#------------------------------------------------------------------------------
#$Date: 2020-12-06 15:07:46 +0200 (Sun, 06 Dec 2020) $
#$Revision: 259602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/91/1559115.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_1559115
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_absolute_configuration ad
_chemical_formula_sum            'C57 H85 In N2 O5 P2'
_chemical_formula_weight         1055.02
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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             2017-09-20T10:04:56-00:00
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.12800(10)
_cell_length_b                   18.2363(2)
_cell_length_c                   30.9376(4)
_cell_measurement_reflns_used    17046
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.265
_cell_measurement_theta_min      4.62
_cell_volume                     6278.28(12)
_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 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.993
_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      -0.1318229
_diffrn_orient_matrix_UB_12      0.025245
_diffrn_orient_matrix_UB_13      0.0033038
_diffrn_orient_matrix_UB_21      -0.0073682
_diffrn_orient_matrix_UB_22      0.004422
_diffrn_orient_matrix_UB_23      -0.0496546
_diffrn_orient_matrix_UB_31      -0.0417724
_diffrn_orient_matrix_UB_32      -0.0804757
_diffrn_orient_matrix_UB_33      -0.0016818
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            39863
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.35
_diffrn_reflns_theta_min         3.747
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.81
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.97008
_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    1.116
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
TITL shelxt_a.res in P2(1)2(1)2(1)
CELL   11.1280   18.2363   30.9376     90.00     90.00     90.00
SPGR P212121
# Solvent Accessible Volume =      1399
# Electrons Found in S.A.V. =       128
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.890 0.221 0.522 !       1.38 eA-3
C102 0.111 0.720 0.979 !       1.37 eA-3
C103 0.862 0.267 0.463 !       1.29 eA-3
C104 0.124 0.707 0.902 !       1.25 eA-3
C105 0.126 0.749 0.010 !       1.21 eA-3
C106 0.920 0.206 0.570 !       1.18 eA-3
C107 0.669 0.816 0.024 !       1.14 eA-3
C108 0.217 0.720 0.965 !       1.14 eA-3
C109 0.842 0.785 0.040 !       1.13 eA-3
C110 0.561 0.721 0.944 !       1.07 eA-3
C111 0.515 0.704 0.937 !       1.07 eA-3
C112 0.175 0.719 0.932 !       1.02 eA-3
C113 0.220 0.314 0.415 !       0.91 eA-3
C114 0.455 0.710 0.958 !       0.85 eA-3
C115 0.966 0.248 0.474 !       0.81 eA-3
C116 0.028 0.760 0.086 !       0.69 eA-3
C117 0.095 0.332 0.423 !       0.67 eA-3
Q118 0.310 0.918 0.960 !       0.58 eA-3
C119 0.512 0.313 0.440 !       0.58 eA-3
Q120 0.638 0.159 0.373 !       0.55 eA-3
Q121 0.377 0.859 0.787 !       0.55 eA-3
C122 0.483 0.096 0.586 !       0.54 eA-3
Q123 0.359 0.155 0.890 !       0.54 eA-3
Q124 0.640 0.156 0.116 !       0.53 eA-3
C125 0.078 0.265 0.497 !       0.53 eA-3
Q126 0.638 0.319-0.002 !       0.52 eA-3
Q127 0.642 0.748 0.160 !       0.50 eA-3
;
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 5295 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         13004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0255
_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)+(0.0292P)²+0.4307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0628
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                12392
_reflns_number_total             13004
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cy01484b2.cif
_cod_data_source_block           4a
_cod_depositor_comments
'Adding full bibliography for 1559113--1559118.cif.'
_cod_database_code               1559115
_shelx_estimated_absorpt_t_min   0.516
_shelx_estimated_absorpt_t_max   0.547
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.2216(3) 0.77301(16) 0.61031(10) 0.0223(5) Uani 1 1 d . . . . .
C2 C 0.3220(2) 0.80973(15) 0.59199(10) 0.0212(5) Uani 1 1 d . . . . .
