#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:43:07 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178960 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/89/4118928.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_4118928
loop_
_publ_author_name
'Galyna G. Dubinina'
'Randi S. Price'
'Khalil A. Abboud'
'Geoffrey Wicks'
'Pawel Wnuk'
'Yuriy Stepanenko'
'Mikhail Drobizhev'
'Aleksander Rebane'
'Kirk S. Schanze'
_publ_section_title
;
 Phenylene Vinylene Platinum(II) Acetylides with Prodigious Two-Photon
 Absorption
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19346
_journal_page_last               19349
_journal_paper_doi               10.1021/ja309393c
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C118 H160 N2 O P4 Pt2'
_chemical_formula_weight         2136.54
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-06-25 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 125.790(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   48.040(3)
_cell_length_b                   9.2092(6)
_cell_length_c                   31.412(2)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.31
_cell_volume                     11272.8(13)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Triumph'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            101003
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    2.582
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_correction_T_min  0.4435
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       needles
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         1.524
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         12936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0404P)²+35.7807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                10702
_reflns_number_total             12936
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja309393c_si_003.cif
_cod_data_source_block           dubi2
_cod_original_cell_volume        11272.7(13)
_cod_database_code               4118928
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -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 0.116478(3) 0.583272(12) 0.140610(5) 0.02453(4) Uani 1 1 d . . .
P1 P 0.14147(2) 0.78435(9) 0.19196(4) 0.03027(19) Uani 1 1 d . A .
P2 P 0.09140(3) 0.40342(14) 0.07782(5) 0.0207(2) Uiso 0.60 1 d P A 1
P2' P 0.09219(5) 0.3662(2) 0.09656(9) 0.0244(4) Uiso 0.40 1 d P A 2
C1 C 0.07584(8) 0.7117(4) 0.09396(13) 0.0327(7) Uani 1 1 d . A .
C2 C 0.05274(8) 0.7950(4) 0.06755(13) 0.0372(8) Uani 1 1 d . . .
C3 C 0.02628(8) 0.8984(4) 0.03324(13) 0.0395(9) Uani 1 1 d . A .
C4 C 0.00462(9) 0.9530(5) 0.04555(13) 0.0419(10) Uani 1 1 d . . .
H4A H 0.0078 0.9209 0.0768 0.050 Uiso 1 1 calc R A .
C5 C 0.02142(8) 0.9473(4) -0.01375(13) 0.0390(9) Uani 1 1 d . . .
C6 C 0.04378(9) 0.8886(4) -0.02716(14) 0.0405(9) Uani 1 1 d . A .
H6A H 0.0608 0.8219 -0.0028 0.049 Uiso 1 1 calc R . .
C7 C 0.04312(9) 0.9170(4) -0.06888(15) 0.0377(8) Uani 1 1 d . . .
H7A H 0.0276 0.9894 -0.0925 0.045 Uiso 1 1 calc R A .
C8 C 0.06480(9) 0.8438(4) -0.08130(16) 0.0365(8) Uani 1 1 d . A .
C9 C 0.05712(10) 0.8526(4) -0.13119(17) 0.0429(9) Uani 1 1 d . . .
H9A H 0.0395 0.9166 -0.1561 0.052 Uiso 1 1 calc R A .
C10 C 0.09268(9) 0.7564(4) -0.04450(16) 0.0417(9) Uani 1 1 d . . .
H10A H 0.0994 0.7516 -0.0095 0.050 Uiso 1 1 calc R A .
C11 C 0.07462(11) 0.7699(4) -0.14551(18) 0.0465(9) Uani 1 1 d . A .
H11A H 0.0683 0.7755 -0.1803 0.056 Uiso 1 1 calc R . .
C12 C 0.11057(10) 0.6773(4) -0.05861(17) 0.0443(9) Uani 1 1 d . A .
H12A H 0.1297 0.6203 -0.0329 0.053 Uiso 1 1 calc R . .
C13 C 0.10109(10) 0.6797(4) -0.10949(17) 0.0419(9) Uani 1 1 d . . .
N1 N 0.11835(10) 0.5888(4) -0.12371(16) 0.0491(9) Uani 1 1 d . A .
C21 C 0.12776(11) 0.6463(5) -0.15492(19) 0.050(1) Uani 1 1 d . . .
C22 C 0.14298(13) 0.7798(6) -0.1438(2) 0.0673(14) Uani 1 1 d . A .
H22A H 0.1474 0.8350 -0.1148 0.081 Uiso 1 1 calc R . .
C23 C 0.15199(15) 0.8342(7) -0.1767(3) 0.086(2) Uani 1 1 d . . .
H23A H 0.1622 0.9274 -0.1704 0.103 Uiso 1 1 calc R A .
C24 C 0.14577(13) 0.7504(6) -0.2179(2) 0.0677(15) Uani 1 1 d . A .
H24A H 0.1529 0.7845 -0.2387 0.081 Uiso 1 1 calc R . .
C25 C 0.12972(14) 0.6202(6) -0.2291(2) 0.0697(15) Uani 1 1 d . . .
H25A H 0.1247 0.5660 -0.2586 0.084 Uiso 1 1 calc R A .
C26 C 0.12078(13) 0.5670(5) -0.19808(19) 0.0587(12) Uani 1 1 d . A .
H26A H 0.1097 0.4753 -0.2059 0.070 Uiso 1 1 calc R . .
C31 C 0.12360(12) 0.4393(5) -0.10903(18) 0.0502(11) Uani 1 1 d . . .
C32 C 0.10104(14) 0.3648(5) -0.1023(2) 0.0569(12) Uani 1 1 d . A .
H32A H 0.0815 0.4132 -0.1085 0.068 Uiso 1 1 calc R . .
C33 C 0.10697(18) 0.2217(5) -0.0869(2) 0.0779(17) Uani 1 1 d . . .
H33A H 0.0918 0.1739 -0.0814 0.094 Uiso 1 1 calc R A .
C34 C 0.1338(2) 0.1471(6) -0.0793(3) 0.094(2) Uani 1 1 d . A .
H34A H 0.1374 0.0481 -0.0688 0.112 Uiso 1 1 calc R . .
C35 C 0.15552(18) 0.2174(6) -0.0870(2) 0.085(2) Uani 1 1 d . . .
