H28 Cl2 0.95 2.68 3.610(3) 165.6 4_565
C32 H32 F15 0.95 2.53 3.459(4) 164.8 4_566

_refine_diff_density_max         1.272
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_17144
_database_code_depnum_ccdc_archive 'CCDC 2083641'
loop_
_audit_author_name
_audit_author_address
'Chun-Hsing Chen'
;UNC Chapel Hill
United States of America
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2017-10-26
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'twin4 in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   9.1022(6)
_cell_length_b                   9.6658(7)
_cell_length_c                   20.7479(13)
_cell_angle_alpha                91.7747(18)
_cell_angle_beta                 92.4701(18)
_cell_angle_gamma                102.405(2)
_cell_volume                     1779.6(2)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C42 H40 P2 
# Dc =      1.13 Fooo =    644.00 Mu =      1.49 M =    606.73
# Found Formula = C42 H40 P2 
# Dc =      1.13 FOOO =    644.00 Mu =      1.49 M =    606.73

_chemical_formula_sum            'C42 H40 P2'
_chemical_formula_moiety         'C42 H40 P2'
_chemical_compound_source        ?
_chemical_formula_weight         606.73


_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2
_cell_measurement_theta_max      31
_cell_measurement_temperature    173

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_max          0.350

_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             644
_exptl_absorpt_coefficient_mu    0.149

# Sheldrick geometric approximatio 0.96 0.99 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_T_max  0.99
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      173
_diffrn_reflns_number            11401
_reflns_number_total             11401
_diffrn_reflns_av_R_equivalents  0.000
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 11401 
# Theoretical number of reflections is about 25214 


_diffrn_reflns_theta_min         1.967
_diffrn_reflns_theta_max         32.238
_diffrn_measured_fraction_theta_max 0.904

_diffrn_reflns_theta_full        25.146
_diffrn_measured_fraction_theta_full 0.979


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       30
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              -14
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              30

_oxford_diffrn_Wilson_B_factor   2.27
_oxford_diffrn_Wilson_scale      36.75

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.43
_refine_diff_density_max         0.48


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         11374
_refine_ls_number_restraints     0
_refine_ls_number_parameters     397
_oxford_refine_ls_R_factor_ref   0.0788
_refine_ls_wR_factor_ref         0.1878
_refine_ls_goodness_of_fit_ref   1.0066
_refine_ls_shift/su_max          0.0005205
_refine_ls_shift/su_mean         0.0000764


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        11374
_refine_ls_R_factor_all          0.0788
_refine_ls_wR_factor_all         0.1878

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8541
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_gt          0.1728

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.11P)² + 0.63P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
P1 P 0.80695(5) 0.37800(4) 0.13068(2) 0.0275 1.0000 Uani . . . . . .
P2 P 0.68331(5) -0.04538(5) 0.340679(18) 0.0274 1.0000 Uani . . . . . .
C1 C 0.85614(18) 0.21099(18) 0.12669(8) 0.0294 1.0000 Uani . . . . . .
C2 C 0.91146(18) 0.10821(17) 0.12608(7) 0.0272 1.0000 Uani . . . . . .
C3 C 0.97508(17) -0.01467(17) 0.12526(7) 0.0252 1.0000 Uani . . . . . .
C4 C 1.0734(2) -0.0366(2) 0.07790(9) 0.0368 1.0000 Uani . . . . . .
C5 C 1.1320(2) -0.1573(3) 0.07657(11) 0.0487 1.0000 Uani . . . . . .
C6 C 1.0955(3) -0.2576(2) 0.12277(13) 0.0514 1.0000 Uani . . . . . .
C7 C 1.0002(2) -0.23759(19) 0.17026(10) 0.0391 1.0000 Uani . . . . . .
C8 C 0.93866(17) -0.11674(16) 0.17250(7) 0.0251 1.0000 Uani . . . . . .
C9 C 0.84414(19) -0.09513(17) 0.22368(7) 0.0280 1.0000 Uani . . . . . .
C10 C 0.7750(2) -0.07333(18) 0.26964(7) 0.0304 1.0000 Uani . . . . . .
C11 C 0.71084(17) 0.37826(16) 0.05116(7) 0.0250 1.0000 Uani . . . . . .
C12 C 0.76251(18) 0.49221(17) 0.01235(8) 0.0289 1.0000 Uani . . . . . .
C13 C 0.69291(19) 0.50143(19) -0.04824(8) 0.0317 1.0000 Uani . . . . . .
C14 C 0.57161(19) 0.3946(2) -0.06894(8) 0.0322 1.0000 Uani . . . . . .
C15 C 0.51697(19) 0.27824(19) -0.03144(8) 0.0318 1.0000 Uani . . . . . .
C16 C 0.58816(18) 0.27220(17) 0.02885(8) 0.0275 1.0000 Uani . . . . . .
C17 C 0.7488(2) 0.6246(2) -0.09006(10) 0.0462 1.0000 Uani . . . . . .
C18 C 0.3844(3) 0.1648(3) -0.05551(11) 0.0503 1.0000 Uani . . . . . .
C19 C 0.64939(18) 0.34439(18) 0.18420(7) 0.0284 1.0000 Uani . . . . . .
C20 C 0.5604(2) 0.21073(19) 0.19418(8) 0.0323 1.0000 Uani . . . . . .
C21 C 0.4394(2) 0.1964(2) 0.23448(8) 0.0360 1.0000 Uani . . . . . .
C22 C 0.4128(3) 0.3158(3) 0.26531(10) 0.0482 1.0000 Uani . . . . . .
C23 C 0.5011(3) 0.4498(3) 0.25752(11) 0.0532 1.0000 Uani . . . . . .
C24 C 0.6191(2) 0.4628(2) 0.21637(9) 0.0382 1.0000 Uani . . . . . .
C25 C 0.3423(3) 0.0523(3) 0.24444(11) 0.0515 1.0000 Uani . . . . . .
C26 C 0.4729(5) 0.5810(4) 0.2928(2) 0.1045 1.0000 Uani . . . . . .
C27 C 0.80689(18) -0.10931(16) 0.40006(7) 0.0264 1.0000 Uani . . . . . .
C28 C 0.9513(2) -0.12677(19) 0.38801(8) 0.0314 1.0000 Uani . . . . . .
C29 C 1.0402(2) -0.1732(2) 0.43535(9) 0.0359 1.0000 Uani . . . . . .
C30 C 0.9821(2) -0.2012(2) 0.49600(8) 0.0360 1.0000 Uani . . . . . .
C31 C 0.8389(2) -0.18458(19) 0.50949(8) 0.0338 1.0000 Uani . . . . . .
C32 C 0.7507(2) -0.13993(19) 0.46094(7) 0.0311 1.0000 Uani . . . . . .
C33 C 1.1964(3) -0.1919(3) 0.42197(11) 0.0566 1.0000 Uani . . . . . .
C34 C 0.7799(3) -0.2147(3) 0.57557(9) 0.0495 1.0000 Uani . . . . . .
C35 C 0.7465(2) 0.14777(18) 0.35333(8) 0.0313 1.0000 Uani . . . . . .
C36 C 0.8632(2) 0.2300(2) 0.32116(9) 0.0376 1.0000 Uani . . . . . .
C37 C 0.9053(3) 0.3762(2) 0.33441(10) 0.0474 1.0000 Uani . . . . . .
C38 C 0.8292(3) 0.4378(2) 0.38062(12) 0.0550 1.0000 Uani . . . . . .
C39 C 0.7119(3) 0.3571(2) 0.41325(12) 0.0516 1.0000 Uani . . . . . .
C40 C 0.6710(2) 0.2124(2) 0.39867(10) 0.0405 1.0000 Uani . . . . . .
C41 C 1.0313(4) 0.4641(3) 0.29874(14) 0.0725 1.0000 Uani . . . . . .
C42 C 0.6302(4) 0.4272(3) 0.46274(18) 0.0837 1.0000 Uani . . . . . .
H41 H 1.1002 0.0321 0.0463 0.0441 1.0000 Uiso R . . . . .
H51 H 1.1977 -0.1715 0.0438 0.0584 1.0000 Uiso R . . . . .
H61 H 1.1361 -0.3402 0.1217 0.0617 1.0000 Uiso R . . . . .
H71 H 0.9758 -0.3067 0.2019 0.0470 1.0000 Uiso R . . . . .
H121 H 0.8462 0.5645 0.0273 0.0347 1.0000 Uiso R . . . . .
H141 H 0.5235 0.4003 -0.1100 0.0386 1.0000 Uiso R . . . . .
H161 H 0.5526 0.1946 0.0552 0.0330 1.0000 Uiso R . . . . .
H171 H 0.6888 0.6136 -0.1293 0.0555 1.0000 Uiso R . . . . .
H172 H 0.8507 0.6274 -0.0993 0.0555 1.0000 Uiso R . . . . .
H173 H 0.7422 0.7104 -0.0679 0.0555 1.0000 Uiso R . . . . .
H181 H 0.3629 0.0946 -0.0242 0.0604 1.0000 Uiso R . . . . .
H182 H 0.4072 0.1225 -0.0947 0.0604 1.0000 Uiso R . . . . .
H183 H 0.2993 0.2055 -0.0629 0.0604 1.0000 Uiso R . . . . .
H201 H 0.5822 0.1290 0.1734 0.0387 1.0000 Uiso R . . . . .
H221 H 0.3309 0.3063 0.2929 0.0578 1.0000 Uiso R . . . . .
H241 H 0.6801 0.5538 0.2101 0.0458 1.0000 Uiso R . . . . .
H251 H 0.2658 0.0615 0.2730 0.0619 1.0000 Uiso R . . . . .
H252 H 0.4026 -0.0071 0.2625 0.0619 1.0000 Uiso R . . . . .
H253 H 0.2972 0.0117 0.2041 0.0619 1.0000 Uiso R . . . . .
H261 H 0.5447 0.6619 0.2812 0.1252 1.0000 Uiso R . . . . .
H262 H 0.4823 0.5703 0.3381 0.1252 1.0000 Uiso R . . . . .
H263 H 0.3743 0.5928 0.2813 0.1252 1.0000 Uiso R . . . . .
H281 H 0.9898 -0.1066 0.3467 0.0376 1.0000 Uiso R . . . . .
H301 H 1.0422 -0.2323 0.5287 0.0432 1.0000 Uiso R . . . . .
H321 H 0.6516 -0.1302 0.4694 0.0373 1.0000 Uiso R . . . . .
H331 H 1.2403 -0.2239 0.4595 0.0680 1.0000 Uiso R . . . . .
H332 H 1.2566 -0.1038 0.4107 0.0680 1.0000 Uiso R . . . . .
H333 H 1.1907 -0.2597 0.3873 0.0680 1.0000 Uiso R . . . . .
H341 H 0.6808 -0.1982 0.5766 0.0594 1.0000 Uiso R . . . . .
H342 H 0.8436 -0.1541 0.6070 0.0594 1.0000 Uiso R . . . . .
H343 H 0.7780 -0.3108 0.5847 0.0594 1.0000 Uiso R . . . . .
H361 H 0.9144 0.1866 0.2901 0.0450 1.0000 Uiso R . . . . .
H381 H 0.8582 0.5370 0.3900 0.0661 1.0000 Uiso R . . . . .
H401 H 0.5900 0.1563 0.4199 0.0485 1.0000 Uiso R . . . . .
H411 H 1.0463 0.5607 0.3131 0.0869 1.0000 Uiso R . . . . .
H412 H 1.1213 0.4315 0.3070 0.0869 1.0000 Uiso R . . . . .
H413 H 1.0056 0.4556 0.2537 0.0869 1.0000 Uiso R . . . . .
H421 H 0.5541 0.3575 0.4803 0.1005 1.0000 Uiso R . . . . .
H422 H 0.7000 0.4720 0.4964 0.1005 1.0000 Uiso R . . . . .
H423 H 0.5856 0.4960 0.4425 0.1005 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.17346(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 . C1 . 1.7659(18) yes
P1 . C11 . 1.8343(16) yes
P1 . C19 . 1.8315(17) yes
P2 . C10 . 1.7663(17) yes
P2 . C27 . 1.8415(16) yes
P2 . C35 . 1.8386(18) yes
C1 . C2 . 1.206(2) yes
C2 . C3 . 1.429(2) yes
C3 . C4 . 1.398(2) yes
C3 . C8 . 1.411(2) yes
C4 . C5 . 1.384(3) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.384(4) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.376(3) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.400(2) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.433(2) yes
C9 . C10 . 1.203(2) yes
C11 . C12 . 1.396(2) yes
C11 . C16 . 1.395(2) yes
C12 . C13 . 1.397(2) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.383(3) yes
C13 . C17 . 1.507(2) yes
C14 . C15 . 1.402(2) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.392(2) yes
C15 . C18 . 1.501(3) yes
C16 . H161 . 0.950 no
C17 . H171 . 0.950 no
C17 . H172 . 0.950 no
C17 . H173 . 0.950 no
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . C20 . 1.396(2) yes
C19 . C24 . 1.391(2) yes
C20 . C21 . 1.397(3) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.374(3) yes
C21 . C25 . 1.506(3) yes
C22 . C23 . 1.388(3) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.388(3) yes
C23 . C26 . 1.519(4) yes
C24 . H241 . 0.950 no
C25 . H251 . 0.950 no
C25 . H252 . 0.950 no
C25 . H253 . 0.950 no
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C26 . H263 . 0.950 no
C27 . C28 . 1.393(2) yes
C27 . C32 . 1.400(2) yes
C28 . C29 . 1.391(2) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.397(3) yes
C29 . C33 . 1.508(3) yes
C30 . C31 . 1.386(3) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.397(2) yes
C31 . C34 . 1.508(2) yes
C32 . H321 . 0.950 no
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . C36 . 1.392(3) yes
C35 . C40 . 1.397(3) yes
C36 . C37 . 1.397(3) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.397(4) yes
C37 . C41 . 1.510(4) yes
C38 . C39 . 1.394(4) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.388(3) yes
C39 . C42 . 1.519(4) yes
C40 . H401 . 0.950 no
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C41 . H413 . 0.950 no
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C42 . H423 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . P1 . C11 . 100.97(7) yes
C1 . P1 . C19 . 101.55(8) yes
C11 . P1 . C19 . 102.29(7) yes
C10 . P2 . C27 . 99.28(8) yes
C10 . P2 . C35 . 100.61(8) yes
C27 . P2 . C35 . 101.37(7) yes
P1 . C1 . C2 . 170.18(15) yes
C1 . C2 . C3 . 179.26(17) yes
C2 . C3 . C4 . 121.05(15) yes
C2 . C3 . C8 . 120.13(14) yes
C4 . C3 . C8 . 118.82(15) yes
C3 . C4 . C5 . 120.73(18) yes
C3 . C4 . H41 . 119.6 no
C5 . C4 . H41 . 119.6 no
C4 . C5 . C6 . 120.29(18) yes
C4 . C5 . H51 . 119.8 no
C6 . C5 . H51 . 119.9 no
C5 . C6 . C7 . 120.02(19) yes
C5 . C6 . H61 . 120.0 no
C7 . C6 . H61 . 120.0 no
C6 . C7 . C8 . 120.84(19) yes
C6 . C7 . H71 . 119.6 no
C8 . C7 . H71 . 119.6 no
C3 . C8 . C7 . 119.29(15) yes
C3 . C8 . C9 . 120.62(14) yes
C7 . C8 . C9 . 120.05(15) yes
C8 . C9 . C10 . 174.85(17) yes
P2 . C10 . C9 . 175.88(15) yes
P1 . C11 . C12 . 117.61(12) yes
P1 . C11 . C16 . 123.07(12) yes
C12 . C11 . C16 . 119.31(15) yes
C11 . C12 . C13 . 120.92(15) yes
C11 . C12 . H121 . 119.5 no
C13 . C12 . H121 . 119.5 no
C12 . C13 . C14 . 118.35(15) yes
C12 . C13 . C17 . 120.85(17) yes
C14 . C13 . C17 . 120.80(17) yes
C13 . C14 . C15 . 122.35(15) yes
C13 . C14 . H141 . 118.8 no
C15 . C14 . H141 . 118.8 no
C14 . C15 . C16 . 118.03(15) yes
C14 . C15 . C18 . 120.72(16) yes
C16 . C15 . C18 . 121.25(17) yes
C11 . C16 . C15 . 121.05(15) yes
C11 . C16 . H161 . 119.5 no
C15 . C16 . H161 . 119.5 no
C13 . C17 . H171 . 109.5 no
C13 . C17 . H172 . 109.5 no
H171 . C17 . H172 . 109.5 no
C13 . C17 . H173 . 109.4 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
C15 . C18 . H181 . 109.5 no
C15 . C18 . H182 . 109.5 no
H181 . C18 . H182 . 109.5 no
C15 . C18 . H183 . 109.5 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
P1 . C19 . C20 . 124.68(13) yes
P1 . C19 . C24 . 116.06(13) yes
C20 . C19 . C24 . 119.26(16) yes
C19 . C20 . C21 . 120.44(17) yes
C19 . C20 . H201 . 119.8 no
C21 . C20 . H201 . 119.8 no
C20 . C21 . C22 . 118.62(18) yes
C20 . C21 . C25 . 120.34(19) yes
C22 . C21 . C25 . 121.04(19) yes
C21 . C22 . C23 . 122.38(19) yes
C21 . C22 . H221 . 118.8 no
C23 . C22 . H221 . 118.8 no
C22 . C23 . C24 . 118.4(2) yes
C22 . C23 . C26 . 122.1(2) yes
C24 . C23 . C26 . 119.5(2) yes
C19 . C24 . C23 . 120.92(19) yes
C19 . C24 . H241 . 119.5 no
C23 . C24 . H241 . 119.5 no
C21 . C25 . H251 . 109.4 no
C21 . C25 . H252 . 109.5 no
H251 . C25 . H252 . 109.5 no
C21 . C25 . H253 . 109.5 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
C23 . C26 . H261 . 109.5 no
C23 . C26 . H262 . 109.4 no
H261 . C26 . H262 . 109.5 no
C23 . C26 . H263 . 109.6 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
P2 . C27 . C28 . 124.00(12) yes
P2 . C27 . C32 . 116.96(13) yes
C28 . C27 . C32 . 119.03(15) yes
C27 . C28 . C29 . 121.23(15) yes
C27 . C28 . H281 . 119.4 no
C29 . C28 . H281 . 119.4 no
C28 . C29 . C30 . 118.59(17) yes
C28 . C29 . C33 . 120.95(18) yes
C30 . C29 . C33 . 120.46(18) yes
C29 . C30 . C31 . 121.53(16) yes
C29 . C30 . H301 . 119.2 no
C31 . C30 . H301 . 119.2 no
C30 . C31 . C32 . 118.93(15) yes
C30 . C31 . C34 . 120.28(17) yes
C32 . C31 . C34 . 120.79(18) yes
C27 . C32 . C31 . 120.67(17) yes
C27 . C32 . H321 . 119.7 no
C31 . C32 . H321 . 119.7 no
C29 . C33 . H331 . 109.5 no
C29 . C33 . H332 . 109.5 no
H331 . C33 . H332 . 109.5 no
C29 . C33 . H333 . 109.4 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C31 . C34 . H341 . 109.5 no
C31 . C34 . H342 . 109.5 no
H341 . C34 . H342 . 109.5 no
C31 . C34 . H343 . 109.5 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
P2 . C35 . C36 . 124.04(14) yes
P2 . C35 . C40 . 116.38(15) yes
C36 . C35 . C40 . 119.58(18) yes
C35 . C36 . C37 . 120.2(2) yes
C35 . C36 . H361 . 119.9 no
C37 . C36 . H361 . 119.9 no
C36 . C37 . C38 . 119.0(2) yes
C36 . C37 . C41 . 119.6(2) yes
C38 . C37 . C41 . 121.4(2) yes
C37 . C38 . C39 . 121.5(2) yes
C37 . C38 . H381 . 119.2 no
C39 . C38 . H381 . 119.2 no
C38 . C39 . C40 . 118.4(2) yes
C38 . C39 . C42 . 120.4(2) yes
C40 . C39 . C42 . 121.2(3) yes
C35 . C40 . C39 . 121.2(2) yes
C35 . C40 . H401 . 119.4 no
C39 . C40 . H401 . 119.4 no
C37 . C41 . H411 . 109.5 no
C37 . C41 . H412 . 109.5 no
H411 . C41 . H412 . 109.5 no
C37 . C41 . H413 . 109.5 no
H411 . C41 . H413 . 109.5 no
H412 . C41 . H413 . 109.5 no
C39 . C42 . H421 . 109.5 no
C39 . C42 . H422 . 109.5 no
H421 . C42 . H422 . 109.5 no
C39 . C42 . H423 . 109.5 no
H421 . C42 . H423 . 109.5 no
H422 . C42 . H423 . 109.5 no



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
C1 P1 C11 C12 -125.54(13) . . . . no
C1 P1 C11 C16 55.78(15) . . . . no
C19 P1 C11 C12 129.92(13) . . . . no
C19 P1 C11 C16 -48.76(15) . . . . no
C1 P1 C19 C20 -22.91(16) . . . . no
C1 P1 C19 C24 157.21(13) . . . . no
C11 P1 C19 C20 81.17(15) . . . . no
C11 P1 C19 C24 -98.71(14) . . . . no
C10 P2 C27 C28 17.26(16) . . . . no
C10 P2 C27 C32 -163.54(13) . . . . no
C35 P2 C27 C28 -85.63(15) . . . . no
C35 P2 C27 C32 93.56(14) . . . . no
C10 P2 C35 C36 -13.10(17) . . . . no
C10 P2 C35 C40 167.36(15) . . . . no
C27 P2 C35 C36 88.74(16) . . . . no
C27 P2 C35 C40 -90.81(15) . . . . no
C2 C3 C4 C5 -178.59(18) . . . . no
C8 C3 C4 C5 1.1(3) . . . . no
C2 C3 C8 C7 178.96(15) . . . . no
C2 C3 C8 C9 -3.3(2) . . . . no
C4 C3 C8 C7 -0.8(2) . . . . no
C4 C3 C8 C9 177.00(15) . . . . no
C3 C4 C5 C6 -0.8(3) . . . . no
C4 C5 C6 C7 0.1(3) . . . . no
C5 C6 C7 C8 0.2(3) . . . . no
C6 C7 C8 C3 0.1(3) . . . . no
C6 C7 C8 C9 -177.68(19) . . . . no
P1 C11 C12 C13 -178.58(13) . . . . no
C16 C11 C12 C13 0.2(2) . . . . no
P1 C11 C16 C15 178.79(13) . . . . no
C12 C11 C16 C15 0.1(3) . . . . no
C11 C12 C13 C14 -0.2(3) . . . . no
C11 C12 C13 C17 179.96(16) . . . . no
C12 C13 C14 C15 -0.1(3) . . . . no
C17 C13 C14 C15 179.76(17) . . . . no
C13 C14 C15 C16 0.4(3) . . . . no
C13 C14 C15 C18 179.67(19) . . . . no
C14 C15 C16 C11 -0.4(3) . . . . no
C18 C15 C16 C11 -179.66(18) . . . . no
P1 C19 C20 C21 -177.94(13) . . . . no
C24 C19 C20 C21 1.9(3) . . . . no
P1 C19 C24 C23 179.22(16) . . . . no
C20 C19 C24 C23 -0.7(3) . . . . no
C19 C20 C21 C22 -1.8(3) . . . . no
C19 C20 C21 C25 179.16(17) . . . . no
C20 C21 C22 C23 0.4(3) . . . . no
C25 C21 C22 C23 179.4(2) . . . . no
C21 C22 C23 C24 0.8(4) . . . . no
C21 C22 C23 C26 -178.8(3) . . . . no
C22 C23 C24 C19 -0.7(3) . . . . no
C26 C23 C24 C19 178.9(2) . . . . no
P2 C27 C28 C29 178.86(14) . . . . no
C32 C27 C28 C29 -0.3(3) . . . . no
P2 C27 C32 C31 -177.93(13) . . . . no
C28 C27 C32 C31 1.3(2) . . . . no
C27 C28 C29 C30 -0.5(3) . . . . no
C27 C28 C29 C33 180.00(19) . . . . no
C28 C29 C30 C31 0.4(3) . . . . no
C33 C29 C30 C31 179.9(2) . . . . no
C29 C30 C31 C32 0.6(3) . . . . no
C29 C30 C31 C34 -179.57(19) . . . . no
C30 C31 C32 C27 -1.4(3) . . . . no
C34 C31 C32 C27 178.70(18) . . . . no
P2 C35 C36 C37 -179.12(16) . . . . no
C40 C35 C36 C37 0.4(3) . . . . no
P2 C35 C40 C39 178.35(17) . . . . no
C36 C35 C40 C39 -1.2(3) . . . . no
C35 C36 C37 C38 0.4(3) . . . . no
C35 C36 C37 C41 -179.5(2) . . . . no
C36 C37 C38 C39 -0.5(4) . . . . no
C41 C37 C38 C39 179.4(3) . . . . no
C37 C38 C39 C40 -0.2(4) . . . . no
C37 C38 C39 C42 -179.4(3) . . . . no
C38 C39 C40 C35 1.1(3) . . . . no
C42 C39 C40 C35 -179.8(2) . . . . no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_17105_sq
_database_code_depnum_ccdc_archive 'CCDC 2083583'
loop_
_audit_author_name
_audit_author_address
'Maren Pink' 'Indiana University'
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H42 Cl2 P2 Pt'
_chemical_formula_sum            'C42 H42 Cl2 P2 Pt'
_chemical_formula_weight         874.68

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   16.5978(13)
_cell_length_b                   19.5096(13)
_cell_length_c                   18.9329(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6130.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9519
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.37

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.948
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.446
_shelx_estimated_absorpt_T_min   0.518
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5627
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_details      
'0.50 degree frames measured for 30 seconds each'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 83.33
_diffrn_reflns_number            58454
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.499
_diffrn_reflns_theta_max         30.145
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9289
_reflns_number_gt                6832
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_cell_refinement       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'APEX II v2014.11-0 (Bruker, 2014)'
_computing_structure_solution    'SHELX (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2016)'
_computing_publication_material  'SHELXTL (Bruker, 2016)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+3.7323P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9289
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version = 120716)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.013 0.235 0.250 3009 838 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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 0.63833(2) 0.7500 0.43959(2) 0.02334(5) Uani 1 2 d S T P . .
Cl1 Cl 0.68520(5) 0.66365(4) 0.51570(4) 0.03645(16) Uani 1 1 d . . . . .
P1 P 0.59488(4) 0.67112(3) 0.36524(4) 0.02364(14) Uani 1 1 d . . . . .
C1 C 0.53887(15) 0.71391(13) 0.29535(13) 0.0250(5) Uani 1 1 d . . . . .
C2 C 0.49678(18) 0.67901(14) 0.24428(15) 0.0358(7) Uani 1 1 d . . . . .
H2 H 0.4975 0.6303 0.2443 0.043 Uiso 1 1 calc R U . . .
C3 C 0.45280(17) 0.71373(15) 0.19212(15) 0.0330(6) Uani 1 1 d . . . . .
C4 C 0.4071(2) 0.67904(19) 0.13975(17) 0.0494(9) Uani 1 1 d . . . . .
H4 H 0.4069 0.6304 0.1388 0.059 Uiso 1 1 calc R U . . .
C5 C 0.3636(2) 0.7142(2) 0.09105(18) 0.0529(9) Uani 1 1 d . . . . .
H5 H 0.3330 0.6900 0.0568 0.063 Uiso 1 1 calc R U . . .
C6 C 0.67501(17) 0.62477(13) 0.32062(15) 0.0281(6) Uani 1 1 d . . . . .
C7 C 0.70451(19) 0.64983(15) 0.25710(16) 0.0370(7) Uani 1 1 d . . . . .
H7 H 0.6799 0.6887 0.2360 0.044 Uiso 1 1 calc R U . . .
C8 C 0.7693(2) 0.61879(17) 0.22417(17) 0.0441(8) Uani 1 1 d . . . . .
C9 C 0.8027(2) 0.56073(16) 0.25497(18) 0.0444(8) Uani 1 1 d . . . . .
H9 H 0.8461 0.5382 0.2320 0.053 Uiso 1 1 calc R U . . .
C10 C 0.77389(19) 0.53483(15) 0.31857(18) 0.0400(7) Uani 1 1 d . . . . .
C11 C 0.71055(18) 0.56815(14) 0.35172(16) 0.0339(6) Uani 1 1 d . . . . .
H11 H 0.6914 0.5520 0.3960 0.041 Uiso 1 1 calc R U . . .
C12 C 0.8027(3) 0.6476(2) 0.1562(2) 0.0711(13) Uani 1 1 d . . . . .
H12A H 0.7911 0.6968 0.1537 0.107 Uiso 1 1 calc R U . . .
H12B H 0.7775 0.6243 0.1160 0.107 Uiso 1 1 calc R U . . .
H12C H 0.8611 0.6403 0.1547 0.107 Uiso 1 1 calc R U . . .
C13 C 0.8111(2) 0.47116(19) 0.3505(2) 0.0644(11) Uani 1 1 d . . . . .
H13A H 0.8003 0.4702 0.4014 0.097 Uiso 1 1 calc R U . . .
H13B H 0.8695 0.4717 0.3425 0.097 Uiso 1 1 calc R U . . .
H13C H 0.7878 0.4304 0.3283 0.097 Uiso 1 1 calc R U . . .
C14 C 0.52635(16) 0.60812(13) 0.40128(14) 0.0267(6) Uani 1 1 d . . . . .
C15 C 0.51339(17) 0.54500(13) 0.36774(15) 0.0303(6) Uani 1 1 d . . . . .
H15 H 0.5448 0.5329 0.3277 0.036 Uiso 1 1 calc R U . . .
C16 C 0.45541(18) 0.50029(14) 0.39233(16) 0.0343(7) Uani 1 1 d . . . . .
C17 C 0.41042(18) 0.51940(15) 0.45135(16) 0.0363(7) Uani 1 1 d . . . . .
H17 H 0.3710 0.4886 0.4691 0.044 Uiso 1 1 calc R U . . .
C18 C 0.42146(18) 0.58218(15) 0.48513(16) 0.0343(7) Uani 1 1 d . . . . .
C19 C 0.48037(17) 0.62603(14) 0.45967(14) 0.0290(6) Uani 1 1 d . . . . .
H19 H 0.4894 0.6688 0.4824 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4418(2) 0.43255(15) 0.35700(19) 0.0475(9) Uani 1 1 d . . . . .
H20A H 0.4553 0.3955 0.3899 0.071 Uiso 1 1 calc R U . . .
H20B H 0.4761 0.4292 0.3150 0.071 Uiso 1 1 calc R U . . .
H20C H 0.3851 0.4287 0.3430 0.071 Uiso 1 1 calc R U . . .
C21 C 0.3702(2) 0.6024(2) 0.54782(18) 0.0498(9) Uani 1 1 d . . . . .
H21A H 0.3858 0.6483 0.5639 0.075 Uiso 1 1 calc R U . . .
H21B H 0.3782 0.5694 0.5862 0.075 Uiso 1 1 calc R U . . .
H21C H 0.3133 0.6027 0.5340 0.075 Uiso 1 1 calc R U . . .


