#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:11:04 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228591 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/14/7121474.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_7121474
loop_
_publ_author_name
'Bhat, Imtiyaz Ahmad'
'Devaraj, Anthonisamy'
'Howlader, Prodip'
'Chi, Ki-Whan'
'Mukherjee, Partha Sarathi'
_publ_section_title
;
 Preparation of a chiral Pt₁₂ tetrahedral cage and its use in
 catalytic Michael addition reaction.
;
_journal_issue                   38
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4814
_journal_page_last               4817
_journal_paper_doi               10.1039/c8cc01487f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C384 H396 N108 O12 Pt24'
_chemical_formula_weight         11398.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           16
_space_group_name_Hall           'P 2 2'
_space_group_name_H-M_alt        'P 2 2 2'
_symmetry_space_group_name_Hall  'P 2 2'
_symmetry_space_group_name_H-M   'P 2 2 2'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1z80nx
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-02-21 deposited with the CCDC.
2018-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   33.966(7)
_cell_length_b                   19.359(4)
_cell_length_c                   26.794(5)
_cell_measurement_reflns_used    28385
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.563
_cell_measurement_theta_min      2.934
_cell_volume                     17618(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013(Sheldrick, 2013)'
_computing_structure_solution    'SHELX2007 (Sheldrick, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7000
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            98600
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.087
_diffrn_reflns_theta_min         0.599
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.781
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_description       Block
_exptl_crystal_F_000             5424
_platon_squeeze_details
;
;
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.195(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1130
_refine_ls_number_reflns         28385
_refine_ls_number_restraints     1162
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1368P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2177
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_full    0.907
_reflns_Friedel_fraction_max     0.828
_reflns_number_gt                17035
_reflns_number_total             28385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc01487f2.cif
_cod_data_source_block           T
_cod_depositor_comments          'Adding full bibliography for 7121474.cif.'
_cod_database_code               7121474
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
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
N7 N 0.9038(5) 0.3091(10) 0.8768(6) 0.0918(8) Uani 1 1 d . U
C30 C 0.8880(7) 0.3734(11) 0.8485(7) 0.0854(9) Uani 1 1 d . U
N9 N 0.9024(5) 0.7744(10) 0.7355(7) 0.0927(9) Uani 1 1 d . U
N8 N 0.7087(5) 0.6436(9) 0.7994(7) 0.0904(9) Uani 1 1 d . U
N10 N 0.7110(5) 0.7459(9) 0.8730(7) 0.0896(10) Uani 1 1 d . U
N11 N 0.8372(5) 0.8463(9) 0.8687(6) 0.084(3) Uani 1 1 d . U
N17 N 0.6609(6) 0.8537(12) 0.3624(9) 0.1211(5) Uani 1 1 d . U
