#------------------------------------------------------------------------------
#$Date: 2020-12-06 15:07:46 +0200 (Sun, 06 Dec 2020) $
#$Revision: 259602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/91/1559118.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_1559118
loop_
_publ_author_name
'Yuntawattana, Nattawut'
'McGuire, Thomas M.'
'Durr, Christopher B.'
'Buchard, Antoine'
'Williams, Charlotte K.'
_publ_section_title
;
 Indium phosphasalen catalysts showing high isoselectivity and activity in
 racemic lactide and lactone ring opening polymerizations
;
_journal_issue                   21
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              7226
_journal_page_last               7239
_journal_paper_doi               10.1039/D0CY01484B
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C52 H77 In N2 O3 P2'
_chemical_formula_weight         954.91
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2017-08-21T17:10:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-07-23 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                105.160(4)
_cell_angle_beta                 107.065(4)
_cell_angle_gamma                96.826(4)
_cell_formula_units_Z            2
_cell_length_a                   14.2993(6)
_cell_length_b                   14.3196(6)
_cell_length_c                   17.8201(6)
_cell_measurement_reflns_used    7003
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.275
_cell_measurement_theta_min      3.279
_cell_volume                     3290.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0208014
_diffrn_orient_matrix_UB_12      0.1050889
_diffrn_orient_matrix_UB_13      0.0122575
_diffrn_orient_matrix_UB_21      0.0972188
_diffrn_orient_matrix_UB_22      0.0342593
_diffrn_orient_matrix_UB_23      -0.0151431
_diffrn_orient_matrix_UB_31      -0.0584322
_diffrn_orient_matrix_UB_32      -0.0281277
_diffrn_orient_matrix_UB_33      -0.0931769
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.1415
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36127
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.761
_diffrn_reflns_theta_min         2.73
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.571
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.62754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.964
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
TITL shelxt_a.res in P-1
CELL   14.2993   14.3196   17.8201    105.16    107.07     96.83
SPGR P-1
# Solvent Accessible Volume =      1149
# Electrons Found in S.A.V. =       211
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.284 0.914 0.358 !       4.81 eA-3
C102 0.870 0.018 0.154 !       3.00 eA-3
C103 0.341 0.076 0.451 !       3.00 eA-3
C104 0.580 1.008 0.277 !       2.47 eA-3
C105 0.933 0.975 0.112 !       2.37 eA-3
C106 0.359 0.972 0.436 !       2.34 eA-3
C107 0.281 0.975 0.305 !       2.34 eA-3
C108 0.313 0.078 0.366 !       2.28 eA-3
C109 0.973 0.921 0.145 !       2.27 eA-3
C110 0.924 0.991 0.251 !       2.10 eA-3
Q111 0.575 0.380 0.223 !       1.99 eA-3
C112 0.645 0.059 0.279 !       1.97 eA-3
C113 0.984 0.918 0.221 !       1.96 eA-3
C114 0.736 0.066 0.343 !       1.89 eA-3
C115 0.719 0.053 0.388 !       1.88 eA-3
C116 0.714 0.950 0.345 !       1.86 eA-3
C117 0.982 0.919 0.490 !       1.81 eA-3
C118 0.627 0.934 0.351 !       1.76 eA-3
C119 0.030 0.986 0.451 !       1.75 eA-3
Q120 0.597 0.513 0.246 !       1.52 eA-3
C121 0.929 0.927 0.487 !       1.43 eA-3
Q122 0.517 0.420 0.222 !       1.37 eA-3
Q123 0.014 0.073 0.209 !       1.24 eA-3
C124 0.043 0.023 0.250 !       1.19 eA-3
Q125 0.651 0.474 0.232 !       1.10 eA-3
Q126 0.654 0.468 0.279 !       1.05 eA-3
Q127 0.208 0.375 0.433 !       0.90 eA-3
Q128 0.719 0.638 0.361 !       0.78 eA-3
Q129 0.773 0.202 0.000 !       0.75 eA-3
Q130 0.331 0.591 0.112 !       0.72 eA-3
Q131 0.123 0.755 0.077 !       0.71 eA-3
Q132 0.232 0.566 0.203 !       0.70 eA-3
Q133 0.769 0.641 0.011 !       0.68 eA-3
Q134 0.638 0.584 0.113 !       0.66 eA-3