H35A H 0.1741 0.1650 -0.0826 0.103 Uiso 1 1 calc R A .
C36 C 0.15129(14) 0.3651(6) -0.1012(2) 0.0665(14) Uani 1 1 d . A .
H36A H 0.1671 0.4127 -0.1054 0.080 Uiso 1 1 calc R . .
C41 C 0.11527(15) 0.8912(7) 0.2036(2) 0.0236(13) Uiso 0.60 1 d P A 1
H41A H 0.1289 0.9750 0.2261 0.028 Uiso 0.60 1 calc PR A 1
H41B H 0.0955 0.9298 0.1697 0.028 Uiso 0.60 1 calc PR A 1
C42 C 0.10176(17) 0.8063(8) 0.2302(3) 0.0301(14) Uiso 0.60 1 d P A 1
H42A H 0.0902 0.7167 0.2099 0.036 Uiso 0.60 1 calc PR A 1
H42B H 0.1213 0.7774 0.2659 0.036 Uiso 0.60 1 calc PR A 1
C43 C 0.07645(19) 0.8963(8) 0.2338(3) 0.0413(15) Uiso 0.60 1 d P A 1
H43A H 0.0869 0.9918 0.2496 0.050 Uiso 0.60 1 calc PR A 1
H43B H 0.0555 0.9137 0.1980 0.050 Uiso 0.60 1 calc PR A 1
C44 C 0.0664(2) 0.8228(11) 0.2664(4) 0.065(2) Uiso 0.60 1 d P A 1
H44D H 0.0506 0.8855 0.2680 0.098 Uiso 0.60 1 calc PR A 1
H44E H 0.0870 0.8056 0.3020 0.098 Uiso 0.60 1 calc PR A 1
H44F H 0.0552 0.7299 0.2502 0.098 Uiso 0.60 1 calc PR A 1
C41' C 0.1134(2) 0.8581(11) 0.2121(4) 0.027(2) Uiso 0.40 1 d P A 2
H41C H 0.1269 0.9332 0.2392 0.033 Uiso 0.40 1 calc PR A 2
H41D H 0.0936 0.9079 0.1811 0.033 Uiso 0.40 1 calc PR A 2
C42' C 0.0998(3) 0.7572(14) 0.2323(5) 0.046(3) Uiso 0.40 1 d P A 2
H42C H 0.1189 0.7206 0.2672 0.055 Uiso 0.40 1 calc PR A 2
H42D H 0.0889 0.6731 0.2084 0.055 Uiso 0.40 1 calc PR A 2
C43' C 0.0736(4) 0.8343(18) 0.2369(6) 0.072(4) Uiso 0.40 1 d P A 2
H43C H 0.0848 0.9189 0.2605 0.086 Uiso 0.40 1 calc PR A 2
H43D H 0.0550 0.8720 0.2018 0.086 Uiso 0.40 1 calc PR A 2
C44' C 0.0586(5) 0.749(2) 0.2558(8) 0.098(5) Uiso 0.40 1 d P A 2
H44A H 0.0430 0.8088 0.2589 0.147 Uiso 0.40 1 calc PR A 2
H44B H 0.0766 0.7093 0.2903 0.147 Uiso 0.40 1 calc PR A 2
H44C H 0.0457 0.6687 0.2313 0.147 Uiso 0.40 1 calc PR A 2
C51 C 0.14467(13) 0.9156(5) 0.1471(2) 0.0223(10) Uiso 0.60 1 d P A 1
H51A H 0.1212 0.9403 0.1165 0.027 Uiso 0.60 1 calc PR A 1
H51B H 0.1558 1.0065 0.1667 0.027 Uiso 0.60 1 calc PR A 1
C52 C 0.16487(14) 0.8539(6) 0.1275(2) 0.0241(10) Uiso 0.60 1 d P A 1
H52A H 0.1895 0.8478 0.1572 0.029 Uiso 0.60 1 calc PR A 1
H52B H 0.1566 0.7545 0.1139 0.029 Uiso 0.60 1 calc PR A 1
C53 C 0.16085(14) 0.9472(6) 0.0849(2) 0.0266(11) Uiso 0.60 1 d P A 1
H53A H 0.1672 1.0483 0.0978 0.032 Uiso 0.60 1 calc PR A 1
H53B H 0.1364 0.9471 0.0544 0.032 Uiso 0.60 1 calc PR A 1
C54 C 0.18291(19) 0.8969(8) 0.0664(3) 0.0414(15) Uiso 0.60 1 d P A 1
H54D H 0.1787 0.9607 0.0382 0.062 Uiso 0.60 1 calc PR A 1
H54E H 0.1768 0.7969 0.0534 0.062 Uiso 0.60 1 calc PR A 1
H54F H 0.2072 0.9013 0.0959 0.062 Uiso 0.60 1 calc PR A 1
C51' C 0.1525(3) 0.9239(11) 0.1722(4) 0.041(2) Uiso 0.40 1 d P A 2
H51C H 0.1314 0.9736 0.1436 0.049 Uiso 0.40 1 calc PR A 2
H51D H 0.1655 0.9934 0.2017 0.049 Uiso 0.40 1 calc PR A 2
C52' C 0.1742(3) 0.8865(14) 0.1527(5) 0.058(3) Uiso 0.40 1 d P A 2
H52C H 0.1908 0.9662 0.1627 0.070 Uiso 0.40 1 calc PR A 2
H52D H 0.1875 0.7975 0.1708 0.070 Uiso 0.40 1 calc PR A 2
C53' C 0.1546(4) 0.8630(18) 0.0955(6) 0.073(4) Uiso 0.40 1 d P A 2
H53C H 0.1382 0.9442 0.0773 0.087 Uiso 0.40 1 calc PR A 2
H53D H 0.1410 0.7726 0.0864 0.087 Uiso 0.40 1 calc PR A 2
C54' C 0.1771(5) 0.851(2) 0.0744(7) 0.087(5) Uiso 0.40 1 d P A 2
H54A H 0.1622 0.8342 0.0364 0.130 Uiso 0.40 1 calc PR A 2
H54B H 0.1932 0.7701 0.0918 0.130 Uiso 0.40 1 calc PR A 2
H54C H 0.1899 0.9416 0.0818 0.130 Uiso 0.40 1 calc PR A 2
