#------------------------------------------------------------------------------
#$Date: 2019-10-28 05:30:06 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219722 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/45/4514537.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_4514537
loop_
_publ_author_name
'Kang, Jiajia'
'Ni, Jun'
'Su, Mengmeng'
'Li, Yanqin'
'Zhang, Jianjun'
'Zhou, Huajun'
'Chen, Zhong-Ning'
_publ_section_title
;
 Facile and Equipment-Free Data Encryption and Decryption by
 Self-Encrypting Pt(II) Complex.
;
_journal_issue                   14
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              13350
_journal_page_last               13358
_journal_paper_doi               10.1021/acsami.8b21221
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C75.5 H68 Br4 N4 Pt2 Si4'
_chemical_formula_weight         1853.52
_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_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.0170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.9417(3)
_cell_length_b                   13.4799(2)
_cell_length_c                   27.8170(4)
_cell_measurement_reflns_used    5548
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.35
_cell_volume                     7385.14(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29352
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    6.057
_exptl_absorpt_correction_T_max  0.485
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3604
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.081
_refine_diff_density_min         -2.387
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         12932
_refine_ls_number_restraints     307
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0470P)²+34.8221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                9852
_reflns_number_total             12932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am8b21221_si_014.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C75.50 H68 Br4 N4 Pt2 Si4'
_cod_database_code               4514537
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br4' Br -0.0927(6) 1.0296(6) 0.3192(4) 0.141(8) Uani 0.129(3) 1 d PD A 1
Br4A Br -0.28671(6) 0.78784(8) 0.33290(4) 0.0459(4) Uani 0.871(3) 1 d P A 2
Br1 Br 0.29021(8) 0.99045(9) 0.56634(5) 0.0766(4) Uani 1 1 d . . .
Br3 Br 0.34296(8) 0.85013(12) 0.32704(5) 0.0885(5) Uani 1 1 d . . .
C1 C 0.4808(5) 0.5301(6) 0.7676(3) 0.036(2) Uani 1 1 d . . .
H1A H 0.4673 0.5375 0.7331 0.054 Uiso 1 1 calc R . .
H1B H 0.5294 0.5316 0.7752 0.054 Uiso 1 1 calc R . .
H1C H 0.4621 0.5834 0.7842 0.054 Uiso 1 1 calc R . .
C2 C 0.4805(5) 0.3058(6) 0.7531(3) 0.042(2) Uani 1 1 d . . .
H2A H 0.4596 0.2450 0.7609 0.063 Uiso 1 1 calc R . .
H2B H 0.5289 0.3006 0.7618 0.063 Uiso 1 1 calc R . .
H2C H 0.4692 0.3184 0.7188 0.063 Uiso 1 1 calc R . .
C3 C 0.4729(5) 0.3935(7) 0.8542(3) 0.040(2) Uani 1 1 d . . .
H3A H 0.4542 0.4469 0.8708 0.060 Uiso 1 1 calc R . .
H3B H 0.5214 0.3939 0.8625 0.060 Uiso 1 1 calc R . .
H3C H 0.4554 0.3315 0.8638 0.060 Uiso 1 1 calc R . .
C4 C 0.3553(4) 0.4094(6) 0.7735(3) 0.0283(19) Uani 1 1 d . . .
C5 C 0.2941(4) 0.4077(5) 0.7642(3) 0.0247(18) Uani 1 1 d . . .
C6 C 0.1852(4) 0.4848(6) 0.7317(3) 0.0223(17) Uani 1 1 d . . .
H6 H 0.2092 0.5405 0.7244 0.027 Uiso 1 1 calc R . .
C7 C 0.2216(4) 0.4038(6) 0.7535(3) 0.0267(18) Uani 1 1 d . . .
C8 C 0.1848(4) 0.3213(6) 0.7642(3) 0.029(2) Uani 1 1 d . . .
H8 H 0.2073 0.2658 0.7786 0.035 Uiso 1 1 calc R . .
C9 C 0.1147(4) 0.3217(6) 0.7534(3) 0.0281(19) Uani 1 1 d . . .
H9 H 0.0899 0.2666 0.7605 0.034 Uiso 1 1 calc R . .
C10 C 0.0815(4) 0.4055(6) 0.7319(3) 0.0269(19) Uani 1 1 d . . .
C11 C 0.0074(4) 0.4143(6) 0.7198(3) 0.0249(18) Uani 1 1 d . . .
C12 C -0.0388(4) 0.3430(6) 0.7310(3) 0.030(2) Uani 1 1 d . . .
