#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:05:45 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298103 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573294.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_1573294
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         'C39 H24 Cl4 F12 P2 Pt1'
_chemical_formula_sum            'C39 H24 Cl4 F12 P2 Pt'
_chemical_formula_weight         1119.44
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2017-10-23
_audit_creation_method           CRYSTALS_ver_14.61_build_6236
_audit_update_record
;
2021-05-14 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.527(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.297(3)
_cell_length_b                   21.652(5)
_cell_length_c                   19.471(5)
_cell_measurement_reflns_used    4650
_cell_measurement_temperature    173
_cell_measurement_theta_max      23
_cell_measurement_theta_min      2
_cell_volume                     4202.3(19)
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_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  0.085
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21368
_diffrn_reflns_theta_full        23.942
_diffrn_reflns_theta_max         24.682
_diffrn_reflns_theta_min         1.432
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.752
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.63
_refine_diff_density_min         -3.48
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6947
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.0108689
_refine_ls_shift/su_mean         0.0003811
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² +23.95P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1642
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1635
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                4816
_reflns_number_total             6984
_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   0.0950
_oxford_refine_ls_scale          0.065649(19)
_oxford_reflns_number_all        6952
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'mo_17112_0m in P2(1)/n'
_cod_data_source_file            d4sc05396f2.cif
_cod_data_source_block           17112
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1573286--1573297.cif.
;
_cod_original_cell_volume        4202.2(18)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C39 H24 Cl4 F12 P2 Pt1'
_cod_database_code               1573294
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_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 . . . . .
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'
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_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_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
