#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:05:45 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298103 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573293.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1573293
loop_
_publ_author_name
'Lindahl, Sarah E.'
'Metzger, Erin M.'
'Chen, Chun-Hsing'
'Pink, Maren'
'Zaleski, Jeffrey M.'
_publ_section_title
;
 Pronounced electronic modulation of geometrically-regulated
 metalloenediyne cyclization.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              255
_journal_page_last               279
_journal_paper_doi               10.1039/d4sc05396f
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C22 H32 Cl2 P2 Pt1'
_chemical_formula_sum            'C22 H32 Cl2 P2 Pt'
_chemical_formula_weight         624.44
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2017-05-16
_audit_creation_method           CRYSTALS_ver_14.61_build_00000
_audit_update_record
;
2021-05-14 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.8290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.6329(7)
_cell_length_b                   14.5514(5)
_cell_length_c                   18.4286(7)
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    173
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     4816.0(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56005
_diffrn_reflns_theta_full        29.572
_diffrn_reflns_theta_max         30.175
_diffrn_reflns_theta_min         1.897
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.188
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.55
_refine_diff_density_min         -1.96
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         14139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.0053915
_refine_ls_shift/su_mean         0.0003781
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.01P)² +10.53P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0615
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0608
_reflns_limit_h_max              25
_reflns_limit_h_min              -27
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                10189
_reflns_number_total             14194
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0415
_oxford_refine_ls_scale          0.131005(19)
_oxford_reflns_number_all        14163
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'mo_17062_0ma_a.res in P2(1)/c'
_cod_data_source_file            d4sc05396f2.cif
_cod_data_source_block           17062
_cod_depositor_comments
'Adding full bibliography for 1573286--1573297.cif.'
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C22 H32 Cl2 P2 Pt1'
_cod_database_code               1573293
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_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 . . . . .
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'
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_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_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
