#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:35:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179926 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/21/7022134.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_7022134
loop_
_publ_author_name
'Shanmugaraju, Sankarasekaran'
'Bar, Arun Kumar'
'Jadhav, Harshal'
'Moon, Dohyun'
'Mukherjee, Partha Sarathi'
_publ_section_title
;
 Coordination self-assembly of tetranuclear Pt(II) macrocycles with an
 organometallic backbone for sensing of acyclic dicarboxylic acids.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2998
_journal_page_last               3008
_journal_paper_doi               10.1039/c2dt31828h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C108 H152 N4 P8 Pt4'
_chemical_formula_sum            'C108 H152 N4 P8 Pt4'
_chemical_formula_weight         2534.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.950(4)
_cell_length_b                   9.6820(19)
_cell_length_c                   37.661(8)
_cell_measurement_reflns_used    111462
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.40
_cell_measurement_theta_min      1.24
_cell_volume                     6398(2)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75000
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            36378
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    4.982
_exptl_absorpt_correction_T_max  0.7218
_exptl_absorpt_correction_T_min  0.4070
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 Scalepack'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
?
;
_refine_diff_density_max         1.889
_refine_diff_density_min         -2.086
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.0006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         10239
_refine_ls_number_restraints     357
_refine_ls_restrained_S_all      2.882
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1151P)²+2.2135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                7524
_reflns_number_total             10239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31828h.txt
_cod_data_source_block           complex2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7022134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
Pt1 Pt 0.37496(6) 1.12879(10) 0.08977(3) 0.0655(5) Uani 1 1 d . . .
P1 P 0.3783(5) 1.2883(8) 0.0455(2) 0.084(2) Uani 1 1 d D B .
C1P C 0.4136(19) 1.459(2) 0.0613(8) 0.090(9) Uani 1 1 d D . .
H1P1 H 0.3787 1.4986 0.0758 0.108 Uiso 1 1 calc R . .
H1P2 H 0.4640 1.4479 0.0778 0.108 Uiso 1 1 calc R . .
C2P C 0.422(2) 1.563(3) 0.0322(9) 0.112(12) Uani 1 1 d D . .
H2P1 H 0.4622 1.5326 0.0200 0.167 Uiso 1 1 calc R . .
H2P2 H 0.4351 1.6535 0.0434 0.167 Uiso 1 1 calc R . .
H2P3 H 0.3736 1.5699 0.0144 0.167 Uiso 1 1 calc R . .
C3P C 0.2798(18) 1.329(5) 0.0184(9) 0.120(12) Uani 1 1 d DU . .
H3P1 H 0.2809 1.3341 -0.0077 0.144 Uiso 1 1 calc R A 1
H3P2 H 0.2443 1.2544 0.0218 0.144 Uiso 1 1 calc R A 1
C4P C 0.251(16) 1.47(3) 0.031(11) 0.13(4) Uani 0.08 1 d PDU B 1
H4P1 H 0.2579 1.5399 0.0135 0.200 Uiso 0.08 1 calc PR B 1
H4P2 H 0.2807 1.4906 0.0549 0.200 Uiso 0.08 1 calc PR B 1
H4P3 H 0.1973 1.4591 0.0314 0.200 Uiso 0.08 1 calc PR B 1
C54P C 0.225(2) 1.361(5) 0.0437(13) 0.132(14) Uani 0.92 1 d PDU B 2
H54A H 0.2444 1.4404 0.0592 0.198 Uiso 0.92 1 calc PR B 2
H54B H 0.2211 1.2808 0.0589 0.198 Uiso 0.92 1 calc PR B 2
H54C H 0.1745 1.3839 0.0290 0.198 Uiso 0.92 1 calc PR B 2
C5P C 0.4262(18) 1.232(4) 0.0124(9) 0.108(11) Uani 1 1 d DU . .
H5P1 H 0.3989 1.1516 -0.0004 0.129 Uiso 1 1 calc R B .
H5P2 H 0.4254 1.3067 -0.0056 0.129 Uiso 1 1 calc R . .
