#------------------------------------------------------------------------------
#$Date: 2024-07-04 07:49:19 +0300 (Thu, 04 Jul 2024) $
#$Revision: 292729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572055.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_1572055
loop_
_publ_author_name
'Zhong, Rui-Ru'
'Xie, Mo'
'Luan, Cui-Zhou'
'Zhang, Lin-Mei'
'Hao, De-Bo'
'Yuan, Shang-Fu'
'Wu, Tao'
_publ_section_title
;
 Highly intense NIR emissive Cu₄Pt₂ bimetallic
 clusters featuring Pt(i)-Cu₄-Pt(i) sandwich kernel.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              7552
_journal_page_last               7559
_journal_paper_doi               10.1039/d4sc01022a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C100 H72 Cu4 F4 N4 P4 Pt2, C H2 Cl2, 2(F6 P)'
_chemical_formula_sum            'C101 H74 Cl2 Cu4 F16 N4 P6 Pt2'
_chemical_formula_weight         2548.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-11-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-02-03 deposited with the CCDC.	2024-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.331(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.8806(11)
_cell_length_b                   14.6603(4)
_cell_length_c                   29.4612(11)
_cell_measurement_reflns_used    6064
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      64.9490
_cell_measurement_theta_min      4.1960
_cell_volume                     10697.7(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.00(10)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            36738
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        65.040
_diffrn_reflns_theta_max         65.040
_diffrn_reflns_theta_min         3.455
_exptl_absorpt_coefficient_mu    7.562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic brownish red'
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             4992
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.151
_refine_diff_density_min         -2.782
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1231
_refine_ls_number_reflns         17555
_refine_ls_number_restraints     336
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1217P)²+19.8895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2306
_refine_ls_wR_factor_ref         0.2550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10228
_reflns_number_total             17555
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01022a2.cif
_cod_data_source_block           f-cu4pt2-sr
_cod_database_code               1572055
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C421 \\sim C422 \\sim C423 \\sim C424 \\sim C425 \\sim C426: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C321 \\sim C322 \\sim C323 \\sim C324 \\sim C325 \\sim C326: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C211 \\sim C212 \\sim C213 \\sim C214 \\sim C215 \\sim C216: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Cl1S \\sim Cl2S \\sim C1S: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Cl3S \\sim Cl4S \\sim C2S: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C31 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C41 \\sim C42: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
F1 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
F2 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C221 \\sim C222 \\sim C223 \\sim C224 \\sim C225 \\sim C226: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
F5 \\sim P5 \\sim F9 \\sim F7 \\sim F10 \\sim F8 \\sim F6: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: Cl1S(0.5) Cl2S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) Cl3S(0.5)
 Cl4S(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C17(H17), C18(H18), C24(H24), C25(H25), C27(H27),
 C28(H28), C34(H34), C35(H35), C37(H37), C38(H38), C44(H44), C45(H45), C47(H47),
  C48(H48), C116(H116), C115(H115), C114(H114), C113(H113), C112(H112),
 C122(H122), C123(H123), C124(H124), C125(H125), C126(H126), C132(H132),
 C133(H133), C134(H134), C135(H135), C212(H212), C213(H213), C214(H214),
 C215(H215), C216(H216), C222(H222), C223(H223), C224(H224), C225(H225),
 C226(H226), C232(H232), C233(H233), C234(H234), C235(H235), C312(H312),
 C313(H313), C314(H314), C315(H315), C316(H316), C322(H322), C323(H323),
 C324(H324), C325(H325), C326(H326), C332(H332), C333(H333), C334(H334),
 C335(H335), C412(H412), C413(H413), C414(H414), C415(H415), C416(H416),
 C422(H422), C423(H423), C424(H424), C425(H425), C426(H426), C432(H432),
 C433(H433), C434(H434), C435(H435)
4.c Fitted hexagon refined as free rotating group:
 C111(C116,C115,C114,C113,C112)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.25354(2) 0.44310(4) 0.74803(2) 0.02490(17) Uani 1 1 d . . . . .
Pt2 Pt 0.25035(2) 0.73766(4) 0.74885(2) 0.02296(17) Uani 1 1 d . . . . .
Cu1 Cu 0.28550(7) 0.58938(13) 0.81302(6) 0.0250(4) Uani 1 1 d . . . . .
Cu2 Cu 0.32000(7) 0.59401(13) 0.74499(7) 0.0266(4) Uani 1 1 d . . . . .
Cu3 Cu 0.21728(7) 0.59025(13) 0.68367(6) 0.0245(4) Uani 1 1 d . . . . .
Cu4 Cu 0.18319(7) 0.58904(13) 0.75165(7) 0.0261(4) Uani 1 1 d . . . . .
P1 P 0.27688(13) 0.3796(2) 0.82828(12) 0.0286(7) Uani 1 1 d . . . . .
P2 P 0.22940(13) 0.3818(2) 0.66702(12) 0.0263(7) Uani 1 1 d . . . . .
P3 P 0.18958(12) 0.7977(2) 0.66950(12) 0.0266(7) Uani 1 1 d . . . . .
P4 P 0.31045(12) 0.7981(2) 0.82776(12) 0.0244(7) Uani 1 1 d . . . . .
F1 F 0.5643(5) 0.4653(11) 0.7414(7) 0.113(5) Uani 1 1 d . U . . .
F2 F -0.0554(5) 0.4233(11) 0.7530(7) 0.113(5) Uani 1 1 d . U . . .
F3 F 0.5432(4) 0.7283(10) 0.7089(4) 0.081(4) Uani 1 1 d . . . . .
F4 F -0.0368(4) 0.6985(10) 0.7977(5) 0.087(4) Uani 1 1 d . . . . .
N1 N 0.2540(4) 0.5397(7) 0.8592(4) 0.021(2) Uani 1 1 d . . . . .
N2 N 0.2496(4) 0.5466(9) 0.6375(4) 0.032(3) Uani 1 1 d . . . . .
N3 N 0.1390(4) 0.6361(8) 0.6422(4) 0.030(3) Uani 1 1 d . . . . .
N4 N 0.3626(4) 0.6372(8) 0.8564(4) 0.029(2) Uani 1 1 d . . . . .
C11 C 0.3283(6) 0.4620(10) 0.7559(5) 0.035(3) Uani 1 1 d . . . . .
C12 C 0.3709(5) 0.4766(9) 0.7535(5) 0.025(3) Uani 1 1 d . . . . .
C13 C 0.4220(6) 0.4737(12) 0.7516(7) 0.048(3) Uani 1 1 d . U . . .
C14 C 0.4688(6) 0.4654(13) 0.7950(8) 0.057(4) Uani 1 1 d . U . . .
H14 H 0.4698 0.4624 0.8270 0.069 Uiso 1 1 calc R . . . .
C15 C 0.5168(7) 0.4614(15) 0.7889(9) 0.074(4) Uani 1 1 d . U . . .
H15 H 0.5503 0.4555 0.8174 0.089 Uiso 1 1 calc R . . . .