Q135 0.420 0.154 0.251 !       0.66 eA-3
Q136 0.767 0.501 0.169 !       0.65 eA-3
Q137 0.811 0.773 0.167 !       0.65 eA-3
Q138 0.074 0.462 0.308 !       0.65 eA-3
Q139 0.330 0.928 0.018 !       0.65 eA-3
Q140 0.832 0.287 0.355 !       0.65 eA-3
Q141 0.853 0.362 0.376 !       0.65 eA-3
Q142 0.413 0.107 0.177 !       0.64 eA-3
Q143 0.625 0.406 0.297 !       0.64 eA-3
Q144 0.094 0.352 0.343 !       0.64 eA-3
Q145 0.249 0.676 0.276 !       0.63 eA-3
Q146 0.829 0.381 0.356 !       0.63 eA-3
Q147 0.231 0.215 0.039 !       0.63 eA-3
Q148 0.763 0.703 0.327 !       0.63 eA-3
Q149 0.230 0.640 0.195 !       0.63 eA-3
Q150 0.514 0.097 0.052 !       0.62 eA-3
Q151 0.404 0.525 0.275 !       0.61 eA-3
Q152 0.233 0.098 0.181 !       0.61 eA-3
Q153 0.643 0.140 0.111 !       0.61 eA-3
Q154 0.442 0.933 0.081 !       0.61 eA-3
Q155 0.710 0.408 0.355 !       0.60 eA-3
Q156 0.608 0.508 0.032 !       0.60 eA-3
Q157 0.706 0.574 0.310 !       0.59 eA-3
Q158 0.936 0.490 0.151 !       0.59 eA-3
Q159 0.387 0.757 0.206 !       0.59 eA-3
Q160 0.347 0.525 0.140 !       0.59 eA-3
Q161 0.949 0.698 0.187 !       0.59 eA-3
Q162 0.465 0.216 0.199 !       0.58 eA-3
Q163 0.454 0.578 0.139 !       0.58 eA-3
Q164 0.077 0.401 0.176 !       0.58 eA-3
Q165 0.605 0.669 0.302 !       0.58 eA-3
Q166 0.360 0.892 0.089 !       0.57 eA-3
Q167 0.609 0.609 0.038 !       0.57 eA-3
Q168 0.295 0.314 0.700 !       0.56 eA-3
Q169 0.781 0.293 0.386 !       0.56 eA-3
Q170 0.877 0.603 0.081 !       0.56 eA-3
Q171 0.384 0.239 0.072 !       0.56 eA-3
Q172 0.733 0.264 0.312 !       0.56 eA-3
Q173 0.639 0.179 0.491 !       0.55 eA-3
Q174 0.223 0.513 0.081 !       0.55 eA-3
Q175 0.347 0.752 0.386 !       0.54 eA-3
Q176 0.103 0.390 0.081 !       0.53 eA-3
Q177 0.012 0.704 0.058 !       0.53 eA-3
Q178 0.856 0.635 0.061 !       0.53 eA-3
Q179 0.060 0.726 0.392 !       0.53 eA-3
Q180 0.689 0.751 0.175 !       0.53 eA-3
Q181 0.686 0.650 0.285 !       0.53 eA-3
Q182 0.202 0.241 0.242 !       0.52 eA-3
Q183 0.039 0.467 0.073 !       0.52 eA-3
Q184 0.141 0.723 0.404 !       0.52 eA-3
Q185 0.536 0.228 0.377 !       0.52 eA-3
Q186 0.799 0.565 0.239 !       0.52 eA-3
Q187 0.225 0.027 0.112 !       0.51 eA-3
Q188 0.150 0.446 0.485 !       0.51 eA-3
Q189 0.578 0.202 0.123 !       0.51 eA-3
Q190 0.298 0.493 0.374 !       0.51 eA-3
Q191 0.941 0.343 0.379 !       0.51 eA-3
Q192 0.718 0.773 0.092 !       0.51 eA-3
Q193 0.770 0.636 0.170 !       0.51 eA-3
Q194 0.629 0.623 0.342 !       0.50 eA-3
Q195 0.082 0.632 0.043 !       0.50 eA-3

;
_refine_diff_density_max         1.852
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         13579
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0973P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1842
_reflns_Friedel_coverage         0
_reflns_number_gt                9941
_reflns_number_total             13579
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cy01484b2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 1559113--1559118.cif.'
_cod_original_cell_volume        3290.3(2)
_cod_database_code               1559118
_shelx_estimated_absorpt_t_min   0.717
_shelx_estimated_absorpt_t_max   0.842
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
'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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6309(3) 0.6249(3) 0.7717(3) 0.0452(9) Uani 1 1 d . . . . .
C2 C 0.6377(3) 0.5397(3) 0.7144(3) 0.0435(9) Uani 1 1 d . . . . .
C3 C 0.7060(4) 0.5434(3) 0.6717(3) 0.0469(10) Uani 1 1 d . . . . .
H3 H 0.708883 0.484305 0.633685 0.056 Uiso 1 1 calc R U . . .
C4 C 0.7691(4) 0.6313(4) 0.6839(3) 0.0547(11) Uani 1 1 d . . . . .
C5 C 0.7639(4) 0.7146(4) 0.7420(3) 0.0502(10) Uani 1 1 d . . . . .
H5 H 0.808291 0.775035 0.752344 0.06 Uiso 1 1 calc R U . . .
C6 C 0.6974(3) 0.7161(3) 0.7869(3) 0.0444(9) Uani 1 1 d . . . . .
C7 C 0.6922(4) 0.8128(3) 0.8457(3) 0.0473(9) Uani 1 1 d . . . . .
C8 C 0.5923(4) 0.8403(4) 0.8064(3) 0.0524(11) Uani 1 1 d . . . . .
H8A H 0.591021 0.851909 0.75436 0.079 Uiso 1 1 calc R U . . .