C6P C 0.5092(17) 1.191(4) 0.0283(12) 0.124(14) Uani 1 1 d D B .
H6P1 H 0.5357 1.2687 0.0424 0.185 Uiso 1 1 calc R . .
H6P2 H 0.5348 1.1687 0.0085 0.185 Uiso 1 1 calc R . .
H6P3 H 0.5103 1.1108 0.0441 0.185 Uiso 1 1 calc R . .
P2 P 0.3519(6) 0.9577(8) 0.1277(2) 0.097(3) Uani 1 1 d D D .
C7P C 0.2466(18) 0.938(4) 0.1249(13) 0.133(13) Uani 1 1 d DU . .
H7P1 H 0.2217 0.9062 0.1003 0.159 Uiso 1 1 calc R C 1
H7P2 H 0.2378 0.8683 0.1427 0.159 Uiso 1 1 calc R C 1
C8P C 0.211(3) 1.076(5) 0.133(2) 0.14(2) Uani 0.79(8) 1 d PDU D 1
H8P1 H 0.2217 1.1467 0.1158 0.206 Uiso 0.79(8) 1 calc PR D 1
H8P2 H 0.2333 1.1051 0.1578 0.206 Uiso 0.79(8) 1 calc PR D 1
H8P3 H 0.1560 1.0651 0.1299 0.206 Uiso 0.79(8) 1 calc PR D 1
C58P C 0.201(7) 1.058(12) 0.103(2) 0.15(4) Uani 0.21(8) 1 d PDU D 2
H58A H 0.1484 1.0566 0.1071 0.227 Uiso 0.21(8) 1 calc PR D 2
H58B H 0.2001 1.0467 0.0774 0.227 Uiso 0.21(8) 1 calc PR D 2
H58C H 0.2247 1.1463 0.1117 0.227 Uiso 0.21(8) 1 calc PR D 2
C9P C 0.380(2) 0.784(4) 0.1155(13) 0.137(15) Uani 1 1 d DU . .
H9P1 H 0.3665 0.7134 0.1321 0.164 Uiso 1 1 calc R D .
H9P2 H 0.3544 0.7601 0.0902 0.164 Uiso 1 1 calc R . .
C10P C 0.467(2) 0.794(4) 0.1194(11) 0.144(17) Uani 1 1 d D D .
H10A H 0.4787 0.8656 0.1029 0.216 Uiso 1 1 calc R . .
H10B H 0.4869 0.7051 0.1132 0.216 Uiso 1 1 calc R . .
H10C H 0.4908 0.8183 0.1445 0.216 Uiso 1 1 calc R . .
C11P C 0.387(3) 0.989(3) 0.1763(7) 0.117(13) Uani 1 1 d D . .
H11A H 0.4411 1.0154 0.1805 0.140 Uiso 1 1 calc R D .
H11B H 0.3585 1.0683 0.1836 0.140 Uiso 1 1 calc R . .
C12P C 0.379(3) 0.865(4) 0.2014(11) 0.143(15) Uani 1 1 d DU D .
H12A H 0.4103 0.7882 0.1960 0.214 Uiso 1 1 calc R . .
H12B H 0.3256 0.8364 0.1973 0.214 Uiso 1 1 calc R . .
H12C H 0.3964 0.8930 0.2269 0.214 Uiso 1 1 calc R . .
Pt2 Pt 0.94433(6) 0.69965(9) 0.12577(2) 0.0616(5) Uani 1 1 d . E .
P3 P 0.9403(8) 0.8501(11) 0.0784(3) 0.132(5) Uani 1 1 d D . .