C16 C 0.5136(8) 0.4663(16) 0.7409(10) 0.077(4) Uani 1 1 d . U . . .
C17 C 0.4685(7) 0.4768(15) 0.6987(9) 0.072(4) Uani 1 1 d . U . . .
H17 H 0.4681 0.4822 0.6671 0.086 Uiso 1 1 calc R . . . .
C18 C 0.4209(7) 0.4794(13) 0.7036(8) 0.059(3) Uani 1 1 d . U . . .
H18 H 0.3879 0.4850 0.6744 0.070 Uiso 1 1 calc R . . . .
C21 C 0.1794(5) 0.4531(8) 0.7409(5) 0.024(3) Uani 1 1 d . . . . .
C22 C 0.1361(5) 0.4662(10) 0.7424(5) 0.032(3) Uani 1 1 d . . . . .
C23 C 0.0851(6) 0.4591(12) 0.7447(7) 0.050(3) Uani 1 1 d . U . . .
C24 C 0.0377(6) 0.4493(12) 0.7005(8) 0.054(3) Uani 1 1 d . U . . .
H24 H 0.0374 0.4499 0.6688 0.065 Uiso 1 1 calc R . . . .
C25 C -0.0098(7) 0.4383(14) 0.7041(9) 0.070(4) Uani 1 1 d . U . . .
H25 H -0.0428 0.4337 0.6749 0.084 Uiso 1 1 calc R . . . .
C26 C -0.0069(7) 0.4342(16) 0.7538(10) 0.074(4) Uani 1 1 d . U . . .
C27 C 0.0379(7) 0.4486(15) 0.7945(9) 0.071(4) Uani 1 1 d . U . . .
H27 H 0.0378 0.4537 0.8259 0.085 Uiso 1 1 calc R . . . .
C28 C 0.0853(7) 0.4566(14) 0.7920(8) 0.060(3) Uani 1 1 d . U . . .
H28 H 0.1178 0.4603 0.8219 0.072 Uiso 1 1 calc R . . . .
C31 C 0.3139(5) 0.7297(11) 0.7344(5) 0.033(3) Uani 1 1 d . U . . .
C32 C 0.3553(5) 0.7147(11) 0.7300(5) 0.039(3) Uani 1 1 d . U . . .
C33 C 0.4031(4) 0.7213(10) 0.7235(5) 0.027(3) Uani 1 1 d . . . . .
C34 C 0.4545(6) 0.7048(13) 0.7653(6) 0.049(4) Uani 1 1 d . . . . .
H34 H 0.4565 0.6905 0.7969 0.058 Uiso 1 1 calc R . . . .
C35 C 0.5003(7) 0.7089(14) 0.7609(7) 0.061(5) Uani 1 1 d . . . . .
H35 H 0.5337 0.7013 0.7894 0.073 Uiso 1 1 calc R . . . .
C36 C 0.4968(6) 0.7245(13) 0.7140(6) 0.050(4) Uani 1 1 d . . . . .
C37 C 0.4484(6) 0.7420(13) 0.6716(6) 0.052(5) Uani 1 1 d . . . . .
H37 H 0.4476 0.7580 0.6407 0.062 Uiso 1 1 calc R . . . .
C38 C 0.4010(6) 0.7354(10) 0.6756(6) 0.038(3) Uani 1 1 d . . . . .
H38 H 0.3678 0.7403 0.6466 0.045 Uiso 1 1 calc R . . . .
C41 C 0.1860(4) 0.7246(8) 0.7626(5) 0.023(2) Uani 1 1 d . U . . .
C42 C 0.1458(5) 0.7074(9) 0.7689(5) 0.028(3) Uani 1 1 d . U . . .
C43 C 0.0994(5) 0.7041(9) 0.7767(5) 0.026(3) Uani 1 1 d . . . . .
C44 C 0.0493(5) 0.6820(12) 0.7364(5) 0.042(4) Uani 1 1 d . . . . .
H44 H 0.0468 0.6683 0.7045 0.051 Uiso 1 1 calc R . . . .
C45 C 0.0037(6) 0.6800(13) 0.7427(7) 0.053(5) Uani 1 1 d . . . . .
H45 H -0.0298 0.6671 0.7155 0.064 Uiso 1 1 calc R . . . .
C46 C 0.0091(6) 0.6976(14) 0.7906(7) 0.057(5) Uani 1 1 d . . . . .
C47 C 0.0565(6) 0.7197(11) 0.8307(6) 0.044(4) Uani 1 1 d . . . . .
H47 H 0.0583 0.7330 0.8623 0.053 Uiso 1 1 calc R . . . .
C48 C 0.1020(6) 0.7222(12) 0.8242(6) 0.046(4) Uani 1 1 d . . . . .
H48 H 0.1351 0.7361 0.8518 0.055 Uiso 1 1 calc R . . . .
C111 C 0.3484(2) 0.3612(7) 0.8725(3) 0.031(3) Uani 1 1 d . . . . .
C116 C 0.3700(3) 0.3835(8) 0.9240(3) 0.047(4) Uani 1 1 d G . . . .
H116 H 0.3477 0.4065 0.9370 0.057 Uiso 1 1 calc R . . . .
C115 C 0.4248(3) 0.3716(9) 0.9560(2) 0.058(5) Uani 1 1 d G . . . .
H115 H 0.4392 0.3865 0.9904 0.069 Uiso 1 1 calc R . . . .
C114 C 0.4580(3) 0.3373(9) 0.9365(3) 0.052(4) Uani 1 1 d G . . . .
H114 H 0.4947 0.3293 0.9579 0.063 Uiso 1 1 calc R . . . .
C113 C 0.4365(3) 0.3150(7) 0.8850(3) 0.050(4) Uani 1 1 d G . . . .
H113 H 0.4588 0.2920 0.8720 0.059 Uiso 1 1 calc R . . . .
C112 C 0.3817(3) 0.3269(6) 0.8530(2) 0.026(3) Uani 1 1 d G . . . .
H112 H 0.3673 0.3120 0.8186 0.032 Uiso 1 1 calc R . . . .
C121 C 0.2473(6) 0.2690(10) 0.8289(6) 0.040(3) Uani 1 1 d . U . . .
C122 C 0.1924(6) 0.2566(10) 0.8036(7) 0.051(3) Uani 1 1 d . U . . .
H122 H 0.1713 0.3042 0.7835 0.062 Uiso 1 1 calc R . . . .
C123 C 0.1669(7) 0.1791(12) 0.8060(8) 0.061(4) Uani 1 1 d . U . . .
H123 H 0.1296 0.1744 0.7879 0.073 Uiso 1 1 calc R . . . .
C124 C 0.1973(7) 0.1069(12) 0.8360(8) 0.067(4) Uani 1 1 d . U . . .
H124 H 0.1807 0.0542 0.8395 0.081 Uiso 1 1 calc R . . . .
C125 C 0.2551(7) 0.1158(11) 0.8613(8) 0.061(4) Uani 1 1 d . U . . .
H125 H 0.2769 0.0677 0.8801 0.074 Uiso 1 1 calc R . . . .