H8B H 0.585775 0.900482 0.844358 0.079 Uiso 1 1 calc R U . . .
H8C H 0.536657 0.785939 0.79561 0.079 Uiso 1 1 calc R U . . .
C9 C 0.7001(4) 0.8032(4) 0.9314(3) 0.0551(11) Uani 1 1 d . . . . .
H9A H 0.64465 0.751423 0.925645 0.083 Uiso 1 1 calc R U . . .
H9B H 0.696755 0.866366 0.967583 0.083 Uiso 1 1 calc R U . . .
H9C H 0.763849 0.785555 0.955449 0.083 Uiso 1 1 calc R U . . .
C10 C 0.7758(4) 0.8994(4) 0.8590(3) 0.0548(11) Uani 1 1 d . . . . .
H10A H 0.840864 0.881715 0.877906 0.082 Uiso 1 1 calc R U . . .
H10B H 0.772726 0.957944 0.900844 0.082 Uiso 1 1 calc R U . . .
H10C H 0.767164 0.913952 0.806957 0.082 Uiso 1 1 calc R U . . .
C11 C 0.8394(4) 0.6355(4) 0.6337(3) 0.0645(14) Uani 1 1 d D . . . .
C15 C 0.5544(3) 0.3505(3) 0.5880(3) 0.0450(9) Uani 1 1 d . . . . .
C16 C 0.4927(4) 0.3785(4) 0.5256(4) 0.0608(12) Uani 1 1 d . . . . .
H16 H 0.452469 0.424356 0.538496 0.073 Uiso 1 1 calc R U . . .
C17 C 0.4890(5) 0.3412(5) 0.4458(3) 0.0685(15) Uani 1 1 d . . . . .
H17 H 0.445712 0.360701 0.403642 0.082 Uiso 1 1 calc R U . . .
C18 C 0.5472(5) 0.2756(5) 0.4258(3) 0.0666(14) Uani 1 1 d . . . . .
H18 H 0.546352 0.25199 0.370577 0.08 Uiso 1 1 calc R U . . .
C19 C 0.6065(5) 0.2445(5) 0.4862(3) 0.0657(14) Uani 1 1 d . . . . .
H19 H 0.645627 0.198004 0.471998 0.079 Uiso 1 1 calc R U . . .
C20 C 0.6105(4) 0.2796(4) 0.5673(3) 0.0534(11) Uani 1 1 d . . . . .
H20 H 0.65038 0.256271 0.608413 0.064 Uiso 1 1 calc R U . . .
C23 C 0.0998(4) 0.3746(4) 0.7336(3) 0.0582(12) Uani 1 1 d . . . . .
C24 C 0.0774(6) 0.3947(8) 0.6590(5) 0.094(2) Uani 1 1 d . . . . .
H24 H 0.125929 0.436695 0.649029 0.112 Uiso 1 1 calc R U . . .
C25 C -0.0166(8) 0.3531(10) 0.5987(6) 0.119(4) Uani 1 1 d . . . . .
H25 H -0.032348 0.366807 0.547614 0.143 Uiso 1 1 calc R U . . .
C26 C -0.0861(7) 0.2925(9) 0.6131(7) 0.121(4) Uani 1 1 d . . . . .
H26 H -0.150098 0.264394 0.571939 0.145 Uiso 1 1 calc R U . . .
C27 C -0.0643(6) 0.2725(6) 0.6853(7) 0.103(3) Uani 1 1 d . . . . .
H27 H -0.113228 0.229744 0.694057 0.123 Uiso 1 1 calc R U . . .
C28 C 0.0281(5) 0.3130(5) 0.7471(5) 0.0784(18) Uani 1 1 d . . . . .
H28 H 0.042088 0.298873 0.798 0.094 Uiso 1 1 calc R U . . .
C29 C 0.2632(4) 0.3747(4) 0.8880(4) 0.0614(13) Uani 1 1 d . . . . .
C30 C 0.2523(5) 0.2633(5) 0.8510(5) 0.0825(19) Uani 1 1 d . . . . .
H30A H 0.270964 0.233729 0.895585 0.124 Uiso 1 1 calc R U . . .
H30B H 0.296265 0.251395 0.818001 0.124 Uiso 1 1 calc R U . . .
H30C H 0.182695 0.233439 0.815692 0.124 Uiso 1 1 calc R U . . .
C31 C 0.2045(5) 0.3958(6) 0.9477(4) 0.0737(16) Uani 1 1 d . . . . .
H31A H 0.132908 0.36897 0.91718 0.111 Uiso 1 1 calc R U . . .
H31B H 0.215706 0.467427 0.973364 0.111 Uiso 1 1 calc R U . . .
H31C H 0.227117 0.364415 0.990576 0.111 Uiso 1 1 calc R U . . .
C32 C 0.3741(5) 0.4224(5) 0.9382(4) 0.0683(14) Uani 1 1 d . . . . .
H32A H 0.381886 0.494325 0.959772 0.102 Uiso 1 1 calc R U . . .
H32B H 0.414573 0.407497 0.902477 0.102 Uiso 1 1 calc R U . . .
H32C H 0.396499 0.395903 0.984355 0.102 Uiso 1 1 calc R U . . .