C13P C 0.999(2) 1.000(4) 0.0860(12) 0.130(12) Uani 0.34(6) 1 d PDU E 1
H13A H 1.0376 0.9932 0.1088 0.156 Uiso 0.34(6) 1 calc PR E 1
H13B H 1.0237 1.0183 0.0655 0.156 Uiso 0.34(6) 1 calc PR E 1
C14P C 0.935(6) 1.113(8) 0.089(4) 0.14(2) Uani 0.34(6) 1 d PDU E 1
H14A H 0.8858 1.0810 0.0750 0.211 Uiso 0.34(6) 1 calc PR E 1
H14B H 0.9488 1.2001 0.0785 0.211 Uiso 0.34(6) 1 calc PR E 1
H14C H 0.9330 1.1261 0.1142 0.211 Uiso 0.34(6) 1 calc PR E 1
C63P C 0.999(2) 1.000(4) 0.0860(12) 0.130(12) Uani 0.66(6) 1 d PU E 2
H63A H 0.9863 1.0483 0.1072 0.156 Uiso 0.66(6) 1 calc PR E 2
H63B H 1.0520 0.9678 0.0934 0.156 Uiso 0.66(6) 1 calc PR E 2
C64P C 0.997(4) 1.101(7) 0.0580(18) 0.133(18) Uani 0.66(6) 1 d PU E 2
H64A H 1.0221 1.0645 0.0394 0.199 Uiso 0.66(6) 1 calc PR E 2
H64B H 1.0232 1.1850 0.0686 0.199 Uiso 0.66(6) 1 calc PR E 2
H64C H 0.9437 1.1238 0.0470 0.199 Uiso 0.66(6) 1 calc PR E 2
C15P C 0.841(3) 0.923(11) 0.065(3) 0.22(4) Uani 0.59(11) 1 d PDU E 1
H15A H 0.8419 1.0187 0.0748 0.266 Uiso 0.59(11) 1 calc PR E 1
H15B H 0.8271 0.9296 0.0384 0.266 Uiso 0.59(11) 1 calc PR E 1
C16P C 0.777(4) 0.847(11) 0.078(3) 0.21(4) Uani 0.59(11) 1 d PDU E 1
H16A H 0.7304 0.8528 0.0585 0.308 Uiso 0.59(11) 1 calc PR E 1
H16B H 0.7678 0.8896 0.0999 0.308 Uiso 0.59(11) 1 calc PR E 1
H16C H 0.7913 0.7503 0.0821 0.308 Uiso 0.59(11) 1 calc PR E 1
C65P C 0.856(4) 0.971(9) 0.085(3) 0.12(3) Uani 0.41(11) 1 d PDU E 2
H65A H 0.8714 1.0140 0.1090 0.143 Uiso 0.41(11) 1 calc PR E 2
H65B H 0.8527 1.0461 0.0667 0.143 Uiso 0.41(11) 1 calc PR E 2
C66P C 0.768(6) 0.913(17) 0.082(4) 0.14(3) Uani 0.41(11) 1 d PDU E 2
H66A H 0.7334 0.9910 0.0806 0.214 Uiso 0.41(11) 1 calc PR E 2
H66B H 0.7664 0.8563 0.1031 0.214 Uiso 0.41(11) 1 calc PR E 2
H66C H 0.7536 0.8566 0.0597 0.214 Uiso 0.41(11) 1 calc PR E 2
C17P C 0.939(4) 0.779(7) 0.0333(14) 0.24(2) Uani 0.50(10) 1 d PDU E 1
H17A H 0.8882 0.7408 0.0231 0.294 Uiso 0.50(10) 1 calc PR E 1
H17B H 0.9492 0.8543 0.0171 0.294 Uiso 0.50(10) 1 calc PR E 1
C18P C 1.001(6) 0.662(10) 0.034(3) 0.22(3) Uani 0.50(10) 1 d PDU E 1
H18A H 0.9753 0.5718 0.0309 0.331 Uiso 0.50(10) 1 calc PR E 1
H18B H 1.0376 0.6644 0.0571 0.331 Uiso 0.50(10) 1 calc PR E 1
H18C H 1.0271 0.6769 0.0139 0.331 Uiso 0.50(10) 1 calc PR E 1
C67P C 0.939(4) 0.779(7) 0.0333(14) 0.24(2) Uani 0.50(10) 1 d PDU E 2
H67A H 0.9120 0.6897 0.0292 0.294 Uiso 0.50(10) 1 calc PR E 2
H67B H 0.9182 0.8445 0.0136 0.294 Uiso 0.50(10) 1 calc PR E 2
C68P C 1.029(5) 0.761(16) 0.038(3) 0.23(3) Uani 0.50(10) 1 d PDU E 2
H68A H 1.0484 0.7046 0.0600 0.347 Uiso 0.50(10) 1 calc PR E 2
H68B H 1.0535 0.8518 0.0413 0.347 Uiso 0.50(10) 1 calc PR E 2
H68C H 1.0404 0.7149 0.0169 0.347 Uiso 0.50(10) 1 calc PR E 2
P4 P 0.9397(5) 0.5454(7) 0.1726(2) 0.087(2) Uani 1 1 d D . .