C61 C 0.18534(12) 0.7828(5) 0.24960(18) 0.0203(9) Uiso 0.60 1 d P A 1
H61A H 0.1998 0.7325 0.2412 0.024 Uiso 0.60 1 calc PR A 1
H61B H 0.1936 0.8842 0.2593 0.024 Uiso 0.60 1 calc PR A 1
C62 C 0.18973(13) 0.7068(5) 0.2972(2) 0.0233(10) Uiso 0.60 1 d P A 1
H62A H 0.1794 0.7679 0.3105 0.028 Uiso 0.60 1 calc PR A 1
H62B H 0.1775 0.6127 0.2859 0.028 Uiso 0.60 1 calc PR A 1
C63 C 0.22751(16) 0.6810(7) 0.3412(2) 0.0384(13) Uiso 0.60 1 d P A 1
H63A H 0.2372 0.6111 0.3292 0.046 Uiso 0.60 1 calc PR A 1
H63B H 0.2403 0.7735 0.3499 0.046 Uiso 0.60 1 calc PR A 1
C64 C 0.2319(2) 0.6223(10) 0.3897(4) 0.050(2) Uiso 0.60 1 d P A 1
H64D H 0.2563 0.6068 0.4173 0.075 Uiso 0.60 1 calc PR A 1
H64E H 0.2196 0.5299 0.3813 0.075 Uiso 0.60 1 calc PR A 1
H64F H 0.2226 0.6921 0.4019 0.075 Uiso 0.60 1 calc PR A 1
C61' C 0.1809(3) 0.7241(13) 0.2623(4) 0.052(3) Uiso 0.40 1 d P A 2
H61C H 0.1743 0.6350 0.2720 0.063 Uiso 0.40 1 calc PR A 2
H61D H 0.1999 0.6978 0.2599 0.063 Uiso 0.40 1 calc PR A 2
C62' C 0.1935(3) 0.8252(16) 0.3034(5) 0.069(3) Uiso 0.40 1 d P A 2
H62C H 0.1780 0.8297 0.3144 0.083 Uiso 0.40 1 calc PR A 2
H62D H 0.1946 0.9230 0.2913 0.083 Uiso 0.40 1 calc PR A 2
C63' C 0.2301(4) 0.7767(18) 0.3504(6) 0.080(4) Uiso 0.40 1 d P A 2
H63C H 0.2445 0.7666 0.3376 0.096 Uiso 0.40 1 calc PR A 2
H63D H 0.2401 0.8553 0.3769 0.096 Uiso 0.40 1 calc PR A 2
C64' C 0.2321(7) 0.644(3) 0.376(1) 0.123(9) Uiso 0.40 1 d P A 2
H64A H 0.2562 0.6228 0.4043 0.184 Uiso 0.40 1 calc PR A 2
H64B H 0.2227 0.5639 0.3505 0.184 Uiso 0.40 1 calc PR A 2
H64C H 0.2190 0.6532 0.3907 0.184 Uiso 0.40 1 calc PR A 2
C71 C 0.07589(14) 0.2583(6) 0.0995(2) 0.0300(11) Uiso 0.60 1 d P A 1
H71A H 0.0627 0.1871 0.0706 0.036 Uiso 0.60 1 calc PR A 1
H71B H 0.0959 0.2072 0.1297 0.036 Uiso 0.60 1 calc PR A 1
C72 C 0.05298(15) 0.3138(6) 0.1155(2) 0.0316(12) Uiso 0.60 1 d P A 1
H72A H 0.0618 0.4089 0.1332 0.038 Uiso 0.60 1 calc PR A 1
H72B H 0.0294 0.3288 0.0835 0.038 Uiso 0.60 1 calc PR A 1
C73 C 0.05163(16) 0.2106(7) 0.1518(2) 0.0342(12) Uiso 0.60 1 d P A 1
H73A H 0.0754 0.1855 0.1815 0.041 Uiso 0.60 1 calc PR A 1
H73B H 0.0401 0.1198 0.1325 0.041 Uiso 0.60 1 calc PR A 1
C74 C 0.03288(19) 0.2723(8) 0.1733(3) 0.0476(16) Uiso 0.60 1 d P A 1
H74D H 0.0330 0.2008 0.1965 0.071 Uiso 0.60 1 calc PR A 1
H74E H 0.0091 0.2947 0.1441 0.071 Uiso 0.60 1 calc PR A 1
H74F H 0.0444 0.3612 0.1931 0.071 Uiso 0.60 1 calc PR A 1
C71' C 0.0843(2) 0.2351(10) 0.1322(4) 0.038(2) Uiso 0.40 1 d P A 2
H71C H 0.0745 0.1456 0.1109 0.046 Uiso 0.40 1 calc PR A 2
H71D H 0.1065 0.2090 0.1653 0.046 Uiso 0.40 1 calc PR A 2
C72' C 0.0600(2) 0.2895(10) 0.1453(4) 0.0345(19) Uiso 0.40 1 d P A 2
H72C H 0.0372 0.3086 0.1121 0.041 Uiso 0.40 1 calc PR A 2
H72D H 0.0689 0.3825 0.1645 0.041 Uiso 0.40 1 calc PR A 2
C73' C 0.0558(3) 0.1822(12) 0.1783(4) 0.046(2) Uiso 0.40 1 d P A 2
H73C H 0.0450 0.0925 0.1576 0.055 Uiso 0.40 1 calc PR A 2
H73D H 0.0789 0.1561 0.2098 0.055 Uiso 0.40 1 calc PR A 2
C74' C 0.0349(3) 0.2383(14) 0.1955(5) 0.054(3) Uiso 0.40 1 d P A 2
H74A H 0.0334 0.1641 0.2165 0.081 Uiso 0.40 1 calc PR A 2
H74B H 0.0117 0.2618 0.1646 0.081 Uiso 0.40 1 calc PR A 2
H74C H 0.0456 0.3259 0.2168 0.081 Uiso 0.40 1 calc PR A 2
C81 C 0.05609(16) 0.4579(7) 0.0134(3) 0.0358(13) Uiso 0.60 1 d P A 1
H81A H 0.0361 0.4751 0.0142 0.043 Uiso 0.60 1 calc PR A 1
H81B H 0.0621 0.5522 0.0055 0.043 Uiso 0.60 1 calc PR A 1