_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 P1 2.2066(7) 7_575 ?
Pt1 P1 2.2066(7) . ?
Pt1 Cl1 2.3494(7) 7_575 ?
Pt1 Cl1 2.3495(7) . ?
P1 C14 1.808(3) . ?
P1 C6 1.817(3) . ?
P1 C1 1.820(3) . ?
C1 C2 1.373(4) . ?
C1 C1 1.408(5) 7_575 ?
C2 C3 1.402(4) . ?
C2 H2 0.9500 . ?
C3 C3 1.415(6) 7_575 ?
C3 C4 1.420(4) . ?
C4 C5 1.357(5) . ?
C4 H4 0.9500 . ?
C5 C5 1.397(8) 7_575 ?
C5 H5 0.9500 . ?
C6 C11 1.384(4) . ?
C6 C7 1.387(4) . ?
C7 C8 1.383(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(5) . ?
C8 C12 1.509(5) . ?
C9 C10 1.390(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(4) . ?
C10 C13 1.514(4) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.388(4) . ?
C14 C15 1.402(4) . ?
C15 C16 1.380(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(4) . ?
C16 C20 1.498(4) . ?
C17 C18 1.394(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(4) . ?
C18 C21 1.513(4) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
P1 Pt1 P1 88.43(4) 7_575 . ?
P1 Pt1 Cl1 89.97(3) 7_575 7_575 ?
P1 Pt1 Cl1 178.18(3) . 7_575 ?
P1 Pt1 Cl1 178.18(3) 7_575 . ?
P1 Pt1 Cl1 89.97(3) . . ?
Cl1 Pt1 Cl1 91.62(4) 7_575 . ?
C14 P1 C6 107.31(12) . . ?
C14 P1 C1 105.35(12) . . ?
C6 P1 C1 105.32(12) . . ?
C14 P1 Pt1 116.03(9) . . ?
C6 P1 Pt1 113.87(9) . . ?
C1 P1 Pt1 108.11(8) . . ?
C2 C1 C1 119.71(16) . 7_575 ?
C2 C1 P1 123.0(2) . . ?
C1 C1 P1 117.30(8) 7_575 . ?
C1 C2 C3 121.4(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C3 118.88(16) . 7_575 ?
C2 C3 C4 122.7(3) . . ?
C3 C3 C4 118.5(2) 7_575 . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C5 120.4(2) . 7_575 ?
C4 C5 H5 119.8 . . ?
C5 C5 H5 119.8 7_575 . ?
C11 C6 C7 120.0(3) . . ?
C11 C6 P1 120.8(2) . . ?
C7 C6 P1 119.1(2) . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 118.5(3) . . ?
C7 C8 C12 120.5(3) . . ?
C9 C8 C12 121.0(3) . . ?
C8 C9 C10 121.6(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 C13 120.9(3) . . ?
C9 C10 C13 120.3(3) . . ?
C6 C11 C10 120.3(3) . . ?
C6 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 119.8(3) . . ?
C19 C14 P1 118.4(2) . . ?
C15 C14 P1 121.5(2) . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 118.3(3) . . ?
C15 C16 C20 120.8(3) . . ?
C17 C16 C20 120.8(3) . . ?
C18 C17 C16 122.1(3) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C19 C18 C17 118.4(3) . . ?
C19 C18 C21 120.6(3) . . ?
C17 C18 C21 121.0(3) . . ?
C18 C19 C14 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
C14 P1 C1 C2 -48.6(3) . . . . ?
C6 P1 C1 C2 64.7(3) . . . . ?
Pt1 P1 C1 C2 -173.2(2) . . . . ?
C14 P1 C1 C1 130.65(10) . . . 7_575 ?
C6 P1 C1 C1 -116.07(10) . . . 7_575 ?
Pt1 P1 C1 C1 6.00(8) . . . 7_575 ?
C1 C1 C2 C3 -0.6(4) 7_575 . . . ?
P1 C1 C2 C3 178.6(2) . . . . ?
C1 C2 C3 C3 0.6(4) . . . 7_575 ?
C1 C2 C3 C4 -178.4(3) . . . . ?
C2 C3 C4 C5 178.4(3) . . . . ?
C3 C3 C4 C5 -0.6(4) 7_575 . . . ?
C3 C4 C5 C5 0.6(4) . . . 7_575 ?
C14 P1 C6 C11 -44.3(3) . . . . ?
C1 P1 C6 C11 -156.2(2) . . . . ?
Pt1 P1 C6 C11 85.5(2) . . . . ?
C14 P1 C6 C7 140.5(2) . . . . ?
C1 P1 C6 C7 28.6(3) . . . . ?
Pt1 P1 C6 C7 -89.7(2) . . . . ?
C11 C6 C7 C8 0.0(5) . . . . ?
P1 C6 C7 C8 175.3(3) . . . . ?
C6 C7 C8 C9 2.0(5) . . . . ?
C6 C7 C8 C12 -178.2(3) . . . . ?
C7 C8 C9 C10 -1.9(5) . . . . ?
C12 C8 C9 C10 178.2(4) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C8 C9 C10 C13 179.6(3) . . . . ?
C7 C6 C11 C10 -2.2(4) . . . . ?
P1 C6 C11 C10 -177.3(2) . . . . ?
C9 C10 C11 C6 2.2(5) . . . . ?
C13 C10 C11 C6 -177.5(3) . . . . ?
C6 P1 C14 C19 154.3(2) . . . . ?
C1 P1 C14 C19 -93.9(2) . . . . ?
Pt1 P1 C14 C19 25.7(2) . . . . ?
C6 P1 C14 C15 -31.9(3) . . . . ?
C1 P1 C14 C15 80.0(2) . . . . ?
Pt1 P1 C14 C15 -160.49(19) . . . . ?
C19 C14 C15 C16 -0.2(4) . . . . ?
P1 C14 C15 C16 -173.9(2) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C14 C15 C16 C20 -179.5(3) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C20 C16 C17 C18 -179.7(3) . . . . ?
C16 C17 C18 C19 -1.4(4) . . . . ?
C16 C17 C18 C21 178.3(3) . . . . ?
C17 C18 C19 C14 0.9(4) . . . . ?
C21 C18 C19 C14 -178.7(3) . . . . ?
C15 C14 C19 C18 -0.2(4) . . . . ?
P1 C14 C19 C18 173.7(2) . . . . ?

_refine_diff_density_max         1.426
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.092



####################################################################### 
# 
# 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_17065
_database_code_depnum_ccdc_archive 'CCDC 2083639'
loop_
_audit_author_name
_audit_author_address
'Chun-Hsing Chen'
;UNC Chapel Hill
United States of America
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2017-05-17
_audit_creation_method           CRYSTALS_ver_14.61_build_00000

_oxford_structure_analysis_title 'twin4_a.res in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   7.5197(6)
_cell_length_b                   17.6155(13)
_cell_length_c                   17.7459(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.268(2)
_cell_angle_gamma                90
_cell_volume                     2340.8(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C22 H34 Cl2 P2 Pt1 
# Dc =      1.78 Fooo =   1232.00 Mu =     63.66 M =    626.45
# Found Formula = C22 H34 Cl2 P2 Pt1 
# Dc =      1.78 FOOO =   1232.00 Mu =     63.66 M =    626.45

_chemical_formula_sum            'C22 H34 Cl2 P2 Pt1'
_chemical_formula_moiety         'C22 H34 Cl2 P2 Pt1'
_chemical_compound_source        ?
_chemical_formula_weight         626.45


_cell_measurement_reflns_used    5831
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25
_cell_measurement_temperature    173

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    6.366

# Sheldrick geometric approximatio 0.53 0.53 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.53
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      173
_diffrn_reflns_number            5928
_reflns_number_total             5928
_diffrn_reflns_av_R_equivalents  0.000
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5928 
# Theoretical number of reflections is about 12119 


_diffrn_reflns_theta_min         1.632
_diffrn_reflns_theta_max         28.718
_diffrn_measured_fraction_theta_max 0.979

_diffrn_reflns_theta_full        25.272
_diffrn_measured_fraction_theta_full 0.991


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -10
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.13
_refine_diff_density_max         2.67


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         5910
_refine_ls_number_restraints     0
_refine_ls_number_parameters     244
_oxford_refine_ls_R_factor_ref   0.0688
_refine_ls_wR_factor_ref         0.1448
_refine_ls_goodness_of_fit_ref   1.0824
_refine_ls_shift/su_max          0.0009070
_refine_ls_shift/su_mean         0.0000112


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5910
_refine_ls_R_factor_all          0.0688
_refine_ls_wR_factor_all         0.1448

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4787
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_gt          0.1268

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² +41.87P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.72825(4) 0.254406(15) 0.211517(16) 0.0135 1.0000 Uani . . . . . .
Cl1 Cl 0.8499(3) 0.13117(12) 0.21732(13) 0.0292 1.0000 Uani . . . . . .
Cl2 Cl 0.7809(3) 0.25970(12) 0.08268(12) 0.0278 1.0000 Uani . . . . . .
P1 P 0.6576(3) 0.24798(11) 0.33011(11) 0.0146 1.0000 Uani . . . . . .
P2 P 0.6023(3) 0.36845(11) 0.20303(11) 0.0159 1.0000 Uani . . . . . .
C1 C 0.5335(11) 0.3334(4) 0.3506(5) 0.0169 1.0000 Uani . . . . . .
C2 C 0.4706(11) 0.3474(4) 0.4200(5) 0.0188 1.0000 Uani . . . . . .
C3 C 0.3791(11) 0.4168(5) 0.4332(4) 0.0188 1.0000 Uani . . . . . .
C4 C 0.3126(12) 0.4315(5) 0.5044(5) 0.0223 1.0000 Uani . . . . . .
C5 C 0.2304(12) 0.4978(5) 0.5158(5) 0.0233 1.0000 Uani . . . . . .
C6 C 0.2021(13) 0.5541(5) 0.4576(5) 0.0268 1.0000 Uani . . . . . .
C7 C 0.2697(13) 0.5396(5) 0.3895(5) 0.0274 1.0000 Uani . . . . . .
C8 C 0.3563(10) 0.4711(5) 0.3756(5) 0.0177 1.0000 Uani . . . . . .
C9 C 0.4268(12) 0.4563(4) 0.3052(5) 0.0196 1.0000 Uani . . . . . .
C10 C 0.5085(10) 0.3893(4) 0.2923(4) 0.0163 1.0000 Uani . . . . . .
C11 C 0.5159(12) 0.1649(4) 0.3438(5) 0.0207 1.0000 Uani . . . . . .
C12 C 0.3568(13) 0.1625(6) 0.2854(6) 0.0296 1.0000 Uani . . . . . .
C13 C 0.4582(14) 0.1542(5) 0.4242(5) 0.0290 1.0000 Uani . . . . . .
C14 C 0.8419(11) 0.2438(4) 0.4072(4) 0.0177 1.0000 Uani . . . . . .
C15 C 0.9729(13) 0.3060(5) 0.3982(6) 0.0288 1.0000 Uani . . . . . .
C16 C 0.9315(14) 0.1652(5) 0.4129(5) 0.0306 1.0000 Uani . . . . . .
C17 C 0.4203(13) 0.3729(5) 0.1265(5) 0.0270 1.0000 Uani . . . . . .
C18 C 0.2847(14) 0.3078(6) 0.1345(6) 0.0385 1.0000 Uani . . . . . .
C19 C 0.3294(14) 0.4493(6) 0.1147(6) 0.0332 1.0000 Uani . . . . . .
C20 C 0.7474(13) 0.4515(5) 0.1874(5) 0.0235 1.0000 Uani . . . . . .
C21 C 0.9058(13) 0.4523(6) 0.2474(6) 0.0313 1.0000 Uani . . . . . .
C22 C 0.8088(14) 0.4548(5) 0.1074(5) 0.0310 1.0000 Uani . . . . . .
H21 H 0.4882 0.3108 0.4593 0.0226 1.0000 Uiso R . . . . .
H41 H 0.3262 0.3947 0.5436 0.0267 1.0000 Uiso R . . . . .
H51 H 0.1899 0.5076 0.5640 0.0279 1.0000 Uiso R . . . . .
H61 H 0.1391 0.5997 0.4657 0.0321 1.0000 Uiso R . . . . .
H71 H 0.2574 0.5770 0.3509 0.0328 1.0000 Uiso R . . . . .
H91 H 0.4165 0.4939 0.2667 0.0235 1.0000 Uiso R . . . . .
H111 H 0.5862 0.1217 0.3343 0.0249 1.0000 Uiso R . . . . .
H121 H 0.2863 0.1191 0.2938 0.0355 1.0000 Uiso R . . . . .
H122 H 0.2871 0.2070 0.2894 0.0355 1.0000 Uiso R . . . . .
H123 H 0.3969 0.1598 0.2362 0.0355 1.0000 Uiso R . . . . .
H131 H 0.3860 0.1100 0.4255 0.0349 1.0000 Uiso R . . . . .
H132 H 0.5612 0.1486 0.4590 0.0349 1.0000 Uiso R . . . . .
H133 H 0.3921 0.1972 0.4376 0.0349 1.0000 Uiso R . . . . .
H141 H 0.7909 0.2525 0.4534 0.0212 1.0000 Uiso R . . . . .
H151 H 1.0663 0.3032 0.4380 0.0346 1.0000 Uiso R . . . . .
H152 H 0.9144 0.3537 0.4001 0.0346 1.0000 Uiso R . . . . .
H153 H 1.0214 0.3008 0.3509 0.0346 1.0000 Uiso R . . . . .
H161 H 1.0247 0.1655 0.4528 0.0368 1.0000 Uiso R . . . . .
H162 H 0.9797 0.1538 0.3665 0.0368 1.0000 Uiso R . . . . .
H163 H 0.8455 0.1279 0.4228 0.0368 1.0000 Uiso R . . . . .
H171 H 0.4740 0.3627 0.0811 0.0325 1.0000 Uiso R . . . . .
H181 H 0.1918 0.3110 0.0946 0.0462 1.0000 Uiso R . . . . .
H182 H 0.2354 0.3123 0.1817 0.0462 1.0000 Uiso R . . . . .
H183 H 0.3437 0.2603 0.1322 0.0462 1.0000 Uiso R . . . . .
H191 H 0.2380 0.4458 0.0742 0.0399 1.0000 Uiso R . . . . .
H192 H 0.4146 0.4862 0.1029 0.0399 1.0000 Uiso R . . . . .
H193 H 0.2785 0.4637 0.1596 0.0399 1.0000 Uiso R . . . . .
H201 H 0.6793 0.4960 0.1942 0.0282 1.0000 Uiso R . . . . .
H211 H 0.9798 0.4947 0.2394 0.0376 1.0000 Uiso R . . . . .
H212 H 0.8637 0.4559 0.2962 0.0376 1.0000 Uiso R . . . . .
H213 H 0.9726 0.4068 0.2442 0.0376 1.0000 Uiso R . . . . .
H221 H 0.8820 0.4982 0.1030 0.0371 1.0000 Uiso R . . . . .
H222 H 0.8749 0.4103 0.0983 0.0371 1.0000 Uiso R . . . . .
H223 H 0.7074 0.4579 0.0714 0.0371 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2202(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . Cl1 . 2.354(2) yes
Pt1 . Cl2 . 2.358(2) yes
Pt1 . P1 . 2.2202(19) yes
Pt1 . P2 . 2.220(2) yes
P1 . C1 . 1.824(8) yes
P1 . C11 . 1.840(8) yes
P1 . C14 . 1.857(8) yes
P2 . C10 . 1.830(8) yes
P2 . C17 . 1.839(9) yes
P2 . C20 . 1.861(9) yes
C1 . C2 . 1.382(11) yes
C1 . C10 . 1.428(11) yes
C2 . C3 . 1.433(11) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.424(11) yes
C3 . C8 . 1.399(11) yes
C4 . C5 . 1.345(12) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.434(13) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.376(12) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.404(11) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.425(11) yes
C9 . C10 . 1.360(11) yes
C9 . H91 . 0.950 no
C11 . C12 . 1.509(13) yes
C11 . C13 . 1.541(11) yes
C11 . H111 . 0.950 no
C12 . H121 . 0.950 no
C12 . H122 . 0.950 no
C12 . H123 . 0.950 no
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
C14 . C15 . 1.492(11) yes
C14 . C16 . 1.539(11) yes
C14 . H141 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 0.950 no
C16 . H161 . 0.950 no
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
C17 . C18 . 1.549(14) yes
C17 . C19 . 1.516(13) yes
C17 . H171 . 0.950 no
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . C21 . 1.523(13) yes
C20 . C22 . 1.533(12) yes
C20 . H201 . 0.950 no
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C21 . H213 . 0.950 no
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C22 . H223 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Pt1 . Cl2 . 88.84(7) yes
Cl1 . Pt1 . P1 . 92.14(7) yes
Cl2 . Pt1 . P1 . 175.79(8) yes
Cl1 . Pt1 . P2 . 177.33(8) yes
Cl2 . Pt1 . P2 . 90.40(7) yes
P1 . Pt1 . P2 . 88.44(7) yes
Pt1 . P1 . C1 . 108.5(3) yes
Pt1 . P1 . C11 . 110.9(3) yes
C1 . P1 . C11 . 108.5(4) yes
Pt1 . P1 . C14 . 118.2(3) yes
C1 . P1 . C14 . 104.3(4) yes
C11 . P1 . C14 . 105.9(4) yes
Pt1 . P2 . C10 . 108.6(3) yes
Pt1 . P2 . C17 . 111.9(3) yes
C10 . P2 . C17 . 108.2(4) yes
Pt1 . P2 . C20 . 117.9(3) yes
C10 . P2 . C20 . 104.4(4) yes
C17 . P2 . C20 . 105.3(4) yes
P1 . C1 . C2 . 123.3(6) yes
P1 . C1 . C10 . 117.4(6) yes
C2 . C1 . C10 . 119.3(7) yes
C1 . C2 . C3 . 120.5(7) yes
C1 . C2 . H21 . 119.8 no
C3 . C2 . H21 . 119.8 no
C2 . C3 . C4 . 120.9(8) yes
C2 . C3 . C8 . 119.5(7) yes
C4 . C3 . C8 . 119.6(8) yes
C3 . C4 . C5 . 119.7(8) yes
C3 . C4 . H41 . 120.2 no
C5 . C4 . H41 . 120.2 no
C4 . C5 . C6 . 122.2(8) yes
C4 . C5 . H51 . 118.9 no
C6 . C5 . H51 . 118.9 no
C5 . C6 . C7 . 117.4(8) yes
C5 . C6 . H61 . 121.3 no
C7 . C6 . H61 . 121.3 no
C6 . C7 . C8 . 121.9(8) yes
C6 . C7 . H71 . 119.0 no
C8 . C7 . H71 . 119.0 no
C7 . C8 . C3 . 119.1(8) yes
C7 . C8 . C9 . 121.8(8) yes
C3 . C8 . C9 . 119.0(7) yes
C8 . C9 . C10 . 121.1(7) yes
C8 . C9 . H91 . 119.5 no
C10 . C9 . H91 . 119.5 no
P2 . C10 . C1 . 116.9(6) yes
P2 . C10 . C9 . 122.4(6) yes
C1 . C10 . C9 . 120.6(7) yes
P1 . C11 . C12 . 111.4(6) yes
P1 . C11 . C13 . 115.8(6) yes
C12 . C11 . C13 . 111.1(8) yes
P1 . C11 . H111 . 105.9 no
C12 . C11 . H111 . 106.0 no
C13 . C11 . H111 . 105.9 no
C11 . C12 . H121 . 109.5 no
C11 . C12 . H122 . 109.5 no
H121 . C12 . H122 . 109.5 no
C11 . C12 . H123 . 109.5 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
C11 . C13 . H131 . 109.5 no
C11 . C13 . H132 . 109.5 no
H131 . C13 . H132 . 109.5 no
C11 . C13 . H133 . 109.5 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
P1 . C14 . C15 . 110.4(6) yes
P1 . C14 . C16 . 112.1(6) yes
C15 . C14 . C16 . 112.2(8) yes
P1 . C14 . H141 . 107.3 no
C15 . C14 . H141 . 107.3 no
C16 . C14 . H141 . 107.3 no
C14 . C15 . H151 . 109.5 no
C14 . C15 . H152 . 109.5 no
H151 . C15 . H152 . 109.5 no
C14 . C15 . H153 . 109.5 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C14 . C16 . H161 . 109.5 no
C14 . C16 . H162 . 109.5 no
H161 . C16 . H162 . 109.5 no
C14 . C16 . H163 . 109.5 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
P2 . C17 . C18 . 110.6(6) yes
P2 . C17 . C19 . 115.8(7) yes
C18 . C17 . C19 . 112.2(8) yes
P2 . C17 . H171 . 105.8 no
C18 . C17 . H171 . 105.8 no
C19 . C17 . H171 . 105.8 no
C17 . C18 . H181 . 109.5 no
C17 . C18 . H182 . 109.5 no
H181 . C18 . H182 . 109.5 no
C17 . C18 . H183 . 109.5 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C17 . C19 . H191 . 109.4 no
C17 . C19 . H192 . 109.5 no
H191 . C19 . H192 . 109.5 no
C17 . C19 . H193 . 109.5 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
P2 . C20 . C21 . 109.6(6) yes
P2 . C20 . C22 . 113.5(6) yes
C21 . C20 . C22 . 111.4(8) yes
P2 . C20 . H201 . 107.4 no
C21 . C20 . H201 . 107.4 no
C22 . C20 . H201 . 107.4 no
C20 . C21 . H211 . 109.5 no
C20 . C21 . H212 . 109.5 no
H211 . C21 . H212 . 109.5 no
C20 . C21 . H213 . 109.5 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
C20 . C22 . H221 . 109.5 no
C20 . C22 . H222 . 109.5 no
H221 . C22 . H222 . 109.5 no
C20 . C22 . H223 . 109.5 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no

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
Cl1 Pt1 P1 C1 -174.8(3) . . . . no
Cl1 Pt1 P1 C11 -55.7(3) . . . . no
Cl1 Pt1 P1 C14 66.8(3) . . . . no
P2 Pt1 P1 C1 2.6(3) . . . . no
P2 Pt1 P1 C11 121.7(3) . . . . no
P2 Pt1 P1 C14 -115.8(3) . . . . no
Cl2 Pt1 P2 C10 173.6(3) . . . . no
Cl2 Pt1 P2 C17 54.4(3) . . . . no
Cl2 Pt1 P2 C20 -67.9(3) . . . . no
P1 Pt1 P2 C10 -2.3(3) . . . . no
P1 Pt1 P2 C17 -121.6(3) . . . . no
P1 Pt1 P2 C20 116.1(3) . . . . no
Pt1 P1 C1 C2 -179.6(6) . . . . no
Pt1 P1 C1 C10 -2.4(7) . . . . no
C11 P1 C1 C2 59.8(8) . . . . no
C11 P1 C1 C10 -123.0(6) . . . . no
C14 P1 C1 C2 -52.7(8) . . . . no
C14 P1 C1 C10 124.5(6) . . . . no
Pt1 P1 C11 C12 -52.0(7) . . . . no
Pt1 P1 C11 C13 179.9(6) . . . . no
C1 P1 C11 C12 67.2(7) . . . . no
C1 P1 C11 C13 -61.0(7) . . . . no
C14 P1 C11 C12 178.6(6) . . . . no
C14 P1 C11 C13 50.4(7) . . . . no
Pt1 P1 C14 C15 50.9(6) . . . . no
Pt1 P1 C14 C16 -75.0(6) . . . . no
C1 P1 C14 C15 -69.7(6) . . . . no
C1 P1 C14 C16 164.4(6) . . . . no
C11 P1 C14 C15 176.0(6) . . . . no
C11 P1 C14 C16 50.1(7) . . . . no
Pt1 P2 C10 C1 1.6(7) . . . . no
Pt1 P2 C10 C9 178.0(6) . . . . no
C17 P2 C10 C1 123.1(6) . . . . no
C17 P2 C10 C9 -60.4(8) . . . . no
C20 P2 C10 C1 -125.2(6) . . . . no
C20 P2 C10 C9 51.3(8) . . . . no
Pt1 P2 C17 C18 52.7(7) . . . . no
Pt1 P2 C17 C19 -178.3(6) . . . . no
C10 P2 C17 C18 -66.9(7) . . . . no
C10 P2 C17 C19 62.2(8) . . . . no
C20 P2 C17 C18 -178.0(6) . . . . no
C20 P2 C17 C19 -49.0(8) . . . . no
Pt1 P2 C20 C21 -53.3(7) . . . . no
Pt1 P2 C20 C22 71.8(7) . . . . no
C10 P2 C20 C21 67.3(7) . . . . no
C10 P2 C20 C22 -167.5(6) . . . . no
C17 P2 C20 C21 -178.9(6) . . . . no
C17 P2 C20 C22 -53.8(8) . . . . no
P1 C1 C2 C3 177.9(6) . . . . no
C10 C1 C2 C3 0.8(12) . . . . no
P1 C1 C10 P2 0.6(8) . . . . no
P1 C1 C10 C9 -176.0(6) . . . . no
C2 C1 C10 P2 177.8(6) . . . . no
C2 C1 C10 C9 1.3(12) . . . . no
C1 C2 C3 C4 179.5(8) . . . . no
C1 C2 C3 C8 -1.1(12) . . . . no
C2 C3 C4 C5 178.6(8) . . . . no
C8 C3 C4 C5 -0.8(13) . . . . no
C2 C3 C8 C7 -178.7(8) . . . . no
C2 C3 C8 C9 -0.7(12) . . . . no
C4 C3 C8 C7 0.7(12) . . . . no
C4 C3 C8 C9 178.7(8) . . . . no
C3 C4 C5 C6 1.9(14) . . . . no
C4 C5 C6 C7 -2.9(14) . . . . no
C5 C6 C7 C8 2.8(14) . . . . no
C6 C7 C8 C3 -1.8(13) . . . . no
C6 C7 C8 C9 -179.8(9) . . . . no
C3 C8 C9 C10 2.8(12) . . . . no
C7 C8 C9 C10 -179.2(8) . . . . no
C8 C9 C10 P2 -179.5(6) . . . . no
C8 C9 C10 C1 -3.1(12) . . . . no


####################################################################### 
# 
# 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_17062
_database_code_depnum_ccdc_archive 'CCDC 2083638'
loop_
_audit_author_name
_audit_author_address
'Chun-Hsing Chen'
;UNC Chapel Hill
United States of America
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2017-05-16
_audit_creation_method           CRYSTALS_ver_14.61_build_00000

_oxford_structure_analysis_title 'mo_17062_0ma_a.res in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   19.6329(7)
_cell_length_b                   14.5514(5)
_cell_length_c                   18.4286(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.8290(10)
_cell_angle_gamma                90
_cell_volume                     4816.0(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C22 H32 Cl2 P2 Pt1 
# Dc =      1.72 Fooo =   2448.00 Mu =     61.88 M =    624.44
# Found Formula = C22 H32 Cl2 P2 Pt1 
# Dc =      1.72 FOOO =   2448.00 Mu =     61.88 M =    624.44