C19P C 0.8506(17) 0.456(3) 0.1689(8) 0.102(9) Uani 1 1 d DU E .
H19A H 0.8376 0.4095 0.1450 0.122 Uiso 1 1 calc R . .
H19B H 0.8568 0.3831 0.1879 0.122 Uiso 1 1 calc R . .
C20P C 0.785(2) 0.549(5) 0.1730(12) 0.137(13) Uani 1 1 d DU . .
H20A H 0.7978 0.5978 0.1963 0.205 Uiso 1 1 calc R E .
H20B H 0.7389 0.4935 0.1721 0.205 Uiso 1 1 calc R . .
H20C H 0.7755 0.6168 0.1532 0.205 Uiso 1 1 calc R . .
C21P C 1.014(2) 0.414(4) 0.1794(12) 0.136(13) Uani 1 1 d DU E .
H21A H 1.0648 0.4587 0.1832 0.163 Uiso 1 1 calc R . .
H21B H 1.0120 0.3588 0.2013 0.163 Uiso 1 1 calc R . .
C22P C 1.003(3) 0.320(4) 0.1467(12) 0.136(13) Uani 1 1 d DU . .
H22A H 0.9574 0.2641 0.1454 0.204 Uiso 1 1 calc R E .
H22B H 1.0477 0.2593 0.1488 0.204 Uiso 1 1 calc R . .
H22C H 0.9980 0.3760 0.1246 0.204 Uiso 1 1 calc R . .
C23P C 0.960(2) 0.626(4) 0.2195(9) 0.125(12) Uani 1 1 d DU E .
H23A H 1.0155 0.6450 0.2266 0.150 Uiso 1 1 calc R . .
H23B H 0.9333 0.7155 0.2181 0.150 Uiso 1 1 calc R . .
C24P C 0.937(3) 0.540(5) 0.2500(11) 0.137(13) Uani 1 1 d DU . .
H24A H 0.8821 0.5467 0.2482 0.206 Uiso 1 1 calc R E .
H24B H 0.9640 0.5745 0.2737 0.206 Uiso 1 1 calc R . .
H24C H 0.9510 0.4426 0.2475 0.206 Uiso 1 1 calc R . .
N1 N 0.4138(12) 1.267(2) 0.1327(5) 0.064(5) Uani 1 1 d . . .
C1 C 0.3644(16) 1.353(3) 0.1424(7) 0.071(7) Uani 1 1 d . . .
H1 H 0.3130 1.3482 0.1295 0.085 Uiso 1 1 calc R . .
C2 C 0.3822(15) 1.446(3) 0.1696(7) 0.068(6) Uani 1 1 d . . .
H2 H 0.3451 1.5086 0.1748 0.082 Uiso 1 1 calc R . .
C3 C 0.4575(14) 1.447(2) 0.1900(7) 0.065(6) Uani 1 1 d . . .
H3 H 0.4721 1.5085 0.2099 0.078 Uiso 1 1 calc R . .
C4 C 0.5103(13) 1.357(2) 0.1806(6) 0.059(6) Uani 1 1 d . . .
C5 C 0.4856(14) 1.267(2) 0.1501(6) 0.062(6) Uani 1 1 d . . .
H5 H 0.5212 1.2079 0.1423 0.074 Uiso 1 1 calc R . .