C3 C 0.3099(3) 0.88068(16) 0.57443(10) 0.0235(6) Uani 1 1 d . . . . .
H3 H 0.378522 0.903832 0.562281 0.028 Uiso 1 1 calc R U . . .
C4 C 0.2021(3) 0.91747(16) 0.57430(10) 0.0250(6) Uani 1 1 d . . . . .
C5 C 0.1054(3) 0.88346(17) 0.59542(10) 0.0256(6) Uani 1 1 d . . . . .
H5 H 0.031117 0.909043 0.596847 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1121(3) 0.81445(16) 0.61439(10) 0.0232(6) Uani 1 1 d . . . . .
C7 C 0.0077(3) 0.78459(16) 0.64202(11) 0.0259(6) Uani 1 1 d . . . . .
C8 C -0.1001(3) 0.83643(19) 0.64299(13) 0.0366(8) Uani 1 1 d . . . . .
H8A H -0.132565 0.841854 0.613714 0.055 Uiso 1 1 calc R U . . .
H8B H -0.074748 0.884463 0.65387 0.055 Uiso 1 1 calc R U . . .
H8C H -0.162286 0.816224 0.662018 0.055 Uiso 1 1 calc R U . . .
C9 C -0.0393(3) 0.70986(19) 0.62641(13) 0.0348(7) Uani 1 1 d . . . . .
H9A H -0.101485 0.692267 0.64628 0.052 Uiso 1 1 calc R U . . .
H9B H 0.027152 0.674588 0.625633 0.052 Uiso 1 1 calc R U . . .
H9C H -0.073353 0.71509 0.597368 0.052 Uiso 1 1 calc R U . . .
C10 C 0.0539(3) 0.7767(2) 0.68866(11) 0.0351(7) Uani 1 1 d . . . . .
H10A H 0.0752 0.825095 0.70005 0.053 Uiso 1 1 calc R U . . .
H10B H 0.124999 0.744957 0.688937 0.053 Uiso 1 1 calc R U . . .
H10C H -0.009076 0.75489 0.706708 0.053 Uiso 1 1 calc R U . . .
C11 C 0.1897(3) 0.99449(17) 0.55442(11) 0.0298(7) Uani 1 1 d . . . . .
C12 C 0.2830(4) 1.0068(2) 0.51919(16) 0.0524(11) Uani 1 1 d . . . . .
H12A H 0.271923 1.055618 0.506573 0.079 Uiso 1 1 calc R U . . .
H12B H 0.273456 0.9695 0.496644 0.079 Uiso 1 1 calc R U . . .
H12C H 0.363747 1.003188 0.531668 0.079 Uiso 1 1 calc R U . . .
C13 C 0.2063(7) 1.0512(2) 0.59002(16) 0.077(2) Uani 1 1 d . . . . .
H13A H 0.287995 1.047643 0.601658 0.115 Uiso 1 1 calc R U . . .
H13B H 0.148087 1.04207 0.613169 0.115 Uiso 1 1 calc R U . . .
H13C H 0.193487 1.100404 0.578144 0.115 Uiso 1 1 calc R U . . .
C14 C 0.0662(4) 1.0038(3) 0.53358(19) 0.0586(13) Uani 1 1 d . . . . .
H14A H 0.004336 1.004576 0.556131 0.088 Uiso 1 1 calc R U . . .
H14B H 0.050981 0.962742 0.513868 0.088 Uiso 1 1 calc R U . . .
H14C H 0.063976 1.049933 0.517392 0.088 Uiso 1 1 calc R U . . .
C15 C 0.4906(3) 0.73657(18) 0.53261(11) 0.0304(6) Uani 1 1 d . . . . .
C16 C 0.4567(4) 0.7929(2) 0.49774(11) 0.0389(8) Uani 1 1 d . . . . .
H16A H 0.469604 0.771546 0.469054 0.058 Uiso 1 1 calc R U . . .
H16B H 0.506994 0.836727 0.500971 0.058 Uiso 1 1 calc R U . . .