H12 H -0.0233 0.2845 0.7466 0.036 Uiso 1 1 calc R . .
C13 C -0.1076(5) 0.3603(7) 0.7188(3) 0.038(2) Uani 1 1 d . . .
H13 H -0.1387 0.3135 0.7262 0.046 Uiso 1 1 calc R . .
C14 C -0.1305(4) 0.4484(6) 0.6951(3) 0.0256(18) Uani 1 1 d . . .
C15 C -0.0814(4) 0.5160(6) 0.6858(3) 0.0235(18) Uani 1 1 d . . .
H15 H -0.0957 0.5747 0.6698 0.028 Uiso 1 1 calc R . .
C16 C -0.2008(4) 0.4732(6) 0.6816(3) 0.0286(19) Uani 1 1 d . . .
C17 C -0.2594(5) 0.4949(6) 0.6694(3) 0.035(2) Uani 1 1 d . . .
C18 C -0.3479(8) 0.5511(12) 0.5785(3) 0.109(5) Uani 1 1 d DU . .
H18A H -0.3179 0.6047 0.5736 0.163 Uiso 1 1 calc R . .
H18B H -0.3932 0.5672 0.5634 0.163 Uiso 1 1 calc R . .
H18C H -0.3333 0.4917 0.5641 0.163 Uiso 1 1 calc R . .
C19 C -0.3711(8) 0.6350(9) 0.6814(5) 0.103(5) Uani 1 1 d DU . .
H19A H -0.3417 0.6906 0.6792 0.154 Uiso 1 1 calc R . .
H19B H -0.3673 0.6141 0.7147 0.154 Uiso 1 1 calc R . .
H19C H -0.4172 0.6538 0.6696 0.154 Uiso 1 1 calc R . .
C20 C -0.4057(6) 0.4264(9) 0.6500(5) 0.089(4) Uani 1 1 d DU . .
H20A H -0.3945 0.3712 0.6310 0.133 Uiso 1 1 calc R . .
H20B H -0.4515 0.4471 0.6386 0.133 Uiso 1 1 calc R . .
H20C H -0.4016 0.4071 0.6836 0.133 Uiso 1 1 calc R . .
C21 C 0.1329(4) 0.6944(6) 0.6848(3) 0.0239(18) Uani 1 1 d . B .
C22 C 0.1799(4) 0.7495(6) 0.6824(3) 0.0261(19) Uani 1 1 d . . .
C23 C 0.2326(4) 0.8204(6) 0.6779(3) 0.0281(19) Uani 1 1 d . . .
C24 C 0.2356(5) 0.8631(6) 0.6322(3) 0.036(2) Uani 1 1 d . . .
H24 H 0.2037 0.8470 0.6053 0.044 Uiso 1 1 calc R . .
C25 C 0.2876(5) 0.9301(6) 0.6283(3) 0.037(2) Uani 1 1 d . . .
C26 C 0.3352(5) 0.9568(7) 0.6665(4) 0.045(3) Uani 1 1 d . . .
H26 H 0.3691 1.0023 0.6627 0.054 Uiso 1 1 calc R . .
C27 C 0.3318(5) 0.9142(7) 0.7109(4) 0.050(3) Uani 1 1 d . . .
H27 H 0.3643 0.9310 0.7374 0.060 Uiso 1 1 calc R . .
C28 C 0.2812(4) 0.8469(7) 0.7174(3) 0.037(2) Uani 1 1 d . . .
H28 H 0.2797 0.8198 0.7479 0.045 Uiso 1 1 calc R . .
C29 C -0.0037(4) 0.7047(6) 0.6609(3) 0.0282(19) Uani 1 1 d . B .
C30 C -0.0469(4) 0.7643(6) 0.6447(3) 0.034(2) Uani 1 1 d D . .