C126 C 0.2775(6) 0.1977(10) 0.8572(7) 0.048(3) Uani 1 1 d . U . . .
H126 H 0.3148 0.2043 0.8746 0.057 Uiso 1 1 calc R . . . .
C131 C 0.2520(5) 0.4493(10) 0.8655(4) 0.030(3) Uani 1 1 d . . . . .
C132 C 0.2346(6) 0.4114(11) 0.8977(5) 0.041(4) Uani 1 1 d . . . . .
H132 H 0.2362 0.3487 0.9031 0.049 Uiso 1 1 calc R . . . .
C133 C 0.2144(5) 0.4700(13) 0.9224(6) 0.045(4) Uani 1 1 d . . . . .
H133 H 0.2011 0.4465 0.9438 0.054 Uiso 1 1 calc R . . . .
C134 C 0.2143(5) 0.5606(13) 0.9149(5) 0.040(4) Uani 1 1 d . . . . .
H134 H 0.2014 0.6004 0.9314 0.048 Uiso 1 1 calc R . . . .
C135 C 0.2333(5) 0.5937(10) 0.8826(5) 0.033(3) Uani 1 1 d . . . . .
H135 H 0.2319 0.6562 0.8767 0.040 Uiso 1 1 calc R . . . .
C211 C 0.2596(6) 0.2757(10) 0.6640(6) 0.039(3) Uani 1 1 d . U . . .
C212 C 0.2302(7) 0.2063(12) 0.6272(7) 0.060(4) Uani 1 1 d . U . . .
H212 H 0.1931 0.2130 0.6075 0.072 Uiso 1 1 calc R . . . .
C213 C 0.2549(7) 0.1307(13) 0.6200(8) 0.073(4) Uani 1 1 d . U . . .
H213 H 0.2348 0.0871 0.5957 0.088 Uiso 1 1 calc R . . . .
C214 C 0.3098(7) 0.1203(13) 0.6494(7) 0.061(4) Uani 1 1 d . U . . .
H214 H 0.3267 0.0694 0.6442 0.073 Uiso 1 1 calc R . . . .
C215 C 0.3401(6) 0.1825(12) 0.6858(7) 0.050(3) Uani 1 1 d . U . . .
H215 H 0.3770 0.1739 0.7057 0.060 Uiso 1 1 calc R . . . .
C216 C 0.3151(6) 0.2570(11) 0.6921(6) 0.045(3) Uani 1 1 d . U . . .
H216 H 0.3363 0.2989 0.7170 0.054 Uiso 1 1 calc R . . . .
C221 C 0.1581(5) 0.3605(10) 0.6252(5) 0.029(3) Uani 1 1 d . U . . .
C222 C 0.1275(5) 0.3240(11) 0.6444(6) 0.039(3) Uani 1 1 d . U . . .
H222 H 0.1432 0.3087 0.6789 0.047 Uiso 1 1 calc R . . . .
C223 C 0.0715(6) 0.3079(12) 0.6135(6) 0.046(3) Uani 1 1 d . U . . .
H223 H 0.0513 0.2797 0.6274 0.055 Uiso 1 1 calc R . . . .
C224 C 0.0471(6) 0.3338(13) 0.5632(6) 0.052(3) Uani 1 1 d . U . . .
H224 H 0.0104 0.3246 0.5426 0.062 Uiso 1 1 calc R . . . .
C225 C 0.0785(6) 0.3733(12) 0.5443(6) 0.048(3) Uani 1 1 d . U . . .
H225 H 0.0627 0.3918 0.5104 0.057 Uiso 1 1 calc R . . . .
C226 C 0.1323(6) 0.3865(11) 0.5741(5) 0.040(3) Uani 1 1 d . U . . .
H226 H 0.1525 0.4136 0.5598 0.047 Uiso 1 1 calc R . . . .
C231 C 0.2519(4) 0.4545(10) 0.6300(5) 0.029(3) Uani 1 1 d . . . . .
C232 C 0.2705(6) 0.4246(10) 0.5964(5) 0.036(3) Uani 1 1 d . . . . .
H232 H 0.2703 0.3625 0.5900 0.043 Uiso 1 1 calc R . . . .
C233 C 0.2892(6) 0.4839(11) 0.5723(5) 0.039(3) Uani 1 1 d . . . . .
H233 H 0.3017 0.4623 0.5500 0.047 Uiso 1 1 calc R . . . .
C234 C 0.2893(5) 0.5751(12) 0.5816(5) 0.040(4) Uani 1 1 d . . . . .
H234 H 0.3028 0.6169 0.5665 0.048 Uiso 1 1 calc R . . . .
C235 C 0.2688(5) 0.6035(10) 0.6140(5) 0.030(3) Uani 1 1 d . . . . .
H235 H 0.2683 0.6658 0.6199 0.036 Uiso 1 1 calc R . . . .
C311 C 0.2121(5) 0.8119(9) 0.6212(5) 0.030(3) Uani 1 1 d . . . . .
C312 C 0.1810(6) 0.7853(14) 0.5715(6) 0.053(5) Uani 1 1 d . . . . .
H312 H 0.1476 0.7578 0.5615 0.063 Uiso 1 1 calc R . . . .
C313 C 0.2009(8) 0.8005(15) 0.5356(7) 0.066(5) Uani 1 1 d . . . . .
H313 H 0.1816 0.7786 0.5024 0.079 Uiso 1 1 calc R . . . .
C314 C 0.2469(8) 0.8460(14) 0.5488(6) 0.060(5) Uani 1 1 d . . . . .
H314 H 0.2580 0.8584 0.5241 0.072 Uiso 1 1 calc R . . . .
C315 C 0.2783(6) 0.8748(11) 0.5980(6) 0.046(4) Uani 1 1 d . . . . .
H315 H 0.3102 0.9069 0.6070 0.055 Uiso 1 1 calc R . . . .
C316 C 0.2602(6) 0.8539(12) 0.6349(5) 0.043(4) Uani 1 1 d . . . . .
H316 H 0.2818 0.8691 0.6689 0.052 Uiso 1 1 calc R . . . .
C321 C 0.1623(8) 0.9129(12) 0.6706(8) 0.062(4) Uani 1 1 d . U . . .
C322 C 0.1524(9) 0.9728(13) 0.6320(9) 0.075(4) Uani 1 1 d . U . . .
H322 H 0.1610 0.9589 0.6059 0.091 Uiso 1 1 calc R . . . .
C323 C 0.1285(9) 1.0566(14) 0.6334(9) 0.082(4) Uani 1 1 d . U . . .
H323 H 0.1227 1.1001 0.6084 0.098 Uiso 1 1 calc R . . . .
C324 C 0.1146(9) 1.0740(14) 0.6686(9) 0.079(4) Uani 1 1 d . U . . .
H324 H 0.0976 1.1291 0.6677 0.094 Uiso 1 1 calc R . . . .
C325 C 0.1237(9) 1.0167(14) 0.7055(9) 0.080(4) Uani 1 1 d . U . . .
H325 H 0.1138 1.0315 0.7308 0.096 Uiso 1 1 calc R . . . .