_chemical_formula_sum            'C22 H32 Cl2 P2 Pt1'
_chemical_formula_moiety         'C22 H32 Cl2 P2 Pt1'
_chemical_compound_source        ?
_chemical_formula_weight         624.44


_cell_measurement_reflns_used    9835
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30
_cell_measurement_temperature    173

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_max          0.350

_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2448
_exptl_absorpt_coefficient_mu    6.188

# Sheldrick geometric approximatio 0.21 0.54 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_T_max  0.54
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      173
_diffrn_reflns_number            56005
_reflns_number_total             14194
_diffrn_reflns_av_R_equivalents  0.036
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 14194 
# Theoretical number of reflections is about 28544 


_diffrn_reflns_theta_min         1.897
_diffrn_reflns_theta_max         30.175
_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        29.572
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -27
_reflns_limit_h_max              25
_reflns_limit_k_min              0
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.96
_refine_diff_density_max         1.55


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         14139
_refine_ls_number_restraints     0
_refine_ls_number_parameters     487
_oxford_refine_ls_R_factor_ref   0.0415
_refine_ls_wR_factor_ref         0.0608
_refine_ls_goodness_of_fit_ref   1.0081
_refine_ls_shift/su_max          0.0053915
_refine_ls_shift/su_mean         0.0003781


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        14163
_refine_ls_R_factor_all          0.0417
_refine_ls_wR_factor_all         0.0615

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10189
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_gt          0.0501

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.01P)² +10.53P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.679632(5) 1.002315(7) 0.460693(6) 0.0151 1.0000 Uani . . . . . .
Pt2 Pt 0.814231(5) 0.499247(7) 0.540486(5) 0.0142 1.0000 Uani . . . . . .
Cl1 Cl 0.58787(4) 1.08793(5) 0.48288(5) 0.0300 1.0000 Uani . . . . . .
Cl2 Cl 0.76919(4) 1.07764(5) 0.57075(4) 0.0261 1.0000 Uani . . . . . .
Cl3 Cl 0.72215(4) 0.56899(5) 0.42977(4) 0.0262 1.0000 Uani . . . . . .
Cl4 Cl 0.90265(4) 0.57660(5) 0.50570(4) 0.0250 1.0000 Uani . . . . . .
P1 P 0.58106(4) 0.94866(6) 0.35552(5) 0.0222 1.0000 Uani . . . . . .
P2 P 0.77888(4) 0.92829(5) 0.45736(4) 0.0196 1.0000 Uani . . . . . .
P3 P 0.71969(4) 0.43333(5) 0.56073(4) 0.0189 1.0000 Uani . . . . . .
P4 P 0.91659(4) 0.44280(5) 0.64007(4) 0.0205 1.0000 Uani . . . . . .
C1 C 0.59357(17) 0.8677(2) 0.29174(19) 0.0262 1.0000 Uani . . . . . .
C2 C 0.60434(16) 0.8064(2) 0.25447(18) 0.0243 1.0000 Uani . . . . . .
C3 C 0.63742(16) 0.7336(2) 0.22764(17) 0.0217 1.0000 Uani . . . . . .
C4 C 0.59979(18) 0.6778(2) 0.16210(19) 0.0272 1.0000 Uani . . . . . .
C5 C 0.6371(2) 0.6062(2) 0.1445(2) 0.0306 1.0000 Uani . . . . . .
C6 C 0.7114(2) 0.5899(2) 0.1908(2) 0.0357 1.0000 Uani . . . . . .
C7 C 0.74948(18) 0.6444(2) 0.2555(2) 0.0325 1.0000 Uani . . . . . .
C8 C 0.71391(17) 0.7179(2) 0.27448(18) 0.0228 1.0000 Uani . . . . . .
C9 C 0.74925(16) 0.7799(2) 0.33993(18) 0.0241 1.0000 Uani . . . . . .
C10 C 0.76436(16) 0.8414(2) 0.38674(18) 0.0241 1.0000 Uani . . . . . .
C11 C 0.5338(2) 1.0431(3) 0.2872(2) 0.0424 1.0000 Uani . . . . . .
C12 C 0.5908(3) 1.1072(3) 0.2789(3) 0.0809 1.0000 Uani . . . . . .
C13 C 0.4783(3) 1.0135(3) 0.2054(3) 0.0633 1.0000 Uani . . . . . .
C14 C 0.51667(18) 0.8883(3) 0.3897(2) 0.0348 1.0000 Uani . . . . . .
C15 C 0.4408(2) 0.8646(3) 0.3250(3) 0.0548 1.0000 Uani . . . . . .
C16 C 0.5545(2) 0.8024(3) 0.4344(2) 0.0480 1.0000 Uani . . . . . .
C17 C 0.84664(19) 1.0080(2) 0.4446(2) 0.0335 1.0000 Uani . . . . . .
C18 C 0.8073(3) 1.0920(3) 0.3962(3) 0.0501 1.0000 Uani . . . . . .
C19 C 0.8957(2) 0.9636(3) 0.4076(3) 0.0512 1.0000 Uani . . . . . .
C20 C 0.82866(17) 0.8665(2) 0.55128(19) 0.0269 1.0000 Uani . . . . . .
C21 C 0.90444(19) 0.8286(3) 0.5622(2) 0.0392 1.0000 Uani . . . . . .
C22 C 0.7789(2) 0.7905(2) 0.5608(2) 0.0374 1.0000 Uani . . . . . .
C23 C 0.73998(16) 0.3398(2) 0.62633(19) 0.0247 1.0000 Uani . . . . . .
C24 C 0.75696(16) 0.2802(2) 0.67468(19) 0.0250 1.0000 Uani . . . . . .
C25 C 0.79544(16) 0.2208(2) 0.74102(18) 0.0231 1.0000 Uani . . . . . .
C26 C 0.76337(19) 0.1473(2) 0.7633(2) 0.0323 1.0000 Uani . . . . . .
C27 C 0.80548(19) 0.0946(2) 0.8289(2) 0.0322 1.0000 Uani . . . . . .
C28 C 0.87951(18) 0.1153(2) 0.87294(18) 0.0270 1.0000 Uani . . . . . .
C29 C 0.91255(17) 0.1888(2) 0.85179(18) 0.0235 1.0000 Uani . . . . . .
C30 C 0.87164(16) 0.24095(19) 0.78545(17) 0.0198 1.0000 Uani . . . . . .
C31 C 0.90091(15) 0.3141(2) 0.75539(17) 0.0218 1.0000 Uani . . . . . .
C32 C 0.90836(16) 0.3736(2) 0.71364(18) 0.0241 1.0000 Uani . . . . . .
C33 C 0.64678(18) 0.3856(2) 0.47082(19) 0.0294 1.0000 Uani . . . . . .
C34 C 0.6808(2) 0.3135(3) 0.4349(2) 0.0422 1.0000 Uani . . . . . .
C35 C 0.58161(19) 0.3468(3) 0.4868(2) 0.0441 1.0000 Uani . . . . . .
C36 C 0.67478(17) 0.5119(2) 0.6074(2) 0.0284 1.0000 Uani . . . . . .
C37 C 0.6292(2) 0.5878(3) 0.5537(2) 0.0420 1.0000 Uani . . . . . .
C38 C 0.7338(2) 0.5505(3) 0.6836(2) 0.0440 1.0000 Uani . . . . . .
C39 C 0.96414(19) 0.3648(2) 0.5966(2) 0.0333 1.0000 Uani . . . . . .
C40 C 0.9163(2) 0.2808(3) 0.5626(3) 0.0470 1.0000 Uani . . . . . .
C41 C 1.0433(2) 0.3388(3) 0.6519(3) 0.0520 1.0000 Uani . . . . . .
C42 C 0.98086(17) 0.5338(2) 0.69779(19) 0.0308 1.0000 Uani . . . . . .
C43 C 0.9382(2) 0.6153(3) 0.7096(2) 0.0416 1.0000 Uani . . . . . .
C44 C 1.0396(2) 0.5033(3) 0.7782(2) 0.0512 1.0000 Uani . . . . . .
H41 H 0.5488 0.6888 0.1297 0.0325 1.0000 Uiso R . . . . .
H51 H 0.6113 0.5679 0.1000 0.0371 1.0000 Uiso R . . . . .
H61 H 0.7364 0.5407 0.1780 0.0426 1.0000 Uiso R . . . . .
H71 H 0.8004 0.6322 0.2874 0.0389 1.0000 Uiso R . . . . .
H111 H 0.5069 1.0771 0.3110 0.0507 1.0000 Uiso R . . . . .
H121 H 0.5660 1.1558 0.2436 0.0976 1.0000 Uiso R . . . . .
H122 H 0.6210 1.1319 0.3295 0.0976 1.0000 Uiso R . . . . .
H123 H 0.6210 1.0743 0.2587 0.0976 1.0000 Uiso R . . . . .
H131 H 0.4568 1.0664 0.1744 0.0760 1.0000 Uiso R . . . . .
H132 H 0.5032 0.9783 0.1800 0.0760 1.0000 Uiso R . . . . .
H133 H 0.4403 0.9773 0.2106 0.0760 1.0000 Uiso R . . . . .
H141 H 0.5083 0.9275 0.4265 0.0422 1.0000 Uiso R . . . . .
H151 H 0.4116 0.8339 0.3480 0.0659 1.0000 Uiso R . . . . .
H152 H 0.4163 0.9195 0.3000 0.0659 1.0000 Uiso R . . . . .
H153 H 0.4472 0.8258 0.2869 0.0659 1.0000 Uiso R . . . . .
H161 H 0.5219 0.7708 0.4523 0.0577 1.0000 Uiso R . . . . .
H162 H 0.5986 0.8190 0.4787 0.0577 1.0000 Uiso R . . . . .
H163 H 0.5670 0.7635 0.4001 0.0577 1.0000 Uiso R . . . . .
H171 H 0.8787 1.0292 0.4959 0.0403 1.0000 Uiso R . . . . .
H181 H 0.8430 1.1320 0.3904 0.0603 1.0000 Uiso R . . . . .
H182 H 0.7816 1.1234 0.4227 0.0603 1.0000 Uiso R . . . . .
H183 H 0.7728 1.0728 0.3454 0.0603 1.0000 Uiso R . . . . .
H191 H 0.9290 1.0083 0.4030 0.0616 1.0000 Uiso R . . . . .
H192 H 0.9234 0.9146 0.4403 0.0616 1.0000 Uiso R . . . . .
H193 H 0.8652 0.9406 0.3565 0.0616 1.0000 Uiso R . . . . .
H201 H 0.8370 0.9094 0.5929 0.0326 1.0000 Uiso R . . . . .
H211 H 0.9263 0.7979 0.6118 0.0466 1.0000 Uiso R . . . . .
H212 H 0.9358 0.8778 0.5609 0.0466 1.0000 Uiso R . . . . .
H213 H 0.8986 0.7866 0.5206 0.0466 1.0000 Uiso R . . . . .
H221 H 0.8049 0.7590 0.6094 0.0451 1.0000 Uiso R . . . . .
H222 H 0.7348 0.8169 0.5612 0.0451 1.0000 Uiso R . . . . .
H223 H 0.7663 0.7485 0.5179 0.0451 1.0000 Uiso R . . . . .
H261 H 0.7124 0.1330 0.7336 0.0388 1.0000 Uiso R . . . . .
H271 H 0.7832 0.0439 0.8436 0.0391 1.0000 Uiso R . . . . .
H281 H 0.9079 0.0792 0.9180 0.0323 1.0000 Uiso R . . . . .
H291 H 0.9633 0.2035 0.8826 0.0283 1.0000 Uiso R . . . . .
H331 H 0.6280 0.4341 0.4335 0.0356 1.0000 Uiso R . . . . .
H341 H 0.6430 0.2887 0.3883 0.0508 1.0000 Uiso R . . . . .
H342 H 0.7181 0.3415 0.4218 0.0508 1.0000 Uiso R . . . . .
H343 H 0.7024 0.2657 0.4722 0.0508 1.0000 Uiso R . . . . .
H351 H 0.5451 0.3227 0.4391 0.0534 1.0000 Uiso R . . . . .
H352 H 0.5992 0.2992 0.5253 0.0534 1.0000 Uiso R . . . . .
H353 H 0.5602 0.3943 0.5062 0.0534 1.0000 Uiso R . . . . .
H361 H 0.6418 0.4759 0.6219 0.0338 1.0000 Uiso R . . . . .
H371 H 0.6081 0.6250 0.5817 0.0506 1.0000 Uiso R . . . . .
H372 H 0.6603 0.6244 0.5371 0.0506 1.0000 Uiso R . . . . .
H373 H 0.5905 0.5617 0.5086 0.0506 1.0000 Uiso R . . . . .
H381 H 0.7111 0.5909 0.7078 0.0528 1.0000 Uiso R . . . . .
H382 H 0.7698 0.5833 0.6717 0.0528 1.0000 Uiso R . . . . .
H383 H 0.7573 0.5015 0.7189 0.0528 1.0000 Uiso R . . . . .
H391 H 0.9674 0.3966 0.5531 0.0401 1.0000 Uiso R . . . . .
H401 H 0.9411 0.2409 0.5403 0.0556 1.0000 Uiso R . . . . .
H402 H 0.9080 0.2496 0.6035 0.0556 1.0000 Uiso R . . . . .
H403 H 0.8700 0.2992 0.5225 0.0556 1.0000 Uiso R . . . . .
H411 H 1.0637 0.2987 0.6251 0.0632 1.0000 Uiso R . . . . .
H412 H 1.0728 0.3928 0.6676 0.0632 1.0000 Uiso R . . . . .
H413 H 1.0429 0.3088 0.6975 0.0632 1.0000 Uiso R . . . . .
H421 H 1.0067 0.5547 0.6671 0.0369 1.0000 Uiso R . . . . .
H431 H 0.9723 0.6614 0.7394 0.0500 1.0000 Uiso R . . . . .
H432 H 0.9091 0.5960 0.7373 0.0500 1.0000 Uiso R . . . . .
H433 H 0.9065 0.6395 0.6594 0.0500 1.0000 Uiso R . . . . .
H441 H 1.0701 0.5543 0.8037 0.0612 1.0000 Uiso R . . . . .
H442 H 1.0695 0.4562 0.7705 0.0612 1.0000 Uiso R . . . . .
H443 H 1.0157 0.4807 0.8103 0.0612 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.131005(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . Cl1 . 2.3579(7) yes
Pt1 . Cl2 . 2.3506(7) yes
Pt1 . P1 . 2.2541(7) yes
Pt1 . P2 . 2.2490(7) yes
Pt2 . Cl3 . 2.3411(7) yes
Pt2 . Cl4 . 2.3645(7) yes
Pt2 . P3 . 2.2503(7) yes
Pt2 . P4 . 2.2585(7) yes
P1 . C1 . 1.750(3) yes
P1 . C11 . 1.841(4) yes
P1 . C14 . 1.847(4) yes
P2 . C10 . 1.753(3) yes
P2 . C17 . 1.850(3) yes
P2 . C20 . 1.842(3) yes
P3 . C23 . 1.756(3) yes
P3 . C33 . 1.833(3) yes
P3 . C36 . 1.854(3) yes
P4 . C32 . 1.748(3) yes
P4 . C39 . 1.846(3) yes
P4 . C42 . 1.842(3) yes
C1 . C2 . 1.196(4) yes
C2 . C3 . 1.432(4) yes
C3 . C4 . 1.394(4) yes
C3 . C8 . 1.416(4) yes
C4 . C5 . 1.385(4) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.381(5) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.374(5) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.397(4) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.440(4) yes
C9 . C10 . 1.194(4) yes
C11 . C12 . 1.511(7) yes
C11 . C13 . 1.523(5) yes
C11 . H111 . 0.950 no
C12 . H121 . 0.950 no
C12 . H122 . 0.950 no
C12 . H123 . 0.950 no
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
C14 . C15 . 1.524(5) yes
C14 . C16 . 1.516(5) yes
C14 . H141 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 0.950 no
C16 . H161 . 0.950 no
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
C17 . C18 . 1.526(5) yes
C17 . C19 . 1.530(5) yes
C17 . H171 . 0.950 no
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . C21 . 1.522(4) yes
C20 . C22 . 1.532(5) yes
C20 . H201 . 0.950 no
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C21 . H213 . 0.950 no
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C22 . H223 . 0.950 no
C23 . C24 . 1.190(4) yes
C24 . C25 . 1.437(4) yes
C25 . C26 . 1.385(4) yes
C25 . C30 . 1.416(4) yes
C26 . C27 . 1.388(5) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.382(5) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.386(4) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.386(4) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.424(4) yes
C31 . C32 . 1.205(4) yes
C33 . C34 . 1.530(5) yes
C33 . C35 . 1.533(5) yes
C33 . H331 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
C36 . C37 . 1.512(5) yes
C36 . C38 . 1.522(5) yes
C36 . H361 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C39 . C40 . 1.514(5) yes
C39 . C41 . 1.523(5) yes
C39 . H391 . 0.950 no
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C40 . H403 . 0.950 no
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C41 . H413 . 0.950 no
C42 . C43 . 1.517(5) yes
C42 . C44 . 1.530(5) yes
C42 . H421 . 0.950 no
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C43 . H433 . 0.950 no
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C44 . H443 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Pt1 . Cl2 . 87.80(3) yes
Cl1 . Pt1 . P1 . 83.19(3) yes
Cl2 . Pt1 . P1 . 170.60(3) yes
Cl1 . Pt1 . P2 . 171.46(3) yes
Cl2 . Pt1 . P2 . 83.83(3) yes
P1 . Pt1 . P2 . 105.25(3) yes
Cl3 . Pt2 . Cl4 . 87.15(3) yes
Cl3 . Pt2 . P3 . 86.05(3) yes
Cl4 . Pt2 . P3 . 173.20(3) yes
Cl3 . Pt2 . P4 . 170.44(3) yes
Cl4 . Pt2 . P4 . 83.33(3) yes
P3 . Pt2 . P4 . 103.47(3) yes
Pt1 . P1 . C1 . 120.39(10) yes
Pt1 . P1 . C11 . 110.49(13) yes
C1 . P1 . C11 . 102.23(16) yes
Pt1 . P1 . C14 . 109.85(12) yes
C1 . P1 . C14 . 102.15(16) yes
C11 . P1 . C14 . 111.26(19) yes
Pt1 . P2 . C10 . 118.87(10) yes
Pt1 . P2 . C17 . 112.25(12) yes
C10 . P2 . C17 . 105.53(15) yes
Pt1 . P2 . C20 . 110.16(11) yes
C10 . P2 . C20 . 102.18(14) yes
C17 . P2 . C20 . 106.83(16) yes
Pt2 . P3 . C23 . 118.14(10) yes
Pt2 . P3 . C33 . 114.01(11) yes
C23 . P3 . C33 . 101.87(15) yes
Pt2 . P3 . C36 . 113.13(11) yes
C23 . P3 . C36 . 100.16(15) yes
C33 . P3 . C36 . 108.00(16) yes
Pt2 . P4 . C32 . 120.60(10) yes
Pt2 . P4 . C39 . 108.13(11) yes
C32 . P4 . C39 . 101.75(15) yes
Pt2 . P4 . C42 . 112.65(11) yes
C32 . P4 . C42 . 102.86(15) yes
C39 . P4 . C42 . 110.13(17) yes
P1 . C1 . C2 . 173.4(3) yes
C1 . C2 . C3 . 164.0(3) yes
C2 . C3 . C4 . 125.1(3) yes
C2 . C3 . C8 . 115.2(3) yes
C4 . C3 . C8 . 119.7(3) yes
C3 . C4 . C5 . 119.7(3) yes
C3 . C4 . H41 . 120.1 no
C5 . C4 . H41 . 120.2 no
C4 . C5 . C6 . 120.7(3) yes
C4 . C5 . H51 . 119.7 no
C6 . C5 . H51 . 119.6 no
C5 . C6 . C7 . 120.4(3) yes
C5 . C6 . H61 . 119.9 no
C7 . C6 . H61 . 119.7 no
C6 . C7 . C8 . 120.5(3) yes
C6 . C7 . H71 . 119.8 no
C8 . C7 . H71 . 119.7 no
C3 . C8 . C7 . 119.0(3) yes
C3 . C8 . C9 . 116.3(3) yes
C7 . C8 . C9 . 124.7(3) yes
C8 . C9 . C10 . 165.8(3) yes
P2 . C10 . C9 . 174.3(3) yes
P1 . C11 . C12 . 109.9(3) yes
P1 . C11 . C13 . 115.3(3) yes
C12 . C11 . C13 . 109.7(4) yes
P1 . C11 . H111 . 107.1 no
C12 . C11 . H111 . 107.2 no
C13 . C11 . H111 . 107.3 no
C11 . C12 . H121 . 109.5 no
C11 . C12 . H122 . 109.3 no
H121 . C12 . H122 . 109.5 no
C11 . C12 . H123 . 109.6 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
C11 . C13 . H131 . 109.4 no
C11 . C13 . H132 . 109.6 no
H131 . C13 . H132 . 109.5 no
C11 . C13 . H133 . 109.4 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
P1 . C14 . C15 . 115.3(3) yes
P1 . C14 . C16 . 108.9(2) yes
C15 . C14 . C16 . 110.4(3) yes
P1 . C14 . H141 . 107.3 no
C15 . C14 . H141 . 107.4 no
C16 . C14 . H141 . 107.2 no
C14 . C15 . H151 . 109.4 no
C14 . C15 . H152 . 109.5 no
H151 . C15 . H152 . 109.5 no
C14 . C15 . H153 . 109.5 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C14 . C16 . H161 . 109.6 no
C14 . C16 . H162 . 109.5 no
H161 . C16 . H162 . 109.5 no
C14 . C16 . H163 . 109.3 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
P2 . C17 . C18 . 110.9(2) yes
P2 . C17 . C19 . 114.0(3) yes
C18 . C17 . C19 . 109.8(3) yes
P2 . C17 . H171 . 107.3 no
C18 . C17 . H171 . 107.3 no
C19 . C17 . H171 . 107.3 no
C17 . C18 . H181 . 109.6 no
C17 . C18 . H182 . 109.5 no
H181 . C18 . H182 . 109.5 no
C17 . C18 . H183 . 109.4 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C17 . C19 . H191 . 109.3 no
C17 . C19 . H192 . 109.7 no
H191 . C19 . H192 . 109.5 no
C17 . C19 . H193 . 109.4 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
P2 . C20 . C21 . 114.8(3) yes
P2 . C20 . C22 . 109.8(2) yes
C21 . C20 . C22 . 111.0(3) yes
P2 . C20 . H201 . 106.9 no
C21 . C20 . H201 . 106.9 no
C22 . C20 . H201 . 106.9 no
C20 . C21 . H211 . 109.5 no
C20 . C21 . H212 . 109.4 no
H211 . C21 . H212 . 109.5 no
C20 . C21 . H213 . 109.5 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
C20 . C22 . H221 . 109.4 no
C20 . C22 . H222 . 109.5 no
H221 . C22 . H222 . 109.5 no
C20 . C22 . H223 . 109.5 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
P3 . C23 . C24 . 175.6(3) yes
C23 . C24 . C25 . 165.2(3) yes
C24 . C25 . C26 . 124.8(3) yes
C24 . C25 . C30 . 115.9(3) yes
C26 . C25 . C30 . 119.3(3) yes
C25 . C26 . C27 . 120.2(3) yes
C25 . C26 . H261 . 119.8 no
C27 . C26 . H261 . 120.0 no
C26 . C27 . C28 . 120.4(3) yes
C26 . C27 . H271 . 119.7 no
C28 . C27 . H271 . 119.9 no
C27 . C28 . C29 . 120.3(3) yes
C27 . C28 . H281 . 119.9 no
C29 . C28 . H281 . 119.8 no
C28 . C29 . C30 . 120.0(3) yes
C28 . C29 . H291 . 120.1 no
C30 . C29 . H291 . 119.9 no
C25 . C30 . C29 . 119.8(3) yes
C25 . C30 . C31 . 115.3(3) yes
C29 . C30 . C31 . 124.8(3) yes
C30 . C31 . C32 . 163.1(3) yes
P4 . C32 . C31 . 169.0(3) yes
P3 . C33 . C34 . 109.5(2) yes
P3 . C33 . C35 . 111.9(3) yes
C34 . C33 . C35 . 112.0(3) yes
P3 . C33 . H331 . 107.8 no
C34 . C33 . H331 . 107.8 no
C35 . C33 . H331 . 107.7 no
C33 . C34 . H341 . 109.5 no
C33 . C34 . H342 . 109.3 no
H341 . C34 . H342 . 109.5 no
C33 . C34 . H343 . 109.5 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C33 . C35 . H351 . 109.5 no
C33 . C35 . H352 . 109.4 no
H351 . C35 . H352 . 109.5 no
C33 . C35 . H353 . 109.5 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
P3 . C36 . C37 . 114.4(2) yes
P3 . C36 . C38 . 109.2(2) yes
C37 . C36 . C38 . 111.3(3) yes
P3 . C36 . H361 . 107.2 no
C37 . C36 . H361 . 107.2 no
C38 . C36 . H361 . 107.2 no
C36 . C37 . H371 . 109.4 no
C36 . C37 . H372 . 109.5 no
H371 . C37 . H372 . 109.5 no
C36 . C37 . H373 . 109.5 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C36 . C38 . H381 . 109.6 no
C36 . C38 . H382 . 109.4 no
H381 . C38 . H382 . 109.5 no
C36 . C38 . H383 . 109.4 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
P4 . C39 . C40 . 109.8(2) yes
P4 . C39 . C41 . 114.9(3) yes
C40 . C39 . C41 . 111.8(3) yes
P4 . C39 . H391 . 106.6 no
C40 . C39 . H391 . 106.6 no
C41 . C39 . H391 . 106.7 no
C39 . C40 . H401 . 109.4 no
C39 . C40 . H402 . 109.5 no
H401 . C40 . H402 . 109.5 no
C39 . C40 . H403 . 109.5 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
C39 . C41 . H411 . 109.5 no
C39 . C41 . H412 . 109.3 no
H411 . C41 . H412 . 109.5 no
C39 . C41 . H413 . 109.6 no
H411 . C41 . H413 . 109.5 no
H412 . C41 . H413 . 109.5 no
P4 . C42 . C43 . 110.8(2) yes
P4 . C42 . C44 . 115.1(2) yes
C43 . C42 . C44 . 109.4(3) yes
P4 . C42 . H421 . 107.0 no
C43 . C42 . H421 . 107.0 no
C44 . C42 . H421 . 107.1 no
C42 . C43 . H431 . 109.5 no
C42 . C43 . H432 . 109.5 no
H431 . C43 . H432 . 109.5 no
C42 . C43 . H433 . 109.4 no
H431 . C43 . H433 . 109.5 no
H432 . C43 . H433 . 109.5 no
C42 . C44 . H441 . 109.3 no
C42 . C44 . H442 . 109.5 no
H441 . C44 . H442 . 109.5 no
C42 . C44 . H443 . 109.6 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no