C31 C -0.0963(4) 0.8427(6) 0.6335(4) 0.055(3) Uani 0.731(4) 1 d PGDU B 1
C32 C -0.0842(4) 0.9393(7) 0.6501(3) 0.059(3) Uani 0.731(4) 1 d PGU B 1
H32A H -0.0414 0.9571 0.6660 0.071 Uiso 0.731(4) 1 calc PR B 1
C33 C -0.1361(5) 1.0092(6) 0.6428(4) 0.067(3) Uani 0.731(4) 1 d PGU B 1
C34 C -0.2000(4) 0.9825(7) 0.6189(4) 0.076(3) Uani 0.731(4) 1 d PGU B 1
H34A H -0.2347 1.0292 0.6141 0.091 Uiso 0.731(4) 1 calc PR B 1
C35 C -0.2122(4) 0.8859(8) 0.6023(4) 0.073(3) Uani 0.731(4) 1 d PGDU B 1
C36 C -0.1603(5) 0.8160(6) 0.6096(4) 0.062(3) Uani 0.731(4) 1 d PGU B 1
H36A H -0.1684 0.7514 0.5985 0.075 Uiso 0.731(4) 1 calc PR B 1
Br2A Br -0.13306(14) 1.12819(17) 0.66184(11) 0.0692(9) Uani 0.460(2) 1 d P B 1
Br2 Br -0.2891(2) 0.8857(3) 0.56866(18) 0.0717(16) Uani 0.2704(13) 1 d PD B 1
C31' C -0.1079(11) 0.821(2) 0.6252(12) 0.058(4) Uani 0.269(4) 1 d PGDU B 2
C32' C -0.0946(10) 0.921(2) 0.6193(10) 0.062(3) Uani 0.269(4) 1 d PGU B 2
H32B H -0.0509 0.9456 0.6286 0.074 Uiso 0.269(4) 1 calc PR B 2
C33' C -0.1466(14) 0.9848(17) 0.5997(11) 0.068(4) Uani 0.269(4) 1 d PGU B 2
C34' C -0.2120(12) 0.948(2) 0.5859(10) 0.069(4) Uani 0.269(4) 1 d PGU B 2
H34B H -0.2468 0.9908 0.5727 0.083 Uiso 0.269(4) 1 calc PR B 2
C35' C -0.2253(10) 0.848(2) 0.5917(11) 0.066(4) Uani 0.269(4) 1 d PGU B 2
H35A H -0.2691 0.8237 0.5825 0.080 Uiso 0.269(4) 1 calc PR B 2
C36' C -0.1733(14) 0.7846(17) 0.6114(14) 0.063(4) Uani 0.269(4) 1 d PGU B 2
H36B H -0.1822 0.7176 0.6153 0.076 Uiso 0.269(4) 1 calc PR B 2
Br2' Br -0.1259(3) 1.1229(3) 0.5903(3) 0.099(3) Uani 0.269(4) 1 d P B 2
C37 C 0.4906(5) 0.3353(9) 0.5294(5) 0.074(4) Uani 1 1 d . . .
H37A H 0.4791 0.3564 0.4962 0.111 Uiso 1 1 calc R . .
H37B H 0.5370 0.3137 0.5353 0.111 Uiso 1 1 calc R . .
H37C H 0.4847 0.3896 0.5507 0.111 Uiso 1 1 calc R . .
C38 C 0.4434(6) 0.1274(9) 0.4992(4) 0.078(4) Uani 1 1 d . . .
H38A H 0.4134 0.0746 0.5051 0.117 Uiso 1 1 calc R . .
H38B H 0.4894 0.1038 0.5046 0.117 Uiso 1 1 calc R . .
H38C H 0.4319 0.1496 0.4661 0.117 Uiso 1 1 calc R . .
C39 C 0.4534(5) 0.1902(7) 0.6054(3) 0.048(3) Uani 1 1 d . . .
H39A H 0.4468 0.2445 0.6265 0.072 Uiso 1 1 calc R . .
H39B H 0.4996 0.1678 0.6125 0.072 Uiso 1 1 calc R . .
H39C H 0.4235 0.1368 0.6105 0.072 Uiso 1 1 calc R . .
C40 C 0.3456(4) 0.2743(6) 0.5293(3) 0.031(2) Uani 1 1 d . . .
C41 C 0.2868(4) 0.2951(6) 0.5200(3) 0.0259(19) Uani 1 1 d . . .
C42 C 0.1832(4) 0.3913(6) 0.4860(3) 0.0224(17) Uani 1 1 d . . .
H42 H 0.2106 0.4438 0.4793 0.027 Uiso 1 1 calc R . .
C43 C 0.2139(4) 0.3071(6) 0.5091(3) 0.0253(18) Uani 1 1 d . . .
C44 C 0.1714(4) 0.2317(6) 0.5207(3) 0.032(2) Uani 1 1 d . . .
H44 H 0.1897 0.1753 0.5370 0.039 Uiso 1 1 calc R . .
C45 C 0.1024(4) 0.2411(6) 0.5079(3) 0.034(2) Uani 1 1 d . . .
H45 H 0.0739 0.1908 0.5154 0.041 Uiso 1 1 calc R . .