H16C H 0.371976 0.806511 0.500958 0.058 Uiso 1 1 calc R U . . .
C17 C 0.6202(3) 0.7101(2) 0.52545(13) 0.0444(9) Uani 1 1 d . . . . .
H17A H 0.629497 0.693179 0.495564 0.067 Uiso 1 1 calc R U . . .
H17B H 0.637801 0.669592 0.545298 0.067 Uiso 1 1 calc R U . . .
H17C H 0.676089 0.750586 0.530917 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4040(4) 0.6712(2) 0.52936(12) 0.0396(8) Uani 1 1 d . . . . .
H18A H 0.322353 0.687326 0.536528 0.059 Uiso 1 1 calc R U . . .
H18B H 0.429018 0.632827 0.549635 0.059 Uiso 1 1 calc R U . . .
H18C H 0.405239 0.651688 0.499845 0.059 Uiso 1 1 calc R U . . .
C19 C 0.5697(3) 0.84982(18) 0.59937(11) 0.0282(6) Uani 1 1 d . . . . .
C20 C 0.6355(4) 0.8902(2) 0.56946(13) 0.0407(8) Uani 1 1 d . . . . .
H20 H 0.639459 0.874922 0.540148 0.049 Uiso 1 1 calc R U . . .
C21 C 0.6959(4) 0.9536(2) 0.58288(19) 0.0586(14) Uani 1 1 d . . . . .
H21 H 0.74125 0.981121 0.562525 0.07 Uiso 1 1 calc R U . . .
C22 C 0.6903(4) 0.9768(2) 0.6254(2) 0.0616(15) Uani 1 1 d . . . . .
H22 H 0.729848 1.020512 0.634076 0.074 Uiso 1 1 calc R U . . .
C23 C 0.6273(3) 0.9362(2) 0.65498(18) 0.0514(10) Uani 1 1 d . . . . .
H23 H 0.624586 0.951441 0.684321 0.062 Uiso 1 1 calc R U . . .
C24 C 0.5670(3) 0.87247(19) 0.64230(14) 0.0379(8) Uani 1 1 d . . . . .
H24 H 0.524047 0.844509 0.663094 0.045 Uiso 1 1 calc R U . . .
C25 C 0.6160(3) 0.68699(18) 0.63617(12) 0.0309(7) Uani 1 1 d . . . . .
H25A H 0.668005 0.730315 0.640814 0.037 Uiso 1 1 calc R U . . .
H25B H 0.650388 0.657718 0.612231 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6116(3) 0.64080(19) 0.67728(11) 0.0311(6) Uani 1 1 d . . . . .
H26A H 0.690281 0.61662 0.681771 0.037 Uiso 1 1 calc R U . . .
H26B H 0.595761 0.672905 0.702447 0.037 Uiso 1 1 calc R U . . .
C27 C 0.6263(3) 0.45917(19) 0.63072(11) 0.0343(7) Uani 1 1 d . . . . .
C28 C 0.5812(4) 0.4899(3) 0.58746(13) 0.0489(10) Uani 1 1 d . . . . .
H28A H 0.573493 0.543336 0.58957 0.073 Uiso 1 1 calc R U . . .
H28B H 0.502672 0.468477 0.580641 0.073 Uiso 1 1 calc R U . . .
H28C H 0.638536 0.477575 0.564553 0.073 Uiso 1 1 calc R U . . .
C29 C 0.7562(4) 0.4841(3) 0.63808(17) 0.0583(12) Uani 1 1 d . . . . .
H29A H 0.782666 0.46874 0.666908 0.088 Uiso 1 1 calc R U . . .
H29B H 0.760725 0.537654 0.63587 0.088 Uiso 1 1 calc R U . . .
H29C H 0.808397 0.461901 0.616175 0.088 Uiso 1 1 calc R U . . .
C30 C 0.6197(5) 0.3748(2) 0.62850(15) 0.0547(12) Uani 1 1 d . . . . .
H30A H 0.662668 0.357508 0.602792 0.082 Uiso 1 1 calc R U . . .