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
Cl1 Pt1 P1 C1 -179.71(13) . . . . no
Cl1 Pt1 P1 C11 61.53(14) . . . . no
Cl1 Pt1 P1 C14 -61.62(15) . . . . no
P2 Pt1 P1 C1 -1.07(13) . . . . no
P2 Pt1 P1 C11 -119.83(14) . . . . no
P2 Pt1 P1 C14 117.02(15) . . . . no
Cl2 Pt1 P2 C10 176.80(12) . . . . no
Cl2 Pt1 P2 C17 -59.46(12) . . . . no
Cl2 Pt1 P2 C20 59.47(11) . . . . no
P1 Pt1 P2 C10 -5.69(12) . . . . no
P1 Pt1 P2 C17 118.05(12) . . . . no
P1 Pt1 P2 C20 -123.02(11) . . . . no
P3 Pt2 P4 C42 -126.95(12) . . . . no
P4 Pt2 P3 C33 -133.85(11) . . . . no
P4 Pt2 P3 C36 102.24(12) . . . . no
Cl4 Pt2 P4 C32 175.11(12) . . . . no
Cl3 Pt2 P3 C23 164.83(12) . . . . no
Cl3 Pt2 P3 C33 45.26(11) . . . . no
Cl3 Pt2 P3 C36 -78.66(12) . . . . no
P4 Pt2 P3 C23 -14.27(12) . . . . no
Cl4 Pt2 P4 C39 -68.61(12) . . . . no
Cl4 Pt2 P4 C42 53.32(12) . . . . no
P3 Pt2 P4 C32 -5.16(12) . . . . no
P3 Pt2 P4 C39 111.13(12) . . . . no
C1 P1 C11 C12 -87.8(3) . . . . no
C1 P1 C11 C13 36.8(4) . . . . no
Pt1 P1 C11 C13 166.1(3) . . . . no
Pt1 P1 C11 C12 41.5(3) . . . . no
Pt1 P1 C14 C16 -66.6(3) . . . . no
C1 P1 C14 C15 -62.4(3) . . . . no
C1 P1 C14 C16 62.3(3) . . . . no
C11 P1 C14 C15 46.1(4) . . . . no
C14 P1 C11 C12 163.8(3) . . . . no
C14 P1 C11 C13 -71.6(4) . . . . no
Pt1 P1 C14 C15 168.7(3) . . . . no
C11 P1 C14 C16 170.8(2) . . . . no
C20 P2 C17 C18 -151.8(3) . . . . no
Pt1 P2 C20 C21 -169.2(2) . . . . no
Pt1 P2 C20 C22 64.9(2) . . . . no
C20 P2 C17 C19 83.7(3) . . . . no
Pt1 P2 C17 C18 -30.9(3) . . . . no
Pt1 P2 C17 C19 -155.4(3) . . . . no
C10 P2 C17 C18 100.0(3) . . . . no
C10 P2 C17 C19 -24.5(3) . . . . no
C10 P2 C20 C21 63.6(3) . . . . no
C10 P2 C20 C22 -62.3(3) . . . . no
C17 P2 C20 C21 -47.0(3) . . . . no
C17 P2 C20 C22 -172.9(2) . . . . no
Pt2 P3 C33 C35 -176.6(2) . . . . no
C23 P3 C33 C34 -69.8(3) . . . . no
Pt2 P3 C33 C34 58.7(2) . . . . no
C23 P3 C36 C37 -162.3(3) . . . . no
C23 P3 C36 C38 72.2(3) . . . . no
C33 P3 C36 C37 -56.2(3) . . . . no
C33 P3 C36 C38 178.4(2) . . . . no
C23 P3 C33 C35 55.0(3) . . . . no
C36 P3 C33 C34 -174.7(2) . . . . no
C36 P3 C33 C35 -49.9(3) . . . . no
Pt2 P3 C36 C37 71.0(3) . . . . no
Pt2 P3 C36 C38 -54.5(3) . . . . no
C42 P4 C39 C41 42.4(3) . . . . no
Pt2 P4 C42 C43 39.5(3) . . . . no
Pt2 P4 C39 C40 -67.2(3) . . . . no
Pt2 P4 C39 C41 165.9(2) . . . . no
C32 P4 C39 C40 60.8(3) . . . . no
C32 P4 C39 C41 -66.2(3) . . . . no
C42 P4 C39 C40 169.4(3) . . . . no
C39 P4 C42 C44 -75.1(3) . . . . no
Pt2 P4 C42 C44 164.2(2) . . . . no
C32 P4 C42 C43 -91.9(2) . . . . no
C32 P4 C42 C44 32.8(3) . . . . no
C39 P4 C42 C43 160.2(2) . . . . no
C2 C3 C8 C7 176.0(3) . . . . no
C2 C3 C8 C9 -3.3(4) . . . . no
C8 C3 C4 C5 1.5(5) . . . . no
C2 C3 C4 C5 -176.5(3) . . . . no
C4 C3 C8 C9 178.5(3) . . . . no
C4 C3 C8 C7 -2.3(5) . . . . no
C3 C4 C5 C6 -0.5(5) . . . . no
C4 C5 C6 C7 0.3(5) . . . . no
C5 C6 C7 C8 -1.1(5) . . . . no
C6 C7 C8 C9 -178.7(3) . . . . no
C6 C7 C8 C3 2.1(5) . . . . no
C24 C25 C26 C27 -179.5(3) . . . . no
C30 C25 C26 C27 0.5(5) . . . . no
C24 C25 C30 C29 178.2(3) . . . . no
C24 C25 C30 C31 -3.6(4) . . . . no
C26 C25 C30 C29 -1.9(5) . . . . no
C26 C25 C30 C31 176.3(3) . . . . no
C25 C26 C27 C28 0.5(5) . . . . no
C26 C27 C28 C29 -0.3(5) . . . . no
C27 C28 C29 C30 -1.1(5) . . . . no
C28 C29 C30 C25 2.1(5) . . . . no
C28 C29 C30 C31 -175.9(3) . . . . no


####################################################################### 
# 
# 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_17112
_database_code_depnum_ccdc_archive 'CCDC 2083640'
loop_
_audit_author_name
_audit_author_address
'Chun-Hsing Chen'
;UNC Chapel Hill
United States of America
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT027_17112               
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      23.94 Degree
RESPONSE: The alert comes from weak reflections at high angle. While the data quality was less than ideal, it was sufficient to elucidate the structure's connectivity and packing feature.
;
# Added during the CSD deposition process: Friday 14 May 2021 02:45 PM
# end Validation Reply Form

_audit_creation_date             2017-10-23
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'mo_17112_0m in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   10.297(3)
_cell_length_b                   21.652(5)
_cell_length_c                   19.471(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.527(10)
_cell_angle_gamma                90
_cell_volume                     4202.2(18)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C38 H20 Cl2 F12 P2 Pt1 
# Dc =      1.63 Fooo =   1992.00 Mu =     36.21 M =   1032.50
# Found Formula = C39 H24 Cl4 F12 P2 Pt1 
# Dc =      1.77 FOOO =   2168.00 Mu =     37.52 M =   1119.44

_chemical_formula_sum            'C39 H24 Cl4 F12 P2 Pt1'
_chemical_formula_moiety         'C39 H24 Cl4 F12 P2 Pt1'
_chemical_compound_source        ?
_chemical_formula_weight         1119.44


_cell_measurement_reflns_used    4650
_cell_measurement_theta_min      2
_cell_measurement_theta_max      23
_cell_measurement_temperature    173

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_max          0.300

_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2168
_exptl_absorpt_coefficient_mu    3.752

# Sheldrick geometric approximatio 0.32 0.69 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_T_max  0.69
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      173
_diffrn_reflns_number            21368
_reflns_number_total             6984
_diffrn_reflns_av_R_equivalents  0.085
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6984 
# Theoretical number of reflections is about 14281 


_diffrn_reflns_theta_min         1.432
_diffrn_reflns_theta_max         24.682
_diffrn_measured_fraction_theta_max 0.979

_diffrn_reflns_theta_full        23.942
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -12
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -3.48
_refine_diff_density_max         2.63


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         6947
_refine_ls_number_restraints     79
_refine_ls_number_parameters     551
_oxford_refine_ls_R_factor_ref   0.0950
_refine_ls_wR_factor_ref         0.1635
_refine_ls_goodness_of_fit_ref   1.0016
_refine_ls_shift/su_max          0.0108689
_refine_ls_shift/su_mean         0.0003811


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6952
_refine_ls_R_factor_all          0.0952
_refine_ls_wR_factor_all         0.1642

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4816
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_gt          0.1374

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² +23.95P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.90063(4) 0.697673(18) 0.83219(2) 0.0297 1.0000 Uani . . . . . .
Cl1 Cl 0.6864(3) 0.67053(15) 0.85188(16) 0.0508 1.0000 Uani . . . . . .
Cl2 Cl 1.0159(3) 0.66093(13) 0.94838(13) 0.0416 1.0000 Uani . . . . . .
Cl3 Cl 1.0011(4) 0.5399(2) 1.1092(2) 0.0865 1.0000 Uani . . . . . .
Cl4 Cl 1.2543(5) 0.5275(2) 1.0661(3) 0.0934 1.0000 Uani . . . . . .
P1 P 0.7945(3) 0.74548(12) 0.73018(14) 0.0316 1.0000 Uani . . . . . .
P2 P 1.0966(3) 0.71699(13) 0.80378(13) 0.0306 1.0000 Uani . . . . . .
F1 F 0.4385(8) 0.9748(4) 0.8493(4) 0.0731 1.0000 Uani . . . . . .
F2 F 0.5385(8) 1.0305(3) 0.7849(4) 0.0684 1.0000 Uani . . . . . .
F3 F 0.6474(8) 1.0030(3) 0.8915(4) 0.0705 1.0000 Uani . . . . . .
F4 F 0.4722(8) 0.5714(4) 0.4505(4) 0.0706 1.0000 Uani . . . . . .
F5 F 0.3338(8) 0.5521(4) 0.5186(4) 0.0741 1.0000 Uani . . . . . .
F6 F 0.3019(7) 0.6331(4) 0.4499(4) 0.0714 1.0000 Uani . . . . . .
F7 F 1.4685(7) 0.8662(4) 1.0928(3) 0.0634 1.0000 Uani . . . . . .
F8 F 1.5293(9) 0.9228(4) 1.0140(4) 0.0796 1.0000 Uani . . . . . .
F9 F 1.6367(7) 0.8372(4) 1.0513(3) 0.0610 1.0000 Uani . . . . . .
F10 F 1.3184(11) 0.4288(4) 0.7406(7) 0.1029 0.624(9) Uani D U P 1 1 .
F11 F 1.5070(11) 0.4664(5) 0.8020(6) 0.1035 0.624(9) Uani D U P 1 1 .
F12 F 1.4445(13) 0.4830(5) 0.6892(5) 0.0846 0.624(9) Uani D U P 1 1 .
F110 F 1.5324(10) 0.4889(5) 0.7538(11) 0.0960 0.376(9) Uani D U P 1 2 .
F111 F 1.3475(16) 0.4558(6) 0.6831(6) 0.0966 0.376(9) Uani D U P 1 2 .
F112 F 1.3928(19) 0.4343(5) 0.7950(8) 0.1013 0.376(9) Uani D U P 1 2 .
C1 C 0.9204(9) 0.7724(5) 0.6839(5) 0.0302 1.0000 Uani . . . . . .
C2 C 0.8867(10) 0.8046(5) 0.6180(5) 0.0348 1.0000 Uani . . . . . .
C3 C 0.9898(11) 0.8294(5) 0.5882(5) 0.0369 1.0000 Uani . . . . . .
C4 C 0.9554(11) 0.8625(5) 0.5211(5) 0.0411 1.0000 Uani . . . . . .
C5 C 1.0583(12) 0.8862(6) 0.4936(6) 0.0466 1.0000 Uani . . . . . .
C6 C 1.1970(12) 0.8778(6) 0.5310(6) 0.0465 1.0000 Uani . . . . . .
C7 C 1.2327(12) 0.8474(6) 0.5959(6) 0.0470 1.0000 Uani . . . . . .
C8 C 1.1298(10) 0.8222(5) 0.6256(6) 0.0354 1.0000 Uani . . . . . .
C9 C 1.1611(10) 0.7894(5) 0.6922(5) 0.0352 1.0000 Uani . . . . . .
C10 C 1.0610(10) 0.7640(4) 0.7207(5) 0.0295 1.0000 Uani . . . . . .
C11 C 0.7123(11) 0.8174(5) 0.7518(5) 0.0360 1.0000 Uani . . . . . .
C12 C 0.7859(11) 0.8740(5) 0.7604(6) 0.0417 1.0000 Uani . . . . . .
C13 C 0.7296(12) 0.9272(5) 0.7850(6) 0.0455 1.0000 Uani . . . . . .
C14 C 0.6081(12) 0.9244(5) 0.8017(5) 0.0392 1.0000 Uani . . . . . .
C15 C 0.5316(12) 0.8688(5) 0.7936(6) 0.0453 1.0000 Uani . . . . . .
C16 C 0.5856(11) 0.8155(5) 0.7679(6) 0.0395 1.0000 Uani . . . . . .
C17 C 0.5574(12) 0.9820(5) 0.8322(6) 0.0471 1.0000 Uani . . . . . .
C18 C 0.6675(10) 0.7027(5) 0.6627(5) 0.0321 1.0000 Uani . . . . . .
C19 C 0.5681(11) 0.7343(5) 0.6111(5) 0.0384 1.0000 Uani . . . . . .
C20 C 0.4791(11) 0.7005(6) 0.5556(5) 0.0449 1.0000 Uani . . . . . .
C21 C 0.4896(11) 0.6363(6) 0.5527(6) 0.0420 1.0000 Uani . . . . . .
C22 C 0.5870(11) 0.6050(5) 0.6053(6) 0.0449 1.0000 Uani . . . . . .
C23 C 0.6751(11) 0.6376(5) 0.6599(6) 0.0419 1.0000 Uani . . . . . .
C24 C 0.3994(13) 0.5987(7) 0.4938(7) 0.0590 1.0000 Uani . . . . . .
C25 C 1.2263(10) 0.7608(5) 0.8698(5) 0.0292 1.0000 Uani . . . . . .
C26 C 1.1833(11) 0.8107(6) 0.9064(6) 0.0509 1.0000 Uani . . . . . .
C27 C 1.2746(11) 0.8440(5) 0.9571(6) 0.0484 1.0000 Uani . . . . . .
C28 C 1.4140(11) 0.8279(5) 0.9742(5) 0.0385 1.0000 Uani . . . . . .
C29 C 1.4593(11) 0.7794(5) 0.9370(5) 0.0406 1.0000 Uani . . . . . .
C30 C 1.3645(11) 0.7462(5) 0.8850(6) 0.0436 1.0000 Uani . . . . . .
C31 C 1.5109(11) 0.8628(6) 1.0323(6) 0.0457 1.0000 Uani . . . . . .
C32 C 1.1859(10) 0.6462(5) 0.7851(5) 0.0336 1.0000 Uani . . . . . .
C33 C 1.2091(11) 0.5972(5) 0.8359(6) 0.0420 1.0000 Uani . . . . . .
C34 C 1.2792(11) 0.5432(5) 0.8236(6) 0.0452 1.0000 Uani . . . . . .
C35 C 1.3276(9) 0.5385(4) 0.7621(5) 0.0478 1.0000 Uani D . . . . .
C36 C 1.3038(12) 0.5877(5) 0.7117(6) 0.0491 1.0000 Uani . . . . . .
C37 C 1.2362(11) 0.6405(5) 0.7238(5) 0.0420 1.0000 Uani . . . . . .
C38 C 1.3979(7) 0.4808(3) 0.7489(4) 0.0833 1.0000 Uani D U . . . .
C39 C 1.1365(16) 0.4904(7) 1.1021(9) 0.0815 1.0000 Uani . . . . . .
H21 H 0.7951 0.8094 0.5935 0.0421 1.0000 Uiso R . . . . .
H41 H 0.8640 0.8675 0.4964 0.0488 1.0000 Uiso R . . . . .
H51 H 1.0367 0.9087 0.4503 0.0579 1.0000 Uiso R . . . . .
H61 H 1.2656 0.8922 0.5103 0.0534 1.0000 Uiso R . . . . .
H71 H 1.3243 0.8438 0.6210 0.0557 1.0000 Uiso R . . . . .
H91 H 1.2524 0.7846 0.7173 0.0417 1.0000 Uiso R . . . . .
H121 H 0.8709 0.8761 0.7496 0.0499 1.0000 Uiso R . . . . .
H131 H 0.7769 0.9653 0.7904 0.0532 1.0000 Uiso R . . . . .
H151 H 0.4475 0.8675 0.8053 0.0569 1.0000 Uiso R . . . . .
H161 H 0.5366 0.7779 0.7614 0.0491 1.0000 Uiso R . . . . .
H191 H 0.5618 0.7780 0.6136 0.0461 1.0000 Uiso R . . . . .
H201 H 0.4129 0.7215 0.5206 0.0545 1.0000 Uiso R . . . . .
H221 H 0.5927 0.5613 0.6036 0.0535 1.0000 Uiso R . . . . .
H231 H 0.7402 0.6161 0.6950 0.0493 1.0000 Uiso R . . . . .
H261 H 1.0907 0.8212 0.8957 0.0602 1.0000 Uiso R . . . . .
H271 H 1.2458 0.8775 0.9812 0.0591 1.0000 Uiso R . . . . .
H291 H 1.5521 0.7695 0.9471 0.0503 1.0000 Uiso R . . . . .
H301 H 1.3937 0.7135 0.8600 0.0547 1.0000 Uiso R . . . . .
H331 H 1.1779 0.6009 0.8776 0.0508 1.0000 Uiso R . . . . .
H341 H 1.2938 0.5102 0.8568 0.0558 1.0000 Uiso R . . . . .
H361 H 1.3349 0.5841 0.6699 0.0610 1.0000 Uiso R . . . . .
H371 H 1.2234 0.6738 0.6910 0.0511 1.0000 Uiso R . . . . .
H391 H 1.1805 0.4764 1.1483 0.0980 1.0000 Uiso R . . . . .
H392 H 1.1011 0.4559 1.0732 0.0980 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.065649(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . Cl1 . 2.405(3) yes
Pt1 . Cl2 . 2.411(2) yes
Pt1 . P1 . 2.263(3) yes
Pt1 . P2 . 2.261(3) yes
Cl3 . C39 . 1.791(16) yes
Cl4 . C39 . 1.741(16) yes
P1 . C1 . 1.849(10) yes
P1 . C11 . 1.869(11) yes
P1 . C18 . 1.852(10) yes
P2 . C10 . 1.868(9) yes
P2 . C25 . 1.864(10) yes
P2 . C32 . 1.870(11) yes
F1 . C17 . 1.357(14) yes
F2 . C17 . 1.378(13) yes
F3 . C17 . 1.365(13) yes
F4 . C24 . 1.394(15) yes
F5 . C24 . 1.368(16) yes
F6 . C24 . 1.365(15) yes
F7 . C31 . 1.358(13) yes
F8 . C31 . 1.373(13) yes
F9 . C31 . 1.372(13) yes
F10 . C38 . 1.379(7) yes
F11 . C38 . 1.359(6) yes
F12 . C38 . 1.365(6) yes
F110 . C38 . 1.375(7) yes
F111 . C38 . 1.368(7) yes
F112 . C38 . 1.359(7) yes
C1 . C2 . 1.424(14) yes
C1 . C10 . 1.456(13) yes
C2 . C3 . 1.435(15) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.455(14) yes
C3 . C8 . 1.451(14) yes
C4 . C5 . 1.400(16) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.443(15) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.390(15) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.437(15) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.441(14) yes
C9 . C10 . 1.401(14) yes
C9 . H91 . 0.950 no
C11 . C12 . 1.430(14) yes
C11 . C16 . 1.416(15) yes
C12 . C13 . 1.426(15) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.369(16) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.425(16) yes
C14 . C17 . 1.529(15) yes
C15 . C16 . 1.426(15) yes
C15 . H151 . 0.950 no
C16 . H161 . 0.950 no
C18 . C19 . 1.418(14) yes
C18 . C23 . 1.414(14) yes
C19 . C20 . 1.430(14) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.396(15) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.414(15) yes
C21 . C24 . 1.520(15) yes
C22 . C23 . 1.402(15) yes
C22 . H221 . 0.950 no
C23 . H231 . 0.950 no
C25 . C26 . 1.426(15) yes
C25 . C30 . 1.414(14) yes
C26 . C27 . 1.383(15) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.433(15) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.419(16) yes
C28 . C31 . 1.510(15) yes
C29 . C30 . 1.413(14) yes
C29 . H291 . 0.950 no
C30 . H301 . 0.950 no
C32 . C33 . 1.429(14) yes
C32 . C37 . 1.420(14) yes
C33 . C34 . 1.425(15) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.411(14) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.426(14) yes
C35 . C38 . 1.499(5) yes
C36 . C37 . 1.390(15) yes
C36 . H361 . 0.950 no
C37 . H371 . 0.950 no
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Pt1 . Cl2 . 91.43(10) yes
Cl1 . Pt1 . P1 . 89.50(10) yes
Cl2 . Pt1 . P1 . 171.95(10) yes
Cl1 . Pt1 . P2 . 174.17(10) yes
Cl2 . Pt1 . P2 . 91.79(9) yes
P1 . Pt1 . P2 . 87.99(9) yes
Pt1 . P1 . C1 . 109.2(3) yes
Pt1 . P1 . C11 . 109.2(3) yes
C1 . P1 . C11 . 105.0(5) yes
Pt1 . P1 . C18 . 119.5(3) yes
C1 . P1 . C18 . 105.6(4) yes
C11 . P1 . C18 . 107.3(5) yes
Pt1 . P2 . C10 . 108.6(3) yes
Pt1 . P2 . C25 . 117.0(3) yes
C10 . P2 . C25 . 105.7(4) yes
Pt1 . P2 . C32 . 114.1(4) yes
C10 . P2 . C32 . 106.1(5) yes
C25 . P2 . C32 . 104.4(4) yes
P1 . C1 . C2 . 123.4(7) yes
P1 . C1 . C10 . 116.9(7) yes
C2 . C1 . C10 . 119.4(9) yes
C1 . C2 . C3 . 120.6(9) yes
C1 . C2 . H21 . 119.6 no
C3 . C2 . H21 . 119.8 no
C2 . C3 . C4 . 120.6(9) yes
C2 . C3 . C8 . 120.0(9) yes
C4 . C3 . C8 . 119.4(10) yes
C3 . C4 . C5 . 119.2(10) yes
C3 . C4 . H41 . 119.9 no
C5 . C4 . H41 . 120.9 no
C4 . C5 . C6 . 120.6(10) yes
C4 . C5 . H51 . 119.7 no
C6 . C5 . H51 . 119.7 no
C5 . C6 . C7 . 121.5(10) yes
C5 . C6 . H61 . 119.4 no
C7 . C6 . H61 . 119.1 no
C6 . C7 . C8 . 119.5(10) yes
C6 . C7 . H71 . 120.6 no
C8 . C7 . H71 . 119.9 no
C3 . C8 . C7 . 119.8(10) yes
C3 . C8 . C9 . 118.3(9) yes
C7 . C8 . C9 . 121.9(9) yes
C8 . C9 . C10 . 121.9(9) yes
C8 . C9 . H91 . 119.1 no
C10 . C9 . H91 . 119.0 no
P2 . C10 . C1 . 116.7(7) yes
P2 . C10 . C9 . 123.6(7) yes
C1 . C10 . C9 . 119.7(8) yes
P1 . C11 . C12 . 118.9(8) yes
P1 . C11 . C16 . 121.3(8) yes
C12 . C11 . C16 . 119.3(10) yes
C11 . C12 . C13 . 118.9(10) yes
C11 . C12 . H121 . 120.4 no
C13 . C12 . H121 . 120.7 no
C12 . C13 . C14 . 121.1(10) yes
C12 . C13 . H131 . 119.8 no
C14 . C13 . H131 . 119.1 no
C13 . C14 . C15 . 121.6(10) yes
C13 . C14 . C17 . 118.5(10) yes
C15 . C14 . C17 . 119.9(11) yes
C14 . C15 . C16 . 118.0(11) yes
C14 . C15 . H151 . 120.8 no
C16 . C15 . H151 . 121.3 no
C15 . C16 . C11 . 121.1(10) yes
C15 . C16 . H161 . 120.0 no
C11 . C16 . H161 . 118.9 no
C14 . C17 . F2 . 111.5(9) yes
C14 . C17 . F3 . 112.0(9) yes
F2 . C17 . F3 . 105.3(9) yes
C14 . C17 . F1 . 114.8(10) yes
F2 . C17 . F1 . 105.5(9) yes
F3 . C17 . F1 . 107.0(10) yes
P1 . C18 . C19 . 121.1(8) yes
P1 . C18 . C23 . 119.4(7) yes
C19 . C18 . C23 . 119.4(9) yes
C18 . C19 . C20 . 120.0(10) yes
C18 . C19 . H191 . 119.4 no
C20 . C19 . H191 . 120.6 no
C19 . C20 . C21 . 119.9(10) yes
C19 . C20 . H201 . 120.5 no
C21 . C20 . H201 . 119.6 no
C20 . C21 . C22 . 119.7(10) yes
C20 . C21 . C24 . 121.7(10) yes
C22 . C21 . C24 . 118.5(11) yes
C21 . C22 . C23 . 121.0(11) yes
C21 . C22 . H221 . 119.4 no
C23 . C22 . H221 . 119.6 no
C18 . C23 . C22 . 119.9(10) yes
C18 . C23 . H231 . 119.7 no
C22 . C23 . H231 . 120.4 no
C21 . C24 . F4 . 111.3(10) yes
C21 . C24 . F5 . 113.1(10) yes
F4 . C24 . F5 . 106.8(11) yes
C21 . C24 . F6 . 113.2(11) yes
F4 . C24 . F6 . 106.0(10) yes
F5 . C24 . F6 . 105.9(10) yes
P2 . C25 . C26 . 118.1(7) yes
P2 . C25 . C30 . 122.7(8) yes
C26 . C25 . C30 . 119.1(9) yes
C25 . C26 . C27 . 120.7(10) yes
C25 . C26 . H261 . 119.4 no
C27 . C26 . H261 . 119.8 no
C26 . C27 . C28 . 120.1(10) yes
C26 . C27 . H271 . 120.6 no
C28 . C27 . H271 . 119.3 no
C27 . C28 . C29 . 120.0(9) yes
C27 . C28 . C31 . 119.1(10) yes
C29 . C28 . C31 . 120.9(10) yes
C28 . C29 . C30 . 119.0(10) yes
C28 . C29 . H291 . 120.2 no
C30 . C29 . H291 . 120.8 no
C25 . C30 . C29 . 121.0(10) yes
C25 . C30 . H301 . 119.3 no
C29 . C30 . H301 . 119.7 no
C28 . C31 . F8 . 112.8(9) yes
C28 . C31 . F9 . 113.7(10) yes
F8 . C31 . F9 . 105.7(9) yes
C28 . C31 . F7 . 112.5(9) yes
F8 . C31 . F7 . 105.6(10) yes
F9 . C31 . F7 . 106.0(9) yes
P2 . C32 . C33 . 118.6(8) yes
P2 . C32 . C37 . 122.4(8) yes
C33 . C32 . C37 . 118.9(10) yes
C32 . C33 . C34 . 119.8(10) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 120.5 no
C33 . C34 . C35 . 120.2(10) yes
C33 . C34 . H341 . 120.1 no
C35 . C34 . H341 . 119.7 no
C34 . C35 . C36 . 119.6(8) yes
C34 . C35 . C38 . 119.6(7) yes
C36 . C35 . C38 . 120.8(7) yes
C35 . C36 . C37 . 120.2(10) yes
C35 . C36 . H361 . 119.5 no
C37 . C36 . H361 . 120.3 no
C32 . C37 . C36 . 121.2(10) yes
C32 . C37 . H371 . 118.8 no
C36 . C37 . H371 . 120.0 no
C35 . C38 . F10 . 113.79(7) yes
C35 . C38 . F12 . 113.87(7) yes
F10 . C38 . F12 . 104.74(7) yes
C35 . C38 . F11 . 113.87(6) yes
F10 . C38 . F11 . 104.74(7) yes
F12 . C38 . F11 . 104.82(7) yes
C35 . C38 . F110 . 113.77(7) yes
C35 . C38 . F111 . 113.85(6) yes
F110 . C38 . F111 . 104.75(7) yes
C35 . C38 . F112 . 113.89(6) yes
F110 . C38 . F112 . 104.76(7) yes
F111 . C38 . F112 . 104.80(7) yes
Cl3 . C39 . Cl4 . 112.9(9) yes
Cl3 . C39 . H391 . 108.2 no
Cl4 . C39 . H391 . 108.3 no
Cl3 . C39 . H392 . 109.0 no
Cl4 . C39 . H392 . 109.0 no
H391 . C39 . H392 . 109.5 no