N2 N 1.0033(12) 0.8412(19) 0.1627(5) 0.057(5) Uani 1 1 d . . .
C6 C 1.0796(15) 0.839(3) 0.1728(7) 0.069(6) Uani 1 1 d . E .
H6 H 1.1077 0.7762 0.1615 0.083 Uiso 1 1 calc R . .
C7 C 1.1185(17) 0.928(3) 0.1995(7) 0.081(8) Uani 1 1 d . . .
H7 H 1.1726 0.9267 0.2059 0.097 Uiso 1 1 calc R E .
C8 C 1.0772(15) 1.017(3) 0.2168(7) 0.071(7) Uani 1 1 d . E .
H8 H 1.1028 1.0771 0.2354 0.085 Uiso 1 1 calc R . .
C9 C 0.9983(13) 1.018(2) 0.2067(6) 0.051(5) Uani 1 1 d . . .
C10 C 0.9635(13) 0.929(2) 0.1791(6) 0.054(5) Uani 1 1 d . E .
H10 H 0.9096 0.9295 0.1717 0.065 Uiso 1 1 calc R . .
C11 C 0.5860(14) 1.348(2) 0.2015(6) 0.056(5) Uani 1 1 d . . .
C12 C 0.6460(15) 1.342(3) 0.2210(6) 0.060(6) Uani 1 1 d . . .
C13 C 0.7776(13) 1.252(2) 0.2303(6) 0.059(6) Uani 1 1 d . . .
H13 H 0.7662 1.2166 0.2063 0.071 Uiso 1 1 calc R . .
C14 C 0.7223(14) 1.326(2) 0.2435(6) 0.059(6) Uani 1 1 d . . .
C15 C 0.7403(15) 1.379(2) 0.2792(7) 0.070(7) Uani 1 1 d . . .
H15 H 0.7032 1.4299 0.2885 0.084 Uiso 1 1 calc R . .
C16 C 0.8107(16) 1.358(3) 0.3004(7) 0.084(8) Uani 1 1 d . . .
H16 H 0.8226 1.3946 0.3243 0.101 Uiso 1 1 calc R . .
C17 C 0.8651(16) 1.283(3) 0.2878(7) 0.081(8) Uani 1 1 d . . .
H17 H 0.9134 1.2666 0.3032 0.098 Uiso 1 1 calc R . .
C18 C 0.8495(15) 1.231(3) 0.2524(7) 0.068(7) Uani 1 1 d . E .
C19 C 0.9062(15) 1.159(3) 0.2379(6) 0.062(6) Uani 1 1 d . . .
C20 C 0.9507(14) 1.102(2) 0.2238(6) 0.059(6) Uani 1 1 d . E .
C21 C 0.8880(17) 0.562(3) 0.0908(7) 0.076(7) Uani 1 1 d . . .
C22 C 0.8541(16) 0.480(2) 0.0707(7) 0.067(7) Uani 1 1 d . E .
C23 C 0.8146(15) 0.378(2) 0.0466(7) 0.064(6) Uani 1 1 d . . .
C24 C 0.7567(17) 0.303(3) 0.0551(8) 0.078(7) Uani 1 1 d . E .
H24 H 0.7432 0.3168 0.0779 0.093 Uiso 1 1 calc R . .
C25 C 0.7166(16) 0.205(3) 0.0306(9) 0.082(8) Uani 1 1 d . . .
H25 H 0.6749 0.1566 0.0365 0.099 Uiso 1 1 calc R E .
C26 C 0.7378(15) 0.179(3) -0.0022(7) 0.068(7) Uani 1 1 d . E .
C27 C 0.795(2) 0.254(3) -0.0105(8) 0.094(10) Uani 1 1 d . . .
H27 H 0.8098 0.2386 -0.0330 0.113 Uiso 1 1 calc R E .
C28 C 0.834(2) 0.353(4) 0.0133(9) 0.100(11) Uani 1 1 d . E .
H28 H 0.8742 0.4046 0.0066 0.120 Uiso 1 1 calc R . .