N13 N 1.1198(5) -0.0116(8) 0.7892(7) 0.0887(11) Uani 1 1 d . U
N12 N 1.1766(5) 0.0035(9) 0.8614(7) 0.0884(11) Uani 1 1 d . U
N16 N 0.6221(6) 1.0213(12) 0.2920(9) 0.1296(11) Uani 1 1 d . U
C35 C 0.8983(7) 0.4854(13) 0.8118(9) 0.105(3) Uani 1 1 d . U
H35 H 0.9156 0.5202 0.8023 0.126 Uiso 1 1 calc R U
C34 C 0.8343(8) 0.4419(13) 0.8249(11) 0.120(3) Uani 1 1 d . U
H34 H 0.8073 0.4501 0.8252 0.144 Uiso 1 1 calc R U
C32 C 0.9106(7) 0.4211(11) 0.8299(7) 0.091(2) Uani 1 1 d . U
H32 H 0.9374 0.4116 0.8285 0.109 Uiso 1 1 calc R U
C33 C 0.8456(7) 0.3856(13) 0.8390(10) 0.109(2) Uani 1 1 d . U
H33 H 0.8276 0.3500 0.8437 0.131 Uiso 1 1 calc R U
C40 C 0.8088(6) 0.8155(10) 0.8509(8) 0.079(2) Uani 1 1 d . U
H40 H 0.7970 0.8316 0.8219 0.095 Uiso 1 1 calc R U
C42 C 0.8850(7) 0.8249(11) 0.7571(8) 0.088(3) Uani 1 1 d . U
H42 H 0.8607 0.8376 0.7440 0.106 Uiso 1 1 calc R U
C43 C 0.8534(5) 0.1646(10) 1.0834(7) 0.074(3) Uani 1 1 d . U
H43 H 0.8724 0.1358 1.0695 0.089 Uiso 1 1 calc R U
C46 C 1.0585(5) 0.2476(9) 0.7549(7) 0.070(2) Uani 1 1 d . U
H46 H 1.0457 0.2859 0.7416 0.084 Uiso 1 1 calc R U
C47 C 0.6701(5) 0.6870(11) 0.8091(8) 0.0899(9) Uani 1 1 d D U
H47 H 0.6726 0.7314 0.7918 0.108 Uiso 1 1 calc R U
C44 C 1.1353(6) -0.0785(9) 0.8161(9) 0.0892(10) Uani 1 1 d . U
H44 H 1.1188 -0.0879 0.8452 0.107 Uiso 1 1 calc R U
C202 C 0.6594(7) 0.7748(14) 0.4296(10) 0.1126(14) Uani 1 1 d . U
C52 C 1.1528(5) -0.2003(10) 0.8009(9) 0.0903(14) Uani 1 1 d D U
H52A H 1.1554 -0.2354 0.7752 0.108 Uiso 1 1 calc R U
H52B H 1.1362 -0.2190 0.8271 0.108 Uiso 1 1 calc R U
C51 C 1.1343(7) -0.1426(10) 0.7804(8) 0.0898(13) Uani 1 1 d . U
H51A H 1.1071 -0.1540 0.7730 0.108 Uiso 1 1 calc R U
H51B H 1.1472 -0.1307 0.7492 0.108 Uiso 1 1 calc R U
N26 N 0.8547(6) 0.6592(10) 0.6259(7) 0.0976(9) Uani 1 1 d . U
C50 C 1.1771(6) -0.0605(9) 0.8338(9) 0.0891(10) Uani 1 1 d . U
H50 H 1.1916 -0.0496 0.8031 0.107 Uiso 1 1 calc R U
C54 C 0.6339(5) 0.6536(11) 0.7923(8) 0.0904(11) Uani 1 1 d D U
H54A H 0.6323 0.6076 0.8064 0.108 Uiso 1 1 calc R U
H54B H 0.6342 0.6495 0.7562 0.108 Uiso 1 1 calc R U
C56 C 0.5977(6) 0.6963(12) 0.8086(7) 0.0906(12) Uani 1 1 d D U
H56A H 0.5992 0.7429 0.7954 0.109 Uiso 1 1 calc R U
H56B H 0.5736 0.6750 0.7966 0.109 Uiso 1 1 calc R U
C57 C 1.1937(5) -0.1853(10) 0.8227(9) 0.0905(15) Uani 1 1 d D U
H57A H 1.2017 -0.2248 0.8425 0.109 Uiso 1 1 calc R U
H57B H 1.2122 -0.1811 0.7953 0.109 Uiso 1 1 calc R U
C62 C 0.8265(6) 0.7319(12) 0.3312(9) 0.1118(10) Uani 1 1 d D U
H62 H 0.8245 0.7565 0.2993 0.134 Uiso 1 1 calc R U
N28 N 0.5998(6) 0.6964(11) 0.6260(8) 0.111(4) Uani 1 1 d . U
C67 C 1.1972(7) -0.1226(10) 0.8542(9) 0.0899(13) Uani 1 1 d . U
H67A H 1.2248 -0.1121 0.8587 0.108 Uiso 1 1 calc R U
H67B H 1.1862 -0.1327 0.8868 0.108 Uiso 1 1 calc R U
N30 N 0.7879(6) 0.6407(11) 0.2934(8) 0.1130(11) Uani 1 1 d . U
C61 C 0.6274(7) 0.6701(13) 0.5414(10) 0.112(3) Uani 1 1 d . U
H61 H 0.6222 0.6238 0.5479 0.134 Uiso 1 1 calc R U
N29 N 0.7943(6) 0.7491(11) 0.3616(7) 0.1124(11) Uani 1 1 d D U
C60 C 0.6164(8) 0.7142(13) 0.5723(10) 0.111(2) Uani 1 1 d . U
C73 C 0.8991(7) 0.7305(13) 0.3332(10) 0.1109(13) Uani 1 1 d . U
H73A H 0.9223 0.7447 0.3515 0.133 Uiso 1 1 calc R U
H73B H 0.9000 0.7523 0.3006 0.133 Uiso 1 1 calc R U
C71 C 0.8554(7) 0.6212(14) 0.2939(9) 0.1120(13) Uani 1 1 d . U
H71A H 0.8551 0.6345 0.2590 0.134 Uiso 1 1 calc R U
H71B H 0.8529 0.5714 0.2966 0.134 Uiso 1 1 calc R U