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
Cl1 Pt1 P1 C1 -175.1(4) . . . . no
Cl1 Pt1 P1 C11 70.5(4) . . . . no
Cl1 Pt1 P1 C18 -53.5(4) . . . . no
P2 Pt1 P1 C1 -0.4(4) . . . . no
P2 Pt1 P1 C11 -114.7(4) . . . . no
P2 Pt1 P1 C18 121.2(4) . . . . no
Cl2 Pt1 P2 C10 -167.8(3) . . . . no
Cl2 Pt1 P2 C25 -48.3(4) . . . . no
Cl2 Pt1 P2 C32 74.0(3) . . . . no
P1 Pt1 P2 C10 4.1(3) . . . . no
P1 Pt1 P2 C25 123.6(4) . . . . no
P1 Pt1 P2 C32 -114.0(3) . . . . no
Pt1 P1 C1 C2 -179.8(8) . . . . no
Pt1 P1 C1 C10 -4.8(9) . . . . no
C11 P1 C1 C2 -62.7(10) . . . . no
C11 P1 C1 C10 112.2(8) . . . . no
C18 P1 C1 C2 50.5(10) . . . . no
C18 P1 C1 C10 -134.5(8) . . . . no
Pt1 P1 C11 C12 90.3(8) . . . . no
Pt1 P1 C11 C16 -82.2(9) . . . . no
C1 P1 C11 C12 -26.7(9) . . . . no
C1 P1 C11 C16 160.8(8) . . . . no
C18 P1 C11 C12 -138.7(8) . . . . no
C18 P1 C11 C16 48.8(9) . . . . no
Pt1 P1 C18 C19 158.3(7) . . . . no
Pt1 P1 C18 C23 -25.7(10) . . . . no
C1 P1 C18 C19 -78.4(9) . . . . no
C1 P1 C18 C23 97.6(9) . . . . no
C11 P1 C18 C19 33.3(10) . . . . no
C11 P1 C18 C23 -150.7(9) . . . . no
Pt1 P2 C10 C1 -8.4(8) . . . . no
Pt1 P2 C10 C9 173.3(7) . . . . no
C25 P2 C10 C1 -134.8(7) . . . . no
C25 P2 C10 C9 46.9(9) . . . . no
C32 P2 C10 C1 114.7(8) . . . . no
C32 P2 C10 C9 -63.6(9) . . . . no
Pt1 P2 C25 C26 -39.6(10) . . . . no
Pt1 P2 C25 C30 140.0(8) . . . . no
C10 P2 C25 C26 81.5(9) . . . . no
C10 P2 C25 C30 -98.9(9) . . . . no
C32 P2 C25 C26 -166.8(8) . . . . no
C32 P2 C25 C30 12.8(10) . . . . no
Pt1 P2 C32 C33 -51.6(9) . . . . no
Pt1 P2 C32 C37 131.1(8) . . . . no
C10 P2 C32 C33 -171.2(8) . . . . no
C10 P2 C32 C37 11.5(10) . . . . no
C25 P2 C32 C33 77.4(9) . . . . no
C25 P2 C32 C37 -99.9(9) . . . . no
P1 C1 C2 C3 174.0(8) . . . . no
C10 C1 C2 C3 -0.8(15) . . . . no
P1 C1 C10 P2 8.6(10) . . . . no
P1 C1 C10 C9 -173.0(8) . . . . no
C2 C1 C10 P2 -176.2(8) . . . . no
C2 C1 C10 C9 2.2(14) . . . . no
C1 C2 C3 C4 -179.7(10) . . . . no
C1 C2 C3 C8 -0.5(15) . . . . no
C2 C3 C4 C5 179.9(10) . . . . no
C8 C3 C4 C5 0.7(16) . . . . no
C2 C3 C8 C7 -179.6(10) . . . . no
C2 C3 C8 C9 0.5(15) . . . . no
C4 C3 C8 C7 -0.4(16) . . . . no
C4 C3 C8 C9 179.7(10) . . . . no
C3 C4 C5 C6 0.3(17) . . . . no
C4 C5 C6 C7 -1.5(19) . . . . no
C5 C6 C7 C8 1.8(19) . . . . no
C6 C7 C8 C3 -0.8(17) . . . . no
C6 C7 C8 C9 179.0(11) . . . . no
C3 C8 C9 C10 0.9(15) . . . . no
C7 C8 C9 C10 -179.0(10) . . . . no
C8 C9 C10 P2 176.1(8) . . . . no
C8 C9 C10 C1 -2.2(15) . . . . no
P1 C11 C12 C13 -172.7(8) . . . . no
C16 C11 C12 C13 0.0(15) . . . . no
P1 C11 C16 C15 171.4(8) . . . . no
C12 C11 C16 C15 -1.1(16) . . . . no
C11 C12 C13 C14 1.3(16) . . . . no
C12 C13 C14 C15 -1.5(16) . . . . no
C12 C13 C14 C17 176.2(10) . . . . no
C13 C14 C15 C16 0.4(16) . . . . no
C17 C14 C15 C16 -177.3(10) . . . . no
C13 C14 C17 F1 -178.1(10) . . . . no
C13 C14 C17 F2 62.1(13) . . . . no
C13 C14 C17 F3 -55.7(13) . . . . no
C15 C14 C17 F1 -0.3(14) . . . . no
C15 C14 C17 F2 -120.2(11) . . . . no
C15 C14 C17 F3 122.1(11) . . . . no
C14 C15 C16 C11 0.9(16) . . . . no
P1 C18 C19 C20 174.2(8) . . . . no
C23 C18 C19 C20 -1.8(16) . . . . no
P1 C18 C23 C22 -174.4(9) . . . . no
C19 C18 C23 C22 1.7(16) . . . . no
C18 C19 C20 C21 0.5(16) . . . . no
C19 C20 C21 C22 0.9(17) . . . . no
C19 C20 C21 C24 -178.6(11) . . . . no
C20 C21 C22 C23 -1.1(17) . . . . no
C24 C21 C22 C23 178.4(11) . . . . no
C20 C21 C24 F4 113.4(13) . . . . no
C20 C21 C24 F5 -126.4(12) . . . . no
C20 C21 C24 F6 -6.0(17) . . . . no
C22 C21 C24 F4 -66.1(15) . . . . no
C22 C21 C24 F5 54.2(15) . . . . no
C22 C21 C24 F6 174.5(10) . . . . no
C21 C22 C23 C18 -0.2(17) . . . . no
P2 C25 C26 C27 178.6(9) . . . . no
C30 C25 C26 C27 -1.1(17) . . . . no
P2 C25 C30 C29 -178.1(8) . . . . no
C26 C25 C30 C29 1.6(16) . . . . no
C25 C26 C27 C28 -1.0(17) . . . . no
C26 C27 C28 C29 2.6(16) . . . . no
C26 C27 C28 C31 -177.0(10) . . . . no
C27 C28 C29 C30 -2.2(15) . . . . no
C31 C28 C29 C30 177.4(10) . . . . no
C27 C28 C31 F7 50.0(14) . . . . no
C27 C28 C31 F8 -69.3(13) . . . . no
C27 C28 C31 F9 170.4(9) . . . . no
C29 C28 C31 F7 -129.6(11) . . . . no
C29 C28 C31 F8 111.1(12) . . . . no
C29 C28 C31 F9 -9.2(15) . . . . no
C28 C29 C30 C25 0.1(16) . . . . no
P2 C32 C33 C34 -178.8(8) . . . . no
C37 C32 C33 C34 -1.4(16) . . . . no
P2 C32 C37 C36 179.1(9) . . . . no
C33 C32 C37 C36 1.8(16) . . . . no
C32 C33 C34 C35 1.1(16) . . . . no
C33 C34 C35 C36 -1.1(16) . . . . no
C33 C34 C35 C38 -178.4(9) . . . . no
C34 C35 C36 C37 1.5(16) . . . . no
C38 C35 C36 C37 178.7(9) . . . . no
C34 C35 C38 F10 62.5(12) . . . . no
C34 C35 C38 F11 -57.4(12) . . . . no
C34 C35 C38 F12 -177.5(10) . . . . no
C36 C35 C38 F10 -114.7(11) . . . . no
C36 C35 C38 F11 125.3(10) . . . . no
C36 C35 C38 F12 5.2(13) . . . . no
C35 C36 C37 C32 -1.8(17) . . . . no



# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_17061
_database_code_depnum_ccdc_archive 'CCDC 2083637'
loop_
_audit_author_name
_audit_author_address
'Chun-Hsing Chen'
;UNC Chapel Hill
United States of America
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2017-05-15
_audit_creation_method           CRYSTALS_ver_14.61_build_00000

_oxford_structure_analysis_title 'mo_17061_0ma in C2/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   18.2822(14)
_cell_length_b                   17.4936(12)
_cell_length_c                   15.4479(18)
_cell_angle_alpha                90
_cell_angle_beta                 124.678(3)
_cell_angle_gamma                90
_cell_volume                     4063.0(7)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C42 H16 F24 P2 
# Dc =      1.70 Fooo =   2056.00 Mu =      2.51 M =   1038.49
# Found Formula = C42 H16 F24 P2 
# Dc =      1.70 FOOO =   2056.00 Mu =      2.51 M =   1038.49

_chemical_formula_sum            'C42 H16 F24 P2'
_chemical_formula_moiety         'C42 H16 F24 P2'
_chemical_compound_source        ?
_chemical_formula_weight         1038.49


_cell_measurement_reflns_used    8382
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30
_cell_measurement_temperature    173

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.300

_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2056
_exptl_absorpt_coefficient_mu    0.251

# Sheldrick geometric approximatio 0.98 0.98 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      173
_diffrn_reflns_number            22482
_reflns_number_total             5994
_diffrn_reflns_av_R_equivalents  0.037
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5994 
# Theoretical number of reflections is about 12055 


_diffrn_reflns_theta_min         1.786
_diffrn_reflns_theta_max         30.189
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        29.585
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -25
_reflns_limit_h_max              21
_reflns_limit_k_min              0
_reflns_limit_k_max              24
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.78
_refine_diff_density_max         0.95


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         5976
_refine_ls_number_restraints     60
_refine_ls_number_parameters     320
_oxford_refine_ls_R_factor_ref   0.0753
_refine_ls_wR_factor_ref         0.1764
_refine_ls_goodness_of_fit_ref   0.9940
_refine_ls_shift/su_max          0.0335550
_refine_ls_shift/su_mean         0.0005368


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5978
_refine_ls_R_factor_all          0.0754
_refine_ls_wR_factor_all         0.1765

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4958
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_gt          0.1648

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² + 8.68P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
P1 P 0.32389(4) 0.33901(3) 0.51728(4) 0.0286 1.0000 Uani . . . . . .
F1 F 0.46516(13) 0.19073(14) 0.32190(19) 0.0740 1.0000 Uani . U . . . .
F2 F 0.3671(2) 0.11461(12) 0.2935(3) 0.1114 1.0000 Uani . U . . . .
F3 F 0.3574(2) 0.17454(19) 0.16726(18) 0.1186 1.0000 Uani . . . . . .
F4 F 0.06395(12) 0.33560(13) 0.06516(17) 0.0732 1.0000 Uani . . . . . .
F5 F 0.15241(16) 0.38831(17) 0.03363(15) 0.0863 1.0000 Uani . . . . . .
F6 F 0.11969(14) 0.44436(11) 0.12939(15) 0.0637 1.0000 Uani . . . . . .
F7 F 0.67906(12) 0.37495(12) 0.76125(19) 0.0723 1.0000 Uani . . . . . .
F8 F 0.69977(12) 0.48802(15) 0.82073(15) 0.0728 1.0000 Uani . . . . . .
F9 F 0.69514(12) 0.46831(13) 0.68282(14) 0.0622 1.0000 Uani . . . . . .
F10 F 0.4298(2) 0.66662(13) 0.6492(2) 0.1129 0.850(5) Uani D U P 1 2 .
F11 F 0.4332(2) 0.67026(12) 0.5166(3) 0.0949 0.850(5) Uani D U P 1 2 .
F12 F 0.31649(19) 0.63460(12) 0.5012(3) 0.1022 0.850(5) Uani D U P 1 2 .
F101 F 0.4701(4) 0.6804(3) 0.6127(8) 0.067(3) 0.150(5) Uiso D . P 1 1 .
F111 F 0.3603(7) 0.6483(3) 0.4631(5) 0.067(3) 0.150(5) Uiso D . P 1 1 .
F121 F 0.3535(7) 0.6429(2) 0.5915(8) 0.067(3) 0.150(5) Uiso D . P 1 1 .
C1 C 0.4659(2) -0.00436(14) 0.6971(2) 0.0463 1.0000 Uani . . . . . .
C2 C 0.43067(19) 0.06390(14) 0.6434(2) 0.0399 1.0000 Uani . . . . . .
C3 C 0.46449(16) 0.13352(12) 0.69638(18) 0.0312 1.0000 Uani . . . . . .
C4 C 0.42557(16) 0.20346(13) 0.64164(17) 0.0319 1.0000 Uani . . . . . .
C5 C 0.38938(15) 0.26063(13) 0.59259(17) 0.0330 1.0000 Uani . . . . . .
C6 C 0.30493(14) 0.31576(12) 0.38985(16) 0.0275 1.0000 Uani . . . . . .
C7 C 0.35143(14) 0.25988(13) 0.37622(18) 0.0317 1.0000 Uani . . . . . .
C8 C 0.32938(15) 0.24325(13) 0.27589(18) 0.0334 1.0000 Uani . . . . . .
C9 C 0.26160(15) 0.28189(14) 0.18874(18) 0.0348 1.0000 Uani . . . . . .
C10 C 0.21514(14) 0.33795(13) 0.20235(17) 0.0318 1.0000 Uani . . . . . .
C11 C 0.23594(14) 0.35460(13) 0.30180(17) 0.0303 1.0000 Uani . . . . . .
C12 C 0.37911(19) 0.18062(17) 0.2640(2) 0.0459 1.0000 Uani . . . . . .
C13 C 0.13816(18) 0.37709(18) 0.10755(19) 0.0446 1.0000 Uani . . . . . .
C14 C 0.40893(14) 0.41404(12) 0.56718(15) 0.0270 1.0000 Uani . . . . . .
C15 C 0.50035(14) 0.40025(12) 0.62869(17) 0.0292 1.0000 Uani . . . . . .
C16 C 0.55945(15) 0.46098(14) 0.66639(17) 0.0325 1.0000 Uani . . . . . .
C17 C 0.52956(17) 0.53585(14) 0.64400(18) 0.0364 1.0000 Uani . . . . . .
C18 C 0.43806(15) 0.54910(12) 0.58296(16) 0.0352 1.0000 Uani D . . . . .
C19 C 0.37859(15) 0.48914(13) 0.54576(17) 0.0307 1.0000 Uani . . . . . .
C20 C 0.65810(17) 0.44684(17) 0.7319(2) 0.0415 1.0000 Uani . . . . . .
C21 C 0.40497(12) 0.62998(8) 0.56271(14) 0.0496 1.0000 Uani D . . . . .
H11 H 0.4435 -0.0519 0.6620 0.0563 1.0000 Uiso . . . . . .
H21 H 0.3840 0.0629 0.5700 0.0477 1.0000 Uiso . . . . . .
H71 H 0.3986 0.2325 0.4363 0.0381 1.0000 Uiso . . . . . .
H91 H 0.2471 0.2701 0.1206 0.0416 1.0000 Uiso . . . . . .
H111 H 0.2033 0.3923 0.3109 0.0361 1.0000 Uiso . . . . . .
H151 H 0.5224 0.3491 0.6456 0.0339 1.0000 Uiso . . . . . .
H171 H 0.5705 0.5775 0.6700 0.0440 1.0000 Uiso . . . . . .
H191 H 0.3162 0.4990 0.5059 0.0366 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.07689(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 . C5 . 1.756(2) yes
P1 . C6 . 1.840(2) yes
P1 . C14 . 1.836(2) yes
F1 . C12 . 1.306(3) yes
F2 . C12 . 1.305(4) yes
F3 . C12 . 1.313(4) yes
F4 . C13 . 1.336(4) yes
F5 . C13 . 1.322(3) yes
F6 . C13 . 1.320(4) yes
F7 . C20 . 1.318(3) yes
F8 . C20 . 1.340(3) yes
F9 . C20 . 1.326(3) yes
F10 . C21 . 1.309(3) yes
F11 . C21 . 1.300(3) yes
F12 . C21 . 1.333(3) yes
F101 . C21 . 1.322(7) yes
F111 . C21 . 1.306(7) yes
F121 . C21 . 1.268(7) yes
C1 . C1 6_656 1.380(6) yes
C1 . C2 . 1.386(4) yes
C1 . H11 . 0.949 no
C2 . C3 . 1.400(3) yes
C2 . H21 . 0.956 no
C3 . C3 6_656 1.408(5) yes
C3 . C4 . 1.426(3) yes
C4 . C5 . 1.201(3) yes
C6 . C7 . 1.388(3) yes
C6 . C11 . 1.397(3) yes
C7 . C8 . 1.392(3) yes
C7 . H71 . 0.961 no
C8 . C9 . 1.381(3) yes
C8 . C12 . 1.500(3) yes
C9 . C10 . 1.390(3) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.387(3) yes
C10 . C13 . 1.500(3) yes
C11 . H111 . 0.952 no
C14 . C15 . 1.395(3) yes
C14 . C19 . 1.391(3) yes
C15 . C16 . 1.386(3) yes
C15 . H151 . 0.954 no
C16 . C17 . 1.385(3) yes
C16 . C20 . 1.504(3) yes
C17 . C18 . 1.395(3) yes
C17 . H171 . 0.954 no
C18 . C19 . 1.379(3) yes
C18 . C21 . 1.500(2) yes
C19 . H191 . 0.955 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 . P1 . C6 . 100.30(10) yes
C5 . P1 . C14 . 100.65(10) yes
C6 . P1 . C14 . 101.91(9) yes
C1 6_656 C1 . C2 . 120.50(16) yes
C1 6_656 C1 . H11 . 118.8 no
C2 . C1 . H11 . 120.7 no
C1 . C2 . C3 . 120.0(2) yes
C1 . C2 . H21 . 119.4 no
C3 . C2 . H21 . 120.6 no
C3 6_656 C3 . C2 . 119.51(15) yes
C3 6_656 C3 . C4 . 120.84(12) yes
C2 . C3 . C4 . 119.6(2) yes
C3 . C4 . C5 . 177.1(2) yes
P1 . C5 . C4 . 172.7(2) yes
P1 . C6 . C7 . 124.01(16) yes
P1 . C6 . C11 . 116.78(16) yes
C7 . C6 . C11 . 119.11(19) yes
C6 . C7 . C8 . 120.1(2) yes
C6 . C7 . H71 . 119.7 no
C8 . C7 . H71 . 120.2 no
C7 . C8 . C9 . 120.9(2) yes
C7 . C8 . C12 . 118.5(2) yes
C9 . C8 . C12 . 120.5(2) yes
C8 . C9 . C10 . 119.0(2) yes
C8 . C9 . H91 . 120.2 no
C10 . C9 . H91 . 120.8 no
C9 . C10 . C11 . 120.6(2) yes
C9 . C10 . C13 . 119.3(2) yes
C11 . C10 . C13 . 120.0(2) yes
C6 . C11 . C10 . 120.2(2) yes
C6 . C11 . H111 . 119.2 no
C10 . C11 . H111 . 120.6 no
C8 . C12 . F3 . 112.7(2) yes
C8 . C12 . F1 . 113.3(2) yes
F3 . C12 . F1 . 104.9(3) yes
C8 . C12 . F2 . 111.7(2) yes
F3 . C12 . F2 . 108.9(3) yes
F1 . C12 . F2 . 104.9(3) yes
C10 . C13 . F4 . 110.9(2) yes
C10 . C13 . F5 . 112.0(2) yes
F4 . C13 . F5 . 107.5(2) yes
C10 . C13 . F6 . 113.1(2) yes
F4 . C13 . F6 . 105.9(2) yes
F5 . C13 . F6 . 107.1(3) yes
P1 . C14 . C15 . 124.21(16) yes
P1 . C14 . C19 . 116.59(16) yes
C15 . C14 . C19 . 119.1(2) yes
C14 . C15 . C16 . 119.9(2) yes
C14 . C15 . H151 . 120.3 no
C16 . C15 . H151 . 119.7 no
C15 . C16 . C17 . 121.2(2) yes
C15 . C16 . C20 . 120.4(2) yes
C17 . C16 . C20 . 118.4(2) yes
C16 . C17 . C18 . 118.5(2) yes
C16 . C17 . H171 . 120.9 no
C18 . C17 . H171 . 120.6 no
C17 . C18 . C19 . 120.9(2) yes
C17 . C18 . C21 . 118.94(16) yes
C19 . C18 . C21 . 120.12(17) yes
C14 . C19 . C18 . 120.4(2) yes
C14 . C19 . H191 . 119.5 no
C18 . C19 . H191 . 120.1 no
C16 . C20 . F8 . 111.5(2) yes
C16 . C20 . F9 . 112.1(2) yes
F8 . C20 . F9 . 104.8(2) yes
C16 . C20 . F7 . 113.0(2) yes
F8 . C20 . F7 . 106.0(2) yes
F9 . C20 . F7 . 108.9(2) yes
C18 . C21 . F101 . 112.68(7) yes
C18 . C21 . F111 . 112.64(7) yes
F101 . C21 . F111 . 106.04(7) yes
C18 . C21 . F121 . 112.74(7) yes
F101 . C21 . F121 . 106.11(7) yes
F111 . C21 . F121 . 106.06(7) yes
C18 . C21 . F12 . 112.81(6) yes
C18 . C21 . F10 . 112.62(6) yes
F12 . C21 . F10 . 105.81(7) yes
C18 . C21 . F11 . 112.75(6) yes
F12 . C21 . F11 . 106.06(7) yes
F10 . C21 . F11 . 106.22(7) yes

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
C5 P1 C6 C7 -12.9(3) . . . . no
C5 P1 C6 C11 163.5(2) . . . . no
C14 P1 C6 C7 90.5(2) . . . . no
C14 P1 C6 C11 -93.2(2) . . . . no
C5 P1 C14 C15 13.2(2) . . . . no
C5 P1 C14 C19 -163.36(19) . . . . no
C6 P1 C14 C15 -89.9(2) . . . . no
C6 P1 C14 C19 93.6(2) . . . . no
C1 C2 C3 C4 -177.5(3) . . . . no
P1 C6 C7 C8 176.5(2) . . . . no
C11 C6 C7 C8 0.2(4) . . . . no
P1 C6 C11 C10 -177.4(2) . . . . no
C7 C6 C11 C10 -0.8(4) . . . . no
C6 C7 C8 C9 0.2(4) . . . . no
C6 C7 C8 C12 -177.9(3) . . . . no
C7 C8 C9 C10 -0.1(4) . . . . no
C12 C8 C9 C10 178.0(3) . . . . no
C7 C8 C12 F1 -55.9(4) . . . . no
C7 C8 C12 F2 62.2(4) . . . . no
C7 C8 C12 F3 -174.8(3) . . . . no
C9 C8 C12 F1 125.9(3) . . . . no
C9 C8 C12 F2 -115.9(3) . . . . no
C9 C8 C12 F3 7.0(4) . . . . no
C8 C9 C10 C11 -0.5(4) . . . . no
C8 C9 C10 C13 -176.6(3) . . . . no
C9 C10 C11 C6 0.9(4) . . . . no
C13 C10 C11 C6 177.0(3) . . . . no
C9 C10 C13 F4 83.3(3) . . . . no
C9 C10 C13 F5 -36.9(4) . . . . no
C9 C10 C13 F6 -157.9(3) . . . . no
C11 C10 C13 F4 -92.9(3) . . . . no
C11 C10 C13 F5 147.0(3) . . . . no
C11 C10 C13 F6 25.9(4) . . . . no
P1 C14 C15 C16 -177.25(19) . . . . no
C19 C14 C15 C16 -0.8(4) . . . . no
P1 C14 C19 C18 178.09(19) . . . . no
C15 C14 C19 C18 1.4(4) . . . . no
C14 C15 C16 C17 -0.2(4) . . . . no
C14 C15 C16 C20 -179.4(2) . . . . no
C15 C16 C17 C18 0.5(4) . . . . no
C20 C16 C17 C18 179.8(2) . . . . no
C15 C16 C20 F7 -10.2(4) . . . . no
C15 C16 C20 F8 -129.5(3) . . . . no
C15 C16 C20 F9 113.3(3) . . . . no
C17 C16 C20 F7 170.5(2) . . . . no
C17 C16 C20 F8 51.2(3) . . . . no
C17 C16 C20 F9 -66.0(3) . . . . no
C16 C17 C18 C19 0.1(4) . . . . no
C16 C17 C18 C21 177.0(2) . . . . no
C17 C18 C19 C14 -1.0(4) . . . . no
C21 C18 C19 C14 -177.9(2) . . . . no
C17 C18 C21 F10 -61.9(4) . . . . no
C17 C18 C21 F11 58.3(3) . . . . no
C17 C18 C21 F12 178.4(3) . . . . no
C19 C18 C21 F10 115.1(3) . . . . no
C19 C18 C21 F11 -124.8(3) . . . . no
C19 C18 C21 F12 -4.7(3) . . . . no


####################################################################### 
# 
# 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_17090
_database_code_depnum_ccdc_archive 'CCDC 2083642'
loop_
_audit_author_name
_audit_author_address
'Chun-Hsing Chen'
;UNC Chapel Hill
United States of America
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2017-08-15
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'mo_17090_0m in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   12.3782(10)
_cell_length_b                   21.2832(16)
_cell_length_c                   17.4143(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.947(4)
_cell_angle_gamma                90
_cell_volume                     4587.1(6)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C42 H16 Cl2 F24 P2 Pt1 
# Dc =      1.89 Fooo =   2504.00 Mu =     33.75 M =   1304.48
# Found Formula = C42 H16 Cl2 F24 P2 Pt1 
# Dc =      1.89 FOOO =   2504.00 Mu =     33.75 M =   1304.48

_chemical_formula_sum            'C42 H16 Cl2 F24 P2 Pt1'
_chemical_formula_moiety         'C42 H16 Cl2 F24 P2 Pt1'
_chemical_compound_source        ?
_chemical_formula_weight         1304.48


_cell_measurement_reflns_used    9260
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30
_cell_measurement_temperature    173

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.300

_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2504
_exptl_absorpt_coefficient_mu    3.375

# Sheldrick geometric approximatio 0.71 0.71 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.71
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      173
_diffrn_reflns_number            97743
_reflns_number_total             13502
_diffrn_reflns_av_R_equivalents  0.040
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 13502 
# Theoretical number of reflections is about 27083 


_diffrn_reflns_theta_min         1.511
_diffrn_reflns_theta_max         30.132
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        30.132
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              30
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.85
_refine_diff_density_max         1.11


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         13460
_refine_ls_number_restraints     177
_refine_ls_number_parameters     705
_oxford_refine_ls_R_factor_ref   0.0339
_refine_ls_wR_factor_ref         0.0723
_refine_ls_goodness_of_fit_ref   1.0357
_refine_ls_shift/su_max          0.0325063
_refine_ls_shift/su_mean         0.0011056


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        13460
_refine_ls_R_factor_all          0.0339
_refine_ls_wR_factor_all         0.0723

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                12096
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_gt          0.0694