C46 C 0.0755(4) 0.3248(6) 0.4840(3) 0.0232(18) Uani 1 1 d . . .
C47 C 0.0023(4) 0.3410(6) 0.4681(3) 0.0285(19) Uani 1 1 d . . .
C48 C -0.0468(4) 0.2736(6) 0.4766(3) 0.031(2) Uani 1 1 d . . .
H48 H -0.0339 0.2143 0.4925 0.037 Uiso 1 1 calc R . .
C49 C -0.1144(4) 0.2933(6) 0.4619(3) 0.035(2) Uani 1 1 d . . .
H49 H -0.1472 0.2485 0.4684 0.043 Uiso 1 1 calc R . .
C50 C -0.1331(4) 0.3808(6) 0.4370(3) 0.030(2) Uani 1 1 d . . .
C51 C -0.0812(4) 0.4470(6) 0.4292(3) 0.0263(19) Uani 1 1 d . . .
H51 H -0.0930 0.5063 0.4129 0.032 Uiso 1 1 calc R . .
C52 C -0.2037(5) 0.4056(7) 0.4210(3) 0.035(2) Uani 1 1 d . . .
C53 C -0.2623(5) 0.4179(6) 0.4092(3) 0.034(2) Uani 1 1 d . . .
C54 C -0.3741(5) 0.5518(7) 0.3600(3) 0.044(2) Uani 1 1 d . . .
H54A H -0.3546 0.6038 0.3812 0.066 Uiso 1 1 calc R . .
H54B H -0.4224 0.5603 0.3530 0.066 Uiso 1 1 calc R . .
H54C H -0.3555 0.5543 0.3302 0.066 Uiso 1 1 calc R . .
C55 C -0.3820(6) 0.3287(9) 0.3469(6) 0.115(7) Uani 1 1 d . . .
H55A H -0.3534 0.3264 0.3222 0.173 Uiso 1 1 calc R . .
H55B H -0.4282 0.3395 0.3320 0.173 Uiso 1 1 calc R . .
H55C H -0.3788 0.2669 0.3643 0.173 Uiso 1 1 calc R . .
C56 C -0.3970(7) 0.4250(12) 0.4442(5) 0.111(6) Uani 1 1 d . . .
H56A H -0.3922 0.3594 0.4578 0.167 Uiso 1 1 calc R . .
H56B H -0.4443 0.4404 0.4352 0.167 Uiso 1 1 calc R . .
H56C H -0.3764 0.4721 0.4680 0.167 Uiso 1 1 calc R . .
C57 C 0.1456(5) 0.6007(6) 0.4353(3) 0.0299(19) Uani 1 1 d . . .
C58 C 0.1959(5) 0.6507(6) 0.4361(3) 0.032(2) Uani 1 1 d . . .
C59 C 0.2528(4) 0.7166(6) 0.4348(3) 0.032(2) Uani 1 1 d . . .
C60 C 0.2709(5) 0.7430(6) 0.3894(3) 0.036(2) Uani 1 1 d . . .
H60 H 0.2478 0.7161 0.3607 0.043 Uiso 1 1 calc R . .
C61 C 0.3238(5) 0.8101(6) 0.3884(4) 0.038(2) Uani 1 1 d . . .
C62 C 0.3593(4) 0.8500(6) 0.4305(4) 0.042(2) Uani 1 1 d . . .
H62 H 0.3942 0.8952 0.4293 0.051 Uiso 1 1 calc R . .
C63 C 0.3417(5) 0.8214(7) 0.4745(4) 0.044(2) Uani 1 1 d . . .
H63 H 0.3657 0.8465 0.5033 0.053 Uiso 1 1 calc R . .
C64 C 0.2899(5) 0.7570(7) 0.4762(4) 0.043(2) Uani 1 1 d . . .
H64 H 0.2790 0.7394 0.5064 0.052 Uiso 1 1 calc R . .
C65 C 0.0092(4) 0.6263(6) 0.4058(3) 0.030(2) Uani 1 1 d . . .
C66 C -0.0293(5) 0.6887(7) 0.3862(3) 0.035(2) Uani 1 1 d . . .
C67 C -0.0784(3) 0.7624(4) 0.3619(2) 0.042(2) Uani 1 1 d G . .
C68 C -0.1474(3) 0.7456(4) 0.3609(2) 0.044(3) Uani 1 1 d G A .
H68 H -0.1619 0.6901 0.3763 0.052 Uiso 1 1 calc R . .
C69 C -0.1947(2) 0.8117(5) 0.3369(2) 0.043(2) Uani 1 1 d G . .