C82 C 0.0448(2) 0.3544(9) -0.0324(3) 0.0526(17) Uiso 0.60 1 d P A 1
H82A H 0.0643 0.3405 -0.0347 0.063 Uiso 0.60 1 calc PR A 1
H82B H 0.0394 0.2588 -0.0244 0.063 Uiso 0.60 1 calc PR A 1
C83 C 0.0150(3) 0.4027(11) -0.0836(4) 0.075(3) Uiso 0.60 1 d P A 1
H83A H 0.0184 0.5067 -0.0874 0.090 Uiso 0.60 1 calc PR A 1
H83B H -0.0053 0.3966 -0.0829 0.090 Uiso 0.60 1 calc PR A 1
C84 C 0.0063(2) 0.3269(10) -0.1316(3) 0.070(2) Uiso 0.60 1 d P A 1
H84D H -0.0140 0.3719 -0.1625 0.105 Uiso 0.60 1 calc PR A 1
H84E H 0.0016 0.2244 -0.1299 0.105 Uiso 0.60 1 calc PR A 1
H84F H 0.0257 0.3342 -0.1341 0.105 Uiso 0.60 1 calc PR A 1
C81' C 0.0504(3) 0.3818(11) 0.0344(4) 0.041(2) Uiso 0.40 1 d P A 2
H81C H 0.0382 0.2881 0.0264 0.049 Uiso 0.40 1 calc PR A 2
H81D H 0.0369 0.4565 0.0376 0.049 Uiso 0.40 1 calc PR A 2
C82' C 0.0522(3) 0.4208(13) -0.0098(4) 0.045(2) Uiso 0.40 1 d P A 2
H82C H 0.0631 0.3406 -0.0160 0.054 Uiso 0.40 1 calc PR A 2
H82D H 0.0666 0.5084 -0.0003 0.054 Uiso 0.40 1 calc PR A 2
C83' C 0.0163(3) 0.4506(13) -0.0606(5) 0.053(3) Uiso 0.40 1 d P A 2
H83C H -0.0002 0.3761 -0.0654 0.063 Uiso 0.40 1 calc PR A 2
H83D H 0.0080 0.5471 -0.0587 0.063 Uiso 0.40 1 calc PR A 2
C84' C 0.0190(3) 0.4462(13) -0.1042(5) 0.052(3) Uiso 0.40 1 d P A 2
H84A H -0.0036 0.4639 -0.1371 0.078 Uiso 0.40 1 calc PR A 2
H84B H 0.0274 0.3506 -0.1056 0.078 Uiso 0.40 1 calc PR A 2
H84C H 0.0351 0.5212 -0.0994 0.078 Uiso 0.40 1 calc PR A 2
C91 C 0.12162(13) 0.3104(6) 0.0700(2) 0.0228(10) Uiso 0.60 1 d P A 1
H91A H 0.1393 0.2628 0.1036 0.027 Uiso 0.60 1 calc PR A 1
H91B H 0.1092 0.2333 0.0432 0.027 Uiso 0.60 1 calc PR A 1
C92 C 0.13932(14) 0.4092(6) 0.0538(2) 0.0290(11) Uiso 0.60 1 d P A 1
H92A H 0.1480 0.4966 0.0764 0.035 Uiso 0.60 1 calc PR A 1
H92B H 0.1225 0.4411 0.0171 0.035 Uiso 0.60 1 calc PR A 1
C93 C 0.16899(16) 0.3320(7) 0.0584(2) 0.0332(12) Uiso 0.60 1 d P A 1
H93A H 0.1602 0.2428 0.0368 0.040 Uiso 0.60 1 calc PR A 1
H93B H 0.1860 0.3024 0.0954 0.040 Uiso 0.60 1 calc PR A 1
C94 C 0.18689(17) 0.4259(7) 0.0410(2) 0.0383(13) Uiso 0.60 1 d P A 1
H94D H 0.2057 0.3706 0.0447 0.057 Uiso 0.60 1 calc PR A 1
H94E H 0.1961 0.5133 0.0628 0.057 Uiso 0.60 1 calc PR A 1
H94F H 0.1703 0.4538 0.0041 0.057 Uiso 0.60 1 calc PR A 1
C91' C 0.1201(2) 0.2665(10) 0.0848(4) 0.0323(18) Uiso 0.40 1 d P A 2
H91C H 0.1378 0.2152 0.1175 0.039 Uiso 0.40 1 calc PR A 2
H91D H 0.1062 0.1918 0.0577 0.039 Uiso 0.40 1 calc PR A 2
C92' C 0.1379(2) 0.3565(11) 0.0675(4) 0.037(2) Uiso 0.40 1 d P A 2
H92C H 0.1492 0.4400 0.0916 0.044 Uiso 0.40 1 calc PR A 2
H92D H 0.1206 0.3952 0.0319 0.044 Uiso 0.40 1 calc PR A 2
C93' C 0.1651(3) 0.2678(15) 0.0666(5) 0.056(3) Uiso 0.40 1 d P A 2
H93C H 0.1826 0.2304 0.1023 0.067 Uiso 0.40 1 calc PR A 2
H93D H 0.1538 0.1834 0.0428 0.067 Uiso 0.40 1 calc PR A 2
C94' C 0.1818(4) 0.3561(18) 0.0489(6) 0.074(4) Uiso 0.40 1 d P A 2
H94A H 0.1987 0.2969 0.0488 0.111 Uiso 0.40 1 calc PR A 2
H94B H 0.1933 0.4387 0.0727 0.111 Uiso 0.40 1 calc PR A 2
H94C H 0.1646 0.3917 0.0133 0.111 Uiso 0.40 1 calc PR A 2
C101 C 0.15712(8) 0.4546(3) 0.18760(14) 0.0289(7) Uani 1 1 d . A .
C102 C 0.18057(9) 0.3731(3) 0.21436(15) 0.0330(8) Uani 1 1 d . . .
C103 C 0.20797(8) 0.2707(3) 0.24632(16) 0.0360(8) Uani 1 1 d . A .
C104 C 0.22224(10) 0.2520(4) 0.29950(18) 0.0474(10) Uani 1 1 d . . .
H10B H 0.2143 0.3094 0.3155 0.057 Uiso 1 1 calc R A .