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² +11.51P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.424004(8) 0.696963(5) 0.605626(6) 0.0194 1.0000 Uani . . . . . .
Cl1 Cl 0.58166(6) 0.66502(4) 0.54592(5) 0.0318 1.0000 Uani . . . . . .
Cl2 Cl 0.38110(6) 0.75912(4) 0.49901(5) 0.0311 1.0000 Uani . . . . . .
P1 P 0.48459(6) 0.63068(3) 0.69628(4) 0.0205 1.0000 Uani . . . . . .
P2 P 0.26485(6) 0.73181(3) 0.64795(4) 0.0208 1.0000 Uani . . . . . .
F1 F 0.9213(3) 0.7816(2) 0.7720(3) 0.1168 1.0000 Uani . U . . . .
F2 F 0.8858(4) 0.75562(19) 0.6588(3) 0.1109 1.0000 Uani . U . . . .
F3 F 0.7835(3) 0.81725(16) 0.7149(3) 0.1029 1.0000 Uani . . . . . .
F4 F 0.7356(3) 0.5892(3) 0.9595(2) 0.1180 1.0000 Uani . . . . . .
F5 F 0.7809(4) 0.52060(16) 0.8785(3) 0.1201 1.0000 Uani . . . . . .
F6 F 0.8929(3) 0.58901(17) 0.9171(2) 0.0833 1.0000 Uani . . . . . .
F7 F 0.6863(3) 0.36878(14) 0.5896(3) 0.1030 1.0000 Uani . . . . . .
F8 F 0.7711(2) 0.44328(14) 0.6411(2) 0.0692 1.0000 Uani . . . . . .
F9 F 0.7253(3) 0.4502(2) 0.5251(2) 0.1086 1.0000 Uani . . . . . .
F10 F 0.3077(3) 0.35906(16) 0.6508(3) 0.1038 1.0000 Uani . . . . . .
F11 F 0.2533(2) 0.41365(16) 0.55882(16) 0.0656 1.0000 Uani . . . . . .
F12 F 0.2178(2) 0.44167(18) 0.6711(2) 0.0856 1.0000 Uani . U . . . .
F13 F -0.0413(6) 0.5666(4) 0.6949(3) 0.0991 0.608(9) Uani D . P 2 2 .
F14 F -0.0270(6) 0.5121(2) 0.5978(5) 0.1057 0.608(9) Uani D . P 2 2 .
F15 F -0.1540(4) 0.5735(3) 0.6051(4) 0.0914 0.608(9) Uani D U P 2 2 .
F16 F -0.0367(11) 0.6703(4) 0.3575(4) 0.0984 0.345(6) Uani D U P 2 4 .
F17 F 0.0971(5) 0.7278(7) 0.3604(4) 0.0956 0.345(6) Uani D U P 2 4 .
F18 F -0.0458(10) 0.7601(5) 0.4005(3) 0.1182 0.345(6) Uani D U P 2 4 .
F19 F -0.0173(3) 0.9555(2) 0.6970(2) 0.1088 1.0000 Uani . U . . . .
F20 F -0.0562(2) 0.89309(13) 0.6098(2) 0.0793 1.0000 Uani . . . . . .
F21 F 0.0100(3) 0.97992(17) 0.5835(3) 0.1025 1.0000 Uani . . . . . .
F22 F 0.4501(4) 0.9758(2) 0.5799(3) 0.1255 1.0000 Uani . . . . . .
F23 F 0.3947(3) 1.01804(14) 0.6802(2) 0.0843 1.0000 Uani . . . . . .
F24 F 0.4973(3) 0.93991(16) 0.6878(3) 0.1120 1.0000 Uani . U . . . .
F113 F 0.0205(8) 0.5249(4) 0.6534(7) 0.1040 0.392(9) Uani D . P 2 1 .
F114 F -0.0768(9) 0.5238(4) 0.5550(4) 0.0892 0.392(9) Uani D . P 2 1 .
F115 F -0.1227(9) 0.5735(4) 0.6514(7) 0.0975 0.392(9) Uani D U P 2 1 .
F116 F -0.0881(4) 0.7096(4) 0.3845(3) 0.0961 0.655(6) Uani D U P 2 3 .
F117 F 0.0605(6) 0.6803(4) 0.3448(3) 0.1230 0.655(6) Uani D U P 2 3 .
F118 F 0.0431(6) 0.7711(3) 0.3884(3) 0.0935 0.655(6) Uani D U P 2 3 .
C1 C 0.4094(2) 0.61981(14) 0.77937(18) 0.0248 1.0000 Uani . . . . . .
C2 C 0.3580(2) 0.61848(14) 0.83731(18) 0.0248 1.0000 Uani . . . . . .
C3 C 0.2832(2) 0.62914(14) 0.89767(18) 0.0252 1.0000 Uani . . . . . .
C4 C 0.2838(3) 0.59855(17) 0.9676(2) 0.0333 1.0000 Uani . . . . . .
C5 C 0.2090(3) 0.61437(19) 1.0226(2) 0.0409 1.0000 Uani . . . . . .
C6 C 0.1334(3) 0.6605(2) 1.0079(2) 0.0432 1.0000 Uani . . . . . .
C7 C 0.1302(3) 0.69176(18) 0.9380(2) 0.0371 1.0000 Uani . . . . . .
C8 C 0.2046(2) 0.67622(15) 0.88213(18) 0.0255 1.0000 Uani . . . . . .
C9 C 0.2081(2) 0.70371(14) 0.80755(19) 0.0265 1.0000 Uani . . . . . .
C10 C 0.2277(2) 0.71775(15) 0.74227(19) 0.0262 1.0000 Uani . . . . . .
C11 C 0.6170(2) 0.64803(13) 0.73806(17) 0.0219 1.0000 Uani . . . . . .
C12 C 0.6774(3) 0.69972(14) 0.71636(19) 0.0271 1.0000 Uani . . . . . .
C13 C 0.7758(3) 0.71188(17) 0.7529(2) 0.0335 1.0000 Uani . . . . . .
C14 C 0.8144(3) 0.67343(17) 0.8112(2) 0.0349 1.0000 Uani . . . . . .
C15 C 0.7537(3) 0.62212(16) 0.8329(2) 0.0315 1.0000 Uani . . . . . .
C16 C 0.6556(3) 0.60915(14) 0.79677(18) 0.0267 1.0000 Uani . . . . . .
C17 C 0.8415(4) 0.7667(2) 0.7262(3) 0.0561 1.0000 Uani . U . . . .
C18 C 0.7916(4) 0.5799(2) 0.8972(3) 0.0531 1.0000 Uani . . . . . .
C19 C 0.4914(2) 0.55060(13) 0.66003(17) 0.0232 1.0000 Uani . . . . . .
C20 C 0.5875(2) 0.52292(15) 0.6380(2) 0.0285 1.0000 Uani . . . . . .
C21 C 0.5871(3) 0.46056(16) 0.6141(2) 0.0322 1.0000 Uani . . . . . .
C22 C 0.4924(3) 0.42572(16) 0.6112(2) 0.0333 1.0000 Uani . . . . . .
C23 C 0.3970(3) 0.45433(16) 0.63189(19) 0.0294 1.0000 Uani . . . . . .
C24 C 0.3954(3) 0.51623(15) 0.65657(19) 0.0279 1.0000 Uani . . . . . .
C25 C 0.6918(3) 0.43067(19) 0.5912(3) 0.0502 1.0000 Uani . . . . . .
C26 C 0.2936(3) 0.4171(2) 0.6285(2) 0.0413 1.0000 Uani . U . . . .
C27 C 0.1537(2) 0.69665(13) 0.59314(18) 0.0233 1.0000 Uani . . . . . .
C28 C 0.0981(3) 0.64603(16) 0.6242(2) 0.0340 1.0000 Uani . . . . . .
C29 C 0.0166(3) 0.61753(16) 0.5821(2) 0.0445 1.0000 Uani D . . . . .
C30 C -0.0106(3) 0.63776(19) 0.5088(2) 0.0442 1.0000 Uani . . . . . .
C31 C 0.0445(2) 0.68804(16) 0.47840(19) 0.0349 1.0000 Uani D . . . . .
C32 C 0.1263(2) 0.71781(15) 0.5196(2) 0.0288 1.0000 Uani . . . . . .
C33 C -0.0507(3) 0.56757(16) 0.6193(2) 0.0564 0.608(9) Uani D U P 2 2 .
C34 C 0.0152(2) 0.71172(14) 0.39987(13) 0.0569 1.0000 Uani D . . . . .
C35 C 0.2460(2) 0.81645(13) 0.64181(18) 0.0234 1.0000 Uani . . . . . .
C36 C 0.1423(2) 0.84140(14) 0.63814(18) 0.0255 1.0000 Uani . . . . . .
C37 C 0.1287(3) 0.90610(14) 0.63793(18) 0.0277 1.0000 Uani . . . . . .
C38 C 0.2173(3) 0.94599(15) 0.6423(2) 0.0326 1.0000 Uani . . . . . .
C39 C 0.3195(3) 0.92064(15) 0.6468(2) 0.0333 1.0000 Uani . . . . . .
C40 C 0.3349(3) 0.85614(15) 0.64621(19) 0.0290 1.0000 Uani . . . . . .
C41 C 0.0169(3) 0.93329(17) 0.6323(2) 0.0372 1.0000 Uani . U . . . .
C42 C 0.4162(4) 0.9638(2) 0.6488(3) 0.0559 1.0000 Uani . U . . . .
C133 C -0.0400(4) 0.5607(2) 0.6105(3) 0.0718 0.392(9) Uani D U P 2 1 .
H41 H 0.3357 0.5666 0.9780 0.0410 1.0000 Uiso R . . . . .
H51 H 0.2108 0.5938 1.0710 0.0495 1.0000 Uiso R . . . . .
H61 H 0.0822 0.6709 1.0459 0.0517 1.0000 Uiso R . . . . .
H71 H 0.0777 0.7235 0.9283 0.0459 1.0000 Uiso R . . . . .
H121 H 0.6515 0.7266 0.6766 0.0332 1.0000 Uiso R . . . . .
H141 H 0.8815 0.6820 0.8363 0.0412 1.0000 Uiso R . . . . .
H161 H 0.6146 0.5739 0.8126 0.0334 1.0000 Uiso R . . . . .
H201 H 0.6526 0.5465 0.6389 0.0351 1.0000 Uiso R . . . . .
H221 H 0.4935 0.3830 0.5953 0.0411 1.0000 Uiso R . . . . .
H241 H 0.3295 0.5353 0.6713 0.0340 1.0000 Uiso R . . . . .
H281 H 0.1162 0.6313 0.6743 0.0417 1.0000 Uiso R . . . . .
H301 H -0.0659 0.6171 0.4800 0.0548 1.0000 Uiso R . . . . .
H321 H 0.1635 0.7523 0.4975 0.0331 1.0000 Uiso R . . . . .
H361 H 0.0813 0.8143 0.6359 0.0308 1.0000 Uiso R . . . . .
H381 H 0.2075 0.9903 0.6413 0.0396 1.0000 Uiso R . . . . .
H401 H 0.4058 0.8391 0.6485 0.0350 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.050576(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . Cl1 . 2.3279(8) yes
Pt1 . Cl2 . 2.3338(8) yes
Pt1 . P1 . 2.2374(8) yes
Pt1 . P2 . 2.2411(8) yes
P1 . C1 . 1.749(3) yes
P1 . C11 . 1.820(3) yes
P1 . C19 . 1.820(3) yes
P2 . C10 . 1.739(3) yes
P2 . C27 . 1.822(3) yes
P2 . C35 . 1.819(3) yes
F1 . C17 . 1.299(6) yes
F2 . C17 . 1.324(6) yes
F3 . C17 . 1.306(6) yes
F4 . C18 . 1.312(7) yes
F5 . C18 . 1.310(6) yes
F6 . C18 . 1.310(5) yes
F7 . C25 . 1.319(5) yes
F8 . C25 . 1.327(5) yes
F9 . C25 . 1.299(6) yes
F10 . C26 . 1.305(5) yes
F11 . C26 . 1.307(5) yes
F12 . C26 . 1.314(5) yes
F13 . C33 . 1.320(5) yes
F14 . C33 . 1.274(5) yes
F15 . C33 . 1.305(5) yes
F16 . C34 . 1.311(6) yes
F17 . C34 . 1.281(6) yes
F18 . C34 . 1.276(7) yes
F19 . C41 . 1.300(5) yes
F20 . C41 . 1.301(5) yes
F21 . C41 . 1.308(5) yes
F22 . C42 . 1.302(7) yes
F23 . C42 . 1.307(5) yes
F24 . C42 . 1.307(6) yes
F113 . C133 . 1.296(6) yes
F114 . C133 . 1.321(6) yes
F115 . C133 . 1.285(6) yes
F116 . C34 . 1.302(4) yes
F117 . C34 . 1.304(5) yes
F118 . C34 . 1.326(5) yes
C1 . C2 . 1.202(4) yes
C2 . C3 . 1.430(4) yes
C3 . C4 . 1.381(4) yes
C3 . C8 . 1.420(4) yes
C4 . C5 . 1.385(5) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.377(5) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.388(5) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.390(4) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.426(4) yes
C9 . C10 . 1.204(5) yes
C11 . C12 . 1.386(4) yes
C11 . C16 . 1.394(4) yes
C12 . C13 . 1.388(5) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.383(5) yes
C13 . C17 . 1.501(5) yes
C14 . C15 . 1.382(5) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.386(4) yes
C15 . C18 . 1.503(5) yes
C16 . H161 . 0.950 no
C19 . C20 . 1.387(4) yes
C19 . C24 . 1.396(4) yes
C20 . C21 . 1.391(4) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.387(5) yes
C21 . C25 . 1.504(5) yes
C22 . C23 . 1.381(5) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.386(5) yes
C23 . C26 . 1.506(5) yes
C24 . H241 . 0.950 no
C27 . C28 . 1.393(4) yes
C27 . C32 . 1.395(4) yes
C28 . C29 . 1.378(5) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.384(5) yes
C29 . C133 . 1.486(5) yes
C29 . C30 . 1.384(5) yes
C29 . C33 . 1.504(4) yes
C30 . C31 . 1.380(5) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.385(4) yes
C31 . C34 . 1.497(3) yes
C32 . H321 . 0.950 no
C35 . C36 . 1.390(4) yes
C35 . C40 . 1.389(4) yes
C36 . C37 . 1.387(4) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.388(5) yes
C37 . C41 . 1.501(5) yes
C38 . C39 . 1.376(5) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.386(5) yes
C39 . C42 . 1.508(5) yes
C40 . H401 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Pt1 . Cl2 . 89.52(3) yes
Cl1 . Pt1 . P1 . 81.80(3) yes
Cl2 . Pt1 . P1 . 171.11(3) yes
Cl1 . Pt1 . P2 . 172.55(3) yes
Cl2 . Pt1 . P2 . 83.36(3) yes
P1 . Pt1 . P2 . 105.24(3) yes
Pt1 . P1 . C1 . 119.36(10) yes
Pt1 . P1 . C11 . 116.31(10) yes
C1 . P1 . C11 . 100.63(14) yes
Pt1 . P1 . C19 . 111.26(10) yes
C1 . P1 . C19 . 101.03(14) yes
C11 . P1 . C19 . 106.39(13) yes
Pt1 . P2 . C10 . 120.08(10) yes
Pt1 . P2 . C27 . 110.60(10) yes
C10 . P2 . C27 . 102.43(15) yes
Pt1 . P2 . C35 . 114.89(10) yes
C10 . P2 . C35 . 100.97(15) yes
C27 . P2 . C35 . 106.32(14) yes
P1 . C1 . C2 . 173.7(3) yes
C1 . C2 . C3 . 166.2(3) yes
C2 . C3 . C4 . 125.4(3) yes
C2 . C3 . C8 . 114.9(3) yes
C4 . C3 . C8 . 119.7(3) yes
C3 . C4 . C5 . 120.1(3) yes
C3 . C4 . H41 . 119.9 no
C5 . C4 . H41 . 120.0 no
C4 . C5 . C6 . 120.3(3) yes
C4 . C5 . H51 . 119.7 no
C6 . C5 . H51 . 120.0 no
C5 . C6 . C7 . 121.0(3) yes
C5 . C6 . H61 . 119.7 no
C7 . C6 . H61 . 119.4 no
C6 . C7 . C8 . 119.4(3) yes
C6 . C7 . H71 . 120.4 no
C8 . C7 . H71 . 120.2 no
C3 . C8 . C7 . 119.6(3) yes
C3 . C8 . C9 . 115.6(3) yes
C7 . C8 . C9 . 124.8(3) yes
C8 . C9 . C10 . 166.3(3) yes
P2 . C10 . C9 . 174.4(3) yes
P1 . C11 . C12 . 122.6(2) yes
P1 . C11 . C16 . 117.9(2) yes
C12 . C11 . C16 . 119.4(3) yes
C11 . C12 . C13 . 119.7(3) yes
C11 . C12 . H121 . 120.0 no
C13 . C12 . H121 . 120.3 no
C12 . C13 . C14 . 121.0(3) yes
C12 . C13 . C17 . 118.6(4) yes
C14 . C13 . C17 . 120.3(3) yes
C13 . C14 . C15 . 119.1(3) yes
C13 . C14 . H141 . 120.9 no
C15 . C14 . H141 . 120.0 no
C14 . C15 . C16 . 120.6(3) yes
C14 . C15 . C18 . 120.8(3) yes
C16 . C15 . C18 . 118.6(3) yes
C11 . C16 . C15 . 120.1(3) yes
C11 . C16 . H161 . 120.2 no
C15 . C16 . H161 . 119.7 no
C13 . C17 . F2 . 111.7(4) yes
C13 . C17 . F3 . 112.8(4) yes
F2 . C17 . F3 . 104.4(5) yes
C13 . C17 . F1 . 114.2(4) yes
F2 . C17 . F1 . 105.4(5) yes
F3 . C17 . F1 . 107.6(5) yes
C15 . C18 . F4 . 111.4(4) yes
C15 . C18 . F5 . 111.2(4) yes
F4 . C18 . F5 . 107.2(5) yes
C15 . C18 . F6 . 113.3(4) yes
F4 . C18 . F6 . 105.9(4) yes
F5 . C18 . F6 . 107.5(4) yes
P1 . C19 . C20 . 122.6(2) yes
P1 . C19 . C24 . 117.5(2) yes
C20 . C19 . C24 . 119.9(3) yes
C19 . C20 . C21 . 119.3(3) yes
C19 . C20 . H201 . 120.1 no
C21 . C20 . H201 . 120.6 no
C20 . C21 . C22 . 121.3(3) yes
C20 . C21 . C25 . 118.9(3) yes
C22 . C21 . C25 . 119.7(3) yes
C21 . C22 . C23 . 118.7(3) yes
C21 . C22 . H221 . 120.4 no
C23 . C22 . H221 . 120.9 no
C22 . C23 . C24 . 121.1(3) yes
C22 . C23 . C26 . 119.2(3) yes
C24 . C23 . C26 . 119.7(3) yes
C19 . C24 . C23 . 119.6(3) yes
C19 . C24 . H241 . 119.9 no
C23 . C24 . H241 . 120.4 no
C21 . C25 . F8 . 111.9(3) yes
C21 . C25 . F7 . 112.6(3) yes
F8 . C25 . F7 . 104.7(4) yes
C21 . C25 . F9 . 112.8(4) yes
F8 . C25 . F9 . 105.8(4) yes
F7 . C25 . F9 . 108.5(4) yes
C23 . C26 . F12 . 112.6(3) yes
C23 . C26 . F11 . 112.2(3) yes
F12 . C26 . F11 . 106.3(4) yes
C23 . C26 . F10 . 112.2(4) yes
F12 . C26 . F10 . 107.6(4) yes
F11 . C26 . F10 . 105.6(4) yes
P2 . C27 . C28 . 119.2(2) yes
P2 . C27 . C32 . 121.2(2) yes
C28 . C27 . C32 . 119.5(3) yes
C27 . C28 . C29 . 119.7(3) yes
C27 . C28 . H281 . 120.1 no
C29 . C28 . H281 . 120.1 no
C28 . C29 . C30 . 121.3(3) yes
C28 . C29 . C133 . 121.8(3) yes
C30 . C29 . C133 . 116.8(3) yes
C28 . C29 . C30 . 121.3(3) yes
C28 . C29 . C33 . 119.2(3) yes
C30 . C29 . C33 . 119.3(3) yes
C29 . C30 . C31 . 118.7(3) yes
C29 . C30 . H301 . 120.4 no
C31 . C30 . H301 . 120.8 no
C30 . C31 . C32 . 121.2(3) yes
C30 . C31 . C34 . 119.9(2) yes
C32 . C31 . C34 . 118.9(2) yes
C27 . C32 . C31 . 119.5(3) yes
C27 . C32 . H321 . 120.6 no
C31 . C32 . H321 . 119.9 no
C29 . C33 . F13 . 113.58(7) yes
C29 . C33 . F15 . 113.46(7) yes
F13 . C33 . F15 . 105.10(7) yes
C29 . C33 . F14 . 113.36(7) yes
F13 . C33 . F14 . 105.23(7) yes
F15 . C33 . F14 . 105.26(7) yes
C31 . C34 . F118 . 113.46(7) yes
C31 . C34 . F117 . 113.47(7) yes
F118 . C34 . F117 . 105.20(7) yes
C31 . C34 . F116 . 113.52(7) yes
F118 . C34 . F116 . 105.05(7) yes
F117 . C34 . F116 . 105.28(7) yes
C31 . C34 . F16 . 113.42(7) yes
C31 . C34 . F17 . 113.47(7) yes
F16 . C34 . F17 . 105.14(7) yes
C31 . C34 . F18 . 113.48(7) yes
F16 . C34 . F18 . 105.22(7) yes
F17 . C34 . F18 . 105.26(7) yes
P2 . C35 . C36 . 119.9(2) yes
P2 . C35 . C40 . 119.9(2) yes
C36 . C35 . C40 . 120.1(3) yes
C35 . C36 . C37 . 119.4(3) yes
C35 . C36 . H361 . 120.2 no
C37 . C36 . H361 . 120.3 no
C36 . C37 . C38 . 120.7(3) yes
C36 . C37 . C41 . 119.6(3) yes
C38 . C37 . C41 . 119.6(3) yes
C37 . C38 . C39 . 119.2(3) yes
C37 . C38 . H381 . 120.4 no
C39 . C38 . H381 . 120.4 no
C38 . C39 . C40 . 121.0(3) yes
C38 . C39 . C42 . 119.4(3) yes
C40 . C39 . C42 . 119.6(3) yes
C35 . C40 . C39 . 119.6(3) yes
C35 . C40 . H401 . 120.1 no
C39 . C40 . H401 . 120.4 no
C37 . C41 . F21 . 112.7(3) yes
C37 . C41 . F20 . 113.7(3) yes
F21 . C41 . F20 . 105.4(4) yes
C37 . C41 . F19 . 113.3(3) yes
F21 . C41 . F19 . 105.6(4) yes
F20 . C41 . F19 . 105.4(4) yes
C39 . C42 . F23 . 112.4(4) yes
C39 . C42 . F24 . 112.2(4) yes
F23 . C42 . F24 . 106.5(4) yes
C39 . C42 . F22 . 111.5(4) yes
F23 . C42 . F22 . 106.5(4) yes
F24 . C42 . F22 . 107.3(5) yes
C29 . C133 . F114 . 113.52(7) yes
C29 . C133 . F113 . 113.48(7) yes
F114 . C133 . F113 . 105.15(7) yes
C29 . C133 . F115 . 113.39(7) yes
F114 . C133 . F115 . 105.23(7) yes
F113 . C133 . F115 . 105.22(7) yes

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
Cl1 Pt1 P1 C1 -179.92(13) . . . . no
Cl1 Pt1 P1 C11 59.15(11) . . . . no
Cl1 Pt1 P1 C19 -62.87(9) . . . . no
P2 Pt1 P1 C1 -2.42(12) . . . . no
P2 Pt1 P1 C11 -123.36(11) . . . . no
P2 Pt1 P1 C19 114.63(9) . . . . no
Cl2 Pt1 P2 C10 -170.13(12) . . . . no
Cl2 Pt1 P2 C27 70.97(10) . . . . no
Cl2 Pt1 P2 C35 -49.38(11) . . . . no
P1 Pt1 P2 C10 12.20(13) . . . . no
P1 Pt1 P2 C27 -106.70(10) . . . . no
P1 Pt1 P2 C35 132.95(11) . . . . no
Pt1 P1 C11 C12 0.9(3) . . . . no
Pt1 P1 C11 C16 177.6(2) . . . . no
C1 P1 C11 C12 -129.6(3) . . . . no
C1 P1 C11 C16 47.1(3) . . . . no
C19 P1 C11 C12 125.4(3) . . . . no
C19 P1 C11 C16 -57.9(3) . . . . no
Pt1 P1 C19 C20 101.5(3) . . . . no
Pt1 P1 C19 C24 -80.1(2) . . . . no
C1 P1 C19 C20 -130.8(3) . . . . no
C1 P1 C19 C24 47.7(3) . . . . no
C11 P1 C19 C20 -26.1(3) . . . . no
C11 P1 C19 C24 152.3(2) . . . . no
Pt1 P2 C27 C28 100.1(2) . . . . no
Pt1 P2 C27 C32 -77.3(2) . . . . no
C10 P2 C27 C28 -29.1(3) . . . . no
C10 P2 C27 C32 153.6(2) . . . . no
C35 P2 C27 C28 -134.6(3) . . . . no
C35 P2 C27 C32 48.1(3) . . . . no
Pt1 P2 C35 C36 155.9(2) . . . . no
Pt1 P2 C35 C40 -28.6(3) . . . . no
C10 P2 C35 C36 -73.3(3) . . . . no
C10 P2 C35 C40 102.2(3) . . . . no
C27 P2 C35 C36 33.2(3) . . . . no
C27 P2 C35 C40 -151.3(3) . . . . no
C2 C3 C4 C5 178.0(3) . . . . no
C8 C3 C4 C5 -0.9(5) . . . . no
C2 C3 C8 C7 -177.9(3) . . . . no
C2 C3 C8 C9 3.0(4) . . . . no
C4 C3 C8 C7 1.1(5) . . . . no
C4 C3 C8 C9 -178.0(3) . . . . no
C3 C4 C5 C6 0.2(6) . . . . no
C4 C5 C6 C7 0.3(6) . . . . no
C5 C6 C7 C8 -0.1(6) . . . . no
C6 C7 C8 C3 -0.6(5) . . . . no
C6 C7 C8 C9 178.4(3) . . . . no
P1 C11 C12 C13 177.1(3) . . . . no
C16 C11 C12 C13 0.5(5) . . . . no
P1 C11 C16 C15 -177.0(3) . . . . no
C12 C11 C16 C15 -0.2(5) . . . . no
C11 C12 C13 C14 -0.5(5) . . . . no
C11 C12 C13 C17 177.7(3) . . . . no
C12 C13 C14 C15 0.2(5) . . . . no
C17 C13 C14 C15 -177.9(4) . . . . no
C12 C13 C17 F1 167.8(4) . . . . no
C12 C13 C17 F2 -72.6(5) . . . . no
C12 C13 C17 F3 44.6(6) . . . . no
C14 C13 C17 F1 -14.0(6) . . . . no
C14 C13 C17 F2 105.6(5) . . . . no
C14 C13 C17 F3 -137.3(4) . . . . no
C13 C14 C15 C16 0.1(5) . . . . no
C13 C14 C15 C18 -178.7(4) . . . . no
C14 C15 C16 C11 -0.2(5) . . . . no
C18 C15 C16 C11 178.7(3) . . . . no
C14 C15 C18 F4 105.8(5) . . . . no
C14 C15 C18 F5 -134.5(4) . . . . no
C14 C15 C18 F6 -13.4(6) . . . . no
C16 C15 C18 F4 -73.0(5) . . . . no
C16 C15 C18 F5 46.6(6) . . . . no
C16 C15 C18 F6 167.8(4) . . . . no
P1 C19 C20 C21 177.1(3) . . . . no
C24 C19 C20 C21 -1.3(5) . . . . no
P1 C19 C24 C23 -177.8(2) . . . . no
C20 C19 C24 C23 0.7(5) . . . . no
C19 C20 C21 C22 0.6(5) . . . . no
C19 C20 C21 C25 -179.3(3) . . . . no
C20 C21 C22 C23 0.7(5) . . . . no
C25 C21 C22 C23 -179.5(4) . . . . no
C20 C21 C25 F7 163.1(4) . . . . no
C20 C21 C25 F8 45.6(5) . . . . no
C20 C21 C25 F9 -73.6(5) . . . . no
C22 C21 C25 F7 -16.8(6) . . . . no
C22 C21 C25 F8 -134.3(4) . . . . no
C22 C21 C25 F9 106.6(4) . . . . no
C21 C22 C23 C24 -1.3(5) . . . . no
C21 C22 C23 C26 179.6(3) . . . . no
C22 C23 C24 C19 0.6(5) . . . . no
C26 C23 C24 C19 179.7(3) . . . . no
C22 C23 C26 F10 38.4(5) . . . . no
C22 C23 C26 F11 -80.3(4) . . . . no
C22 C23 C26 F12 159.8(3) . . . . no
C24 C23 C26 F10 -140.7(4) . . . . no
C24 C23 C26 F11 100.5(4) . . . . no
C24 C23 C26 F12 -19.3(5) . . . . no
P2 C27 C28 C29 -177.6(3) . . . . no
C32 C27 C28 C29 -0.2(5) . . . . no
P2 C27 C32 C31 177.1(2) . . . . no
C28 C27 C32 C31 -0.3(4) . . . . no
C27 C28 C29 C30 0.8(5) . . . . no
C27 C28 C29 C33 -173.5(3) . . . . no
C28 C29 C30 C31 -0.9(5) . . . . no
C33 C29 C30 C31 173.3(3) . . . . no
C28 C29 C33 F13 15.5(6) . . . . no
C28 C29 C33 F14 -104.5(5) . . . . no
C28 C29 C33 F15 135.5(5) . . . . no
C30 C29 C33 F13 -158.9(5) . . . . no
C30 C29 C33 F14 81.2(6) . . . . no
C30 C29 C33 F15 -38.9(6) . . . . no
C29 C30 C31 C32 0.5(5) . . . . no
C29 C30 C31 C34 -178.8(3) . . . . no
C30 C31 C32 C27 0.1(5) . . . . no
C34 C31 C32 C27 179.4(3) . . . . no
C30 C31 C34 F116 36.9(6) . . . . no
C30 C31 C34 F117 -83.3(5) . . . . no
C30 C31 C34 F118 156.7(4) . . . . no
C32 C31 C34 F116 -142.4(5) . . . . no
C32 C31 C34 F117 97.4(5) . . . . no
C32 C31 C34 F118 -22.6(5) . . . . no
P2 C35 C36 C37 176.3(2) . . . . no
C40 C35 C36 C37 0.8(5) . . . . no
P2 C35 C40 C39 -175.6(3) . . . . no
C36 C35 C40 C39 -0.1(5) . . . . no
C35 C36 C37 C38 -0.8(5) . . . . no
C35 C36 C37 C41 178.7(3) . . . . no
C36 C37 C38 C39 0.1(5) . . . . no
C41 C37 C38 C39 -179.5(3) . . . . no
C36 C37 C41 F19 104.8(4) . . . . no
C36 C37 C41 F20 -15.6(5) . . . . no
C36 C37 C41 F21 -135.4(4) . . . . no
C38 C37 C41 F19 -75.7(4) . . . . no
C38 C37 C41 F20 164.0(3) . . . . no
C38 C37 C41 F21 44.2(5) . . . . no
C37 C38 C39 C40 0.7(5) . . . . no
C37 C38 C39 C42 177.9(4) . . . . no
C38 C39 C40 C35 -0.7(5) . . . . no
C42 C39 C40 C35 -177.9(3) . . . . no
C38 C39 C42 F22 -90.1(5) . . . . no
C38 C39 C42 F23 29.3(6) . . . . no
C38 C39 C42 F24 149.5(4) . . . . no
C40 C39 C42 F22 87.2(5) . . . . no
C40 C39 C42 F23 -153.4(4) . . . . no
C40 C39 C42 F24 -33.3(6) . . . . no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_17145
_database_code_depnum_ccdc_archive 'CCDC 2083585'
loop_
_audit_author_name
_audit_author_address
'Maren Pink' 'Indiana University'
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H96 Cl20 P4 Pt2'
_chemical_formula_weight         2424.74

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
'x-1/2, y-1/2, -z-1/2'

_cell_length_a                   22.317(3)
_cell_length_b                   21.114(2)
_cell_length_c                   21.952(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10344(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9129
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      30.06