H30B H 0.53543 0.359388 0.626874 0.082 Uiso 1 1 calc R U . . .
H30C H 0.65679 0.353767 0.654429 0.082 Uiso 1 1 calc R U . . .
C31 C 0.5884(3) 0.46731(16) 0.72598(11) 0.0249(6) Uani 1 1 d . . . . .
C32 C 0.6049(3) 0.52221(17) 0.75687(11) 0.0282(6) Uani 1 1 d . . . . .
H32 H 0.583319 0.571333 0.750229 0.034 Uiso 1 1 calc R U . . .
C33 C 0.6526(4) 0.50576(18) 0.79718(11) 0.0336(7) Uani 1 1 d . . . . .
H33 H 0.663354 0.543622 0.817915 0.04 Uiso 1 1 calc R U . . .
C34 C 0.6846(3) 0.4343(2) 0.80734(11) 0.0340(7) Uani 1 1 d . . . . .
H34 H 0.718531 0.423396 0.834777 0.041 Uiso 1 1 calc R U . . .
C35 C 0.6671(3) 0.37917(18) 0.77752(12) 0.0336(7) Uani 1 1 d . . . . .
H35 H 0.687418 0.330038 0.784654 0.04 Uiso 1 1 calc R U . . .
C36 C 0.6198(3) 0.39526(17) 0.73705(12) 0.0308(7) Uani 1 1 d . . . . .
H36 H 0.608672 0.35697 0.716616 0.037 Uiso 1 1 calc R U . . .
C38 C 0.3820(3) 0.45835(15) 0.66458(9) 0.0236(6) Uani 1 1 d . . . . .
C39 C 0.3545(3) 0.39147(15) 0.68497(10) 0.0259(5) Uani 1 1 d . . . . .
H39 H 0.403512 0.374793 0.708109 0.031 Uiso 1 1 calc R U . . .
C40 C 0.2574(3) 0.34952(17) 0.67195(10) 0.0282(6) Uani 1 1 d . . . . .
C41 C 0.1916(3) 0.37440(16) 0.63630(11) 0.0286(6) Uani 1 1 d . . . . .
H41 H 0.129358 0.343958 0.625364 0.034 Uiso 1 1 calc R U . . .
C42 C 0.2123(3) 0.44108(16) 0.61604(10) 0.0254(6) Uani 1 1 d . . . . .
C43 C 0.3059(3) 0.48729(15) 0.63196(10) 0.0223(5) Uani 1 1 d . . . . .
C44 C 0.1362(4) 0.46551(17) 0.57703(11) 0.0326(7) Uani 1 1 d . . . . .
C45 C 0.0661(4) 0.5358(2) 0.58788(14) 0.0411(8) Uani 1 1 d . . . . .
H45A H 0.017195 0.527571 0.613772 0.062 Uiso 1 1 calc R U . . .
H45B H 0.013765 0.548615 0.563569 0.062 Uiso 1 1 calc R U . . .
H45C H 0.122771 0.575903 0.593229 0.062 Uiso 1 1 calc R U . . .
C46 C 0.0447(4) 0.4066(2) 0.56367(15) 0.0459(10) Uani 1 1 d . . . . .
H46A H 0.087141 0.360998 0.556678 0.069 Uiso 1 1 calc R U . . .
H46B H -0.000029 0.423404 0.538252 0.069 Uiso 1 1 calc R U . . .
H46C H -0.01129 0.397739 0.587552 0.069 Uiso 1 1 calc R U . . .
C47 C 0.2185(4) 0.4801(2) 0.53810(12) 0.0480(10) Uani 1 1 d . . . . .
H47A H 0.280828 0.515421 0.546291 0.072 Uiso 1 1 calc R U . . .
H47B H 0.170804 0.500147 0.51422 0.072 Uiso 1 1 calc R U . . .
H47C H 0.256208 0.434116 0.528957 0.072 Uiso 1 1 calc R U . . .
C48 C 0.2240(4) 0.27640(19) 0.69363(14) 0.0382(8) Uani 1 1 d . . . . .