C105 C 0.22098(10) 0.1863(4) 0.2245(2) 0.0471(10) Uani 1 1 d . . .
H10C H 0.2119 0.1978 0.1885 0.056 Uiso 1 1 calc R A .
C106 C 0.24816(11) 0.1494(5) 0.3293(2) 0.0595(13) Uani 1 1 d . A .
H10D H 0.2574 0.1360 0.3653 0.071 Uiso 1 1 calc R . .
C107 C 0.24694(12) 0.0864(4) 0.2550(2) 0.0570(13) Uani 1 1 d . A .
H10E H 0.2556 0.0302 0.2397 0.068 Uiso 1 1 calc R . .
C108 C 0.26023(11) 0.0677(4) 0.3067(2) 0.0630(15) Uani 1 1 d . . .
H10F H 0.2779 -0.0017 0.3271 0.076 Uiso 1 1 calc R A .
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'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 '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
C1 Pt1 C101 179.70(14) .
C1 Pt1 P1 85.57(10) .
C101 Pt1 P1 94.34(9) .
C1 Pt1 P2 90.02(10) .
C101 Pt1 P2 90.11(10) .
P1 Pt1 P2 169.82(4) .
C1 Pt1 P2' 97.90(11) .
C101 Pt1 P2' 82.16(10) .
P1 Pt1 P2' 173.66(6) .
P2 Pt1 P2' 16.48(5) .
C51' P1 C41 93.9(4) .
C51' P1 C61 86.5(4) .
C41 P1 C61 110.2(2) .
C51' P1 C41' 107.0(5) .
C41 P1 C41' 13.3(3) .
C61 P1 C41' 107.8(3) .
C51' P1 C51 18.9(4) .
C41 P1 C51 99.8(3) .
C61 P1 C51 101.1(2) .
C41' P1 C51 113.0(3) .
C51' P1 C61' 109.4(5) .
C41 P1 C61' 104.7(4) .
C61 P1 C61' 23.1(3) .
C41' P1 C61' 97.5(4) .
C51 P1 C61' 124.1(4) .
C51' P1 Pt1 121.4(4) .
C41 P1 Pt1 116.5(2) .
C61 P1 Pt1 121.73(16) .
C41' P1 Pt1 109.9(3) .
C51 P1 Pt1 103.07(17) .
C61' P1 Pt1 109.1(3) .
C81 P2 C91 106.4(3) .
C81 P2 C71 107.5(3) .
C91 P2 C71 103.6(3) .
C81 P2 Pt1 116.2(2) .
C91 P2 Pt1 113.25(17) .
C71 P2 Pt1 109.11(18) .
C81' P2' C71' 102.5(4) .
C81' P2' C91' 107.6(4) .
C71' P2' C91' 103.4(4) .
C81' P2' Pt1 115.4(3) .
C71' P2' Pt1 114.5(3) .
C91' P2' Pt1 112.3(3) .
C2 C1 Pt1 176.3(3) .
C1 C2 C3 174.8(4) .
C4 C3 C5 118.3(3) .
C4 C3 C2 120.3(3) .
C5 C3 C2 121.4(3) .
C5 C4 C3 122.7(4) 5_575
C5 C4 H4A 118.7 5_575
C3 C4 H4A 118.7 .
C4 C5 C3 119.0(3) 5_575
C4 C5 C6 122.5(4) 5_575
C3 C5 C6 118.5(3) .
C7 C6 C5 128.1(3) .
C7 C6 H6A 116.0 .
C5 C6 H6A 116.0 .
C6 C7 C8 124.3(4) .
C6 C7 H7A 117.9 .
C8 C7 H7A 117.9 .
C9 C8 C10 117.4(3) .
C9 C8 C7 120.7(3) .
C10 C8 C7 121.8(3) .
C8 C9 C11 121.5(4) .
C8 C9 H9A 119.2 .
C11 C9 H9A 119.2 .
C12 C10 C8 120.8(4) .
C12 C10 H10A 119.6 .
C8 C10 H10A 119.6 .
C13 C11 C9 120.4(4) .
C13 C11 H11A 119.8 .
C9 C11 H11A 119.8 .
C13 C12 C10 121.0(4) .
C13 C12 H12A 119.5 .
C10 C12 H12A 119.5 .
C11 C13 C12 118.7(3) .
C11 C13 N1 121.6(4) .
C12 C13 N1 119.7(4) .
C21 N1 C13 118.9(3) .
C21 N1 C31 121.5(3) .
C13 N1 C31 119.5(3) .
C22 C21 C26 120.5(4) .
C22 C21 N1 120.3(4) .
C26 C21 N1 119.3(4) .
C21 C22 C23 118.3(6) .
C21 C22 H22A 120.9 .
C23 C22 H22A 120.9 .
C24 C23 C22 119.5(6) .
C24 C23 H23A 120.2 .
C22 C23 H23A 120.2 .
C25 C24 C23 121.1(5) .
C25 C24 H24A 119.4 .
C23 C24 H24A 119.4 .
C24 C25 C26 120.0(6) .
C24 C25 H25A 120.0 .
C26 C25 H25A 120.0 .
C25 C26 C21 120.5(5) .
C25 C26 H26A 119.7 .
C21 C26 H26A 119.7 .
C36 C31 C32 118.7(5) .
C36 C31 N1 120.3(5) .
C32 C31 N1 121.1(4) .
C33 C32 C31 120.3(5) .
C33 C32 H32A 119.8 .
C31 C32 H32A 119.8 .
C34 C33 C32 121.9(6) .
C34 C33 H33A 119.1 .
C32 C33 H33A 119.1 .
C33 C34 C35 118.4(5) .
C33 C34 H34A 120.8 .
C35 C34 H34A 120.8 .
C34 C35 C36 122.1(5) .
C34 C35 H35A 119.0 .
C36 C35 H35A 119.0 .
C31 C36 C35 118.6(6) .
C31 C36 H36A 120.7 .
C35 C36 H36A 120.7 .
C42 C41 P1 113.6(4) .
C42 C41 H41A 108.8 .
P1 C41 H41A 108.8 .
C42 C41 H41B 108.8 .
P1 C41 H41B 108.8 .
H41A C41 H41B 107.7 .
C43 C42 C41 111.7(6) .