C326 C 0.1483(9) 0.9331(12) 0.7071(8) 0.071(4) Uani 1 1 d . U . . .
H326 H 0.1548 0.8918 0.7333 0.086 Uiso 1 1 calc R . . . .
C331 C 0.1287(5) 0.7235(12) 0.6376(5) 0.038(4) Uani 1 1 d . . . . .
C332 C 0.0782(6) 0.7619(12) 0.6126(6) 0.048(4) Uani 1 1 d . . . . .
H332 H 0.0734 0.8248 0.6107 0.058 Uiso 1 1 calc R . . . .
C333 C 0.0328(5) 0.7004(12) 0.5893(6) 0.050(4) Uani 1 1 d . . . . .
H333 H -0.0023 0.7221 0.5715 0.060 Uiso 1 1 calc R . . . .
C334 C 0.0439(6) 0.6085(11) 0.5946(6) 0.044(4) Uani 1 1 d . . . . .
H334 H 0.0160 0.5663 0.5802 0.052 Uiso 1 1 calc R . . . .
C335 C 0.0961(5) 0.5797(11) 0.6212(5) 0.036(3) Uani 1 1 d . . . . .
H335 H 0.1024 0.5172 0.6251 0.043 Uiso 1 1 calc R . . . .
C411 C 0.2894(5) 0.8085(9) 0.8775(5) 0.027(3) Uani 1 1 d . . . . .
C412 C 0.2407(6) 0.8555(11) 0.8642(5) 0.038(3) Uani 1 1 d . . . . .
H412 H 0.2204 0.8766 0.8309 0.045 Uiso 1 1 calc R . . . .
C413 C 0.2232(6) 0.8701(11) 0.8997(6) 0.040(4) Uani 1 1 d . . . . .
H413 H 0.1913 0.9021 0.8905 0.048 Uiso 1 1 calc R . . . .
C414 C 0.2513(7) 0.8387(13) 0.9482(6) 0.054(5) Uani 1 1 d . . . . .
H414 H 0.2380 0.8470 0.9717 0.064 Uiso 1 1 calc R . . . .
C415 C 0.2992(7) 0.7951(14) 0.9624(6) 0.057(5) Uani 1 1 d . . . . .
H415 H 0.3195 0.7761 0.9960 0.068 Uiso 1 1 calc R . . . .
C416 C 0.3184(6) 0.7782(12) 0.9261(5) 0.045(4) Uani 1 1 d . . . . .
H416 H 0.3506 0.7467 0.9356 0.054 Uiso 1 1 calc R . . . .
C421 C 0.3355(8) 0.9120(12) 0.8272(7) 0.058(3) Uani 1 1 d . U . . .
C422 C 0.3214(9) 0.9513(14) 0.7795(8) 0.075(4) Uani 1 1 d . U . . .
H422 H 0.3003 0.9190 0.7498 0.090 Uiso 1 1 calc R . . . .
C423 C 0.3387(10) 1.0372(15) 0.7769(9) 0.086(4) Uani 1 1 d . U . . .
H423 H 0.3277 1.0649 0.7452 0.103 Uiso 1 1 calc R . . . .
C424 C 0.3734(9) 1.0848(14) 0.8225(9) 0.079(4) Uani 1 1 d . U . . .
H424 H 0.3874 1.1418 0.8210 0.094 Uiso 1 1 calc R . . . .
C425 C 0.3853(9) 1.0460(14) 0.8668(9) 0.073(4) Uani 1 1 d . U . . .
H425 H 0.4072 1.0764 0.8970 0.088 Uiso 1 1 calc R . . . .
C426 C 0.3659(8) 0.9621(13) 0.8687(8) 0.068(4) Uani 1 1 d . U . . .
H426 H 0.3741 0.9378 0.9006 0.081 Uiso 1 1 calc R . . . .
C431 C 0.3724(5) 0.7257(10) 0.8593(5) 0.031(3) Uani 1 1 d . . . . .
C432 C 0.4241(5) 0.7647(13) 0.8813(7) 0.057(5) Uani 1 1 d . . . . .
H432 H 0.4293 0.8272 0.8807 0.069 Uiso 1 1 calc R . . . .
C433 C 0.4681(6) 0.7031(11) 0.9046(7) 0.053(4) Uani 1 1 d . . . . .
H433 H 0.5034 0.7248 0.9210 0.063 Uiso 1 1 calc R . . . .
C434 C 0.4580(6) 0.6113(12) 0.9026(7) 0.051(4) Uani 1 1 d . . . . .
H434 H 0.4860 0.5694 0.9175 0.062 Uiso 1 1 calc R . . . .
C435 C 0.4056(5) 0.5836(12) 0.8780(6) 0.047(4) Uani 1 1 d . . . . .
H435 H 0.3993 0.5210 0.8762 0.057 Uiso 1 1 calc R . . . .
Cl1S Cl 0.3964(3) 0.2116(7) 1.1006(3) 0.065(2) Uani 0.5 1 d . U P . .
Cl2S Cl 0.3220(5) 0.2119(9) 0.9934(4) 0.088(3) Uani 0.5 1 d . U P . .
C1S C 0.3528(16) 0.269(3) 1.0537(13) 0.068(7) Uani 0.5 1 d . U P . .
H1SA H 0.3702 0.3238 1.0499 0.081 Uiso 0.5 1 calc R . P . .
H1SB H 0.3245 0.2880 1.0621 0.081 Uiso 0.5 1 calc R . P . .
Cl3S Cl 0.1871(5) 0.2396(9) 0.4933(4) 0.101(4) Uani 0.5 1 d . U P . .
Cl4S Cl 0.1048(5) 0.2405(10) 0.3906(4) 0.092(4) Uani 0.5 1 d . U P . .
C2S C 0.1568(18) 0.300(3) 0.4387(15) 0.086(9) Uani 0.5 1 d . U P . .
H2SA H 0.1833 0.3159 0.4274 0.103 Uiso 0.5 1 calc R . P . .
H2SB H 0.1426 0.3559 0.4453 0.103 Uiso 0.5 1 calc R . P . .
P5 P 0.1072(2) 0.5694(6) 0.4525(3) 0.104(2) Uani 1 1 d . U . . .
F5 F 0.1664(6) 0.5540(16) 0.4918(6) 0.159(7) Uani 1 1 d . U . . .
F6 F 0.0472(5) 0.5840(13) 0.4141(5) 0.118(5) Uani 1 1 d . U . . .
F7 F 0.0969(6) 0.5978(14) 0.4965(7) 0.143(6) Uani 1 1 d . U . . .
F8 F 0.1183(5) 0.5361(14) 0.4045(6) 0.127(5) Uani 1 1 d . U . . .
F9 F 0.0892(7) 0.4727(13) 0.4559(6) 0.123(5) Uani 1 1 d . U . . .
F10 F 0.1291(6) 0.6574(15) 0.4390(7) 0.145(6) Uani 1 1 d . U . . .
P6 P 0.39054(19) 0.5556(5) 1.0488(2) 0.0754(17) Uani 1 1 d . . . . .