C29 C 0.6976(15) 0.082(3) -0.0281(7) 0.072(7) Uani 1 1 d . . .
C30 C 0.6670(16) 0.001(3) -0.0508(8) 0.080(8) 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 0.0036 0.0018 '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 0.0071 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1123 0.1055 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -2.1406 9.1612 '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
C30 Pt1 N1 176.6(11) 3_665 .
C30 Pt1 P2 85.0(9) 3_665 .
N1 Pt1 P2 93.2(6) . .
C30 Pt1 P1 87.2(9) 3_665 .
N1 Pt1 P1 94.3(6) . .
P2 Pt1 P1 170.0(3) . .
C5P P1 C1P 109.1(18) . .
C5P P1 C3P 103.1(16) . .
C1P P1 C3P 101.9(17) . .
C5P P1 Pt1 113.8(13) . .
C1P P1 Pt1 115.8(9) . .
C3P P1 Pt1 111.7(14) . .
C2P C1P P1 116(2) . .
C4P C3P C54P 49(10) . .
C4P C3P P1 111(7) . .
C54P C3P P1 111(2) . .
C6P C5P P1 113(3) . .
C11P P2 C9P 110(2) . .
C11P P2 C7P 101(2) . .
C9P P2 C7P 102.6(18) . .
C11P P2 Pt1 116.0(10) . .
C9P P2 Pt1 114.4(15) . .
C7P P2 Pt1 110.5(14) . .
C8P C7P C58P 42(2) . .
C8P C7P P2 111(3) . .
C58P C7P P2 112(6) . .
C10P C9P P2 104(3) . .
C12P C11P P2 115(2) . .
C21 Pt2 N2 179.4(9) . .
C21 Pt2 P3 89.0(8) . .
N2 Pt2 P3 91.7(5) . .
C21 Pt2 P4 88.8(8) . .
N2 Pt2 P4 90.6(5) . .
P3 Pt2 P4 176.2(4) . .
C13P P3 C17P 110(2) . .
C13P P3 C15P 103(3) . .
C17P P3 C15P 94(4) . .
C13P P3 C65P 86(3) . .
C17P P3 C65P 119(4) . .
C15P P3 C65P 26(4) . .
C13P P3 Pt2 118.3(15) . .
C17P P3 Pt2 118(2) . .
C15P P3 Pt2 108(3) . .
C65P P3 Pt2 100(3) . .
C14P C13P P3 100(4) . .
C16P C15P P3 118(6) . .
C66P C65P P3 122(7) . .
C18P C17P P3 113(5) . .
C19P P4 C21P 106.7(18) . .
C19P P4 C23P 105.3(16) . .
C21P P4 C23P 99.5(19) . .
C19P P4 Pt2 115.1(11) . .
C21P P4 Pt2 114.3(15) . .
C23P P4 Pt2 114.4(12) . .
C20P C19P P4 114(2) . .
C22P C21P P4 110(3) . .
C24P C23P P4 116(3) . .
C5 N1 C1 120(2) . .
C5 N1 Pt1 120.9(18) . .
C1 N1 Pt1 118.6(16) . .
N1 C1 C2 124(2) . .
C1 C2 C3 118(3) . .
C4 C3 C2 119(2) . .
C3 C4 C11 121(2) . .
C3 C4 C5 118(2) . .
C11 C4 C5 121(2) . .
N1 C5 C4 120(2) . .
C10 N2 C6 119(2) . .
C10 N2 Pt2 118.7(16) . .
C6 N2 Pt2 121.8(17) . .
N2 C6 C7 122(2) . .
C8 C7 C6 119(3) . .
C9 C8 C7 120(2) . .
C8 C9 C10 118(2) . .
C8 C9 C20 124(2) . .
C10 C9 C20 118(2) . .
N2 C10 C9 123(2) . .
C12 C11 C4 175(3) . .
C11 C12 C14 175(3) . .
C18 C13 C14 120(2) . .
C13 C14 C15 119(2) . .
C13 C14 C12 120(2) . .
C15 C14 C12 121(2) . .
C16 C15 C14 120(2) . .