C43 C42 H42A 109.3 .
C41 C42 H42A 109.3 .
C43 C42 H42B 109.3 .
C41 C42 H42B 109.3 .
H42A C42 H42B 107.9 .
C44 C43 C42 112.8(7) .
C44 C43 H43A 109.0 .
C42 C43 H43A 109.0 .
C44 C43 H43B 109.0 .
C42 C43 H43B 109.0 .
H43A C43 H43B 107.8 .
C43 C44 H44D 109.5 .
C43 C44 H44E 109.5 .
H44D C44 H44E 109.5 .
C43 C44 H44F 109.5 .
H44D C44 H44F 109.5 .
H44E C44 H44F 109.5 .
C42' C41' P1 119.5(7) .
C42' C41' H41C 107.4 .
P1 C41' H41C 107.4 .
C42' C41' H41D 107.4 .
P1 C41' H41D 107.4 .
H41C C41' H41D 107.0 .
C41' C42' C43' 110.2(11) .
C41' C42' H42C 109.6 .
C43' C42' H42C 109.6 .
C41' C42' H42D 109.6 .
C43' C42' H42D 109.6 .
H42C C42' H42D 108.1 .
C44' C43' C42' 115.7(15) .
C44' C43' H43C 108.4 .
C42' C43' H43C 108.4 .
C44' C43' H43D 108.4 .
C42' C43' H43D 108.4 .
H43C C43' H43D 107.4 .
C43' C44' H44A 109.5 .
C43' C44' H44B 109.5 .
H44A C44' H44B 109.5 .
C43' C44' H44C 109.5 .
H44A C44' H44C 109.5 .
H44B C44' H44C 109.5 .
C52 C51 P1 113.6(3) .
C52 C51 H51A 108.8 .
P1 C51 H51A 108.8 .
C52 C51 H51B 108.8 .
P1 C51 H51B 108.8 .
H51A C51 H51B 107.7 .
C53 C52 C51 111.4(4) .
C53 C52 H52A 109.4 .
C51 C52 H52A 109.4 .
C53 C52 H52B 109.4 .
C51 C52 H52B 109.4 .
H52A C52 H52B 108.0 .
C52 C53 C54 113.8(5) .
C52 C53 H53A 108.8 .
C54 C53 H53A 108.8 .
C52 C53 H53B 108.8 .
C54 C53 H53B 108.8 .
H53A C53 H53B 107.7 .
C53 C54 H54D 109.5 .
C53 C54 H54E 109.5 .
H54D C54 H54E 109.5 .
C53 C54 H54F 109.5 .
H54D C54 H54F 109.5 .
H54E C54 H54F 109.5 .
C52' C51' P1 115.0(8) .
C52' C51' H51C 108.5 .
P1 C51' H51C 108.5 .
C52' C51' H51D 108.5 .
P1 C51' H51D 108.5 .
H51C C51' H51D 107.5 .
C53' C52' C51' 114.9(11) .
C53' C52' H52C 108.5 .
C51' C52' H52C 108.5 .
C53' C52' H52D 108.5 .
C51' C52' H52D 108.5 .
H52C C52' H52D 107.5 .
C52' C53' C54' 114.6(12) .
C52' C53' H53C 108.6 .
C54' C53' H53C 108.6 .
C52' C53' H53D 108.6 .
C54' C53' H53D 108.6 .
H53C C53' H53D 107.6 .
C53' C54' H54A 109.5 .
C53' C54' H54B 109.5 .
H54A C54' H54B 109.5 .
C53' C54' H54C 109.5 .
H54A C54' H54C 109.5 .
H54B C54' H54C 109.5 .
C62 C61 P1 113.1(4) .
C62 C61 H61A 109.0 .
P1 C61 H61A 109.0 .
C62 C61 H61B 109.0 .
P1 C61 H61B 109.0 .
H61A C61 H61B 107.8 .
C63 C62 C61 111.3(4) .
C63 C62 H62A 109.4 .
C61 C62 H62A 109.4 .
C63 C62 H62B 109.4 .
C61 C62 H62B 109.4 .
H62A C62 H62B 108.0 .
C64 C63 C62 111.1(6) .
C64 C63 H63A 109.4 .
C62 C63 H63A 109.4 .
C64 C63 H63B 109.4 .
C62 C63 H63B 109.4 .
H63A C63 H63B 108.0 .
C63 C64 H64D 109.5 .
C63 C64 H64E 109.5 .
H64D C64 H64E 109.5 .
C63 C64 H64F 109.5 .
H64D C64 H64F 109.5 .
H64E C64 H64F 109.5 .
C62' C61' P1 117.2(9) .
C62' C61' H61C 108.0 .
P1 C61' H61C 108.0 .
C62' C61' H61D 108.0 .
P1 C61' H61D 108.0 .
H61C C61' H61D 107.2 .
C61' C62' C63' 108.8(12) .
C61' C62' H62C 109.9 .
C63' C62' H62C 109.9 .
C61' C62' H62D 109.9 .
C63' C62' H62D 109.9 .
H62C C62' H62D 108.3 .
C64' C63' C62' 116.4(16) .
C64' C63' H63C 108.2 .
C62' C63' H63C 108.2 .
C64' C63' H63D 108.2 .
C62' C63' H63D 108.2 .
H63C C63' H63D 107.3 .
C63' C64' H64A 109.5 .
C63' C64' H64B 109.5 .
H64A C64' H64B 109.5 .
C63' C64' H64C 109.5 .
H64A C64' H64C 109.5 .
H64B C64' H64C 109.5 .
C72 C71 P2 113.6(4) .
C72 C71 H71A 108.8 .
P2 C71 H71A 108.8 .
C72 C71 H71B 108.8 .
P2 C71 H71B 108.8 .
H71A C71 H71B 107.7 .
C73 C72 C71 113.1(5) .
C73 C72 H72A 109.0 .
C71 C72 H72A 109.0 .
C73 C72 H72B 109.0 .
C71 C72 H72B 109.0 .
H72A C72 H72B 107.8 .
C72 C73 C74 113.5(5) .
C72 C73 H73A 108.9 .
C74 C73 H73A 108.9 .
C72 C73 H73B 108.9 .
C74 C73 H73B 108.9 .
H73A C73 H73B 107.7 .