C33 C 0.2258(3) 0.5601(3) 0.8582(3) 0.0473(10) Uani 1 1 d . . . . .
C34 C 0.1374(4) 0.5746(4) 0.8742(3) 0.0489(10) Uani 1 1 d . . . . .
H34 H 0.079296 0.522842 0.847918 0.059 Uiso 1 1 calc R U . . .
C35 C 0.1327(4) 0.6607(4) 0.9265(3) 0.0480(10) Uani 1 1 d . . . . .
C36 C 0.2209(4) 0.7348(3) 0.9636(3) 0.0480(10) Uani 1 1 d . . . . .
H36 H 0.219255 0.794752 1.001431 0.058 Uiso 1 1 calc R U . . .
C37 C 0.3100(4) 0.7264(3) 0.9490(3) 0.0477(10) Uani 1 1 d . . . . .
C38 C 0.3145(4) 0.6363(4) 0.8931(3) 0.0470(10) Uani 1 1 d . . . . .
C39 C 0.0401(4) 0.6797(4) 0.9505(3) 0.0551(11) Uani 1 1 d . . . . .
C40 C -0.0505(4) 0.5946(5) 0.9009(4) 0.0643(14) Uani 1 1 d . . . . .
H40A H -0.108513 0.610621 0.916201 0.096 Uiso 1 1 calc R U . . .
H40B H -0.035897 0.533913 0.913021 0.096 Uiso 1 1 calc R U . . .
H40C H -0.065143 0.58476 0.841777 0.096 Uiso 1 1 calc R U . . .
C41 C 0.0648(4) 0.6908(6) 1.0428(4) 0.0710(17) Uani 1 1 d . . . . .
H41A H 0.124397 0.743594 1.075238 0.107 Uiso 1 1 calc R U . . .
H41B H 0.077721 0.628325 1.052155 0.107 Uiso 1 1 calc R U . . .
H41C H 0.00814 0.707489 1.059932 0.107 Uiso 1 1 calc R U . . .
C42 C 0.0124(5) 0.7744(6) 0.9362(4) 0.0726(16) Uani 1 1 d . . . . .
H42A H -0.000736 0.76946 0.878012 0.109 Uiso 1 1 calc R U . . .
H42B H 0.067703 0.830755 0.971093 0.109 Uiso 1 1 calc R U . . .
H42C H -0.047808 0.784144 0.950369 0.109 Uiso 1 1 calc R U . . .
C43 C 0.4013(4) 0.8121(3) 0.9906(3) 0.0508(10) Uani 1 1 d . . . . .
C44 C 0.3830(5) 0.8994(4) 1.0515(4) 0.0647(14) Uani 1 1 d . . . . .
H44A H 0.36122 0.876316 1.09203 0.097 Uiso 1 1 calc R U . . .
H44B H 0.330999 0.927943 1.021395 0.097 Uiso 1 1 calc R U . . .
H44C H 0.445128 0.949931 1.080139 0.097 Uiso 1 1 calc R U . . .
C45 C 0.4913(4) 0.7792(4) 1.0389(4) 0.0618(13) Uani 1 1 d . . . . .
H45A H 0.550134 0.83367 1.061471 0.093 Uiso 1 1 calc R U . . .
H45B H 0.504284 0.722147 1.002021 0.093 Uiso 1 1 calc R U . . .
H45C H 0.477196 0.760503 1.084239 0.093 Uiso 1 1 calc R U . . .
C46 C 0.4246(5) 0.8509(4) 0.9245(4) 0.0695(16) Uani 1 1 d . . . . .
H46A H 0.487467 0.900642 0.949775 0.104 Uiso 1 1 calc R U . . .
H46B H 0.370232 0.880914 0.899948 0.104 Uiso 1 1 calc R U . . .
H46C H 0.431203 0.795907 0.881504 0.104 Uiso 1 1 calc R U . . .
C49 C 0.6324(5) 0.3613(4) 0.7686(3) 0.0576(12) Uani 1 1 d . . . . .
C50 C 0.5819(6) 0.2521(4) 0.7451(4) 0.0798(19) Uani 1 1 d . . . . .
H50A H 0.584309 0.215908 0.69102 0.12 Uiso 1 1 calc R U . . .
H50B H 0.511946 0.247174 0.742396 0.12 Uiso 1 1 calc R U . . .
H50C H 0.617054 0.223554 0.78672 0.12 Uiso 1 1 calc R U . . .
C51 C 0.7419(5) 0.3733(5) 0.7760(4) 0.0717(16) Uani 1 1 d . . . . .
H51A H 0.772795 0.443837 0.793924 0.108 Uiso 1 1 calc R U . . .
H51B H 0.747328 0.340582 0.722261 0.108 Uiso 1 1 calc R U . . .
H51C H 0.776461 0.343084 0.816711 0.108 Uiso 1 1 calc R U . . .
C52 C 0.6217(7) 0.4167(6) 0.8507(4) 0.087(2) Uani 1 1 d . . . . .
H52A H 0.65739 0.390677 0.89411 0.131 Uiso 1 1 calc R U . . .