C15 C16 C17 121(3) . .
C16 C17 C18 120(2) . .
C13 C18 C17 119(2) . .
C13 C18 C19 119(2) . .
C17 C18 C19 121(2) . .
C20 C19 C18 176(2) . .
C19 C20 C9 173(3) . .
C22 C21 Pt2 179(2) . .
C21 C22 C23 179(3) . .
C24 C23 C28 118(2) . .
C24 C23 C22 121(2) . .
C28 C23 C22 121(2) . .
C23 C24 C25 121(3) . .
C26 C25 C24 120(3) . .
C27 C26 C25 118(2) . .
C27 C26 C29 120(3) . .
C25 C26 C29 122(3) . .
C26 C27 C28 121(3) . .
C23 C28 C27 121(3) . .
C30 C29 C26 177(3) . .
C29 C30 Pt1 175(3) . 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C30 1.96(3) 3_665
Pt1 N1 2.10(2) .
Pt1 P2 2.281(8) .
Pt1 P1 2.283(8) .
P1 C5P 1.74(3) .
P1 C1P 1.83(3) .
P1 C3P 1.89(3) .
C1P C2P 1.52(3) .
C3P C4P 1.54(5) .
C3P C54P 1.54(3) .
C5P C6P 1.54(3) .
P2 C11P 1.83(3) .
P2 C9P 1.84(3) .
P2 C7P 1.88(3) .
C7P C8P 1.53(4) .
C7P C58P 1.55(5) .
C9P C10P 1.55(4) .
C11P C12P 1.55(4) .
Pt2 C21 1.99(3) .
Pt2 N2 2.077(19) .
Pt2 P3 2.291(8) .
Pt2 P4 2.327(7) .
P3 C13P 1.77(3) .
P3 C17P 1.83(4) .
P3 C15P 1.89(5) .
P3 C65P 1.97(5) .
C13P C14P 1.59(5) .
C15P C16P 1.51(5) .
C65P C66P 1.65(5) .
C17P C18P 1.57(5) .
P4 C19P 1.80(3) .
P4 C21P 1.82(3) .
P4 C23P 1.89(3) .
C19P C20P 1.52(4) .
C21P C22P 1.51(4) .
C23P C24P 1.54(4) .
N1 C5 1.32(3) .
N1 C1 1.32(3) .
C1 C2 1.35(4) .
C2 C3 1.41(3) .
C3 C4 1.39(3) .
C4 C11 1.42(3) .
C4 C5 1.43(3) .
N2 C10 1.34(3) .
N2 C6 1.34(3) .
C6 C7 1.39(4) .
C7 C8 1.39(4) .
C8 C9 1.39(3) .
C9 C10 1.40(3) .
C9 C20 1.43(3) .
C11 C12 1.17(3) .
C12 C14 1.46(3) .
C13 C18 1.39(3) .
C13 C14 1.40(3) .
C14 C15 1.41(3) .
C15 C16 1.36(4) .
C16 C17 1.38(4) .
C17 C18 1.40(3) .
C18 C19 1.43(4) .
C19 C20 1.19(3) .
C21 C22 1.18(3) .
C22 C23 1.42(3) .
C23 C24 1.36(4) .
C23 C28 1.39(4) .
C24 C25 1.41(4) .
C25 C26 1.39(4) .
C26 C27 1.35(4) .
C26 C29 1.44(3) .
C27 C28 1.39(4) .
C29 C30 1.20(4) .
C30 Pt1 1.96(3) 3_665
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 0.130 0.012 0.013 9 2 ' '
2 0.652 -0.056 0.109 155 46 ' '
3 0.250 0.017 0.250 329 113 ' '
4 0.848 -0.071 0.390 155 45 ' '
5 0.152 0.020 0.609 155 45 ' '
6 0.750 0.002 0.750 329 112 ' '
7 0.348 0.012 0.890 155 43 ' '
8 0.869 -0.012 0.987 9 2 ' '
9 0.630 0.488 0.513 9 2 ' '
10 0.369 0.512 0.487 9 2 ' '