C72 C 0.8998(7) 0.6539(13) 0.3267(9) 0.1112(14) Uani 1 1 d . U
H72A H 0.9015 0.6321 0.3593 0.133 Uiso 1 1 calc R U
H72B H 0.9230 0.6410 0.3079 0.133 Uiso 1 1 calc R U
C92 C 0.6189(4) 0.8268(9) 0.2558(6) 0.1528(17) Uani 1 1 d G U
H92 H 0.6440 0.8349 0.2435 0.183 Uiso 1 1 calc R U
N71 N 0.6028(4) 0.8707(8) 0.2915(6) 0.1246(5) Uani 1 1 d G U
C200 C 0.5652(5) 0.8585(8) 0.3099(6) 0.1189(17) Uani 1 1 d G U
H200 H 0.5545 0.8879 0.3337 0.143 Uiso 1 1 calc R U
C107 C 0.5436(4) 0.8024(10) 0.2926(7) 0.1373(16) Uani 1 1 d G U
C201 C 0.5596(5) 0.7585(9) 0.2570(7) 0.153(4) Uani 1 1 d G U
H201 H 0.5451 0.7210 0.2454 0.183 Uiso 1 1 calc R U
N36 N 0.5972(5) 0.7707(8) 0.2385(5) 0.1203(5) Uani 1 1 d G U
N35 N 0.6340(6) 0.6272(12) 0.1355(8) 0.1179(17) Uani 1 1 d . U
C76 C 0.6730(6) 0.6997(12) 0.8644(8) 0.0897(9) Uani 1 1 d . U
H76 H 0.6750 0.6561 0.8827 0.108 Uiso 1 1 calc R U
C75 C 0.8572(7) 0.4918(12) 0.8094(8) 0.0961(11) Uani 1 1 d . U
C70 C 0.8255(7) 0.6568(13) 0.3224(10) 0.1121(10) Uani 1 1 d . U
H70 H 0.8234 0.6341 0.3549 0.135 Uiso 1 1 calc R U
C77 C 0.6457(7) 0.6862(13) 0.5007(11) 0.113(3) Uani 1 1 d . U
H77 H 0.6583 0.6517 0.4826 0.136 Uiso 1 1 calc R U
C78 C 0.6117(7) 0.7816(13) 0.5622(10) 0.111(3) Uani 1 1 d . U
H78 H 0.6002 0.8136 0.5835 0.133 Uiso 1 1 calc R U
C83 C 0.8160(6) 0.6853(12) 0.7539(8) 0.0952(13) Uani 1 1 d . U
H83 H 0.8061 0.7245 0.7383 0.114 Uiso 1 1 calc R U
C79 C 0.6275(7) 0.7975(13) 0.5124(10) 0.115(2) Uani 1 1 d . U
H79 H 0.6230 0.8421 0.5009 0.138 Uiso 1 1 calc R U
C81 C 0.6355(6) 0.7404(11) 0.8800(9) 0.0902(11) Uani 1 1 d D U
H81A H 0.6349 0.7846 0.8629 0.108 Uiso 1 1 calc R U
H81B H 0.6359 0.7490 0.9156 0.108 Uiso 1 1 calc R U
C87 C 0.6895(8) 0.7390(14) 0.4116(10) 0.122(3) Uani 1 1 d . U
H87 H 0.7008 0.7036 0.4301 0.146 Uiso 1 1 calc R U
N37 N 0.7039(6) 0.7560(11) 0.3636(8) 0.1153(4) Uani 1 1 d . U
C88 C 0.6453(8) 0.8242(13) 0.4002(10) 0.1173(13) Uani 1 1 d . U
H88 H 0.6202 0.8398 0.4084 0.141 Uiso 1 1 calc R U
C89 C 0.6900(7) 0.8030(13) 0.3384(10) 0.1167(15) Uani 1 1 d . U
H89 H 0.6971 0.8079 0.3051 0.140 Uiso 1 1 calc R U
N41 N 0.5886(8) 0.7429(13) 0.1275(8) 0.142(2) Uani 1 1 d D U
N55 N 0.9087(6) 0.7667(10) 0.6286(7) 0.0974(9) Uani 1 1 d . U
C110 C 0.6469(8) 0.7571(13) 0.4825(10) 0.1141(14) Uani 1 1 d . U
C119 C 0.5981(6) 0.6978(11) 0.8661(7) 0.0905(12) Uani 1 1 d D U
H11A H 0.5998 0.6514 0.8796 0.109 Uiso 1 1 calc R U
H11B H 0.5746 0.7198 0.8790 0.109 Uiso 1 1 calc R U
N50 N 0.6841(6) 0.9907(13) 0.3630(9) 0.1300(12) Uani 1 1 d . U
C126 C 0.8864(7) 0.7538(12) 0.5848(8) 0.0984(9) Uani 1 1 d . U
H126 H 0.8609 0.7776 0.5849 0.118 Uiso 1 1 calc R U
O1 O 0.8793(6) 0.7148(10) 0.8428(10) 0.153(3) Uani 1 1 d . U
N70 N 0.9006(8) 0.6738(14) 0.8661(12) 0.154(3) Uani 1 1 d . U
O3 O 0.9242(6) 0.6423(10) 0.8249(10) 0.154(3) Uani 1 1 d . U
O2 O 0.8840(6) 0.6304(10) 0.8900(9) 0.154(3) Uani 1 1 d . U
Pt1 Pt 0.75360(2) 0.70027(4) 0.83387(3) 0.0862(2) Uani 1 1 d . U
Pt2 Pt 0.74429(3) 0.69656(6) 0.32765(4) 0.1132(3) Uani 1 1 d . U
Pt3 Pt 1.13928(3) 0.07079(4) 0.83175(3) 0.0865(3) Uani 1 1 d . U
Pt4 Pt 0.63997(3) 0.92965(6) 0.32282(5) 0.1256(3) Uani 1 1 d . U
Pt5 Pt 0.87790(3) 0.71541(5) 0.68339(3) 0.0928(3) Uani 1 1 d . U
Pt6 Pt 0.61629(3) 0.69741(7) 0.18383(5) 0.1253(3) Uani 1 1 d . U
C25 C 0.6386(4) 0.4804(7) 0.3097(6) 0.1178(14) Uani 1 1 d G U
C36 C 0.5986(4) 0.4666(7) 0.3138(5) 0.117(3) Uani 1 1 d G U