F11 F 0.4021(5) 0.5915(13) 1.0074(7) 0.128(6) Uani 1 1 d . . . . .
F12 F 0.3779(5) 0.5183(13) 1.0936(5) 0.113(5) Uani 1 1 d . . . . .
F13 F 0.4509(4) 0.5740(12) 1.0882(5) 0.106(5) Uani 1 1 d . . . . .
F14 F 0.3303(5) 0.5382(19) 1.0077(6) 0.173(10) Uani 1 1 d . . . . .
F15 F 0.4092(6) 0.4594(11) 1.0432(6) 0.108(5) Uani 1 1 d . . . . .
F16 F 0.3717(6) 0.6501(12) 1.0608(6) 0.116(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Pt1 Cu2 54.49(5) . . ?
Cu1 Pt1 Cu3 76.44(5) . . ?
Cu1 Pt1 Cu4 54.01(5) . . ?
Cu2 Pt1 Cu4 83.84(5) . . ?
Cu3 Pt1 Cu2 54.46(5) . . ?
Cu3 Pt1 Cu4 53.94(5) . . ?
P1 Pt1 Cu1 75.80(10) . . ?
P1 Pt1 Cu2 116.60(9) . . ?
P1 Pt1 Cu3 148.88(10) . . ?
P1 Pt1 Cu4 97.69(10) . . ?
P1 Pt1 P2 133.94(12) . . ?
P2 Pt1 Cu1 149.63(9) . . ?
P2 Pt1 Cu2 98.60(9) . . ?
P2 Pt1 Cu3 75.82(9) . . ?
P2 Pt1 Cu4 115.63(9) . . ?
C11 Pt1 Cu1 79.9(4) . . ?
C11 Pt1 Cu2 42.1(4) . . ?
C11 Pt1 Cu3 90.3(4) . . ?
C11 Pt1 Cu4 124.8(4) . . ?
C11 Pt1 P1 98.4(4) . . ?
C11 Pt1 P2 88.2(4) . . ?
C21 Pt1 Cu1 90.3(4) . . ?
C21 Pt1 Cu2 125.9(4) . . ?
C21 Pt1 Cu3 80.4(3) . . ?
C21 Pt1 Cu4 43.1(4) . . ?
C21 Pt1 P1 86.0(4) . . ?
C21 Pt1 P2 97.0(4) . . ?
C21 Pt1 C11 167.8(5) . . ?
Cu1 Pt2 Cu2 54.51(5) . . ?
Cu1 Pt2 Cu3 76.03(5) . . ?
Cu1 Pt2 Cu4 54.34(5) . . ?
Cu3 Pt2 Cu2 54.48(5) . . ?
Cu3 Pt2 Cu4 54.27(5) . . ?
Cu4 Pt2 Cu2 84.74(5) . . ?
P3 Pt2 Cu1 148.27(10) . . ?
P3 Pt2 Cu2 115.12(9) . . ?
P3 Pt2 Cu3 75.01(10) . . ?
P3 Pt2 Cu4 97.48(9) . . ?
P4 Pt2 Cu1 75.41(9) . . ?
P4 Pt2 Cu2 97.32(9) . . ?
P4 Pt2 Cu3 148.43(9) . . ?
P4 Pt2 Cu4 115.83(9) . . ?
P4 Pt2 P3 135.55(12) . . ?
C31 Pt2 Cu1 91.7(4) . . ?
C31 Pt2 Cu2 43.7(5) . . ?
C31 Pt2 Cu3 81.5(4) . . ?
C31 Pt2 Cu4 127.4(5) . . ?
C31 Pt2 P3 96.6(4) . . ?
C31 Pt2 P4 86.2(4) . . ?
C31 Pt2 C41 171.2(6) . . ?
C41 Pt2 Cu1 81.8(4) . . ?
C41 Pt2 Cu2 127.6(4) . . ?
C41 Pt2 Cu3 91.2(3) . . ?
C41 Pt2 Cu4 43.9(4) . . ?
C41 Pt2 P3 86.2(4) . . ?
C41 Pt2 P4 97.7(4) . . ?
Pt1 Cu1 Pt2 103.87(6) . . ?
Cu2 Cu1 Pt1 66.22(6) . . ?
Cu2 Cu1 Pt2 65.74(6) . . ?
Cu4 Cu1 Pt1 66.96(6) . . ?
Cu4 Cu1 Pt2 65.78(6) . . ?
Cu4 Cu1 Cu2 98.13(8) . . ?
N1 Cu1 Pt1 94.9(3) . . ?
N1 Cu1 Pt2 127.4(3) . . ?
N1 Cu1 Cu2 160.3(3) . . ?
N1 Cu1 Cu4 78.1(3) . . ?
N4 Cu1 Pt1 127.9(3) . . ?
N4 Cu1 Pt2 95.7(3) . . ?
N4 Cu1 Cu2 79.5(3) . . ?
N4 Cu1 Cu4 160.0(3) . . ?
N4 Cu1 N1 110.5(4) . . ?
Pt2 Cu2 Pt1 95.93(5) . . ?
Cu1 Cu2 Pt1 59.29(6) . . ?
Cu1 Cu2 Pt2 59.74(6) . . ?
Cu1 Cu2 Cu3 81.65(7) . . ?
Cu3 Cu2 Pt1 59.37(6) . . ?
Cu3 Cu2 Pt2 59.84(6) . . ?
C11 Cu2 Pt1 43.4(4) . . ?
C11 Cu2 Pt2 137.9(4) . . ?
C11 Cu2 Cu1 84.6(4) . . ?
C11 Cu2 Cu3 95.9(4) . . ?
C11 Cu2 C12 34.4(5) . . ?
C11 Cu2 C31 178.3(5) . . ?
C11 Cu2 C32 144.1(6) . . ?
C12 Cu2 Pt1 77.6(3) . . ?
C12 Cu2 Pt2 169.9(3) . . ?
C12 Cu2 Cu1 110.1(3) . . ?
C12 Cu2 Cu3 121.2(3) . . ?
C31 Cu2 Pt1 138.3(3) . . ?
C31 Cu2 Pt2 43.6(3) . . ?
C31 Cu2 Cu1 96.3(3) . . ?
C31 Cu2 Cu3 85.7(4) . . ?
C31 Cu2 C12 143.9(5) . . ?
C31 Cu2 C32 34.3(5) . . ?
C32 Cu2 Pt1 168.9(4) . . ?
C32 Cu2 Pt2 77.9(4) . . ?
C32 Cu2 Cu1 122.9(4) . . ?
C32 Cu2 Cu3 109.6(4) . . ?
C32 Cu2 C12 109.7(5) . . ?
Pt1 Cu3 Pt2 103.66(6) . . ?
Cu2 Cu3 Pt1 66.17(6) . . ?
Cu2 Cu3 Pt2 65.68(6) . . ?
Cu4 Cu3 Pt1 66.92(6) . . ?
Cu4 Cu3 Pt2 65.73(6) . . ?
Cu4 Cu3 Cu2 98.16(8) . . ?