H52B H 0.550632 0.407266 0.845143 0.131 Uiso 1 1 calc R U . . .
H52C H 0.650057 0.487395 0.865515 0.131 Uiso 1 1 calc R U . . .
N1 N 0.4536(4) 0.4289(3) 0.6928(3) 0.0653(13) Uani 1 1 d D . . . .
N2 N 0.3004(3) 0.4324(3) 0.7525(3) 0.0614(12) Uani 1 1 d D . . . .
O1 O 0.5670(2) 0.6235(2) 0.8122(2) 0.0466(7) Uani 1 1 d . . . . .
O2 O 0.3974(3) 0.6259(3) 0.8785(2) 0.0507(7) Uani 1 1 d . . . . .
O3 O 0.3498(5) 0.6332(4) 0.6876(3) 0.0914(15) Uani 1 1 d D . . . .
P1 P 0.56322(9) 0.41874(8) 0.69245(7) 0.0444(2) Uani 1 1 d . . . . .
P2 P 0.22703(9) 0.43488(9) 0.80573(8) 0.0496(3) Uani 1 1 d . . . . .
In01 In 0.41331(2) 0.55590(2) 0.76401(2) 0.04508(11) Uani 1 1 d . . . . .
C12A C 0.8228(8) 0.7205(7) 0.5942(6) 0.085(3) Uani 0.698(13) 1 d D . P A 1
H12A H 0.845308 0.784544 0.637872 0.127 Uiso 0.698(13) 1 calc R U P A 1
H12B H 0.751514 0.711084 0.563199 0.127 Uiso 0.698(13) 1 calc R U P A 1
H12C H 0.861253 0.719074 0.55664 0.127 Uiso 0.698(13) 1 calc R U P A 1
C13A C 0.8075(9) 0.5422(7) 0.5536(6) 0.090(4) Uani 0.698(13) 1 d D . P A 1
H13A H 0.851935 0.549522 0.521825 0.134 Uiso 0.698(13) 1 calc R U P A 1
H13B H 0.738341 0.53722 0.519572 0.134 Uiso 0.698(13) 1 calc R U P A 1
H13C H 0.812623 0.482137 0.569768 0.134 Uiso 0.698(13) 1 calc R U P A 1
C14A C 0.9427(7) 0.6461(13) 0.6826(7) 0.121(8) Uani 0.698(13) 1 d D . P A 1
H14A H 0.963903 0.707833 0.728878 0.181 Uiso 0.698(13) 1 calc R U P A 1
H14B H 0.984706 0.647864 0.648152 0.181 Uiso 0.698(13) 1 calc R U P A 1
H14C H 0.949541 0.589951 0.704078 0.181 Uiso 0.698(13) 1 calc R U P A 1
C12B C 0.7828(12) 0.6244(16) 0.5473(8) 0.075(7) Uani 0.302(13) 1 d D . P A 2
H12D H 0.721961 0.572731 0.527782 0.112 Uiso 0.302(13) 1 calc R U P A 2
H12E H 0.824208 0.605945 0.512946 0.112 Uiso 0.302(13) 1 calc R U P A 2
H12F H 0.764459 0.687281 0.543514 0.112 Uiso 0.302(13) 1 calc R U P A 2
C13B C 0.8996(14) 0.5533(12) 0.6400(14) 0.082(9) Uani 0.302(13) 1 d D . P A 2
H13D H 0.853831 0.488336 0.614019 0.123 Uiso 0.302(13) 1 calc R U P A 2
H13E H 0.934756 0.561508 0.698293 0.123 Uiso 0.302(13) 1 calc R U P A 2
H13F H 0.948515 0.55792 0.61171 0.123 Uiso 0.302(13) 1 calc R U P A 2
C14B C 0.9177(13) 0.7354(10) 0.6720(11) 0.082(9) Uani 0.302(13) 1 d D . P A 2
H14D H 0.96385 0.735622 0.64085 0.122 Uiso 0.302(13) 1 calc R U P A 2
H14E H 0.955402 0.743231 0.729745 0.122 Uiso 0.302(13) 1 calc R U P A 2
H14F H 0.883072 0.790202 0.669647 0.122 Uiso 0.302(13) 1 calc R U P A 2
C47A C 0.2574(14) 0.614(2) 0.6305(13) 0.111(5) Uani 0.367(11) 1 d D . P B 3
H47A H 0.228777 0.541783 0.608208 0.133 Uiso 0.367(11) 1 calc R U P B 3
H47B H 0.25996 0.638967 0.584235 0.133 Uiso 0.367(11) 1 calc R U P B 3
C48A C 0.198(2) 0.665(3) 0.6746(17) 0.139(8) Uani 0.367(11) 1 d D . P B 3
H48A H 0.239173 0.729082 0.713298 0.208 Uiso 0.367(11) 1 calc R U P B 3
H48B H 0.175358 0.62501 0.705181 0.208 Uiso 0.367(11) 1 calc R U P B 3
H48C H 0.140033 0.676387 0.634962 0.208 Uiso 0.367(11) 1 calc R U P B 3
C47B C 0.2636(11) 0.6750(16) 0.6919(9) 0.111(5) Uani 0.633(11) 1 d D . P B 4
H47C H 0.230326 0.641794 0.722357 0.133 Uiso 0.633(11) 1 calc R U P B 4