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             4816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.322
_shelx_estimated_absorpt_T_min   0.542
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4889
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_details      
'0.50 degree frames measured for 20 seconds each'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 83.33
_diffrn_reflns_number            192734
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.328
_diffrn_reflns_theta_max         30.215
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15230
_reflns_number_gt                11540
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_cell_refinement       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'APEX II v2014.11-0 (Bruker, 2014)'
_computing_structure_solution    'SHELX (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2016)'
_computing_publication_material  'SHELXTL (Bruker, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+124.6135P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15230
_refine_ls_number_parameters     740
_refine_ls_number_restraints     821
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1403
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.33141(2) 0.26542(2) 0.10844(2) 0.02472(6) Uani 1 1 d . U . . .
Cl1 Cl 0.27167(7) 0.18506(8) 0.06639(9) 0.0375(4) Uani 1 1 d . U . . .
Cl2 Cl 0.27593(9) 0.33989(9) 0.05303(9) 0.0437(4) Uani 1 1 d . U . . .
P1 P 0.38861(7) 0.19080(7) 0.15113(7) 0.0218(3) Uani 1 1 d . U . . .
P2 P 0.61920(8) 0.34369(7) 0.34487(8) 0.0297(3) Uani 1 1 d . U . . .
C1 C 0.4634(3) 0.2154(3) 0.1566(3) 0.0281(12) Uani 1 1 d . U . . .
C2 C 0.5127(3) 0.2336(4) 0.1436(3) 0.0326(13) Uani 1 1 d . U . . .
C3 C 0.5707(8) 0.2432(7) 0.1234(8) 0.030(3) Uani 0.542(10) 1 d . U P A 1
C4 C 0.5859(8) 0.2208(9) 0.0656(7) 0.045(3) Uani 0.542(10) 1 d . U P A 1
H4 H 0.5581 0.1958 0.0434 0.054 Uiso 0.542(10) 1 calc R U P A 1
C5 C 0.6412(8) 0.2347(12) 0.0401(8) 0.061(4) Uani 0.542(10) 1 d . U P A 1
H5 H 0.6508 0.2192 0.0006 0.074 Uiso 0.542(10) 1 calc R U P A 1
C6 C 0.6821(7) 0.2707(10) 0.0712(8) 0.053(3) Uani 0.542(10) 1 d . U P A 1
H6 H 0.7195 0.2810 0.0529 0.063 Uiso 0.542(10) 1 calc R U P A 1
C7 C 0.6688(7) 0.2918(7) 0.1291(7) 0.037(2) Uani 0.542(10) 1 d . U P A 1
H7 H 0.6977 0.3161 0.1507 0.044 Uiso 0.542(10) 1 calc R U P A 1
C8 C 0.6139(9) 0.2785(7) 0.1567(9) 0.028(3) Uani 0.542(10) 1 d . U P A 1
C3E C 0.5691(9) 0.2652(9) 0.1204(10) 0.030(3) Uani 0.458(10) 1 d . U P A 2
C4E C 0.5838(10) 0.2534(11) 0.0588(9) 0.045(3) Uani 0.458(10) 1 d . U P A 2
H4E H 0.5584 0.2285 0.0335 0.054 Uiso 0.458(10) 1 calc R U P A 2
C5E C 0.6375(9) 0.2800(13) 0.0361(10) 0.061(4) Uani 0.458(10) 1 d . U P A 2
H5E H 0.6465 0.2760 -0.0060 0.074 Uiso 0.458(10) 1 calc R U P A 2
C6E C 0.6771(9) 0.3113(12) 0.0734(9) 0.053(3) Uani 0.458(10) 1 d . U P A 2
H6E H 0.7144 0.3261 0.0582 0.063 Uiso 0.458(10) 1 calc R U P A 2
C7E C 0.6614(8) 0.3209(9) 0.1340(9) 0.037(2) Uani 0.458(10) 1 d . U P A 2
H7E H 0.6877 0.3438 0.1599 0.044 Uiso 0.458(10) 1 calc R U P A 2
C8E C 0.6087(10) 0.2979(9) 0.1569(10) 0.028(3) Uani 0.458(10) 1 d . U P A 2
C9 C 0.6008(3) 0.3054(3) 0.2187(3) 0.0335(13) Uani 1 1 d . U . . .
C10 C 0.5997(3) 0.3215(3) 0.2703(3) 0.0309(12) Uani 1 1 d . U . . .
C11 C 0.3715(11) 0.1579(12) 0.2215(10) 0.025(2) Uani 0.533(10) 1 d . U P B 1
C12 C 0.4124(8) 0.1215(7) 0.2523(7) 0.030(2) Uani 0.533(10) 1 d . U P B 1
H12 H 0.4505 0.1143 0.2342 0.036 Uiso 0.533(10) 1 calc R U P B 1
C13 C 0.4003(7) 0.0948(7) 0.3089(7) 0.034(2) Uani 0.533(10) 1 d . U P B 1
C14 C 0.3435(7) 0.1061(7) 0.3338(7) 0.038(2) Uani 0.533(10) 1 d . U P B 1
H14 H 0.3346 0.0889 0.3727 0.046 Uiso 0.533(10) 1 calc R U P B 1
C15 C 0.3004(8) 0.1405(8) 0.3050(8) 0.036(2) Uani 0.533(10) 1 d . U P B 1
C16 C 0.3142(10) 0.1677(13) 0.2476(12) 0.029(2) Uani 0.533(10) 1 d . U P B 1
H16 H 0.2851 0.1923 0.2267 0.035 Uiso 0.533(10) 1 calc R U P B 1
C17 C 0.4452(8) 0.0567(9) 0.3457(8) 0.053(3) Uani 0.533(10) 1 d . U P B 1
H17A H 0.4259 0.0183 0.3612 0.080 Uiso 0.533(10) 1 calc R U P B 1
H17B H 0.4597 0.0822 0.3799 0.080 Uiso 0.533(10) 1 calc R U P B 1
H17C H 0.4791 0.0449 0.3196 0.080 Uiso 0.533(10) 1 calc R U P B 1
C18 C 0.2388(9) 0.1475(12) 0.3304(10) 0.062(4) Uani 0.533(10) 1 d . U P B 1
H18A H 0.2406 0.1454 0.3750 0.093 Uiso 0.533(10) 1 calc R U P B 1
H18B H 0.2133 0.1133 0.3150 0.093 Uiso 0.533(10) 1 calc R U P B 1
H18C H 0.2222 0.1885 0.3180 0.093 Uiso 0.533(10) 1 calc R U P B 1
C11D C 0.3630(12) 0.1668(14) 0.2286(12) 0.025(2) Uani 0.467(10) 1 d . U P B 2
C12D C 0.4016(9) 0.1360(9) 0.2685(8) 0.030(2) Uani 0.467(10) 1 d . U P B 2
H12D H 0.4418 0.1284 0.2560 0.036 Uiso 0.467(10) 1 calc R U P B 2
C13D C 0.3837(8) 0.1160(8) 0.3255(8) 0.034(2) Uani 0.467(10) 1 d . U P B 2
C14D C 0.3245(9) 0.1277(8) 0.3412(9) 0.038(2) Uani 0.467(10) 1 d . U P B 2
H14D H 0.3107 0.1153 0.3803 0.046 Uiso 0.467(10) 1 calc R U P B 2
C15D C 0.2852(9) 0.1567(9) 0.3017(10) 0.036(2) Uani 0.467(10) 1 d . U P B 2
C16D C 0.3038(12) 0.1772(15) 0.2450(14) 0.029(2) Uani 0.467(10) 1 d . U P B 2
H16D H 0.2768 0.1977 0.2180 0.035 Uiso 0.467(10) 1 calc R U P B 2
C17D C 0.4258(9) 0.0833(10) 0.3692(10) 0.053(3) Uani 0.467(10) 1 d . U P B 2
H17D H 0.4066 0.0450 0.3852 0.080 Uiso 0.467(10) 1 calc R U P B 2
H17E H 0.4354 0.1120 0.4030 0.080 Uiso 0.467(10) 1 calc R U P B 2
H17F H 0.4627 0.0717 0.3478 0.080 Uiso 0.467(10) 1 calc R U P B 2
C18D C 0.2196(10) 0.1656(14) 0.3205(12) 0.062(4) Uani 0.467(10) 1 d . U P B 2
H18D H 0.2179 0.1857 0.3608 0.093 Uiso 0.467(10) 1 calc R U P B 2
H18E H 0.1998 0.1242 0.3223 0.093 Uiso 0.467(10) 1 calc R U P B 2
H18F H 0.1992 0.1925 0.2907 0.093 Uiso 0.467(10) 1 calc R U P B 2
C19 C 0.3974(15) 0.1189(12) 0.1075(11) 0.025(2) Uani 0.511(16) 1 d . U P B 1
C20 C 0.3780(13) 0.0611(10) 0.1264(9) 0.029(3) Uani 0.511(16) 1 d . U P B 1
H20 H 0.3579 0.0572 0.1644 0.035 Uiso 0.511(16) 1 calc R U P B 1
C21 C 0.3873(10) 0.0080(8) 0.0904(8) 0.037(3) Uani 0.511(16) 1 d . U P B 1
C22 C 0.4157(10) 0.0154(8) 0.0340(9) 0.039(3) Uani 0.511(16) 1 d . U P B 1
H22 H 0.4212 -0.0208 0.0089 0.047 Uiso 0.511(16) 1 calc R U P B 1
C23 C 0.4363(12) 0.0741(9) 0.0132(9) 0.035(3) Uani 0.511(16) 1 d . U P B 1
C24 C 0.4265(15) 0.1272(13) 0.0526(11) 0.031(3) Uani 0.511(16) 1 d . U P B 1
H24 H 0.4401 0.1681 0.0409 0.037 Uiso 0.511(16) 1 calc R U P B 1
C25 C 0.3661(13) -0.0559(9) 0.1082(11) 0.061(5) Uani 0.511(16) 1 d . U P B 1
H25A H 0.3224 -0.0555 0.1123 0.091 Uiso 0.511(16) 1 calc R U P B 1
H25B H 0.3843 -0.0678 0.1472 0.091 Uiso 0.511(16) 1 calc R U P B 1
H25C H 0.3777 -0.0866 0.0769 0.091 Uiso 0.511(16) 1 calc R U P B 1
C26 C 0.4660(13) 0.0987(11) -0.0603(10) 0.048(3) Uani 0.511(16) 1 d . U P B 1
H26A H 0.4866 0.0629 -0.0796 0.072 Uiso 0.511(16) 1 calc R U P B 1
H26B H 0.4943 0.1336 -0.0545 0.072 Uiso 0.511(16) 1 calc R U P B 1
H26C H 0.4330 0.1127 -0.0865 0.072 Uiso 0.511(16) 1 calc R U P B 1
C19D C 0.3994(16) 0.1251(13) 0.0961(11) 0.025(2) Uani 0.489(16) 1 d . U P B 2
C20D C 0.3748(14) 0.0651(11) 0.1086(9) 0.029(3) Uani 0.489(16) 1 d . U P B 2
H20D H 0.3531 0.0581 0.1452 0.035 Uiso 0.489(16) 1 calc R U P B 2
C21D C 0.3826(10) 0.0158(8) 0.0665(9) 0.037(3) Uani 0.489(16) 1 d . U P B 2
C22D C 0.4117(10) 0.0297(9) 0.0124(9) 0.039(3) Uani 0.489(16) 1 d . U P B 2
H22D H 0.4151 -0.0027 -0.0174 0.047 Uiso 0.489(16) 1 calc R U P B 2
C23D C 0.4359(13) 0.0881(10) -0.0005(10) 0.035(3) Uani 0.489(16) 1 d . U P B 2
C24D C 0.4299(16) 0.1350(13) 0.0412(12) 0.031(3) Uani 0.489(16) 1 d . U P B 2
H24D H 0.4467 0.1754 0.0330 0.037 Uiso 0.489(16) 1 calc R U P B 2
C25D C 0.3565(14) -0.0488(10) 0.0790(11) 0.061(5) Uani 0.489(16) 1 d . U P B 2
H25D H 0.3559 -0.0735 0.0412 0.091 Uiso 0.489(16) 1 calc R U P B 2
H25E H 0.3155 -0.0441 0.0944 0.091 Uiso 0.489(16) 1 calc R U P B 2
H25F H 0.3811 -0.0706 0.1094 0.091 Uiso 0.489(16) 1 calc R U P B 2
C26D C 0.4664(13) 0.0804(11) -0.0464(11) 0.048(3) Uani 0.489(16) 1 d . U P B 2
H26D H 0.4590 0.0380 -0.0630 0.072 Uiso 0.489(16) 1 calc R U P B 2
H26E H 0.5089 0.0846 -0.0359 0.072 Uiso 0.489(16) 1 calc R U P B 2
H26F H 0.4557 0.1124 -0.0769 0.072 Uiso 0.489(16) 1 calc R U P B 2
C27 C 0.6708(8) 0.4104(9) 0.3219(9) 0.033(2) Uani 0.526(9) 1 d . U P C 1
C28 C 0.7250(8) 0.3981(8) 0.2924(9) 0.036(2) Uani 0.526(9) 1 d . U P C 1
H28 H 0.7368 0.3557 0.2844 0.044 Uiso 0.526(9) 1 calc R U P C 1
C29 C 0.7620(8) 0.4483(7) 0.2749(8) 0.043(3) Uani 0.526(9) 1 d . U P C 1
C30 C 0.7445(9) 0.5094(8) 0.2884(8) 0.047(3) Uani 0.526(9) 1 d . U P C 1
H30 H 0.7698 0.5435 0.2765 0.057 Uiso 0.526(9) 1 calc R U P C 1
C31 C 0.6906(9) 0.5233(7) 0.3192(9) 0.044(3) Uani 0.526(9) 1 d . U P C 1
C32 C 0.6541(8) 0.4708(8) 0.3354(9) 0.040(3) Uani 0.526(9) 1 d . U P C 1
H32 H 0.6173 0.4780 0.3561 0.048 Uiso 0.526(9) 1 calc R U P C 1
C33 C 0.8211(9) 0.4353(9) 0.2427(10) 0.063(4) Uani 0.526(9) 1 d . U P C 1
H33A H 0.8260 0.4651 0.2088 0.094 Uiso 0.526(9) 1 calc R U P C 1
H33B H 0.8211 0.3918 0.2270 0.094 Uiso 0.526(9) 1 calc R U P C 1
H33C H 0.8542 0.4405 0.2715 0.094 Uiso 0.526(9) 1 calc R U P C 1
C34 C 0.6726(10) 0.5901(8) 0.3339(12) 0.068(4) Uani 0.526(9) 1 d . U P C 1
H34A H 0.6299 0.5958 0.3251 0.102 Uiso 0.526(9) 1 calc R U P C 1
H34B H 0.6961 0.6195 0.3090 0.102 Uiso 0.526(9) 1 calc R U P C 1
H34C H 0.6801 0.5985 0.3771 0.102 Uiso 0.526(9) 1 calc R U P C 1
C27D C 0.6564(9) 0.4161(10) 0.3334(11) 0.033(2) Uani 0.474(9) 1 d . U P C 2
C28D C 0.7068(9) 0.4133(8) 0.2951(11) 0.036(2) Uani 0.474(9) 1 d . U P C 2
H28D H 0.7204 0.3730 0.2816 0.044 Uiso 0.474(9) 1 calc R U P C 2
C29D C 0.7377(9) 0.4671(8) 0.2761(9) 0.043(3) Uani 0.474(9) 1 d . U P C 2
C30D C 0.7167(11) 0.5228(9) 0.2967(10) 0.047(3) Uani 0.474(9) 1 d . U P C 2
H30D H 0.7377 0.5601 0.2856 0.057 Uiso 0.474(9) 1 calc R U P C 2
C31D C 0.6657(10) 0.5293(8) 0.3337(10) 0.044(3) Uani 0.474(9) 1 d . U P C 2
C32D C 0.6363(9) 0.4758(9) 0.3519(10) 0.040(3) Uani 0.474(9) 1 d . U P C 2
H32D H 0.6020 0.4792 0.3774 0.048 Uiso 0.474(9) 1 calc R U P C 2
C33D C 0.7889(10) 0.4640(10) 0.2348(11) 0.063(4) Uani 0.474(9) 1 d . U P C 2
H33D H 0.7939 0.4204 0.2202 0.094 Uiso 0.474(9) 1 calc R U P C 2
H33E H 0.8252 0.4773 0.2565 0.094 Uiso 0.474(9) 1 calc R U P C 2
H33F H 0.7820 0.4922 0.2000 0.094 Uiso 0.474(9) 1 calc R U P C 2
C34D C 0.6421(11) 0.5944(9) 0.3527(13) 0.068(4) Uani 0.474(9) 1 d . U P C 2
H34D H 0.5998 0.5909 0.3642 0.102 Uiso 0.474(9) 1 calc R U P C 2
H34E H 0.6461 0.6240 0.3186 0.102 Uiso 0.474(9) 1 calc R U P C 2
H34F H 0.6653 0.6100 0.3876 0.102 Uiso 0.474(9) 1 calc R U P C 2
C35 C 0.5586(10) 0.3801(12) 0.3763(12) 0.032(3) Uani 0.498(11) 1 d . U P C 1
C36 C 0.5536(12) 0.3826(11) 0.4386(11) 0.046(4) Uani 0.498(11) 1 d . U P C 1
H36 H 0.5817 0.3607 0.4633 0.055 Uiso 0.498(11) 1 calc R U P C 1
C37 C 0.5088(11) 0.4161(11) 0.4651(11) 0.061(4) Uani 0.498(11) 1 d . U P C 1
C38 C 0.4635(10) 0.4422(10) 0.4288(11) 0.059(3) Uani 0.498(11) 1 d . U P C 1
H38 H 0.4288 0.4599 0.4473 0.071 Uiso 0.498(11) 1 calc R U P C 1
C39 C 0.4694(8) 0.4422(9) 0.3633(10) 0.049(3) Uani 0.498(11) 1 d . U P C 1
C40 C 0.5161(8) 0.4087(9) 0.3386(10) 0.037(3) Uani 0.498(11) 1 d . U P C 1
H40 H 0.5195 0.4049 0.2956 0.044 Uiso 0.498(11) 1 calc R U P C 1
C41 C 0.4985(16) 0.4164(15) 0.5344(12) 0.098(8) Uani 0.498(11) 1 d . U P C 1
H41A H 0.5364 0.4074 0.5553 0.147 Uiso 0.498(11) 1 calc R U P C 1
H41B H 0.4690 0.3839 0.5450 0.147 Uiso 0.498(11) 1 calc R U P C 1
H41C H 0.4837 0.4580 0.5470 0.147 Uiso 0.498(11) 1 calc R U P C 1
C42 C 0.4226(10) 0.4744(11) 0.3226(11) 0.062(4) Uani 0.498(11) 1 d . U P C 1
H42A H 0.4005 0.5060 0.3463 0.094 Uiso 0.498(11) 1 calc R U P C 1
H42B H 0.3946 0.4426 0.3069 0.094 Uiso 0.498(11) 1 calc R U P C 1
H42C H 0.4428 0.4953 0.2884 0.094 Uiso 0.498(11) 1 calc R U P C 1
C35D C 0.5485(10) 0.3691(11) 0.3839(12) 0.032(3) Uani 0.502(11) 1 d . U P C 2
C36D C 0.5440(12) 0.3647(11) 0.4490(11) 0.046(4) Uani 0.502(11) 1 d . U P C 2
H36D H 0.5748 0.3454 0.4724 0.055 Uiso 0.502(11) 1 calc R U P C 2
C37D C 0.4925(11) 0.3901(11) 0.4771(11) 0.061(4) Uani 0.502(11) 1 d . U P C 2
C38D C 0.4481(10) 0.4152(9) 0.4453(10) 0.059(3) Uani 0.502(11) 1 d . U P C 2
H38D H 0.4125 0.4276 0.4658 0.071 Uiso 0.502(11) 1 calc R U P C 2
C39D C 0.4525(8) 0.4239(9) 0.3831(10) 0.049(3) Uani 0.502(11) 1 d . U P C 2
C40D C 0.5019(8) 0.3975(9) 0.3526(10) 0.037(3) Uani 0.502(11) 1 d . U P C 2
H40D H 0.5033 0.3991 0.3094 0.044 Uiso 0.502(11) 1 calc R U P C 2
C41D C 0.4875(16) 0.3815(15) 0.5494(12) 0.098(8) Uani 0.502(11) 1 d . U P C 2
H41D H 0.4626 0.4155 0.5663 0.147 Uiso 0.502(11) 1 calc R U P C 2
H41E H 0.5276 0.3834 0.5675 0.147 Uiso 0.502(11) 1 calc R U P C 2
H41F H 0.4692 0.3404 0.5586 0.147 Uiso 0.502(11) 1 calc R U P C 2
C42D C 0.4021(10) 0.4530(11) 0.3486(11) 0.062(4) Uani 0.502(11) 1 d . U P C 2
H42D H 0.4003 0.4344 0.3077 0.094 Uiso 0.502(11) 1 calc R U P C 2
H42E H 0.4086 0.4987 0.3452 0.094 Uiso 0.502(11) 1 calc R U P C 2
H42F H 0.3644 0.4449 0.3700 0.094 Uiso 0.502(11) 1 calc R U P C 2
Cl3 Cl 0.8373(3) 0.2595(3) 0.2868(3) 0.0734(12) Uani 0.605(8) 1 d D U P D 1
C1S C 0.8492(14) 0.276(3) 0.3638(6) 0.061(3) Uani 0.605(8) 1 d D U P D 1
H1SA H 0.8309 0.3174 0.3738 0.073 Uiso 0.605(8) 1 calc R U P D 1
H1SB H 0.8290 0.2432 0.3887 0.073 Uiso 0.605(8) 1 calc R U P D 1
Cl4 Cl 0.9249(15) 0.278(2) 0.3824(16) 0.078(5) Uani 0.605(8) 1 d D U P D 1
Cl3D Cl 0.8354(5) 0.2921(5) 0.2897(4) 0.0734(12) Uani 0.395(8) 1 d D U P D 2
C1D C 0.845(2) 0.271(4) 0.3661(10) 0.061(3) Uani 0.395(8) 1 d D U P D 2
H1DA H 0.8251 0.3034 0.3920 0.073 Uiso 0.395(8) 1 calc R U P D 2
H1DB H 0.8256 0.2301 0.3737 0.073 Uiso 0.395(8) 1 calc R U P D 2
Cl4D Cl 0.920(2) 0.266(4) 0.387(3) 0.078(5) Uani 0.395(8) 1 d D U P D 2
Cl9 Cl -0.1690(4) 0.3308(9) 0.1274(4) 0.108(3) Uani 0.64(3) 1 d D U P E 1
C4S C -0.1514(9) 0.2824(12) 0.0663(9) 0.090(5) Uani 0.64(3) 1 d D U P E 1
H4SA H -0.1441 0.3091 0.0300 0.108 Uiso 0.64(3) 1 calc R U P E 1
H4SB H -0.1862 0.2548 0.0573 0.108 Uiso 0.64(3) 1 calc R U P E 1
Cl10 Cl -0.0888(7) 0.2353(7) 0.0792(6) 0.125(3) Uani 0.64(3) 1 d D U P E 1
Cl9D Cl -0.0687(9) 0.2365(11) 0.0652(8) 0.100(4) Uani 0.36(3) 1 d D U P E 2
C4D C -0.1446(13) 0.255(3) 0.0682(16) 0.090(5) Uani 0.36(3) 1 d D U P E 2
H4DA H -0.1684 0.2152 0.0710 0.108 Uiso 0.36(3) 1 calc R U P E 2
H4DB H -0.1566 0.2773 0.0307 0.108 Uiso 0.36(3) 1 calc R U P E 2
Cl1D Cl -0.1581(11) 0.3021(16) 0.1317(10) 0.125(3) Uani 0.36(3) 1 d D U P E 2
Cl5 Cl 0.4696(18) 0.8541(8) 0.2796(11) 0.091(5) Uani 0.377(7) 1 d D U P F -3
C2S C 0.508(2) 0.8800(16) 0.222(2) 0.119(8) Uani 0.377(7) 1 d D U P F -3
H2SA H 0.4809 0.8796 0.1867 0.143 Uiso 0.377(7) 1 calc R U P F -3
H2SB H 0.5396 0.8483 0.2143 0.143 Uiso 0.377(7) 1 calc R U P F -3
Cl6 Cl 0.5403(7) 0.9485(7) 0.2233(7) 0.146(5) Uani 0.377(7) 1 d D U P F -3
Cl5F Cl 0.472(6) 0.843(3) 0.271(4) 0.091(5) Uani 0.123(7) 1 d D U P F -4
C2F C 0.438(4) 0.902(4) 0.239(6) 0.119(8) Uani 0.123(7) 1 d D U P F -4
H2FA H 0.4081 0.8840 0.2110 0.143 Uiso 0.123(7) 1 calc R U P F -4
H2FB H 0.4158 0.9239 0.2718 0.143 Uiso 0.123(7) 1 calc R U P F -4
Cl6F Cl 0.474(2) 0.956(2) 0.202(2) 0.146(5) Uani 0.123(7) 1 d D U P F -4
Cl7 Cl 0.8279(5) 0.9743(9) -0.0015(6) 0.213(5) Uani 0.549(6) 1 d D U P G 1
C3S C 0.7565(7) 0.9888(12) -0.0116(9) 0.081(6) Uani 0.549(6) 1 d D U P G 1
H3SA H 0.7400 0.9570 -0.0401 0.097 Uiso 0.549(6) 1 calc R U P G 1
H3SB H 0.7522 1.0309 -0.0309 0.097 Uiso 0.549(6) 1 calc R U P G 1
Cl8 Cl 0.7166(4) 0.9876(8) 0.0519(5) 0.179(4) Uani 0.549(6) 1 d D U P G 1
Cl7D Cl 0.7981(6) 1.0023(11) -0.0057(7) 0.213(5) Uani 0.451(6) 1 d D U P G 2
C3D C 0.7589(14) 0.9450(15) 0.0259(10) 0.148(9) Uani 0.451(6) 1 d D U P G 2
H3DA H 0.7244 0.9348 -0.0008 0.178 Uiso 0.451(6) 1 calc R U P G 2
H3DB H 0.7842 0.9066 0.0287 0.178 Uiso 0.451(6) 1 calc R U P G 2
Cl8D Cl 0.7338(6) 0.9627(9) 0.0941(6) 0.179(4) Uani 0.451(6) 1 d D U P G 2
Cl11 Cl 0.5393(5) 0.6764(6) 0.2150(6) 0.149(4) Uani 0.5 1 d D U P H -1
C5S C 0.496(2) 0.6666(17) 0.274(2) 0.149(4) Uani 0.5 1 d D U P H -1
H5SA H 0.4628 0.6978 0.2710 0.179 Uiso 0.5 1 calc R U P H -1
H5SB H 0.5194 0.6785 0.3109 0.179 Uiso 0.5 1 calc R U P H -1
Cl12 Cl 0.4649(7) 0.5974(6) 0.2887(6) 0.193(6) Uani 0.5 1 d D U P H -1


_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 P1 2.2339(15) . ?
Pt1 P2 2.2354(17) 3_655 ?
Pt1 Cl2 2.3420(16) . ?
Pt1 Cl1 2.3469(16) . ?
P1 C11 1.74(2) . ?
P1 C1 1.753(6) . ?
P1 C19 1.81(3) . ?
P1 C19D 1.85(3) . ?
P1 C11D 1.86(2) . ?
P2 C35 1.70(2) . ?
P2 C10 1.757(7) . ?
P2 C27D 1.76(2) . ?
P2 C35D 1.87(2) . ?
P2 C27 1.888(18) . ?
P2 Pt1 2.2353(17) 3_655 ?
C1 C2 1.199(9) . ?
C2 C3 1.382(18) . ?
C2 C3E 1.51(2) . ?
C3 C4 1.40(2) . ?
C3 C8 1.42(2) . ?
C4 C5 1.39(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.37(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.38(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.40(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.505(19) . ?
C3E C8E 1.38(3) . ?
C3E C4E 1.41(3) . ?
C4E C5E 1.42(3) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.37(3) . ?
C5E H5E 0.9500 . ?
C6E C7E 1.39(3) . ?
C6E H6E 0.9500 . ?
C7E C8E 1.37(3) . ?
C7E H7E 0.9500 . ?
C8E C9 1.38(2) . ?
C9 C10 1.183(10) . ?
C11 C12 1.37(2) . ?
C11 C16 1.42(2) . ?
C12 C13 1.39(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.40(2) . ?
C13 C17 1.52(2) . ?
C14 C15 1.36(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.42(3) . ?
C15 C18 1.49(2) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C11D C16D 1.38(3) . ?
C11D C12D 1.39(3) . ?
C12D C13D 1.38(2) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.39(2) . ?
C13D C17D 1.51(2) . ?
C14D C15D 1.38(2) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.38(3) . ?
C15D C18D 1.53(3) . ?
C16D H16D 0.9500 . ?
C17D H17D 0.9800 . ?
C17D H17E 0.9800 . ?
C17D H17F 0.9800 . ?
C18D H18D 0.9800 . ?
C18D H18E 0.9800 . ?
C18D H18F 0.9800 . ?
C19 C20 1.36(2) . ?
C19 C24 1.38(2) . ?
C20 C21 1.39(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.40(2) . ?
C21 C25 1.48(2) . ?
C22 C23 1.40(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.43(3) . ?
C23 C26 1.82(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C19D C24D 1.40(3) . ?
C19D C20D 1.41(3) . ?
C20D C21D 1.40(2) . ?
C20D H20D 0.9500 . ?
C21D C22D 1.38(2) . ?
C21D C25D 1.51(2) . ?
C22D C23D 1.38(2) . ?
C22D H22D 0.9500 . ?
C23D C26D 1.23(4) . ?
C23D C24D 1.35(3) . ?
C24D H24D 0.9500 . ?
C25D H25D 0.9800 . ?
C25D H25E 0.9800 . ?
C25D H25F 0.9800 . ?
C26D H26D 0.9800 . ?
C26D H26E 0.9800 . ?
C26D H26F 0.9800 . ?
C27 C32 1.36(2) . ?
C27 C28 1.40(2) . ?
C28 C29 1.40(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.38(2) . ?
C29 C33 1.52(2) . ?
C30 C31 1.41(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.42(2) . ?
C31 C34 1.50(2) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C27D C32D 1.40(2) . ?
C27D C28D 1.41(2) . ?
C28D C29D 1.39(2) . ?
C28D H28D 0.9500 . ?
C29D C30D 1.34(3) . ?
C29D C33D 1.46(3) . ?
C30D C31D 1.41(3) . ?
C30D H30D 0.9500 . ?
C31D C32D 1.36(2) . ?
C31D C34D 1.53(3) . ?
C32D H32D 0.9500 . ?
C33D H33D 0.9800 . ?
C33D H33E 0.9800 . ?
C33D H33F 0.9800 . ?
C34D H34D 0.9800 . ?
C34D H34E 0.9800 . ?
C34D H34F 0.9800 . ?
C35 C36 1.37(3) . ?
C35 C40 1.40(3) . ?
C36 C37 1.36(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.40(3) . ?
C37 C41 1.54(3) . ?
C38 C39 1.44(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.37(2) . ?
C39 C42 1.53(3) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C35D C40D 1.38(3) . ?
C35D C36D 1.43(3) . ?
C36D C37D 1.41(3) . ?
C36D H36D 0.9500 . ?
C37D C38D 1.32(3) . ?
C37D C41D 1.60(3) . ?
C38D C39D 1.38(3) . ?
C38D H38D 0.9500 . ?
C39D C40D 1.41(2) . ?
C39D C42D 1.49(3) . ?
C40D H40D 0.9500 . ?
C41D H41D 0.9800 . ?
C41D H41E 0.9800 . ?
C41D H41F 0.9800 . ?
C42D H42D 0.9800 . ?
C42D H42E 0.9800 . ?
C42D H42F 0.9800 . ?
Cl3 C1S 1.745(16) . ?
C1S Cl4 1.739(12) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl3D C1D 1.746(17) . ?
C1D Cl4D 1.739(14) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
Cl9 C4S 1.731(13) . ?
C4S Cl10 1.739(14) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
Cl9D C4D 1.737(17) . ?
C4D Cl1D 1.742(16) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
Cl5 C2S 1.61(2) . ?
C2S Cl6 1.62(3) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
Cl5F C2F 1.62(3) . ?
C2F Cl6F 1.62(3) . ?
C2F H2FA 0.9900 . ?
C2F H2FB 0.9900 . ?
Cl7 C3S 1.636(14) . ?
C3S Cl8 1.654(15) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
Cl7D C3D 1.647(18) . ?
C3D Cl8D 1.642(18) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
Cl11 C5S 1.64(2) . ?
C5S Cl12 1.65(2) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?