N2 Cu3 Pt1 94.5(3) . . ?
N2 Cu3 Pt2 126.9(3) . . ?
N2 Cu3 Cu2 77.7(3) . . ?
N2 Cu3 Cu4 160.7(3) . . ?
N2 Cu3 N3 112.1(4) . . ?
N3 Cu3 Pt1 128.3(3) . . ?
N3 Cu3 Pt2 94.7(3) . . ?
N3 Cu3 Cu2 159.3(3) . . ?
N3 Cu3 Cu4 78.2(3) . . ?
Pt2 Cu4 Pt1 95.49(5) . . ?
Cu1 Cu4 Pt1 59.04(6) . . ?
Cu1 Cu4 Pt2 59.88(5) . . ?
Cu3 Cu4 Pt1 59.13(5) . . ?
Cu3 Cu4 Pt2 60.00(6) . . ?
Cu3 Cu4 Cu1 82.03(7) . . ?
C21 Cu4 Pt1 42.3(4) . . ?
C21 Cu4 Pt2 136.6(4) . . ?
C21 Cu4 Cu1 94.2(3) . . ?
C21 Cu4 Cu3 84.0(4) . . ?
C21 Cu4 C22 34.3(5) . . ?
C21 Cu4 C42 145.2(5) . . ?
C22 Cu4 Pt1 76.5(4) . . ?
C22 Cu4 Pt2 168.9(4) . . ?
C22 Cu4 Cu1 120.0(4) . . ?
C22 Cu4 Cu3 109.0(4) . . ?
C22 Cu4 C42 111.1(5) . . ?
C41 Cu4 Pt1 138.4(3) . . ?
C41 Cu4 Pt2 44.1(3) . . ?
C41 Cu4 Cu1 86.3(3) . . ?
C41 Cu4 Cu3 96.6(3) . . ?
C41 Cu4 C21 179.2(5) . . ?
C41 Cu4 C22 144.9(5) . . ?
C41 Cu4 C42 34.0(5) . . ?
C42 Cu4 Pt1 167.9(3) . . ?
C42 Cu4 Pt2 78.2(3) . . ?
C42 Cu4 Cu1 109.0(3) . . ?
C42 Cu4 Cu3 123.8(4) . . ?
C111 P1 Pt1 118.9(3) . . ?
C111 P1 C131 104.0(5) . . ?
C121 P1 Pt1 116.5(5) . . ?
C121 P1 C111 102.3(6) . . ?
C121 P1 C131 101.0(7) . . ?
C131 P1 Pt1 111.9(4) . . ?
C211 P2 Pt1 117.6(5) . . ?
C211 P2 C221 102.2(7) . . ?
C211 P2 C231 100.2(7) . . ?
C221 P2 Pt1 117.9(4) . . ?
C221 P2 C231 105.3(6) . . ?
C231 P2 Pt1 111.5(5) . . ?
C311 P3 Pt2 118.3(4) . . ?
C311 P3 C321 101.5(7) . . ?
C311 P3 C331 103.6(6) . . ?
C321 P3 Pt2 116.1(7) . . ?
C321 P3 C331 104.7(8) . . ?
C331 P3 Pt2 111.0(5) . . ?
C411 P4 Pt2 119.1(4) . . ?
C411 P4 C431 102.4(6) . . ?
C421 P4 Pt2 116.4(6) . . ?
C421 P4 C411 101.4(7) . . ?
C421 P4 C431 104.7(8) . . ?
C431 P4 Pt2 111.0(4) . . ?
C131 N1 Cu1 119.7(8) . . ?
C135 N1 Cu1 123.0(9) . . ?
C135 N1 C131 117.3(11) . . ?
C231 N2 Cu3 118.7(9) . . ?
C235 N2 Cu3 123.2(10) . . ?
C235 N2 C231 118.0(12) . . ?
C331 N3 Cu3 120.2(9) . . ?
C331 N3 C335 116.6(12) . . ?
C335 N3 Cu3 123.1(10) . . ?
C431 N4 Cu1 120.2(9) . . ?
C431 N4 C435 115.9(12) . . ?
C435 N4 Cu1 123.5(10) . . ?
Cu2 C11 Pt1 94.5(6) . . ?
C12 C11 Pt1 171.0(11) . . ?
C12 C11 Cu2 82.2(10) . . ?
C11 C12 Cu2 63.4(8) . . ?
C11 C12 C13 168.3(14) . . ?
C13 C12 Cu2 128.3(10) . . ?
C14 C13 C12 120.2(15) . . ?
C14 C13 C18 121.7(15) . . ?
C18 C13 C12 118.0(14) . . ?
C13 C14 C15 115.9(19) . . ?
C16 C15 C14 120.2(18) . . ?
C15 C16 F1 113.3(19) . . ?
C17 C16 F1 122(2) . . ?
C17 C16 C15 124.3(19) . . ?
C16 C17 C18 117(2) . . ?
C17 C18 C13 121.2(18) . . ?
Pt1 C21 Cu4 94.6(5) . . ?
C22 C21 Pt1 171.4(11) . . ?
C22 C21 Cu4 79.8(9) . . ?
C21 C22 Cu4 65.9(8) . . ?
C21 C22 C23 167.1(15) . . ?
C23 C22 Cu4 126.8(11) . . ?
C24 C23 C22 119.8(15) . . ?
C24 C23 C28 120.6(14) . . ?
C28 C23 C22 119.5(15) . . ?
C23 C24 C25 118.4(18) . . ?
C24 C25 C26 118.5(18) . . ?
F2 C26 C25 113.7(19) . . ?
C27 C26 F2 125(2) . . ?
C27 C26 C25 121.2(16) . . ?
C26 C27 C28 121(2) . . ?
C27 C28 C23 119.8(18) . . ?
Pt2 C31 Cu2 92.6(6) . . ?
C32 C31 Pt2 171.3(14) . . ?
C32 C31 Cu2 79.8(11) . . ?
C31 C32 Cu2 65.8(10) . . ?
C31 C32 C33 165.9(17) . . ?
C33 C32 Cu2 128.3(11) . . ?
C34 C33 C32 120.2(12) . . ?
C38 C33 C32 122.1(12) . . ?
C38 C33 C34 117.4(11) . . ?
C35 C34 C33 122.4(15) . . ?
C34 C35 C36 118.5(16) . . ?
F3 C36 C37 118.3(14) . . ?
C35 C36 F3 119.2(14) . . ?
C35 C36 C37 122.4(14) . . ?
C36 C37 C38 119.1(14) . . ?
C37 C38 C33 119.7(13) . . ?
Cu4 C41 Pt2 92.0(5) . . ?
C42 C41 Pt2 173.3(11) . . ?
C42 C41 Cu4 81.5(8) . . ?
C41 C42 Cu4 64.5(8) . . ?
C41 C42 C43 170.3(13) . . ?
C43 C42 Cu4 125.2(9) . . ?
C44 C43 C42 120.3(12) . . ?
C48 C43 C42 121.7(12) . . ?
C48 C43 C44 118.0(12) . . ?