C70 C -0.1731(3) 0.8946(4) 0.3139(2) 0.055(3) Uani 1 1 d GD A .
H70 H -0.2057 0.9403 0.2973 0.066 Uiso 1 1 d R . .
C71 C -0.1041(3) 0.9114(4) 0.3149(2) 0.057(3) Uani 1 1 d GD . .
C72 C -0.0568(2) 0.8453(5) 0.3389(2) 0.047(3) Uani 1 1 d G A .
H72 H -0.0106 0.8565 0.3395 0.056 Uiso 1 1 calc RD . .
N1 N 0.1175(3) 0.4860(4) 0.7210(2) 0.0222(15) Uani 1 1 d . B .
N2 N -0.0155(3) 0.5009(4) 0.6984(2) 0.0217(15) Uani 1 1 d . B .
N3 N 0.1165(3) 0.3996(5) 0.4733(2) 0.0230(15) Uani 1 1 d . . .
N4 N -0.0151(3) 0.4272(5) 0.4445(2) 0.0217(14) Uani 1 1 d . . .
Pt1 Pt 0.058918(15) 0.60257(2) 0.689237(11) 0.02011(9) Uani 1 1 d . . .
Pt2 Pt 0.065352(16) 0.51966(2) 0.437598(11) 0.02296(9) Uani 1 1 d . . .
Si1 Si 0.44885(11) 0.40978(16) 0.78751(8) 0.0258(5) Uani 1 1 d . . .
Si2 Si -0.34643(14) 0.5314(2) 0.64404(11) 0.0510(8) Uani 1 1 d D . .
Si3 Si 0.43470(13) 0.23193(19) 0.54109(9) 0.0344(6) Uani 1 1 d . . .
Si4 Si -0.35441(13) 0.43096(19) 0.38956(11) 0.0400(6) Uani 1 1 d . . .
C80 C -0.1070(6) 1.0353(10) 0.5061(5) 0.072(4) Uani 0.50 1 d PGDU . 1
H80 H -0.1505 1.0500 0.5150 0.087 Uiso 0.50 1 d PR . 1
C81 C -0.1020(7) 1.0213(10) 0.4573(5) 0.069(4) Uani 0.50 1 d PGDU . 1
H81 H -0.1418 1.0264 0.4330 0.083 Uiso 0.50 1 d PR . 1
C82 C -0.0395(9) 0.9998(12) 0.4436(5) 0.075(4) Uani 0.50 1 d PGDU . 1
H82A H -0.0361 0.9900 0.4099 0.090 Uiso 0.50 1 d PR . 1
C83 C 0.0181(7) 0.9923(18) 0.4787(6) 0.074(4) Uani 0.50 1 d PGDU . 1
H83 H 0.0613 0.9775 0.4693 0.088 Uiso 0.50 1 d PR . 1
C84 C 0.0131(6) 1.0064(18) 0.5276(6) 0.069(4) Uani 0.50 1 d PGDU . 1
H84 H 0.0529 1.0013 0.5518 0.083 Uiso 0.50 1 d PR . 1
C85 C -0.0494(8) 1.0279(12) 0.5412(4) 0.080(4) Uani 0.50 1 d PGDU . 1
C86 C -0.0560(13) 1.0322(14) 0.5924(5) 0.129(7) Uani 0.50 1 d PDU C 1
H86A H -0.0121 1.0251 0.6119 0.194 Uiso 0.50 1 calc PR C 1
H86B H -0.0851 0.9794 0.5999 0.194 Uiso 0.50 1 calc PR C 1
H86C H -0.0754 1.0948 0.5994 0.194 Uiso 0.50 1 calc PR C 1
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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
C5 C4 Si1 179.0(8) . .
C4 C5 C7 179.0(9) . .
N1 C6 C7 123.1(7) . .
C8 C7 C6 117.6(8) . .
C8 C7 C5 122.3(7) . .
C6 C7 C5 120.1(7) . .
C9 C8 C7 120.0(8) . .
C8 C9 C10 119.4(8) . .
N1 C10 C9 120.7(7) . .
N1 C10 C11 115.5(7) . .
C9 C10 C11 123.8(7) . .
N2 C11 C12 120.0(7) . .
N2 C11 C10 115.3(7) . .
C12 C11 C10 124.6(7) . .
C13 C12 C11 119.6(8) . .
C12 C13 C14 119.8(8) . .
C15 C14 C13 117.2(7) . .
C15 C14 C16 119.0(7) . .