C49 C 0.0874(4) 0.2680(2) 0.69701(15) 0.0446(9) Uani 1 1 d . . . . .
H49A H 0.052219 0.268421 0.667976 0.067 Uiso 1 1 calc R U . . .
H49B H 0.054378 0.308759 0.713909 0.067 Uiso 1 1 calc R U . . .
H49C H 0.068248 0.221524 0.711316 0.067 Uiso 1 1 calc R U . . .
C50 C 0.2735(6) 0.2140(2) 0.6662(2) 0.078(2) Uani 1 1 d . . . . .
H50A H 0.361307 0.217278 0.665193 0.117 Uiso 1 1 calc R U . . .
H50B H 0.240985 0.217551 0.636861 0.117 Uiso 1 1 calc R U . . .
H50C H 0.249924 0.166952 0.679001 0.117 Uiso 1 1 calc R U . . .
C51 C 0.2747(5) 0.2714(3) 0.73927(18) 0.0677(16) Uani 1 1 d . . . . .
H51A H 0.248267 0.225452 0.752709 0.102 Uiso 1 1 calc R U . . .
H51B H 0.245885 0.31297 0.756412 0.102 Uiso 1 1 calc R U . . .
H51C H 0.362725 0.272394 0.738041 0.102 Uiso 1 1 calc R U . . .
C52 C 0.2843(3) 0.68405(17) 0.74860(10) 0.0287(6) Uani 1 1 d . . . . .
H52 H 0.231833 0.72655 0.756375 0.034 Uiso 1 1 calc R U . . .
C53 C 0.3575(4) 0.6643(2) 0.78849(13) 0.0484(9) Uani 1 1 d . . . . .
H53A H 0.403196 0.619333 0.78294 0.073 Uiso 1 1 calc R U . . .
H53B H 0.303344 0.656507 0.813034 0.073 Uiso 1 1 calc R U . . .
H53C H 0.41319 0.704375 0.795187 0.073 Uiso 1 1 calc R U . . .
C54 C 0.2024(3) 0.62050(16) 0.73610(11) 0.0267(6) Uani 1 1 d . . . . .
C55 C -0.0518(4) 0.5615(3) 0.72926(14) 0.0470(9) Uani 1 1 d . . . . .
H55A H -0.08377 0.610169 0.736326 0.071 Uiso 1 1 calc R U . . .
H55B H -0.117351 0.525627 0.729507 0.071 Uiso 1 1 calc R U . . .
H55C H -0.015029 0.562773 0.700495 0.071 Uiso 1 1 calc R U . . .
C56 C 0.0417(3) 0.54002(18) 0.76236(12) 0.0329(7) Uani 1 1 d . . . . .
C57 C -0.0126(3) 0.5361(2) 0.80758(13) 0.0401(8) Uani 1 1 d . . . . .
H57A H 0.050778 0.52506 0.828599 0.06 Uiso 1 1 calc R U . . .
H57B H -0.073643 0.497369 0.808437 0.06 Uiso 1 1 calc R U . . .
H57C H -0.049768 0.583241 0.814753 0.06 Uiso 1 1 calc R U . . .
C58 C 0.1060(4) 0.4694(2) 0.75140(16) 0.0483(10) Uani 1 1 d . . . . .
H58A H 0.138738 0.47262 0.722057 0.073 Uiso 1 1 calc R U . . .
H58B H 0.0493 0.428414 0.753071 0.073 Uiso 1 1 calc R U . . .
H58C H 0.171691 0.461495 0.771979 0.073 Uiso 1 1 calc R U . . .
N1 N 0.4937(2) 0.71102(14) 0.62472(9) 0.0235(5) Uani 1 1 d . . . . .
N2 N 0.5169(2) 0.58492(13) 0.67414(9) 0.0256(5) Uani 1 1 d . . . . .
O1 O 0.22369(19) 0.70461(12) 0.62249(8) 0.0257(4) Uani 1 1 d . . . . .
O2 O 0.31985(19) 0.55353(11) 0.61595(7) 0.0234(4) Uani 1 1 d . . . . .