H36 H 0.5803 0.4968 0.3000 0.141 Uiso 1 1 calc R U
C37 C 0.5859(3) 0.4075(8) 0.3386(5) 0.094(3) Uani 1 1 d G U
H37 H 0.5591 0.3983 0.3414 0.113 Uiso 1 1 calc R U
C59 C 0.6132(4) 0.3623(6) 0.3592(5) 0.110(4) Uani 1 1 d G U
C38 C 0.6533(4) 0.3761(7) 0.3550(5) 0.085(2) Uani 1 1 d G U
H38 H 0.6716 0.3459 0.3688 0.102 Uiso 1 1 calc R U
C39 C 0.6660(3) 0.4352(8) 0.3303(6) 0.118(3) Uani 1 1 d G U
H39 H 0.6927 0.4444 0.3275 0.142 Uiso 1 1 calc R U
C9 C 0.8697(5) 0.1977(11) 0.9769(6) 0.072(2) Uani 1 1 d . U
H9 H 0.8662 0.1507 0.9825 0.086 Uiso 1 1 calc R U
N4 N 1.1026(5) 0.1395(8) 0.7953(7) 0.0842(6) Uani 1 1 d . U
N2 N 0.8497(5) 0.6550(9) 0.7388(7) 0.0919(4) Uani 1 1 d . U
C16 C 0.9965(6) 0.2290(10) 0.8673(7) 0.080(2) Uani 1 1 d . U
H16 H 1.0145 0.2082 0.8887 0.096 Uiso 1 1 calc R U
N3 N 0.7948(5) 0.7580(9) 0.8737(7) 0.0859(5) Uani 1 1 d . U
C7 C 0.8566(6) 0.2463(10) 1.0133(7) 0.0759(15) Uani 1 1 d . U
N1 N 0.7957(5) 0.6525(9) 0.7965(6) 0.0841(4) Uani 1 1 d . U
C8 C 0.8540(6) 0.3202(11) 0.9993(8) 0.083(3) Uani 1 1 d . U
H8 H 0.8424 0.3525 1.0203 0.099 Uiso 1 1 calc R U
C5 C 0.8094(6) 0.7357(12) 0.9125(8) 0.090(3) Uani 1 1 d . U
H5 H 0.8021 0.6917 0.9228 0.108 Uiso 1 1 calc R U
C10 C 0.8859(5) 0.2178(10) 0.9374(7) 0.075(2) Uani 1 1 d . U
H10 H 0.8971 0.1831 0.9181 0.090 Uiso 1 1 calc R U
C14 C 1.0418(5) 0.2104(9) 0.7929(7) 0.0724(12) Uani 1 1 d . U
C18 C 0.9342(6) 0.2811(11) 0.8561(8) 0.0858(9) Uani 1 1 d . U
C3 C 0.8448(7) 0.5648(12) 0.7909(8) 0.0959(12) Uani 1 1 d . U
C15 C 1.0076(6) 0.2256(9) 0.8136(7) 0.0763(13) Uani 1 1 d . U
C11 C 0.8897(6) 0.2880(11) 0.9172(7) 0.0850(10) Uani 1 1 d . U
C13 C 1.0670(6) 0.1579(9) 0.8171(8) 0.080(2) Uani 1 1 d . U
H13 H 1.0591 0.1372 0.8467 0.096 Uiso 1 1 calc R U
C6 C 0.8372(5) 0.2266(11) 1.0568(7) 0.0738(18) Uani 1 1 d . U
C17 C 0.9674(6) 0.2549(10) 0.8887(8) 0.085(3) Uani 1 1 d . U
H17 H 0.9662 0.2579 0.9233 0.103 Uiso 1 1 calc R U
C12 C 0.8696(6) 0.3387(12) 0.9542(7) 0.089(3) Uani 1 1 d . U
H12 H 0.8679 0.3850 0.9450 0.107 Uiso 1 1 calc R U
C21 C 0.6818(4) 0.6800(6) 0.2587(6) 0.112(2) Uani 1 1 d G U
H21 H 0.6904 0.7228 0.2473 0.135 Uiso 1 1 calc R U
N6 N 0.7008(4) 0.6484(8) 0.2986(5) 0.1135(5) Uani 1 1 d G U
C80 C 0.6880(4) 0.5844(8) 0.3156(5) 0.111(3) Uani 1 1 d G U
H80 H 0.7006 0.5633 0.3423 0.134 Uiso 1 1 calc R U
C23 C 0.6562(5) 0.5520(6) 0.2927(6) 0.1172(16) Uani 1 1 d G U
C22 C 0.6373(4) 0.5836(8) 0.2528(6) 0.127(2) Uani 1 1 d G U
H22 H 0.6160 0.5619 0.2375 0.152 Uiso 1 1 calc R U
N5 N 0.6501(4) 0.6476(8) 0.2358(5) 0.1221(5) Uani 1 1 d G U
C2 C 0.8110(6) 0.5914(11) 0.8093(8) 0.0877(16) Uani 1 1 d . U
H2 H 0.7974 0.5652 0.8327 0.105 Uiso 1 1 calc R U
C19 C 0.9425(6) 0.2764(11) 0.8009(8) 0.083(3) Uani 1 1 d . U
H19 H 0.9233 0.2901 0.7782 0.100 Uiso 1 1 calc R U
C20 C 0.9765(6) 0.2530(11) 0.7844(8) 0.089(3) Uani 1 1 d . U
H20 H 0.9806 0.2547 0.7501 0.106 Uiso 1 1 calc R U
C4 C 0.8638(7) 0.5953(12) 0.7534(8) 0.092(2) Uani 1 1 d . U
H4 H 0.8858 0.5755 0.7384 0.110 Uiso 1 1 calc R U
C203 C 0.8819(7) 0.6703(12) 0.5799(8) 0.0985(9) Uani 1 1 d D U
H203 H 0.9069 0.6452 0.5816 0.118 Uiso 1 1 calc R U
C204 C 0.8652(6) 0.7537(13) 0.3588(9) 0.1113(12) Uani 1 1 d D U
H20C H 0.8661 0.8036 0.3616 0.134 Uiso 1 1 calc R U
H20D H 0.8651 0.7346 0.3923 0.134 Uiso 1 1 calc R U
C3AA C 0.6395(7) 1.1420(13) 0.2810(11) 0.1282(14) Uani 1 1 d D U