C13 C14 C16 123.7(8) . .
N2 C15 C14 123.3(7) . .
C17 C16 C14 178.6(10) . .
C16 C17 Si2 173.7(8) . .
C22 C21 Pt1 178.4(7) . .
C21 C22 C23 175.9(9) . .
C28 C23 C24 119.1(8) . .
C28 C23 C22 121.9(8) . .
C24 C23 C22 119.0(8) . .
C25 C24 C23 118.3(9) . .
C26 C25 C24 123.3(9) . .
C26 C25 Br1 118.5(7) . .
C24 C25 Br1 118.2(7) . .
C25 C26 C27 117.8(9) . .
C26 C27 C28 121.9(9) . .
C27 C28 C23 119.7(9) . .
C30 C29 Pt1 174.6(8) . .
C29 C30 C31 170.5(9) . .
C29 C30 C31' 169.4(16) . .
C31 C30 C31' 16.5(15) . .
C32 C31 C36 120.0 . .
C32 C31 C30 122.4(8) . .
C36 C31 C30 117.3(8) . .
C33 C32 C31 120.0 . .
C32 C33 C34 120.0 . .
C32 C33 Br2A 127.6(6) . .
C34 C33 Br2A 112.4(6) . .
C33 C34 C35 120.0 . .
C36 C35 C34 120.0 . .
C36 C35 Br2 132.7(7) . .
C34 C35 Br2 106.6(7) . .
C35 C36 C31 120.0 . .
C32' C31' C36' 120.0 . .
C32' C31' C30 113(2) . .
C36' C31' C30 127(2) . .
C33' C32' C31' 120.0 . .
C32' C33' C34' 120.0 . .
C32' C33' Br2' 119.0(16) . .
C34' C33' Br2' 121.0(16) . .
C33' C34' C35' 120.0 . .
C36' C35' C34' 120.0 . .
C35' C36' C31' 120.0 . .
C41 C40 Si3 175.2(8) . .
C40 C41 C43 172.8(9) . .
N3 C42 C43 122.7(7) . .
C44 C43 C42 117.4(8) . .
C44 C43 C41 119.9(7) . .
C42 C43 C41 122.8(7) . .
C45 C44 C43 119.7(8) . .
C44 C45 C46 120.0(8) . .
N3 C46 C45 120.7(7) . .
N3 C46 C47 115.2(7) . .
C45 C46 C47 124.1(8) . .
N4 C47 C48 120.8(8) . .
N4 C47 C46 116.2(7) . .
C48 C47 C46 123.1(8) . .
C49 C48 C47 120.7(8) . .
C48 C49 C50 119.3(8) . .
C49 C50 C51 117.9(8) . .
C49 C50 C52 121.5(8) . .
C51 C50 C52 120.6(8) . .
N4 C51 C50 122.1(8) . .
C53 C52 C50 174.4(10) . .
C52 C53 Si4 177.2(9) . .
C58 C57 Pt2 177.2(8) . .
C57 C58 C59 175.4(9) . .
C64 C59 C60 117.9(8) . .
C64 C59 C58 122.9(8) . .
C60 C59 C58 119.2(8) . .
C61 C60 C59 118.8(9) . .
C62 C61 C60 121.7(9) . .
C62 C61 Br3 120.5(7) . .
C60 C61 Br3 117.7(8) . .
C63 C62 C61 118.5(8) . .
C64 C63 C62 120.8(9) . .
C63 C64 C59 122.3(9) . .
C66 C65 Pt2 175.8(8) . .
C65 C66 C67 177.9(9) . .
C68 C67 C72 120.0 . .
C68 C67 C66 118.7(5) . .
C72 C67 C66 121.2(5) . .
C67 C68 C69 120.0 . .
C68 C69 C70 120.0 . .
C68 C69 Br4A 120.7(3) . .
C70 C69 Br4A 119.3(3) . .
C71 C70 C69 120.0 . .
C70 C71 C72 120.0 . .
C70 C71 Br4' 106.9(5) . .
C72 C71 Br4' 121.4(5) . .
C71 C72 C67 120.0 . .
C6 N1 C10 119.2(7) . .
C6 N1 Pt1 126.0(5) . .
C10 N1 Pt1 114.8(5) . .
C15 N2 C11 120.1(7) . .
C15 N2 Pt1 124.7(5) . .
C11 N2 Pt1 115.2(5) . .
C42 N3 C46 119.5(7) . .
C42 N3 Pt2 126.1(5) . .
C46 N3 Pt2 114.5(5) . .