C45 C44 C43 121.3(14) . . ?
C44 C45 C46 117.8(15) . . ?
C45 C46 F4 118.9(14) . . ?
C47 C46 F4 117.9(14) . . ?
C47 C46 C45 123.1(14) . . ?
C46 C47 C48 118.9(14) . . ?
C47 C48 C43 120.8(14) . . ?
C116 C111 P1 121.7(5) . . ?
C116 C111 C112 120.0 . . ?
C112 C111 P1 118.3(5) . . ?
C111 C116 C115 120.0 . . ?
C114 C115 C116 120.0 . . ?
C115 C114 C113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C113 C112 C111 120.0 . . ?
C122 C121 P1 120.7(11) . . ?
C126 C121 P1 122.2(11) . . ?
C126 C121 C122 116.9(14) . . ?
C123 C122 C121 124.2(15) . . ?
C122 C123 C124 119.4(16) . . ?
C123 C124 C125 118.1(15) . . ?
C126 C125 C124 118.5(15) . . ?
C121 C126 C125 122.8(15) . . ?
N1 C131 P1 114.4(9) . . ?
N1 C131 C132 123.2(13) . . ?
C132 C131 P1 122.4(12) . . ?
C131 C132 C133 117.9(15) . . ?
C134 C133 C132 119.3(14) . . ?
C133 C134 C135 119.4(15) . . ?
N1 C135 C134 122.8(14) . . ?
C212 C211 P2 122.2(12) . . ?
C216 C211 P2 123.7(12) . . ?
C216 C211 C212 113.5(14) . . ?
C213 C212 C211 122.4(16) . . ?
C212 C213 C214 119.0(17) . . ?
C215 C214 C213 121.8(16) . . ?
C216 C215 C214 118.4(15) . . ?
C215 C216 C211 124.9(16) . . ?
C222 C221 P2 119.6(10) . . ?
C222 C221 C226 117.2(12) . . ?
C226 C221 P2 123.0(10) . . ?
C221 C222 C223 121.6(14) . . ?
C224 C223 C222 120.1(15) . . ?
C225 C224 C223 117.8(14) . . ?
C226 C225 C224 121.6(15) . . ?
C225 C226 C221 121.7(14) . . ?
N2 C231 P2 115.0(9) . . ?
N2 C231 C232 119.1(12) . . ?
C232 C231 P2 125.9(12) . . ?
C233 C232 C231 121.9(14) . . ?
C234 C233 C232 119.0(13) . . ?
C233 C234 C235 118.0(14) . . ?
N2 C235 C234 123.8(14) . . ?
C312 C311 P3 121.9(11) . . ?
C316 C311 P3 118.1(11) . . ?
C316 C311 C312 120.0(13) . . ?
C311 C312 C313 118.6(16) . . ?
C314 C313 C312 120.8(17) . . ?
C313 C314 C315 121.6(15) . . ?
C314 C315 C316 117.5(15) . . ?
C311 C316 C315 121.3(14) . . ?
C322 C321 P3 120.1(14) . . ?
C326 C321 P3 119.2(13) . . ?
C326 C321 C322 120.5(16) . . ?
C321 C322 C323 117.3(19) . . ?
C324 C323 C322 121.1(19) . . ?
C323 C324 C325 121.9(19) . . ?
C324 C325 C326 119.9(19) . . ?
C321 C326 C325 119.3(18) . . ?
N3 C331 P3 114.4(10) . . ?
N3 C331 C332 125.4(15) . . ?
C332 C331 P3 120.2(14) . . ?
C331 C332 C333 117.2(16) . . ?
C334 C333 C332 117.1(13) . . ?
C335 C334 C333 119.6(15) . . ?
N3 C335 C334 124.1(15) . . ?
C412 C411 P4 116.4(10) . . ?
C416 C411 P4 124.5(11) . . ?
C416 C411 C412 119.1(12) . . ?
C413 C412 C411 120.2(13) . . ?
C414 C413 C412 121.3(15) . . ?
C413 C414 C415 119.6(15) . . ?
C414 C415 C416 120.5(15) . . ?
C411 C416 C415 119.3(15) . . ?
C422 C421 P4 117.2(13) . . ?
C426 C421 P4 125.5(15) . . ?
C426 C421 C422 117.4(18) . . ?
C423 C422 C421 119.6(19) . . ?
C422 C423 C424 120(2) . . ?
C425 C424 C423 118.3(19) . . ?
C424 C425 C426 121(2) . . ?
C421 C426 C425 124(2) . . ?
N4 C431 P4 114.0(9) . . ?
N4 C431 C432 124.7(13) . . ?
C432 C431 P4 121.2(12) . . ?
C431 C432 C433 116.2(16) . . ?
C434 C433 C432 119.2(15) . . ?
C435 C434 C433 117.7(15) . . ?
N4 C435 C434 126.2(16) . . ?
Cl1S C1S Cl2S 116(3) . . ?
Cl3S C2S Cl4S 113(3) . . ?
F5 P5 F6 178.3(10) . . ?
F5 P5 F8 92.6(11) . . ?
F5 P5 F10 84.5(10) . . ?
F6 P5 F8 88.8(8) . . ?
F6 P5 F10 96.7(10) . . ?
F7 P5 F5 87.3(11) . . ?
F7 P5 F6 91.2(9) . . ?
F7 P5 F8 178.8(12) . . ?
F7 P5 F9 90.0(11) . . ?
F7 P5 F10 104.0(13) . . ?
F9 P5 F5 94.9(11) . . ?
F9 P5 F6 84.2(10) . . ?
F9 P5 F8 88.9(11) . . ?
F9 P5 F10 166.0(13) . . ?
F10 P5 F8 77.1(10) . . ?
F11 P6 F12 179.2(11) . . ?
F11 P6 F13 89.1(8) . . ?
F11 P6 F14 89.0(10) . . ?
F11 P6 F15 91.5(10) . . ?
F11 P6 F16 95.3(11) . . ?
F13 P6 F12 90.9(7) . . ?
F13 P6 F14 178.1(11) . . ?
F13 P6 F16 92.1(9) . . ?
F14 P6 F12 91.0(10) . . ?
F14 P6 F16 88.2(10) . . ?
F15 P6 F12 89.3(9) . . ?
F15 P6 F13 86.4(9) . . ?
F15 P6 F14 93.6(11) . . ?
F15 P6 F16 172.9(10) . . ?
F16 P6 F12 83.8(9) . . ?
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 Cu1 2.7371(19) . ?
Pt1 Cu2 2.9135(19) . ?
Pt1 Cu3 2.7406(19) . ?
Pt1 Cu4 2.9373(19) . ?
Pt1 P1 2.338(3) . ?
Pt1 P2 2.342(3) . ?
Pt1 C11 2.009(15) . ?
Pt1 C21 1.983(13) . ?
Pt2 Cu1 2.7493(19) . ?
Pt2 Cu2 2.9019(19) . ?
Pt2 Cu3 2.7535(19) . ?
Pt2 Cu4 2.8985(19) . ?