H3AA H 0.6387 1.1421 0.2448 0.154 Uiso 1 1 calc R U
H3AB H 0.6137 1.1547 0.2935 0.154 Uiso 1 1 calc R U
C2AA C 0.6517(8) 1.0708(15) 0.3006(12) 0.1284(11) Uani 1 1 d . U
H2AA H 0.6742 1.0565 0.2801 0.154 Uiso 1 1 calc R U
C1AA C 0.6642(8) 1.0613(15) 0.3522(12) 0.1289(10) Uani 1 1 d . U
H1AA H 0.6418 1.0679 0.3747 0.155 Uiso 1 1 calc R U
C5AA C 0.6703(7) 1.1911(14) 0.2997(10) 0.1284(16) Uani 1 1 d D U
H5AA H 0.6785 1.2256 0.2779 0.154 Uiso 1 1 calc R U
C6AA C 0.8773(7) 0.6673(11) 0.4888(7) 0.1010(13) Uani 1 1 d D U
H6AA H 0.8594 0.6647 0.4607 0.121 Uiso 1 1 calc R U
H6AB H 0.8975 0.6327 0.4836 0.121 Uiso 1 1 calc R U
C0AA C 0.8972(7) 0.7383(11) 0.4875(7) 0.1015(14) Uani 1 1 d D U
H0AA H 0.8788 0.7704 0.4723 0.122 Uiso 1 1 calc R U
H0AB H 0.9197 0.7349 0.4654 0.122 Uiso 1 1 calc R U
C205 C 0.8545(6) 0.6477(12) 0.5355(7) 0.0995(11) Uani 1 1 d D U
H20A H 0.8496 0.5984 0.5365 0.119 Uiso 1 1 calc R U
H20B H 0.8295 0.6719 0.5368 0.119 Uiso 1 1 calc R U
C7AA C 0.9117(7) 0.7711(12) 0.5369(7) 0.0997(11) Uani 1 1 d D U
H7AA H 0.9122 0.8209 0.5327 0.120 Uiso 1 1 calc R U
H7AB H 0.9385 0.7561 0.5428 0.120 Uiso 1 1 calc R U
C8AA C 0.5042(4) 0.7795(8) 0.3134(7) 0.1308(15) Uani 1 1 d G U
C102 C 0.4741(5) 0.7488(9) 0.2860(5) 0.118(3) Uani 1 1 d G U
H102 H 0.4763 0.7446 0.2516 0.141 Uiso 1 1 calc R U
C86 C 0.4407(4) 0.7243(9) 0.3102(7) 0.130(4) Uani 1 1 d G U
H86 H 0.4206 0.7038 0.2919 0.157 Uiso 1 1 calc R U
C85 C 0.4373(4) 0.7305(9) 0.3617(7) 0.126(4) Uani 1 1 d G U
C100 C 0.4674(5) 0.7612(9) 0.3890(5) 0.127(4) Uani 1 1 d G U
H100 H 0.4652 0.7654 0.4235 0.153 Uiso 1 1 calc R U
C101 C 0.5008(5) 0.7857(9) 0.3649(7) 0.137(4) Uani 1 1 d G U
H101 H 0.5209 0.8062 0.3831 0.164 Uiso 1 1 calc R U
C212 C 0.6975(8) 1.1138(12) 0.3654(12) 0.1290(14) Uani 1 1 d D U
H21A H 0.7021 1.1120 0.4012 0.155 Uiso 1 1 calc R U
H21B H 0.7216 1.0990 0.3491 0.155 Uiso 1 1 calc R U
C359 C 0.5811(5) 0.6878(9) -0.0075(5) 0.1221(10) Uani 1 1 d G U
H35A H 0.5873 0.7212 -0.0333 0.147 Uiso 1 1 calc R U
H35B H 0.5565 0.6660 -0.0169 0.147 Uiso 1 1 calc R U
C214 C 0.5744(5) 0.7243(9) 0.0363(7) 0.132(4) Uani 1 1 d G U
H21C H 0.5470 0.7177 0.0452 0.158 Uiso 1 1 calc R U
H21D H 0.5777 0.7729 0.0287 0.158 Uiso 1 1 calc R U
C131 C 0.5967(6) 0.7102(10) 0.0786(5) 0.1376(16) Uani 1 1 d DG U
C210 C 0.6257(5) 0.6596(10) 0.0771(5) 0.1295(13) Uani 1 1 d DG U
C336 C 0.6324(5) 0.6231(8) 0.0333(7) 0.131(2) Uani 1 1 d DG U
H33A H 0.6291 0.5744 0.0409 0.157 Uiso 1 1 calc R U
H33B H 0.6599 0.6297 0.0244 0.157 Uiso 1 1 calc R U
C162 C 0.6102(5) 0.6372(9) -0.0090(5) 0.1226(10) Uani 1 1 d G U
H16A H 0.5976 0.5944 -0.0191 0.147 Uiso 1 1 calc R U
H16B H 0.6283 0.6496 -0.0355 0.147 Uiso 1 1 calc R U
C91 C 0.6893(7) 1.1899(12) 0.3506(10) 0.1288(16) Uani 1 1 d D U
H91A H 0.6720 1.2112 0.3749 0.155 Uiso 1 1 calc R U
H91B H 0.7138 1.2157 0.3499 0.155 Uiso 1 1 calc R U
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'
O O 0.0106 0.0060 '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
C11 N7 C18 122.6(19) . .
C11 N7 C30 123.6(17) . .
C18 N7 C30 113.7(17) . .
C32 C30 C33 113(2) . .
C32 C30 N7 124(2) . .
C33 C30 N7 123.1(19) . .
C42 N9 C46 118.2(18) . 2_765
C42 N9 Pt5 124.2(15) . .
C46 N9 Pt5 117.1(13) 2_765 .
C47 N8 Pt1 104.7(11) . .
C76 N10 Pt1 105.3(12) . .
C40 N11 C43 125.8(19) . 3_567
C40 N11 Pt3 119.9(15) . 2_765
C43 N11 Pt3 113.9(13) 3_567 2_765
C88 N17 C89 108(2) . .