C51 N4 C47 119.2(7) . .
C51 N4 Pt2 126.0(6) . .
C47 N4 Pt2 114.8(5) . .
C29 Pt1 C21 88.2(3) . .
C29 Pt1 N2 95.3(3) . .
C21 Pt1 N2 175.9(3) . .
C29 Pt1 N1 174.4(3) . .
C21 Pt1 N1 97.3(3) . .
N2 Pt1 N1 79.2(2) . .
C57 Pt2 C65 89.3(3) . .
C57 Pt2 N4 175.3(3) . .
C65 Pt2 N4 95.0(3) . .
C57 Pt2 N3 96.2(3) . .
C65 Pt2 N3 174.3(3) . .
N4 Pt2 N3 79.4(3) . .
C4 Si1 C3 107.7(4) . .
C4 Si1 C1 108.7(4) . .
C3 Si1 C1 110.8(4) . .
C4 Si1 C2 107.6(4) . .
C3 Si1 C2 111.8(4) . .
C1 Si1 C2 110.1(4) . .
C17 Si2 C18 106.6(6) . .
C17 Si2 C19 107.8(6) . .
C18 Si2 C19 118.9(7) . .
C17 Si2 C20 109.7(5) . .
C18 Si2 C20 106.6(7) . .
C19 Si2 C20 107.0(7) . .
C37 Si3 C40 109.0(4) . .
C37 Si3 C38 110.2(6) . .
C40 Si3 C38 107.8(5) . .
C37 Si3 C39 111.2(5) . .
C40 Si3 C39 107.9(4) . .
C38 Si3 C39 110.6(5) . .
C54 Si4 C53 110.5(4) . .
C54 Si4 C55 110.6(6) . .
C53 Si4 C55 107.6(5) . .
C54 Si4 C56 108.2(5) . .
C53 Si4 C56 108.4(5) . .
C55 Si4 C56 111.5(8) . .
C81 C80 C85 120.0 . .
C81 C80 C83 89.0(9) . 3_576
C85 C80 C83 31.1(9) . 3_576
C80 C81 C82 120.0 . .
C80 C81 C84 91.0(9) . 3_576
C82 C81 C84 29.1(9) . 3_576
C84 C82 C81 101.6(16) 3_576 .
C84 C82 C83 19.0(17) 3_576 .
C81 C82 C83 120.0 . .
C84 C82 C85 49.3(17) 3_576 3_576
C81 C82 C85 150.9(13) . 3_576
C83 C82 C85 31.1(13) . 3_576
C84 C83 C85 125(5) 3_576 3_576
C84 C83 C82 28(3) 3_576 .
C85 C83 C82 99(3) 3_576 .
C84 C83 C84 93(2) 3_576 .
C85 C83 C84 141(3) 3_576 .
C82 C83 C84 120.0 . .
C84 C83 C83 68(2) 3_576 3_576
C85 C83 C83 163(4) 3_576 3_576
C82 C83 C83 95.7(8) . 3_576
C84 C83 C83 24.5(9) . 3_576
C84 C83 C80 169(5) 3_576 3_576
C85 C83 C80 50(2) 3_576 3_576
C82 C83 C80 148.9(9) . 3_576
C84 C83 C80 91.0(9) . 3_576
C83 C83 C80 115.1(14) 3_576 3_576
C83 C84 C82 133(5) 3_576 3_576
C83 C84 C85 34(3) 3_576 .
C82 C84 C85 102(3) 3_576 .
C83 C84 C83 87(3) 3_576 .
C82 C84 C83 138(3) 3_576 .
C85 C84 C83 120.0 . .
C83 C84 C84 64(2) 3_576 3_576
C82 C84 C84 160(4) 3_576 3_576
C85 C84 C84 96.7(9) . 3_576
C83 C84 C84 23.5(10) . 3_576
C83 C84 C81 169(6) 3_576 3_576
C82 C84 C81 49.3(13) 3_576 3_576
C85 C84 C81 150.9(18) . 3_576
C83 C84 C81 89.0(18) . 3_576
C84 C84 C81 112.2(19) 3_576 3_576
C83 C85 C84 21.4(14) 3_576 .
C83 C85 C80 99.1(13) 3_576 .
C84 C85 C80 120.0 . .
C83 C85 C86 139.7(16) 3_576 .
C84 C85 C86 120.0(6) . .
C80 C85 C86 119.7(6) . .
C83 C85 C82 49.8(14) 3_576 3_576
C84 C85 C82 29.1(13) . 3_576
C80 C85 C82 148.9(13) . 3_576
C86 C85 C82 90.9(13) . 3_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br4' C71 1.612(7) .