C73 C74 H74D 109.5 .
C73 C74 H74E 109.5 .
H74D C74 H74E 109.5 .
C73 C74 H74F 109.5 .
H74D C74 H74F 109.5 .
H74E C74 H74F 109.5 .
C72' C71' P2' 114.3(7) .
C72' C71' H71C 108.7 .
P2' C71' H71C 108.7 .
C72' C71' H71D 108.7 .
P2' C71' H71D 108.7 .
H71C C71' H71D 107.6 .
C71' C72' C73' 113.2(8) .
C71' C72' H72C 108.9 .
C73' C72' H72C 108.9 .
C71' C72' H72D 108.9 .
C73' C72' H72D 108.9 .
H72C C72' H72D 107.8 .
C74' C73' C72' 114.1(9) .
C74' C73' H73C 108.7 .
C72' C73' H73C 108.7 .
C74' C73' H73D 108.7 .
C72' C73' H73D 108.7 .
H73C C73' H73D 107.6 .
C73' C74' H74A 109.5 .
C73' C74' H74B 109.5 .
H74A C74' H74B 109.5 .
C73' C74' H74C 109.5 .
H74A C74' H74C 109.5 .
H74B C74' H74C 109.5 .
C82 C81 P2 117.9(5) .
C82 C81 H81A 107.8 .
P2 C81 H81A 107.8 .
C82 C81 H81B 107.8 .
P2 C81 H81B 107.8 .
H81A C81 H81B 107.2 .
C83 C82 C81 115.1(7) .
C83 C82 H82A 108.5 .
C81 C82 H82A 108.5 .
C83 C82 H82B 108.5 .
C81 C82 H82B 108.5 .
H82A C82 H82B 107.5 .
C82 C83 C84 119.1(9) .
C82 C83 H83A 107.5 .
C84 C83 H83A 107.5 .
C82 C83 H83B 107.5 .
C84 C83 H83B 107.5 .
H83A C83 H83B 107.0 .
C83 C84 H84D 109.5 .
C83 C84 H84E 109.5 .
H84D C84 H84E 109.5 .
C83 C84 H84F 109.5 .
H84D C84 H84F 109.5 .
H84E C84 H84F 109.5 .
C82' C81' P2' 113.3(7) .
C82' C81' H81C 108.9 .
P2' C81' H81C 108.9 .
C82' C81' H81D 108.9 .
P2' C81' H81D 108.9 .
H81C C81' H81D 107.7 .
C81' C82' C83' 111.8(9) .
C81' C82' H82C 109.2 .
C83' C82' H82C 109.2 .
C81' C82' H82D 109.2 .
C83' C82' H82D 109.2 .
H82C C82' H82D 107.9 .
C84' C83' C82' 108.(1) .
C84' C83' H83C 110.1 .
C82' C83' H83C 110.1 .
C84' C83' H83D 110.1 .
C82' C83' H83D 110.1 .
H83C C83' H83D 108.4 .
C83' C84' H84A 109.5 .
C83' C84' H84B 109.5 .
H84A C84' H84B 109.5 .
C83' C84' H84C 109.5 .
H84A C84' H84C 109.5 .
H84B C84' H84C 109.5 .
C92 C91 P2 114.2(4) .
C92 C91 H91A 108.7 .
P2 C91 H91A 108.7 .
C92 C91 H91B 108.7 .
P2 C91 H91B 108.7 .
H91A C91 H91B 107.6 .
C91 C92 C93 111.4(5) .
C91 C92 H92A 109.4 .
C93 C92 H92A 109.4 .
C91 C92 H92B 109.4 .
C93 C92 H92B 109.4 .
H92A C92 H92B 108.0 .
C92 C93 C94 113.2(5) .
C92 C93 H93A 108.9 .
C94 C93 H93A 108.9 .
C92 C93 H93B 108.9 .
C94 C93 H93B 108.9 .
H93A C93 H93B 107.8 .
C93 C94 H94D 109.5 .
C93 C94 H94E 109.5 .
H94D C94 H94E 109.5 .
C93 C94 H94F 109.5 .
H94D C94 H94F 109.5 .
H94E C94 H94F 109.5 .
C92' C91' P2' 115.8(7) .
C92' C91' H91C 108.3 .
P2' C91' H91C 108.3 .
C92' C91' H91D 108.3 .
P2' C91' H91D 108.3 .
H91C C91' H91D 107.4 .
C91' C92' C93' 112.2(9) .
C91' C92' H92C 109.2 .
C93' C92' H92C 109.2 .
C91' C92' H92D 109.2 .
C93' C92' H92D 109.2 .
H92C C92' H92D 107.9 .
C94' C93' C92' 111.7(12) .
C94' C93' H93C 109.3 .
C92' C93' H93C 109.3 .
C94' C93' H93D 109.3 .
C92' C93' H93D 109.3 .
H93C C93' H93D 107.9 .
C93' C94' H94A 109.5 .
C93' C94' H94B 109.5 .
H94A C94' H94B 109.5 .
C93' C94' H94C 109.5 .
H94A C94' H94C 109.5 .
H94B C94' H94C 109.5 .
C102 C101 Pt1 177.3(3) .
C101 C102 C103 177.9(3) .
C104 C103 C105 118.0(3) .
C104 C103 C102 121.5(3) .
C105 C103 C102 120.5(4) .
C103 C104 C106 120.4(4) .
C103 C104 H10B 119.8 .
C106 C104 H10B 119.8 .
C107 C105 C103 120.5(5) .
C107 C105 H10C 119.7 .
C103 C105 H10C 119.7 .
C108 C106 C104 120.2(5) .
C108 C106 H10D 119.9 .
C104 C106 H10D 119.9 .
C108 C107 C105 120.7(4) .
C108 C107 H10E 119.6 .
C105 C107 H10E 119.6 .
C107 C108 C106 120.1(4) .
C107 C108 H10F 119.9 .
C106 C108 H10F 119.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 2.003(3) .
Pt1 C101 2.006(3) .
Pt1 P1 2.2819(8) .
Pt1 P2 2.3033(12) .
Pt1 P2' 2.320(2) .
P1 C51' 1.644(10) .
P1 C41 1.797(6) .
P1 C61 1.805(5) .
P1 C41' 1.917(9) .
P1 C51 1.929(5) .