C88 N17 Pt4 128.3(17) . .
C89 N17 Pt4 119.3(15) . .
C44 N13 Pt3 106.0(12) . .
C50 N12 Pt3 111.5(13) . .
C2AA N16 Pt4 108.1(17) . .
C32 C35 C75 113(2) . .
C33 C34 C75 125(3) . .
C30 C32 C35 126(2) . .
C34 C33 C30 120(3) . .
N11 C40 N3 120(2) . .
N9 C42 N4 128(2) . 2_765
N11 C43 C6 114.1(16) 3_567 .
C14 C46 N9 118.6(17) . 2_765
C54 C47 C76 115.7(19) . .
C54 C47 N8 114.4(17) . .
C76 C47 N8 101.1(16) . .
C50 C44 C51 112.8(16) . .
C50 C44 N13 105.3(15) . .
C51 C44 N13 111.4(17) . .
C87 C202 C88 116(2) . .
C87 C202 C110 116(2) . .
C88 C202 C110 128(2) . .
C51 C52 C57 113.9(18) . .
C52 C51 C44 112.6(19) . .
C203 N26 Pt5 107.1(13) . .
N12 C50 C67 120.8(19) . .
N12 C50 C44 109.9(16) . .
C67 C50 C44 110.7(16) . .
C47 C54 C56 110.3(17) . .
C119 C56 C54 106.5(17) . .
C67 C57 C52 116.3(17) . .
N29 C62 C70 108.0(19) . .
N29 C62 C204 108(2) . .
C70 C62 C204 111(2) . .
C59 N28 C85 129(5) 3_566 4_656
C59 N28 C60 110(3) 3_566 .
C85 N28 C60 114(3) 4_656 .
C57 C67 C50 114.6(19) . .
C70 N30 Pt2 105.5(15) . .
C60 C61 C77 123(3) . .
C62 N29 Pt2 104.7(16) . .
C61 C60 C78 125(2) . .
C61 C60 N28 124(2) . .
C78 C60 N28 111(2) . .
C204 C73 C72 113(2) . .
C70 C71 C72 99(2) . .
C73 C72 C71 112.3(19) . .
N71 C92 N36 120.0 . .
C200 N71 C92 120.0 . .
C200 N71 Pt4 123.8(9) . .
C92 N71 Pt4 114.4(9) . .
N71 C200 C107 120.0 . .
C201 C107 C200 120.0 . .
C201 C107 C8AA 114.7(13) . .
C200 C107 C8AA 125.0(13) . .
C107 C201 N36 120.0 . .
C201 N36 C92 120.0 . .
C201 N36 Pt6 114.1(9) . .
C92 N36 Pt6 125.9(9) . .
C210 N35 Pt6 107.4(12) . .
C47 C76 C81 107.0(17) . .
C47 C76 N10 106.8(17) . .
C81 C76 N10 110.0(16) . .
C34 C75 C35 121(2) . .
C34 C75 C3 128(2) . .
C35 C75 C3 111(2) . .
C71 C70 C62 123(2) . .
C71 C70 N30 103(2) . .
C62 C70 N30 107.7(19) . .
C61 C77 C110 122(2) . .
C60 C78 C79 110(2) . .
N2 C83 N1 116.1(18) . .
C110 C79 C78 128(2) . .
C76 C81 C119 109.6(16) . .
C202 C87 N37 118(2) . .
C89 N37 C87 123(2) . .
C89 N37 Pt2 114.7(17) . .
C87 N37 Pt2 122.2(16) . .
N17 C88 C202 130(2) . .
N37 C89 N17 119(2) . .
C131 N41 Pt6 113.3(14) . .
C126 N55 Pt5 103.6(14) . .
C79 C110 C77 110(2) . .
C79 C110 C202 126(2) . .
C77 C110 C202 122(2) . .
C56 C119 C81 104.8(17) . .
C1AA N50 Pt4 94.9(17) . .
N55 C126 C7AA 110.2(19) . .
N55 C126 C203 106.8(17) . .
C7AA C126 C203 101.3(18) . .
O2 N70 O1 116(3) . .
O2 N70 O3 111(2) . .
O1 N70 O3 102(3) . .
N1 Pt1 N10 178.2(7) . .
N1 Pt1 N3 91.3(7) . .
N10 Pt1 N3 88.9(7) . .
N1 Pt1 N8 93.4(7) . .
N10 Pt1 N8 86.3(7) . .
N3 Pt1 N8 174.7(7) . .
N6 Pt2 N37 87.0(8) . .
N6 Pt2 N30 96.8(8) . .
N37 Pt2 N30 176.2(10) . .
N6 Pt2 N29 178.6(7) . .
N37 Pt2 N29 93.6(8) . .
N30 Pt2 N29 82.6(8) . .
N12 Pt3 N11 94.2(7) . 2_765
N12 Pt3 N4 175.3(7) . .
N11 Pt3 N4 87.6(7) 2_765 .
N12 Pt3 N13 85.3(7) . .
N11 Pt3 N13 174.3(7) 2_765 .
N4 Pt3 N13 92.5(7) . .
N71 Pt4 N17 91.7(9) . .
N71 Pt4 N16 98.3(9) . .
N17 Pt4 N16 169.0(11) . .
N71 Pt4 N50 175.3(8) . .
N17 Pt4 N50 83.7(10) . .
N16 Pt4 N50 86.3(9) . .
N9 Pt5 N26 175.7(8) . .
N9 Pt5 N55 90.6(7) . .
N26 Pt5 N55 85.1(8) . .
N9 Pt5 N2 90.8(7) . .