Br4A C69 1.848(5) .
Br1 C25 1.913(9) .
Br3 C61 1.886(9) .
C1 Si1 1.858(8) .
C2 Si1 1.862(9) .
C3 Si1 1.855(9) .
C4 C5 1.207(11) .
C4 Si1 1.846(9) .
C5 C7 1.430(11) .
C6 N1 1.337(10) .
C6 C7 1.395(11) .
C7 C8 1.390(11) .
C8 C9 1.382(11) .
C9 C10 1.396(11) .
C10 N1 1.361(10) .
C10 C11 1.469(11) .
C11 N2 1.357(9) .
C11 C12 1.400(11) .
C12 C13 1.381(12) .
C13 C14 1.398(12) .
C14 C15 1.391(11) .
C14 C16 1.433(11) .
C15 N2 1.323(10) .
C16 C17 1.200(12) .
C17 Si2 1.836(10) .
C18 Si2 1.839(8) .
C19 Si2 1.852(8) .
C20 Si2 1.868(8) .
C21 C22 1.206(11) .
C21 Pt1 1.946(8) .
C22 C23 1.440(11) .
C23 C28 1.392(12) .
C23 C24 1.404(12) .
C24 C25 1.392(12) .
C25 C26 1.358(13) .
C26 C27 1.374(13) .
C27 C28 1.390(13) .
C29 C30 1.211(10) .
C29 Pt1 1.942(9) .
C30 C31 1.445(7) .
C30 C31' 1.468(10) .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C33 Br2A 1.688(8) .
C34 C35 1.3900 .
C35 C36 1.3900 .
C35 Br2 1.667(7) .
C31' C32' 1.3900 .
C31' C36' 1.3900 .
C32' C33' 1.3900 .
C33' C34' 1.3900 .
C33' Br2' 1.93(2) .
C34' C35' 1.3900 .
C35' C36' 1.3900 .
C37 Si3 1.844(11) .
C38 Si3 1.855(10) .
C39 Si3 1.857(10) .
C40 C41 1.194(11) .
C40 Si3 1.846(9) .
C41 C43 1.447(11) .
C42 N3 1.327(10) .
C42 C43 1.397(11) .
C43 C44 1.394(11) .
C44 C45 1.370(12) .
C45 C46 1.376(11) .
C46 N3 1.360(10) .
C46 C47 1.473(11) .
C47 N4 1.352(10) .
C47 C48 1.384(11) .
C48 C49 1.371(12) .
C49 C50 1.389(12) .
C50 C51 1.409(11) .
C50 C52 1.447(12) .
C51 N4 1.347(10) .
C52 C53 1.176(12) .
C53 Si4 1.840(9) .
C54 Si4 1.840(9) .
C55 Si4 1.847(12) .
C56 Si4 1.856(12) .
C57 C58 1.206(12) .
C57 Pt2 1.946(9) .
C58 C59 1.446(12) .
C59 C64 1.380(12) .
C59 C60 1.413(12) .
C60 C61 1.394(12) .
C61 C62 1.379(13) .
C62 C63 1.378(13) .
C63 C64 1.357(13) .
C65 C66 1.209(11) .
C65 Pt2 1.948(9) .
C66 C67 1.482(9) .
C67 C68 1.3900 .
C67 C72 1.3900 .
C68 C69 1.3900 .
C69 C70 1.3900 .
C70 C71 1.3900 .
C71 C72 1.3900 .
N1 Pt1 2.070(6) .
N2 Pt1 2.065(6) .
N3 Pt2 2.080(6) .
N4 Pt2 2.065(6) .
C80 C81 1.3900 .
C80 C85 1.3900 .
C80 C83 1.80(2) 3_576
C81 C82 1.3900 .
C81 C84 1.80(3) 3_576
C82 C84 0.89(3) 3_576
C82 C83 1.3900 .
C82 C85 1.80(3) 3_576
C83 C84 0.62(3) 3_576
C83 C85 0.94(3) 3_576
C83 C84 1.3900 .
C83 C83 1.49(3) 3_576
C83 C80 1.80(2) 3_576
C84 C83 0.62(2) 3_576
C84 C82 0.89(3) 3_576
C84 C85 1.3900 .
C84 C84 1.55(3) 3_576
C84 C81 1.80(2) 3_576
C85 C83 0.94(3) 3_576
C85 C86 1.452(8) .
C85 C82 1.80(3) 3_576