P1 C61' 1.969(11) .
P2 C81 1.792(6) .
P2 C91 1.822(5) .
P2 C71 1.842(6) .
P2' C81' 1.81(1) .
P2' C71' 1.832(10) .
P2' C91' 1.835(9) .
C1 C2 1.196(5) .
C2 C3 1.443(5) .
C3 C4 1.399(5) .
C3 C5 1.426(5) .
C4 C5 1.394(5) 5_575
C4 H4A 0.9500 .
C5 C4 1.395(5) 5_575
C5 C6 1.467(4) .
C6 C7 1.318(5) .
C6 H6A 0.9500 .
C7 C8 1.472(4) .
C7 H7A 0.9500 .
C8 C9 1.387(5) .
C8 C10 1.402(5) .
C9 C11 1.390(5) .
C9 H9A 0.9500 .
C10 C12 1.383(5) .
C10 H10A 0.9500 .
C11 C13 1.380(6) .
C11 H11A 0.9500 .
C12 C13 1.382(6) .
C12 H12A 0.9500 .
C13 N1 1.422(4) .
N1 C21 1.401(5) .
N1 C31 1.426(5) .
C21 C22 1.368(7) .
C21 C26 1.397(7) .
C22 C23 1.425(7) .
C22 H22A 0.9500 .
C23 C24 1.380(9) .
C23 H23A 0.9500 .
C24 C25 1.356(8) .
C24 H24A 0.9500 .
C25 C26 1.365(7) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C31 C36 1.384(6) .
C31 C32 1.399(7) .
C32 C33 1.375(7) .
C32 H32A 0.9500 .
C33 C34 1.353(8) .
C33 H33A 0.9500 .
C34 C35 1.364(9) .
C34 H34A 0.9500 .
C35 C36 1.409(8) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C41 C42 1.536(9) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.53(1) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.523(12) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44D 0.9800 .
C44 H44E 0.9800 .
C44 H44F 0.9800 .
C41' C42' 1.476(15) .
C41' H41C 0.9900 .
C41' H41D 0.9900 .
C42' C43' 1.526(19) .
C42' H42C 0.9900 .
C42' H42D 0.9900 .
C43' C44' 1.41(2) .
C43' H43C 0.9900 .
C43' H43D 0.9900 .
C44' H44A 0.9800 .
C44' H44B 0.9800 .
C44' H44C 0.9800 .
C51 C52 1.530(7) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.506(7) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.547(9) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54D 0.9800 .
C54 H54E 0.9800 .
C54 H54F 0.9800 .
C51' C52' 1.526(16) .
C51' H51C 0.9900 .
C51' H51D 0.9900 .
C52' C53' 1.476(18) .
C52' H52C 0.9900 .
C52' H52D 0.9900 .
C53' C54' 1.57(2) .
C53' H53C 0.9900 .
C53' H53D 0.9900 .
C54' H54A 0.9800 .
C54' H54B 0.9800 .
C54' H54C 0.9800 .
C61 C62 1.550(7) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.525(8) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.509(11) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64D 0.9800 .
C64 H64E 0.9800 .
C64 H64F 0.9800 .
C61' C62' 1.409(17) .
C61' H61C 0.9900 .
C61' H61D 0.9900 .
C62' C63' 1.560(19) .
C62' H62C 0.9900 .
C62' H62D 0.9900 .
C63' C64' 1.44(3) .
C63' H63C 0.9900 .
C63' H63D 0.9900 .
C64' H64A 0.9800 .
C64' H64B 0.9800 .
C64' H64C 0.9800 .
C71 C72 1.541(8) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.514(8) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 C74 1.517(9) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 H74D 0.9800 .
C74 H74E 0.9800 .
C74 H74F 0.9800 .
C71' C72' 1.528(12) .
C71' H71C 0.9900 .
C71' H71D 0.9900 .
C72' C73' 1.529(14) .
C72' H72C 0.9900 .
C72' H72D 0.9900 .
C73' C74' 1.487(15) .
C73' H73C 0.9900 .
C73' H73D 0.9900 .
C74' H74A 0.9800 .
C74' H74B 0.9800 .
C74' H74C 0.9800 .
C81 C82 1.535(9) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 C83 1.463(12) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 C84 1.482(13) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 H84D 0.9800 .
C84 H84E 0.9800 .
C84 H84F 0.9800 .
C81' C82' 1.482(14) .
C81' H81C 0.9900 .
C81' H81D 0.9900 .
C82' C83' 1.542(15) .
C82' H82C 0.9900 .
C82' H82D 0.9900 .
C83' C84' 1.452(16) .
C83' H83C 0.9900 .
C83' H83D 0.9900 .
C84' H84A 0.9800 .
C84' H84B 0.9800 .
C84' H84C 0.9800 .
C91 C92 1.522(8) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 C93 1.522(8) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 C94 1.529(9) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 H94D 0.9800 .
C94 H94E 0.9800 .
C94 H94F 0.9800 .
C91' C92' 1.499(13) .
C91' H91C 0.9900 .
C91' H91D 0.9900 .
C92' C93' 1.555(15) .
C92' H92C 0.9900 .
C92' H92D 0.9900 .
C93' C94' 1.463(19) .
C93' H93C 0.9900 .
C93' H93D 0.9900 .
C94' H94A 0.9800 .
C94' H94B 0.9800 .
C94' H94C 0.9800 .
C101 C102 1.196(5) .
C102 C103 1.444(5) .
C103 C104 1.397(6) .
C103 C105 1.403(5) .
C104 C106 1.399(5) .
C104 H10B 0.9500 .
C105 C107 1.387(5) .
C105 H10C 0.9500 .
C106 C108 1.375(7) .
C106 H10D 0.9500 .
C107 C108 1.365(8) .
C107 H10E 0.9500 .
C108 H10F 0.9500 .
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 0.250 0.728 0.000 225 39 ' '
2 0.750 0.228 0.000 225 39 ' '
3 0.500 -0.084 0.250 76 4 ' '
4 1.000 0.416 0.250 76 4 ' '
5 0.250 0.229 0.500 225 39 ' '
6 0.750 0.729 0.500 225 39 ' '
7 0.500 0.084 0.750 76 4 ' '
8 1.000 0.584 0.750 76 4 ' '