O3 O 0.3545(3) 0.70517(12) 0.71431(7) 0.0323(5) Uani 1 1 d . . . . .
O4 O 0.2060(2) 0.59187(12) 0.70020(7) 0.0284(5) Uani 1 1 d . . . . .
O5 O 0.1293(2) 0.60084(12) 0.76747(8) 0.0331(5) Uani 1 1 d . . . . .
P1 P 0.47119(6) 0.77168(4) 0.58853(2) 0.02102(14) Uani 1 1 d . . . . .
P2 P 0.52776(7) 0.49778(4) 0.67400(2) 0.02200(14) Uani 1 1 d . . . . .
In01 In 0.35524(2) 0.64524(2) 0.65636(2) 0.02029(5) 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 0.0181 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 123.5(3) . . ?
O1 C1 C6 119.5(3) . . ?
C2 C1 C6 117.0(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 P1 114.8(2) . . ?
C1 C2 P1 124.5(2) . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 116.9(3) . . ?
C3 C4 C11 121.6(3) . . ?
C5 C4 C11 121.4(3) . . ?
C6 C5 C4 123.7(3) . . ?
C6 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C7 120.9(3) . . ?
C1 C6 C7 120.1(3) . . ?
C8 C7 C9 106.7(3) . . ?
C8 C7 C10 107.6(3) . . ?
C9 C7 C10 109.0(3) . . ?
C8 C7 C6 112.6(3) . . ?
C9 C7 C6 113.3(3) . . ?
C10 C7 C6 107.5(3) . . ?
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 . . ?
C12 C11 C13 109.6(4) . . ?
C12 C11 C14 107.2(3) . . ?
C13 C11 C14 109.8(4) . . ?
C12 C11 C4 111.1(3) . . ?
C13 C11 C4 108.7(3) . . ?
C14 C11 C4 110.5(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C16 108.6(3) . . ?
C18 C15 C17 109.6(3) . . ?
C16 C15 C17 109.8(3) . . ?
C18 C15 P1 104.8(2) . . ?
C16 C15 P1 113.2(2) . . ?
C17 C15 P1 110.6(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 119.3(3) . . ?
C24 C19 P1 113.2(2) . . ?
C20 C19 P1 127.3(3) . . ?
C19 C20 C21 119.5(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.5(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.3(4) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
N1 C25 C26 109.6(2) . . ?
N1 C25 H25A 109.8 . . ?
C26 C25 H25A 109.8 . . ?
N1 C25 H25B 109.8 . . ?
C26 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
N2 C26 C25 110.5(3) . . ?
N2 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C29 C27 C28 109.2(4) . . ?
C29 C27 C30 110.3(4) . . ?
C28 C27 C30 108.1(3) . . ?
C29 C27 P2 109.6(3) . . ?
C28 C27 P2 107.2(2) . . ?
C30 C27 P2 112.3(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 118.2(3) . . ?
C32 C31 P2 115.6(2) . . ?
C36 C31 P2 126.2(3) . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C39 C38 C43 120.8(3) . . ?
C39 C38 P2 118.0(2) . . ?
C43 C38 P2 120.3(2) . . ?
C40 C39 C38 121.2(3) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 117.3(3) . . ?
C39 C40 C48 122.8(3) . . ?
C41 C40 C48 119.9(3) . . ?
C42 C41 C40 123.6(3) . . ?
C42 C41 H41 118.2 . . ?
C40 C41 H41 118.2 . . ?
C41 C42 C43 118.9(3) . . ?
C41 C42 C44 121.1(3) . . ?
C43 C42 C44 120.1(3) . . ?
O2 C43 C38 122.7(3) . . ?
O2 C43 C42 119.9(3) . . ?
C38 C43 C42 117.5(3) . . ?
C47 C44 C45 109.2(3) . . ?
C47 C44 C46 107.8(3) . . ?
C45 C44 C46 107.8(3) . . ?
C47 C44 C42 109.7(3) . . ?