N26 Pt5 N2 93.5(7) . .
N55 Pt5 N2 174.8(7) . .
N35 Pt6 N41 87.2(8) . .
N35 Pt6 N5 87.2(7) . .
N41 Pt6 N5 173.0(7) . .
N35 Pt6 N36 177.8(7) . .
N41 Pt6 N36 94.8(7) . .
N5 Pt6 N36 90.9(7) . .
C36 C25 C39 120.0 . .
C36 C25 C23 124.3(11) . .
C39 C25 C23 114.5(11) . .
C25 C36 C37 120.0 . .
C59 C37 C36 120.0 . .
N28 C59 C38 122.7(13) 3_566 .
N28 C59 C37 116.2(13) 3_566 .
C38 C59 C37 120.0 . .
C59 C38 C39 120.0 . .
C38 C39 C25 120.0 . .
C10 C9 C7 121(2) . .
C42 N4 C13 118.4(18) 2_765 .
C42 N4 Pt3 121.2(14) 2_765 .
C13 N4 Pt3 119.3(14) . .
C4 N2 C83 127(2) . .
C4 N2 Pt5 122.0(15) . .
C83 N2 Pt5 110.6(14) . .
C17 C16 C15 131(2) . .
C5 N3 C40 121.8(19) . .
C5 N3 Pt1 121.0(16) . .
C40 N3 Pt1 116.4(13) . .
C6 C7 C9 122.7(18) . .
C6 C7 C8 116.7(17) . .
C9 C7 C8 118.8(16) . .
C2 N1 C83 113.4(18) . .
C2 N1 Pt1 124.5(15) . .
C83 N1 Pt1 121.9(13) . .
C12 C8 C7 117.1(19) . .
N3 C5 C6 124(2) . 3_567
C9 C10 C11 129.5(19) . .
C15 C14 C46 123.9(18) . .
C15 C14 C13 118.6(18) . .
C46 C14 C13 116.7(17) . .
N7 C18 C19 127(2) . .
N7 C18 C17 119.3(18) . .
C19 C18 C17 114.0(17) . .
C4 C3 C2 121(2) . .
C4 C3 C75 121(2) . .
C2 C3 C75 117(2) . .
C14 C15 C20 120.4(18) . .
C14 C15 C16 129.7(19) . .
C20 C15 C16 109.2(17) . .
N7 C11 C10 131.0(19) . .
N7 C11 C12 120.8(19) . .
C10 C11 C12 108.0(16) . .
N4 C13 C14 119.7(18) . .
C7 C6 C5 130.2(19) . 3_567
C7 C6 C43 116.3(17) . .
C5 C6 C43 111.8(17) 3_567 .
C16 C17 C18 117(2) . .
C8 C12 C11 125(2) . .
N6 C21 N5 120.0 . .
C21 N6 C80 120.0 . .
C21 N6 Pt2 117.2(9) . .
C80 N6 Pt2 122.8(9) . .
C23 C80 N6 120.0 . .
C80 C23 C22 120.0 . .
C80 C23 C25 124.3(12) . .
C22 C23 C25 115.7(12) . .
N5 C22 C23 120.0 . .
C22 N5 C21 120.0 . .
C22 N5 Pt6 117.9(9) . .
C21 N5 Pt6 121.5(9) . .
N1 C2 C3 125(2) . .
C20 C19 C18 121(2) . .
C19 C20 C15 127(2) . .
N2 C4 C3 116(2) . .
N26 C203 C205 102.0(16) . .
N26 C203 C126 97.5(17) . .
C205 C203 C126 113.1(18) . .
C73 C204 C62 112(2) . .
C5AA C3AA C2AA 105(2) . .
N16 C2AA C1AA 106(2) . .
N16 C2AA C3AA 111(2) . .
C1AA C2AA C3AA 121(3) . .
C2AA C1AA N50 115(3) . .
C2AA C1AA C212 110(2) . .
N50 C1AA C212 102(2) . .
C3AA C5AA C91 126(2) . .
C205 C6AA C0AA 117.9(19) . .
C6AA C0AA C7AA 119.3(18) . .
C6AA C205 C203 104.5(17) . .
C0AA C7AA C126 115.7(19) . .
C102 C8AA C101 120.0 . .
C102 C8AA C107 125.5(14) . .
C101 C8AA C107 114.2(14) . .
C8AA C102 C86 120.0 . .
C85 C86 C102 120.0 . .
C86 C85 C100 120.0 . .
C86 C85 N28 104.7(14) . 4_656
C100 C85 N28 135.2(14) . 4_656
C85 C100 C101 120.0 . .
C100 C101 C8AA 120.0 . .
C91 C212 C1AA 115(2) . .
C214 C359 C162 120.0 . .
C359 C214 C131 120.0 . .
C214 C131 C210 120.0 . .
C214 C131 N41 122.5(15) . .
C210 C131 N41 117.3(15) . .
C336 C210 C131 120.0 . .
C336 C210 N35 124.0(13) . .
C131 C210 N35 110.4(12) . .
C210 C336 C162 120.0 . .
C336 C162 C359 120.0 . .
C5AA C91 C212 109(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N7 C11 1.25(2) .
N7 C18 1.29(2) .
N7 C30 1.55(3) .
C30 C32 1.30(3) .
C30 C33 1.48(3) .
N9 C42 1.28(3) .
N9 C46 1.49(2) 2_765
N9 Pt5 1.986(19) .
N8 C47 1.58(3) .
N8 Pt1 2.093(17) .
N10 C76 1.59(3) .
N10 Pt1 1.992(18) .
N11 C40 1.23(2) .