H47D H 0.28796 0.745702 0.725266 0.133 Uiso 0.633(11) 1 calc R U P B 4
C48B C 0.1891(11) 0.6691(19) 0.6154(10) 0.139(8) Uani 0.633(11) 1 d D . P B 4
H48D H 0.221952 0.680244 0.576441 0.208 Uiso 0.633(11) 1 calc R U P B 4
H48E H 0.149849 0.719711 0.625642 0.208 Uiso 0.633(11) 1 calc R U P B 4
H48F H 0.14465 0.603396 0.592034 0.208 Uiso 0.633(11) 1 calc R U P B 4
C21A C 0.3600(7) 0.3501(8) 0.6459(5) 0.047(2) Uani 0.592(19) 1 d D . P C 5
H21A H 0.376016 0.28863 0.616459 0.056 Uiso 0.592(19) 1 calc R U P C 5
H21B H 0.312487 0.372454 0.604914 0.056 Uiso 0.592(19) 1 calc R U P C 5
C22A C 0.3154(8) 0.3323(6) 0.7091(6) 0.047(3) Uani 0.592(19) 1 d D . P C 5
H22A H 0.361341 0.307026 0.748739 0.057 Uiso 0.592(19) 1 calc R U P C 5
H22B H 0.250696 0.283822 0.681952 0.057 Uiso 0.592(19) 1 calc R U P C 5
C21B C 0.3861(10) 0.3310(8) 0.6823(15) 0.062(5) Uani 0.408(19) 1 d D . P C 6
H21C H 0.385398 0.278413 0.633236 0.074 Uiso 0.408(19) 1 calc R U P C 6
H21D H 0.410039 0.309355 0.731659 0.074 Uiso 0.408(19) 1 calc R U P C 6
C22B C 0.2830(10) 0.3526(12) 0.6713(11) 0.067(5) Uani 0.408(19) 1 d D . P C 6
H22C H 0.233861 0.293171 0.663866 0.081 Uiso 0.408(19) 1 calc R U P C 6
H22D H 0.259516 0.377407 0.623603 0.081 Uiso 0.408(19) 1 calc R U P C 6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 122.8(4) . . ?
O1 C1 C6 119.4(4) . . ?
C2 C1 C6 117.9(4) . . ?
C1 C2 C3 121.5(4) . . ?
C1 C2 P1 122.9(3) . . ?
C3 C2 P1 115.5(3) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 116.8(4) . . ?
C3 C4 C11 121.0(5) . . ?
C5 C4 C11 122.2(5) . . ?
C4 C5 C6 124.6(4) . . ?
C4 C5 H5 117.7 . . ?
C6 C5 H5 117.7 . . ?
C5 C6 C1 117.7(4) . . ?
C5 C6 C7 121.0(4) . . ?
C1 C6 C7 121.2(4) . . ?
C6 C7 C10 112.7(4) . . ?
C6 C7 C8 108.0(4) . . ?
C10 C7 C8 106.8(4) . . ?
C6 C7 C9 111.6(4) . . ?
C10 C7 C9 107.2(4) . . ?
C8 C7 C9 110.5(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14A C11 C4 112.2(6) . . ?
C12B C11 C4 111.0(8) . . ?
C12B C11 C13B 111.5(9) . . ?
C4 C11 C13B 108.3(7) . . ?
C12B C11 C14B 109.2(9) . . ?
C4 C11 C14B 110.5(7) . . ?
C13B C11 C14B 106.3(9) . . ?
C14A C11 C12A 112.7(7) . . ?
C4 C11 C12A 108.5(5) . . ?
C14A C11 C13A 110.0(7) . . ?
C4 C11 C13A 112.1(5) . . ?
C12A C11 C13A 100.9(6) . . ?
C16 C15 C20 118.8(4) . . ?
C16 C15 P1 115.4(4) . . ?
C20 C15 P1 125.5(4) . . ?
C17 C16 C15 120.8(5) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 121.1(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 118.9(5) . . ?
C19 C20 H20 120.5 . . ?
C15 C20 H20 120.5 . . ?
C24 C23 C28 119.4(6) . . ?
C24 C23 P2 114.0(5) . . ?
C28 C23 P2 126.6(5) . . ?
C23 C24 C25 119.7(9) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.0(10) . . ?
C26 C25 H25 120 . . ?
C24 C25 H25 120 . . ?
C27 C26 C25 120.4(8) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 121.4(9) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C23 119.0(8) . . ?
C27 C28 H28 120.5 . . ?
C23 C28 H28 120.5 . . ?
C30 C29 C31 110.7(5) . . ?
C30 C29 C32 109.3(5) . . ?
C31 C29 C32 107.3(5) . . ?
C30 C29 P2 111.4(5) . . ?
C31 C29 P2 112.3(4) . . ?
C32 C29 P2 105.8(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 121.9(4) . . ?
C34 C33 P2 115.7(4) . . ?