Pt2 P3 2.339(3) . ?
Pt2 P4 2.328(3) . ?
Pt2 C31 2.005(11) . ?
Pt2 C41 2.020(11) . ?
Cu1 Cu2 2.592(2) . ?
Cu1 Cu4 2.583(2) . ?
Cu1 N1 2.063(10) . ?
Cu1 N4 2.055(10) . ?
Cu2 Cu3 2.592(2) . ?
Cu2 C11 1.958(15) . ?
Cu2 C12 2.170(13) . ?
Cu2 C31 2.009(16) . ?
Cu2 C32 2.167(17) . ?
Cu3 Cu4 2.581(2) . ?
Cu3 N2 2.049(12) . ?
Cu3 N3 2.064(11) . ?
Cu4 C21 2.014(13) . ?
Cu4 C22 2.171(14) . ?
Cu4 C41 2.009(13) . ?
Cu4 C42 2.202(13) . ?
P1 C111 1.833(7) . ?
P1 C121 1.822(15) . ?
P1 C131 1.851(14) . ?
P2 C211 1.791(16) . ?
P2 C221 1.822(12) . ?
P2 C231 1.830(14) . ?
P3 C311 1.812(13) . ?
P3 C321 1.859(16) . ?
P3 C331 1.866(16) . ?
P4 C411 1.818(12) . ?
P4 C421 1.815(18) . ?
P4 C431 1.871(13) . ?
F1 C16 1.41(2) . ?
F2 C26 1.352(19) . ?
F3 C36 1.370(16) . ?
F4 C46 1.389(17) . ?
N1 C131 1.342(17) . ?
N1 C135 1.340(17) . ?
N2 C231 1.374(19) . ?
N2 C235 1.343(17) . ?
N3 C331 1.31(2) . ?
N3 C335 1.348(17) . ?
N4 C431 1.321(18) . ?
N4 C435 1.327(19) . ?
C11 C12 1.239(19) . ?
C12 C13 1.453(19) . ?
C13 C14 1.35(2) . ?
C13 C18 1.40(2) . ?
C14 C15 1.43(3) . ?
C15 C16 1.38(3) . ?
C16 C17 1.31(3) . ?
C17 C18 1.40(2) . ?
C21 C22 1.244(18) . ?
C22 C23 1.460(18) . ?
C23 C24 1.37(2) . ?
C23 C28 1.39(2) . ?
C24 C25 1.38(2) . ?
C25 C26 1.43(3) . ?
C26 C27 1.29(3) . ?
C27 C28 1.36(2) . ?
C31 C32 1.241(18) . ?
C32 C33 1.434(18) . ?
C33 C34 1.415(19) . ?
C33 C38 1.40(2) . ?
C34 C35 1.34(2) . ?
C35 C36 1.36(2) . ?
C36 C37 1.38(2) . ?
C37 C38 1.38(2) . ?
C41 C42 1.246(17) . ?
C42 C43 1.413(18) . ?
C43 C44 1.394(18) . ?
C43 C48 1.39(2) . ?
C44 C45 1.37(2) . ?
C45 C46 1.37(2) . ?
C46 C47 1.35(2) . ?
C47 C48 1.37(2) . ?
C111 C116 1.3900 . ?
C111 C112 1.3900 . ?
C116 C115 1.3900 . ?
C115 C114 1.3900 . ?
C114 C113 1.3900 . ?
C113 C112 1.3900 . ?
C121 C122 1.37(2) . ?
C121 C126 1.36(2) . ?
C122 C123 1.36(2) . ?
C123 C124 1.39(2) . ?
C124 C125 1.44(2) . ?
C125 C126 1.38(2) . ?
C131 C132 1.367(18) . ?
C132 C133 1.40(2) . ?
C133 C134 1.35(2) . ?
C134 C135 1.373(19) . ?
C211 C212 1.44(2) . ?
C211 C216 1.41(2) . ?
C212 C213 1.37(2) . ?
C213 C214 1.38(2) . ?
C214 C215 1.36(2) . ?
C215 C216 1.35(2) . ?
C221 C222 1.33(2) . ?
C221 C226 1.393(19) . ?
C222 C223 1.421(19) . ?
C223 C224 1.37(2) . ?
C224 C225 1.36(2) . ?
C225 C226 1.36(2) . ?
C231 C232 1.383(19) . ?
C232 C233 1.37(2) . ?
C233 C234 1.36(2) . ?
C234 C235 1.384(19) . ?
C311 C312 1.37(2) . ?
C311 C316 1.36(2) . ?
C312 C313 1.42(2) . ?
C313 C314 1.34(3) . ?
C314 C315 1.37(2) . ?
C315 C316 1.42(2) . ?
C321 C322 1.36(2) . ?
C321 C326 1.34(2) . ?
C322 C323 1.41(3) . ?
C323 C324 1.29(3) . ?
C324 C325 1.30(3) . ?
C325 C326 1.39(2) . ?
C331 C332 1.37(2) . ?
C332 C333 1.44(2) . ?
C333 C334 1.37(2) . ?
C334 C335 1.36(2) . ?
C411 C412 1.41(2) . ?
C411 C416 1.36(2) . ?
C412 C413 1.359(19) . ?
C413 C414 1.36(2) . ?
C414 C415 1.36(3) . ?
C415 C416 1.42(2) . ?
C421 C422 1.40(3) . ?
C421 C426 1.34(2) . ?
C422 C423 1.36(3) . ?
C423 C424 1.43(3) . ?
C424 C425 1.32(3) . ?
C425 C426 1.35(3) . ?
C431 C432 1.40(2) . ?
C432 C433 1.42(2) . ?
C433 C434 1.37(2) . ?
C434 C435 1.36(2) . ?
Cl1S C1S 1.60(4) . ?
Cl2S C1S 1.79(4) . ?
Cl3S C2S 1.68(4) . ?
Cl4S C2S 1.72(5) . ?
P5 F5 1.536(14) . ?
P5 F6 1.545(13) . ?
P5 F7 1.51(2) . ?
P5 F8 1.65(2) . ?
P5 F9 1.522(18) . ?
P5 F10 1.55(2) . ?
P6 F11 1.494(19) . ?
P6 F12 1.612(17) . ?
P6 F13 1.567(12) . ?
P6 F14 1.575(14) . ?
P6 F15 1.538(16) . ?
P6 F16 1.579(17) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 379.3 0.0 ?
2 0.000 0.500 0.000 379.3 0.0 ?
3 0.229 0.141 0.733 18.1 0.0 ?
4 0.229 0.359 0.233 18.1 0.0 ?
5 0.500 0.000 1.000 364.6 0.0 ?
6 0.500 0.500 0.500 364.6 0.0 ?
7 0.459 0.111 0.639 7.2 0.6 ?
8 0.459 0.389 0.139 7.2 0.6 ?
9 0.541 0.611 0.861 7.2 0.6 ?
10 0.541 0.889 0.361 7.2 0.6 ?
11 0.771 0.641 0.767 18.1 0.0 ?
12 0.771 0.859 0.267 18.1 0.0 ?