N11 C43 1.41(2) 3_567
N11 Pt3 2.048(17) 2_765
N17 C88 1.28(3) .
N17 C89 1.54(3) .
N17 Pt4 1.95(2) .
N13 C44 1.57(3) .
N13 Pt3 2.069(17) .
N12 C50 1.44(3) .
N12 Pt3 1.983(18) .
N16 C2AA 1.41(4) .
N16 Pt4 2.05(2) .
C35 C32 1.40(3) .
C35 C75 1.41(3) .
C34 C33 1.22(3) .
C34 C75 1.31(3) .
C40 N3 1.36(2) .
C42 N4 1.30(3) 2_765
C43 N11 1.41(2) 3_567
C43 C6 1.50(3) .
C46 C14 1.37(3) .
C46 N9 1.49(2) 2_765
C47 C54 1.46(2) .
C47 C76 1.50(3) .
C44 C50 1.54(3) .
C44 C51 1.57(3) .
C202 C87 1.32(3) .
C202 C88 1.33(3) .
C202 C110 1.52(3) .
C52 C51 1.39(3) .
C52 C57 1.54(2) .
N26 C203 1.55(3) .
N26 Pt5 2.045(19) .
C50 C67 1.49(3) .
C54 C56 1.55(3) .
C56 C119 1.54(2) .
C57 C67 1.48(3) .
C62 N29 1.405(19) .
C62 C70 1.47(3) .
C62 C204 1.57(2) .
N28 C59 1.29(9) 3_566
N28 C85 1.46(8) 4_656
N28 C60 1.58(3) .
N30 C70 1.53(3) .
N30 Pt2 2.052(18) .
C61 C60 1.25(3) .
C61 C77 1.29(3) .
N29 Pt2 2.18(2) .
C60 C78 1.34(3) .
C73 C204 1.41(3) .
C73 C72 1.49(3) .
C71 C70 1.45(3) .
C71 C72 1.86(4) .
C92 N71 1.3900 .
C92 N36 1.3900 .
N71 C200 1.3900 .
N71 Pt4 1.897(15) .
C200 C107 1.3900 .
C107 C201 1.3900 .
C107 C8AA 1.517(15) .
C201 N36 1.3900 .
N36 Pt6 2.140(12) .
N35 C210 1.71(2) .
N35 Pt6 1.97(2) .
C76 C81 1.56(3) .
C75 C3 1.56(3) .
C77 C110 1.46(3) .
C78 C79 1.47(3) .
C83 N2 1.35(3) .
C83 N1 1.48(3) .
C79 C110 1.30(3) .
C81 C119 1.56(2) .
C87 N37 1.42(3) .
N37 C89 1.23(3) .
N37 Pt2 2.034(19) .
N41 C131 1.48(2) .
N41 Pt6 1.98(2) .
N55 C126 1.42(3) .
N55 Pt5 2.057(19) .
N50 C1AA 1.55(3) .
N50 Pt4 2.19(3) .
C126 C7AA 1.58(3) .
C126 C203 1.63(3) .
O1 N70 1.24(3) .
N70 O2 1.20(3) .
N70 O3 1.49(3) .
Pt1 N1 1.976(17) .
Pt1 N3 2.085(17) .
Pt2 N6 1.914(13) .
Pt3 N11 2.048(17) 2_765
Pt3 N4 2.067(17) .
Pt5 N2 2.119(18) .
Pt6 N5 2.045(11) .
C25 C36 1.3900 .
C25 C39 1.3900 .
C25 C23 1.576(15) .
C36 C37 1.3900 .
C37 C59 1.3900 .
C59 N28 1.29(2) 3_566
C59 C38 1.3900 .
C38 C39 1.3900 .
C9 C10 1.25(2) .
C9 C7 1.43(2) .
N4 C42 1.30(3) 2_765
N4 C13 1.39(2) .
N2 C4 1.31(3) .
C16 C17 1.25(3) .
C16 C15 1.49(3) .
N3 C5 1.23(2) .
C7 C6 1.39(3) .
C7 C8 1.48(3) .
N1 C2 1.34(2) .
C8 C12 1.37(3) .
C5 C6 1.45(3) 3_567
C10 C11 1.47(3) .
C14 C15 1.32(2) .
C14 C13 1.48(3) .
C18 C19 1.51(3) .
C18 C17 1.51(3) .
C3 C4 1.33(3) .
C3 C2 1.35(3) .
C15 C20 1.42(3) .
C11 C12 1.55(3) .
C6 C5 1.45(3) 3_567
C21 N6 1.3900 .
C21 N5 1.3900 .
N6 C80 1.3900 .
C80 C23 1.3900 .
C23 C22 1.3900 .
C22 N5 1.3900 .
C19 C20 1.32(3) .
C203 C205 1.57(2) .
C3AA C5AA 1.50(2) .
C3AA C2AA 1.53(3) .
C2AA C1AA 1.46(4) .
C1AA C212 1.56(4) .
C5AA C91 1.51(2) .
C6AA C205 1.52(2) .
C6AA C0AA 1.53(2) .
C0AA C7AA 1.55(2) .
C8AA C102 1.3900 .
C8AA C101 1.3900 .
C102 C86 1.3900 .
C86 C85 1.3900 .
C85 C100 1.3900 .
C85 N28 1.46(2) 4_656
C100 C101 1.3900 .
C212 C91 1.55(2) .
C359 C214 1.3900 .
C359 C162 1.3900 .
C214 C131 1.3900 .
C131 C210 1.3900 .
C210 C336 1.3900 .
C336 C162 1.3900 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.010 -0.008 -0.032 10110 3058 ' '