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
P1 Pt1 P2 92.71(5) . 3_655 ?
P1 Pt1 Cl2 173.48(7) . . ?
P2 Pt1 Cl2 90.14(6) 3_655 . ?
P1 Pt1 Cl1 88.84(6) . . ?
P2 Pt1 Cl1 174.23(7) 3_655 . ?
Cl2 Pt1 Cl1 88.90(6) . . ?
C11 P1 C1 105.5(9) . . ?
C11 P1 C19 99.2(11) . . ?
C1 P1 C19 100.4(11) . . ?
C1 P1 C19D 98.1(11) . . ?
C1 P1 C11D 108.1(10) . . ?
C19D P1 C11D 115.5(11) . . ?
C11 P1 Pt1 122.0(7) . . ?
C1 P1 Pt1 111.4(2) . . ?
C19 P1 Pt1 115.6(10) . . ?
C19D P1 Pt1 109.2(10) . . ?
C11D P1 Pt1 113.5(7) . . ?
C35 P2 C10 107.5(10) . . ?
C10 P2 C27D 102.4(8) . . ?
C10 P2 C35D 107.1(9) . . ?
C27D P2 C35D 102.3(9) . . ?
C35 P2 C27 104.8(9) . . ?
C10 P2 C27 95.8(7) . . ?
C35 P2 Pt1 122.7(8) . 3_655 ?
C10 P2 Pt1 110.6(2) . 3_655 ?
C27D P2 Pt1 118.4(8) . 3_655 ?
C35D P2 Pt1 114.7(7) . 3_655 ?
C27 P2 Pt1 112.0(6) . 3_655 ?
C2 C1 P1 162.2(6) . . ?
C1 C2 C3 168.8(10) . . ?
C1 C2 C3E 169.9(11) . . ?
C2 C3 C4 118.1(14) . . ?
C2 C3 C8 123.1(14) . . ?
C4 C3 C8 118.6(15) . . ?
C5 C4 C3 120.9(16) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.6(16) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.7(15) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 121.6(15) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C3 118.6(15) . . ?
C7 C8 C9 119.1(14) . . ?
C3 C8 C9 122.2(14) . . ?
C8E C3E C4E 119.6(18) . . ?
C8E C3E C2 124.0(17) . . ?
C4E C3E C2 116.0(16) . . ?
C3E C4E C5E 117.6(19) . . ?
C3E C4E H4E 121.2 . . ?
C5E C4E H4E 121.2 . . ?
C6E C5E C4E 121.8(18) . . ?
C6E C5E H5E 119.1 . . ?
C4E C5E H5E 119.1 . . ?
C5E C6E C7E 118.5(18) . . ?
C5E C6E H6E 120.7 . . ?
C7E C6E H6E 120.7 . . ?
C8E C7E C6E 121.2(19) . . ?
C8E C7E H7E 119.4 . . ?
C6E C7E H7E 119.4 . . ?
C7E C8E C9 115.6(18) . . ?
C7E C8E C3E 121.1(19) . . ?
C9 C8E C3E 123.2(18) . . ?
C10 C9 C8E 168.3(11) . . ?
C10 C9 C8 168.4(10) . . ?
C9 C10 P2 164.5(6) . . ?
C12 C11 C16 119.0(18) . . ?
C12 C11 P1 121.0(14) . . ?
C16 C11 P1 120.0(17) . . ?
C11 C12 C13 122.5(15) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C14 117.1(13) . . ?
C12 C13 C17 124.1(14) . . ?
C14 C13 C17 118.7(13) . . ?
C15 C14 C13 123.3(14) . . ?
C15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C14 C15 C16 118.4(15) . . ?
C14 C15 C18 122.0(15) . . ?
C16 C15 C18 119.5(15) . . ?
C11 C16 C15 119.7(16) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16D C11D C12D 120(2) . . ?
C16D C11D P1 119(2) . . ?
C12D C11D P1 120.7(16) . . ?
C13D C12D C11D 122.3(17) . . ?
C13D C12D H12D 118.9 . . ?
C11D C12D H12D 118.9 . . ?
C12D C13D C14D 116.5(15) . . ?
C12D C13D C17D 122.4(17) . . ?
C14D C13D C17D 121.1(16) . . ?
C15D C14D C13D 122.0(16) . . ?
C15D C14D H14D 119.0 . . ?
C13D C14D H14D 119.0 . . ?
C14D C15D C16D 121.0(18) . . ?
C14D C15D C18D 119.5(17) . . ?
C16D C15D C18D 119.5(17) . . ?
C15D C16D C11D 118(2) . . ?
C15D C16D H16D 121.0 . . ?
C11D C16D H16D 121.0 . . ?
C13D C17D H17D 109.5 . . ?
C13D C17D H17E 109.5 . . ?
H17D C17D H17E 109.5 . . ?
C13D C17D H17F 109.5 . . ?
H17D C17D H17F 109.5 . . ?
H17E C17D H17F 109.5 . . ?
C15D C18D H18D 109.5 . . ?
C15D C18D H18E 109.5 . . ?
H18D C18D H18E 109.5 . . ?
C15D C18D H18F 109.5 . . ?
H18D C18D H18F 109.5 . . ?
H18E C18D H18F 109.5 . . ?
C20 C19 C24 122(2) . . ?
C20 C19 P1 123.8(16) . . ?
C24 C19 P1 114.1(16) . . ?
C19 C20 C21 120.3(18) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 118.8(15) . . ?
C20 C21 C25 122.6(16) . . ?
C22 C21 C25 118.6(15) . . ?
C23 C22 C21 122.4(15) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C22 C23 C24 116.5(16) . . ?
C22 C23 C26 131.5(18) . . ?
C24 C23 C26 111.5(16) . . ?
C19 C24 C23 119.9(19) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24D C19D C20D 119(2) . . ?
C24D C19D P1 120.9(18) . . ?
C20D C19D P1 119.7(16) . . ?
C21D C20D C19D 119.5(18) . . ?
C21D C20D H20D 120.2 . . ?
C19D C20D H20D 120.2 . . ?
C22D C21D C20D 117.7(16) . . ?
C22D C21D C25D 122.0(16) . . ?
C20D C21D C25D 120.3(17) . . ?
C23D C22D C21D 123.4(16) . . ?
C23D C22D H22D 118.3 . . ?
C21D C22D H22D 118.3 . . ?
C26D C23D C24D 135(2) . . ?
C26D C23D C22D 106(2) . . ?
C24D C23D C22D 118.5(18) . . ?
C23D C24D C19D 121(2) . . ?
C23D C24D H24D 119.3 . . ?
C19D C24D H24D 119.3 . . ?
C21D C25D H25D 109.5 . . ?
C21D C25D H25E 109.5 . . ?
H25D C25D H25E 109.5 . . ?
C21D C25D H25F 109.5 . . ?
H25D C25D H25F 109.5 . . ?
H25E C25D H25F 109.5 . . ?
C23D C26D H26D 109.5 . . ?
C23D C26D H26E 109.5 . . ?
H26D C26D H26E 109.5 . . ?
C23D C26D H26F 109.5 . . ?
H26D C26D H26F 109.5 . . ?
H26E C26D H26F 109.5 . . ?
C32 C27 C28 120.8(16) . . ?
C32 C27 P2 118.3(12) . . ?
C28 C27 P2 120.9(13) . . ?
C27 C28 C29 119.9(15) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 118.9(16) . . ?
C30 C29 C33 120.9(14) . . ?
C28 C29 C33 120.1(15) . . ?
C29 C30 C31 122.5(14) . . ?
C29 C30 H30 118.7 . . ?
C31 C30 H30 118.7 . . ?
C30 C31 C32 116.6(15) . . ?
C30 C31 C34 121.7(16) . . ?
C32 C31 C34 121.7(18) . . ?
C27 C32 C31 121.3(16) . . ?
C27 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32D C27D C28D 118.0(17) . . ?
C32D C27D P2 126.2(14) . . ?
C28D C27D P2 115.3(14) . . ?
C29D C28D C27D 122.7(17) . . ?
C29D C28D H28D 118.7 . . ?
C27D C28D H28D 118.7 . . ?
C30D C29D C28D 116.1(18) . . ?
C30D C29D C33D 121.4(18) . . ?
C28D C29D C33D 122.4(17) . . ?
C29D C30D C31D 124.3(18) . . ?
C29D C30D H30D 117.9 . . ?
C31D C30D H30D 117.9 . . ?
C32D C31D C30D 118.5(17) . . ?
C32D C31D C34D 119.9(18) . . ?
C30D C31D C34D 121.7(16) . . ?
C31D C32D C27D 120.4(18) . . ?
C31D C32D H32D 119.8 . . ?
C27D C32D H32D 119.8 . . ?
C29D C33D H33D 109.5 . . ?
C29D C33D H33E 109.5 . . ?
H33D C33D H33E 109.5 . . ?
C29D C33D H33F 109.5 . . ?
H33D C33D H33F 109.5 . . ?
H33E C33D H33F 109.5 . . ?
C31D C34D H34D 109.5 . . ?
C31D C34D H34E 109.5 . . ?
H34D C34D H34E 109.5 . . ?
C31D C34D H34F 109.5 . . ?
H34D C34D H34F 109.5 . . ?
H34E C34D H34F 109.5 . . ?
C36 C35 C40 121(2) . . ?
C36 C35 P2 119.1(19) . . ?
C40 C35 P2 119.7(18) . . ?
C37 C36 C35 121(2) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 120(2) . . ?
C36 C37 C41 122(2) . . ?
C38 C37 C41 117(2) . . ?
C37 C38 C39 120.1(18) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 117.5(18) . . ?
C40 C39 C42 121.0(19) . . ?
C38 C39 C42 121.3(17) . . ?
C39 C40 C35 120(2) . . ?
C39 C40 H40 119.8 . . ?
C35 C40 H40 119.8 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40D C35D C36D 118.0(19) . . ?
C40D C35D P2 122.0(17) . . ?
C36D C35D P2 119.7(18) . . ?
C37D C36D C35D 118(2) . . ?
C37D C36D H36D 121.0 . . ?
C35D C36D H36D 121.0 . . ?
C38D C37D C36D 122(2) . . ?
C38D C37D C41D 121(2) . . ?
C36D C37D C41D 117(2) . . ?
C37D C38D C39D 121.5(19) . . ?
C37D C38D H38D 119.2 . . ?
C39D C38D H38D 119.2 . . ?
C38D C39D C40D 118.3(18) . . ?
C38D C39D C42D 120.4(18) . . ?
C40D C39D C42D 120.8(19) . . ?
C35D C40D C39D 121.6(19) . . ?
C35D C40D H40D 119.2 . . ?
C39D C40D H40D 119.2 . . ?
C37D C41D H41D 109.5 . . ?
C37D C41D H41E 109.5 . . ?
H41D C41D H41E 109.5 . . ?
C37D C41D H41F 109.5 . . ?
H41D C41D H41F 109.5 . . ?
H41E C41D H41F 109.5 . . ?
C39D C42D H42D 109.5 . . ?
C39D C42D H42E 109.5 . . ?
H42D C42D H42E 109.5 . . ?
C39D C42D H42F 109.5 . . ?
H42D C42D H42F 109.5 . . ?
H42E C42D H42F 109.5 . . ?
Cl4 C1S Cl3 112.3(14) . . ?
Cl4 C1S H1SA 109.1 . . ?
Cl3 C1S H1SA 109.1 . . ?
Cl4 C1S H1SB 109.1 . . ?
Cl3 C1S H1SB 109.1 . . ?
H1SA C1S H1SB 107.9 . . ?
Cl4D C1D Cl3D 112.5(19) . . ?
Cl4D C1D H1DA 109.1 . . ?
Cl3D C1D H1DA 109.1 . . ?
Cl4D C1D H1DB 109.1 . . ?
Cl3D C1D H1DB 109.1 . . ?
H1DA C1D H1DB 107.8 . . ?
Cl9 C4S Cl10 113.2(10) . . ?
Cl9 C4S H4SA 108.9 . . ?
Cl10 C4S H4SA 108.9 . . ?
Cl9 C4S H4SB 108.9 . . ?
Cl10 C4S H4SB 108.9 . . ?
H4SA C4S H4SB 107.8 . . ?
Cl9D C4D Cl1D 109.1(15) . . ?
Cl9D C4D H4DA 109.9 . . ?
Cl1D C4D H4DA 109.9 . . ?
Cl9D C4D H4DB 109.9 . . ?
Cl1D C4D H4DB 109.9 . . ?
H4DA C4D H4DB 108.3 . . ?
Cl5 C2S Cl6 122(3) . . ?
Cl5 C2S H2SA 106.8 . . ?
Cl6 C2S H2SA 106.8 . . ?
Cl5 C2S H2SB 106.8 . . ?
Cl6 C2S H2SB 106.8 . . ?
H2SA C2S H2SB 106.7 . . ?
Cl6F C2F Cl5F 123(4) . . ?
Cl6F C2F H2FA 106.7 . . ?
Cl5F C2F H2FA 106.7 . . ?
Cl6F C2F H2FB 106.7 . . ?
Cl5F C2F H2FB 106.7 . . ?
H2FA C2F H2FB 106.6 . . ?
Cl7 C3S Cl8 114.0(13) . . ?
Cl7 C3S H3SA 108.7 . . ?
Cl8 C3S H3SA 108.7 . . ?
Cl7 C3S H3SB 108.7 . . ?
Cl8 C3S H3SB 108.7 . . ?
H3SA C3S H3SB 107.6 . . ?
Cl8D C3D Cl7D 113.5(19) . . ?
Cl8D C3D H3DA 108.9 . . ?
Cl7D C3D H3DA 108.9 . . ?
Cl8D C3D H3DB 108.9 . . ?
Cl7D C3D H3DB 108.9 . . ?
H3DA C3D H3DB 107.7 . . ?
Cl11 C5S Cl12 121(3) . . ?
Cl11 C5S H5SA 107.2 . . ?
Cl12 C5S H5SA 107.2 . . ?
Cl11 C5S H5SB 107.2 . . ?
Cl12 C5S H5SB 107.2 . . ?
H5SA C5S H5SB 106.8 . . ?

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
C11 P1 C1 C2 167(2) . . . . ?
C19 P1 C1 C2 65(2) . . . . ?
C19D P1 C1 C2 56(2) . . . . ?
C11D P1 C1 C2 176(2) . . . . ?
Pt1 P1 C1 C2 -58(2) . . . . ?
P1 C1 C2 C3 -69(6) . . . . ?
P1 C1 C2 C3E 46(7) . . . . ?
C1 C2 C3 C4 40(6) . . . . ?
C1 C2 C3 C8 -145(4) . . . . ?
C2 C3 C4 C5 173.1(17) . . . . ?
C8 C3 C4 C5 -2(3) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C4 C5 C6 C7 2(3) . . . . ?
C5 C6 C7 C8 -1(3) . . . . ?
C6 C7 C8 C3 -1(2) . . . . ?
C6 C7 C8 C9 -177.1(14) . . . . ?
C2 C3 C8 C7 -172.4(13) . . . . ?
C4 C3 C8 C7 3(2) . . . . ?
C2 C3 C8 C9 3(2) . . . . ?
C4 C3 C8 C9 178.8(14) . . . . ?
C1 C2 C3E C8E 115(5) . . . . ?
C1 C2 C3E C4E -72(6) . . . . ?
C8E C3E C4E C5E -4(3) . . . . ?
C2 C3E C4E C5E -177.4(18) . . . . ?
C3E C4E C5E C6E 6(4) . . . . ?
C4E C5E C6E C7E -5(4) . . . . ?
C5E C6E C7E C8E 2(3) . . . . ?
C6E C7E C8E C9 174.2(17) . . . . ?
C6E C7E C8E C3E -1(3) . . . . ?
C4E C3E C8E C7E 2(3) . . . . ?
C2 C3E C8E C7E 174.6(16) . . . . ?
C4E C3E C8E C9 -172.8(18) . . . . ?
C2 C3E C8E C9 0(3) . . . . ?
C7E C8E C9 C10 33(7) . . . . ?
C3E C8E C9 C10 -152(5) . . . . ?
C7 C8 C9 C10 -55(5) . . . . ?
C3 C8 C9 C10 129(4) . . . . ?
C8E C9 C10 P2 -60(7) . . . . ?
C8 C9 C10 P2 28(6) . . . . ?
C35 P2 C10 C9 163(2) . . . . ?
C27D P2 C10 C9 66(2) . . . . ?
C35D P2 C10 C9 173(2) . . . . ?
C27 P2 C10 C9 55(2) . . . . ?
Pt1 P2 C10 C9 -61(2) 3_655 . . . ?
C1 P1 C11 C12 -39(2) . . . . ?
C19 P1 C11 C12 64(2) . . . . ?
Pt1 P1 C11 C12 -167.4(15) . . . . ?
C1 P1 C11 C16 141.8(19) . . . . ?
C19 P1 C11 C16 -115(2) . . . . ?
Pt1 P1 C11 C16 14(2) . . . . ?
C16 C11 C12 C13 -1(3) . . . . ?
P1 C11 C12 C13 179.6(15) . . . . ?
C11 C12 C13 C14 1(2) . . . . ?
C11 C12 C13 C17 -177.2(19) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C17 C13 C14 C15 179.0(16) . . . . ?
C13 C14 C15 C16 -2(3) . . . . ?
C13 C14 C15 C18 175.2(18) . . . . ?
C12 C11 C16 C15 1(3) . . . . ?
P1 C11 C16 C15 180(2) . . . . ?
C14 C15 C16 C11 1(3) . . . . ?
C18 C15 C16 C11 -176(2) . . . . ?
C1 P1 C11D C16D 146(2) . . . . ?
C19D P1 C11D C16D -105(2) . . . . ?
Pt1 P1 C11D C16D 22(3) . . . . ?
C1 P1 C11D C12D -37(2) . . . . ?
C19D P1 C11D C12D 72(3) . . . . ?
Pt1 P1 C11D C12D -160.9(18) . . . . ?
C16D C11D C12D C13D -2(4) . . . . ?
P1 C11D C12D C13D -178.2(17) . . . . ?
C11D C12D C13D C14D 1(3) . . . . ?
C11D C12D C13D C17D -179(2) . . . . ?
C12D C13D C14D C15D 1(3) . . . . ?
C17D C13D C14D C15D -179.1(19) . . . . ?
C13D C14D C15D C16D -2(3) . . . . ?
C13D C14D C15D C18D 177(2) . . . . ?
C14D C15D C16D C11D 1(4) . . . . ?
C18D C15D C16D C11D -178(2) . . . . ?
C12D C11D C16D C15D 1(4) . . . . ?
P1 C11D C16D C15D 177(2) . . . . ?
C11 P1 C19 C20 16(3) . . . . ?
C1 P1 C19 C20 123(2) . . . . ?
Pt1 P1 C19 C20 -117(2) . . . . ?
C11 P1 C19 C24 -164(2) . . . . ?
C1 P1 C19 C24 -56(2) . . . . ?
Pt1 P1 C19 C24 64(2) . . . . ?
C24 C19 C20 C21 0(4) . . . . ?
P1 C19 C20 C21 -179(2) . . . . ?
C19 C20 C21 C22 -1(3) . . . . ?
C19 C20 C21 C25 -179(2) . . . . ?
C20 C21 C22 C23 2(3) . . . . ?
C25 C21 C22 C23 179(2) . . . . ?
C21 C22 C23 C24 0(3) . . . . ?
C21 C22 C23 C26 -172(2) . . . . ?
C20 C19 C24 C23 1(4) . . . . ?
P1 C19 C24 C23 -180(3) . . . . ?
C22 C23 C24 C19 -1(4) . . . . ?
C26 C23 C24 C19 172(2) . . . . ?
C1 P1 C19D C24D -52(2) . . . . ?
C11D P1 C19D C24D -167(2) . . . . ?
Pt1 P1 C19D C24D 64(2) . . . . ?
C1 P1 C19D C20D 130(2) . . . . ?
C11D P1 C19D C20D 16(3) . . . . ?
Pt1 P1 C19D C20D -114(2) . . . . ?
C24D C19D C20D C21D 2(4) . . . . ?
P1 C19D C20D C21D 179(2) . . . . ?
C19D C20D C21D C22D -4(3) . . . . ?
C19D C20D C21D C25D -180(2) . . . . ?
C20D C21D C22D C23D 4(3) . . . . ?
C25D C21D C22D C23D 180(2) . . . . ?
C21D C22D C23D C26D 169(3) . . . . ?
C21D C22D C23D C24D -2(4) . . . . ?
C26D C23D C24D C19D -167(3) . . . . ?
C22D C23D C24D C19D -1(4) . . . . ?
C20D C19D C24D C23D 0(4) . . . . ?
P1 C19D C24D C23D -177(3) . . . . ?
C35 P2 C27 C32 3(2) . . . . ?
C10 P2 C27 C32 112.7(16) . . . . ?
Pt1 P2 C27 C32 -132.3(15) 3_655 . . . ?
C35 P2 C27 C28 -178.1(17) . . . . ?
C10 P2 C27 C28 -68.2(16) . . . . ?
Pt1 P2 C27 C28 46.8(17) 3_655 . . . ?
C32 C27 C28 C29 -2(3) . . . . ?
P2 C27 C28 C29 178.9(16) . . . . ?
C27 C28 C29 C30 2(3) . . . . ?
C27 C28 C29 C33 -179.8(18) . . . . ?
C28 C29 C30 C31 0(3) . . . . ?
C33 C29 C30 C31 -178.8(18) . . . . ?
C29 C30 C31 C32 -1(3) . . . . ?
C29 C30 C31 C34 179.5(19) . . . . ?
C28 C27 C32 C31 1(3) . . . . ?
P2 C27 C32 C31 -179.7(16) . . . . ?
C30 C31 C32 C27 0(3) . . . . ?
C34 C31 C32 C27 180(2) . . . . ?
C10 P2 C27D C32D 113(2) . . . . ?
C35D P2 C27D C32D 2(2) . . . . ?
Pt1 P2 C27D C32D -125.2(19) 3_655 . . . ?
C10 P2 C27D C28D -58.5(17) . . . . ?
C35D P2 C27D C28D -169.4(17) . . . . ?
Pt1 P2 C27D C28D 63.5(18) 3_655 . . . ?
C32D C27D C28D C29D 1(3) . . . . ?
P2 C27D C28D C29D 173.1(19) . . . . ?
C27D C28D C29D C30D 0(3) . . . . ?
C27D C28D C29D C33D -178(2) . . . . ?
C28D C29D C30D C31D -2(3) . . . . ?
C33D C29D C30D C31D 176(2) . . . . ?
C29D C30D C31D C32D 2(3) . . . . ?
C29D C30D C31D C34D -177(2) . . . . ?
C30D C31D C32D C27D -1(3) . . . . ?
C34D C31D C32D C27D 178(2) . . . . ?
C28D C27D C32D C31D -1(3) . . . . ?
P2 C27D C32D C31D -171.9(19) . . . . ?
C10 P2 C35 C36 157.8(17) . . . . ?
C27 P2 C35 C36 -101.1(19) . . . . ?
Pt1 P2 C35 C36 28(2) 3_655 . . . ?
C10 P2 C35 C40 -24.5(19) . . . . ?
C27 P2 C35 C40 77(2) . . . . ?
Pt1 P2 C35 C40 -154.4(13) 3_655 . . . ?
C40 C35 C36 C37 -4(4) . . . . ?
P2 C35 C36 C37 174.0(19) . . . . ?
C35 C36 C37 C38 7(4) . . . . ?
C35 C36 C37 C41 175(3) . . . . ?
C36 C37 C38 C39 -10(3) . . . . ?
C41 C37 C38 C39 -179(2) . . . . ?
C37 C38 C39 C40 9(3) . . . . ?
C37 C38 C39 C42 -176(2) . . . . ?
C38 C39 C40 C35 -5(3) . . . . ?
C42 C39 C40 C35 179.5(19) . . . . ?
C36 C35 C40 C39 3(3) . . . . ?
P2 C35 C40 C39 -175.1(16) . . . . ?
C10 P2 C35D C40D -32(2) . . . . ?
C27D P2 C35D C40D 76(2) . . . . ?
Pt1 P2 C35D C40D -154.8(16) 3_655 . . . ?
C10 P2 C35D C36D 154.1(17) . . . . ?
C27D P2 C35D C36D -99(2) . . . . ?
Pt1 P2 C35D C36D 31(2) 3_655 . . . ?
C40D C35D C36D C37D 0(3) . . . . ?
P2 C35D C36D C37D 173.9(18) . . . . ?
C35D C36D C37D C38D 2(4) . . . . ?
C35D C36D C37D C41D 177(2) . . . . ?
C36D C37D C38D C39D -7(4) . . . . ?
C41D C37D C38D C39D 179(2) . . . . ?
C37D C38D C39D C40D 9(3) . . . . ?
C37D C38D C39D C42D -179(2) . . . . ?
C36D C35D C40D C39D 3(3) . . . . ?
P2 C35D C40D C39D -171.5(15) . . . . ?
C38D C39D C40D C35D -7(3) . . . . ?
C42D C39D C40D C35D -178.7(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C24D H24D Cl9D 0.95 2.87 3.58(3) 132.8 2
C28 H28 Cl3 0.95 3.02 3.853(18) 146.6 .
C36D H36D Cl9D 0.95 2.68 3.37(3) 130.8 4
C1S H1SB Cl1 0.99 2.74 3.65(4) 152.0 3_655
C1S H1SA Cl2 0.99 2.91 3.60(4) 127.2 3_655
C1D H1DB Cl1 0.99 2.71 3.51(6) 138.1 3_655
C1D H1DA Cl2 0.99 2.67 3.54(6) 146.8 3_655
C4S H4SA Cl1 0.99 2.83 3.449(19) 121.2 2_455
C4D H4DB Cl1 0.99 2.78 3.72(4) 158.7 2_455
C3S H3SB Cl2 0.99 2.82 3.75(3) 157.6 2_565
C3D H3DA Cl1 0.99 2.91 3.48(3) 117.1 5_665

_refine_diff_density_max         2.476
_refine_diff_density_min         -1.738
_refine_diff_density_rms         0.161