C38 C33 P2 121.5(3) . . ?
C35 C34 C33 121.7(5) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 116.7(4) . . ?
C34 C35 C39 124.6(5) . . ?
C36 C35 C39 118.6(4) . . ?
C37 C36 C35 124.6(4) . . ?
C37 C36 H36 117.7 . . ?
C35 C36 H36 117.7 . . ?
C36 C37 C38 118.7(4) . . ?
C36 C37 C43 120.8(4) . . ?
C38 C37 C43 120.5(4) . . ?
O2 C38 C33 123.5(4) . . ?
O2 C38 C37 120.1(4) . . ?
C33 C38 C37 116.3(4) . . ?
C42 C39 C40 108.3(5) . . ?
C42 C39 C35 110.8(5) . . ?
C40 C39 C35 111.8(4) . . ?
C42 C39 C41 108.7(5) . . ?
C40 C39 C41 108.6(5) . . ?
C35 C39 C41 108.6(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 C46 110.7(5) . . ?
C45 C43 C37 110.8(4) . . ?
C46 C43 C37 109.0(5) . . ?
C45 C43 C44 107.1(5) . . ?
C46 C43 C44 106.7(4) . . ?
C37 C43 C44 112.4(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 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C51 C49 C52 110.5(6) . . ?
C51 C49 C50 111.5(5) . . ?
C52 C49 C50 108.0(5) . . ?
C51 C49 P1 111.3(4) . . ?
C52 C49 P1 105.1(4) . . ?
C50 C49 P1 110.2(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C21A N1 P1 125.6(5) . . ?
C21B N1 P1 113.8(6) . . ?
C21A N1 In01 107.9(5) . . ?
C21B N1 In01 111.7(6) . . ?
P1 N1 In01 126.5(2) . . ?
C22A N2 P2 117.6(4) . . ?
C22B N2 P2 124.2(7) . . ?
C22A N2 In01 113.9(4) . . ?
C22B N2 In01 107.9(8) . . ?
P2 N2 In01 126.0(2) . . ?
C1 O1 In01 127.8(3) . . ?
C38 O2 In01 127.4(3) . . ?
C47A O3 In01 130.9(14) . . ?
C47B O3 In01 123.2(7) . . ?
N1 P1 C2 109.3(2) . . ?
N1 P1 C15 108.5(2) . . ?
C2 P1 C15 105.3(2) . . ?
N1 P1 C49 115.1(3) . . ?
C2 P1 C49 107.4(2) . . ?
C15 P1 C49 110.8(2) . . ?
N2 P2 C33 111.0(2) . . ?
N2 P2 C23 107.7(3) . . ?
C33 P2 C23 108.1(2) . . ?
N2 P2 C29 113.9(3) . . ?
C33 P2 C29 105.7(3) . . ?
C23 P2 C29 110.4(3) . . ?
O3 In01 O1 104.4(2) . . ?
O3 In01 O2 104.74(19) . . ?
O1 In01 O2 90.15(12) . . ?
O3 In01 N2 109.2(2) . . ?
O1 In01 N2 146.00(18) . . ?
O2 In01 N2 86.63(15) . . ?
O3 In01 N1 109.3(2) . . ?
O1 In01 N1 87.16(15) . . ?
O2 In01 N1 145.49(19) . . ?
N2 In01 N1 76.92(17) . . ?
C11 C12A H12A 109.5 . . ?
C11 C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11 C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11 C13A H13A 109.5 . . ?
C11 C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11 C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C11 C14A H14A 109.5 . . ?
C11 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C11 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C11 C12B H12D 109.5 . . ?
C11 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11 C13B H13D 109.5 . . ?
C11 C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11 C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C11 C14B H14D 109.5 . . ?
C11 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C11 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
O3 C47A C48A 104.9(18) . . ?
O3 C47A H47A 110.8 . . ?
C48A C47A H47A 110.8 . . ?
O3 C47A H47B 110.8 . . ?
C48A C47A H47B 110.8 . . ?
H47A C47A H47B 108.8 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C48B C47B O3 117.8(13) . . ?
C48B C47B H47C 107.9 . . ?
O3 C47B H47C 107.9 . . ?
C48B C47B H47D 107.9 . . ?
O3 C47B H47D 107.9 . . ?
H47C C47B H47D 107.2 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
N1 C21A C22A 106.4(7) . . ?
N1 C21A H21A 110.5 . . ?
C22A C21A H21A 110.5 . . ?
N1 C21A H21B 110.5 . . ?
C22A C21A H21B 110.5 . . ?
H21A C21A H21B 108.6 . . ?
C21A C22A N2 105.0(7) . . ?
C21A C22A H22A 110.8 . . ?
N2 C22A H22A 110.8 . . ?
C21A C22A H22B 110.8 . . ?
N2 C22A H22B 110.8 . . ?
H22A C22A H22B 108.8 . . ?
C22B C21B N1 105.6(12) . . ?
C22B C21B H21C 110.6 . . ?
N1 C21B H21C 110.6 . . ?
C22B C21B H21D 110.6 . . ?
N1 C21B H21D 110.6 . . ?
H21C C21B H21D 108.8 . . ?
C21B C22B N2 102.0(12) . . ?
C21B C22B H22C 111.4 . . ?
N2 C22B H22C 111.4 . . ?
C21B C22B H22D 111.4 . . ?
N2 C22B H22D 111.4 . . ?
H22C C22B H22D 109.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.322(5) . ?
C1 C2 1.406(7) . ?
C1 C6 1.433(6) . ?
C2 C3 1.406(6) . ?
C2 P1 1.803(4) . ?
C3 C4 1.384(7) . ?
C3 H3 0.95 . ?
C4 C5 1.387(7) . ?
C4 C11 1.535(6) . ?
C5 C6 1.408(6) . ?
C5 H5 0.95 . ?
C6 C7 1.527(7) . ?
C7 C10 1.533(6) . ?
C7 C8 1.541(7) . ?
C7 C9 1.542(7) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C14A 1.444(10) . ?
C11 C12B 1.471(12) . ?
C11 C13B 1.547(11) . ?
C11 C14B 1.558(12) . ?
C11 C12A 1.567(9) . ?
C11 C13A 1.583(10) . ?
C15 C16 1.385(8) . ?
C15 C20 1.408(7) . ?
C15 P1 1.822(4) . ?
C16 C17 1.365(8) . ?
C16 H16 0.95 . ?
C17 C18 1.373(9) . ?
C17 H17 0.95 . ?
C18 C19 1.371(9) . ?
C18 H18 0.95 . ?
C19 C20 1.382(7) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C23 C24 1.388(11) . ?
C23 C28 1.388(9) . ?
C23 P2 1.839(6) . ?
C24 C25 1.394(12) . ?
C24 H24 0.95 . ?
C25 C26 1.365(17) . ?
C25 H25 0.95 . ?
C26 C27 1.346(15) . ?
C26 H26 0.95 . ?
C27 C28 1.387(12) . ?
C27 H27 0.95 . ?
C28 H28 0.95 . ?
C29 C30 1.527(9) . ?
C29 C31 1.530(8) . ?
C29 C32 1.540(8) . ?
C29 P2 1.867(6) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C34 1.401(6) . ?
C33 C38 1.428(7) . ?
C33 P2 1.798(5) . ?
C34 C35 1.359(7) . ?
C34 H34 0.95 . ?
C35 C36 1.407(7) . ?
C35 C39 1.538(6) . ?
C36 C37 1.386(6) . ?
C36 H36 0.95 . ?
C37 C38 1.431(7) . ?
C37 C43 1.528(7) . ?
C38 O2 1.304(5) . ?
C39 C42 1.520(9) . ?
C39 C40 1.528(8) . ?
C39 C41 1.538(7) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 C45 1.525(8) . ?
C43 C46 1.527(7) . ?
C43 C44 1.531(7) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C49 C51 1.518(9) . ?
C49 C52 1.532(8) . ?
C49 C50 1.534(8) . ?
C49 P1 1.867(5) . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
N1 C21A 1.501(9) . ?
N1 C21B 1.539(12) . ?
N1 P1 1.593(5) . ?
N1 In01 2.172(4) . ?
N2 C22A 1.512(8) . ?
N2 C22B 1.522(12) . ?
N2 P2 1.606(4) . ?
N2 In01 2.171(4) . ?
O1 In01 2.112(3) . ?
O2 In01 2.115(3) . ?
O3 C47A 1.355(17) . ?
O3 C47B 1.446(13) . ?
O3 In01 2.051(4) . ?
C12A H12A 0.98 . ?
C12A H12B 0.98 . ?
C12A H12C 0.98 . ?
C13A H13A 0.98 . ?
C13A H13B 0.98 . ?
C13A H13C 0.98 . ?
C14A H14A 0.98 . ?
C14A H14B 0.98 . ?
C14A H14C 0.98 . ?
C12B H12D 0.98 . ?
C12B H12E 0.98 . ?
C12B H12F 0.98 . ?
C13B H13D 0.98 . ?
C13B H13E 0.98 . ?
C13B H13F 0.98 . ?
C14B H14D 0.98 . ?
C14B H14E 0.98 . ?
C14B H14F 0.98 . ?
C47A C48A 1.45(2) . ?
C47A H47A 0.99 . ?
C47A H47B 0.99 . ?
C48A H48A 0.98 . ?
C48A H48B 0.98 . ?
C48A H48C 0.98 . ?
C47B C48B 1.437(16) . ?
C47B H47C 0.99 . ?
C47B H47D 0.99 . ?
C48B H48D 0.98 . ?
C48B H48E 0.98 . ?
C48B H48F 0.98 . ?
C21A C22A 1.508(10) . ?
C21A H21A 0.99 . ?
C21A H21B 0.99 . ?
C22A H22A 0.99 . ?
C22A H22B 0.99 . ?
C21B C22B 1.509(16) . ?
C21B H21C 0.99 . ?
C21B H21D 0.99 . ?
C22B H22C 0.99 . ?
C22B H22D 0.99 . ?
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 -0.006 0.000 0.009 1138 211 ' '
2 0.000 0.500 0.500 12 0 ' '