C45 C44 C42 110.4(3) . . ?
C46 C44 C42 111.9(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C48 C51 109.7(4) . . ?
C50 C48 C49 108.8(4) . . ?
C51 C48 C49 107.4(4) . . ?
C50 C48 C40 108.5(3) . . ?
C51 C48 C40 111.5(3) . . ?
C49 C48 C40 110.9(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O3 C52 C53 112.9(3) . . ?
O3 C52 C54 111.0(3) . . ?
C53 C52 C54 110.2(3) . . ?
O3 C52 H52 107.5 . . ?
C53 C52 H52 107.5 . . ?
C54 C52 H52 107.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O4 C54 O5 124.8(3) . . ?
O4 C54 C52 122.2(3) . . ?
O5 C54 C52 112.9(3) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O5 C56 C58 110.4(3) . . ?
O5 C56 C55 109.3(3) . . ?
C58 C56 C55 113.3(4) . . ?
O5 C56 C57 101.4(3) . . ?
C58 C56 C57 110.7(3) . . ?
C55 C56 C57 111.2(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C25 N1 P1 121.4(2) . . ?
C25 N1 In01 112.37(18) . . ?
P1 N1 In01 125.84(14) . . ?
C26 N2 P2 129.6(2) . . ?
C26 N2 In01 104.99(18) . . ?
P2 N2 In01 124.40(14) . . ?
C1 O1 In01 130.54(19) . . ?
C43 O2 In01 121.55(18) . . ?
C52 O3 In01 121.07(19) . . ?
C54 O4 In01 111.6(2) . . ?
C54 O5 C56 122.1(3) . . ?
N1 P1 C2 111.72(14) . . ?
N1 P1 C19 108.55(14) . . ?
C2 P1 C19 103.94(14) . . ?
N1 P1 C15 113.38(15) . . ?
C2 P1 C15 107.16(15) . . ?
C19 P1 C15 111.70(15) . . ?
N2 P2 C38 109.33(14) . . ?
N2 P2 C31 109.15(15) . . ?
C38 P2 C31 110.71(14) . . ?
N2 P2 C27 114.97(16) . . ?
C38 P2 C27 105.23(15) . . ?
C31 P2 C27 107.39(15) . . ?
O3 In01 O1 98.91(10) . . ?
O3 In01 O2 155.69(8) . . ?
O1 In01 O2 89.03(8) . . ?
O3 In01 N2 92.89(11) . . ?
O1 In01 N2 164.01(10) . . ?
O2 In01 N2 84.51(9) . . ?
O3 In01 N1 95.72(10) . . ?
O1 In01 N1 89.13(8) . . ?
O2 In01 N1 107.42(9) . . ?
N2 In01 N1 78.94(10) . . ?
O3 In01 O4 73.77(9) . . ?
O1 In01 O4 90.50(8) . . ?
O2 In01 O4 83.27(8) . . ?
N2 In01 O4 103.20(9) . . ?
N1 In01 O4 169.29(9) . . ?
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 1.303(4) . ?
C1 C2 1.421(4) . ?
C1 C6 1.439(4) . ?
C2 C3 1.410(4) . ?
C2 P1 1.802(3) . ?
C3 C4 1.375(4) . ?
C3 H3 0.95 . ?
C4 C5 1.403(5) . ?
C4 C11 1.539(4) . ?
C5 C6 1.391(4) . ?
C5 H5 0.95 . ?
C6 C7 1.542(4) . ?
C7 C8 1.528(4) . ?
C7 C9 1.537(4) . ?
C7 C10 1.539(5) . ?
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 C12 1.522(5) . ?
C11 C13 1.522(5) . ?
C11 C14 1.528(5) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C18 1.537(5) . ?
C15 C16 1.537(5) . ?
C15 C17 1.538(5) . ?
C15 P1 1.857(3) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 C24 1.391(5) . ?
C19 C20 1.391(5) . ?
C19 P1 1.829(3) . ?
C20 C21 1.400(6) . ?
C20 H20 0.95 . ?
C21 C22 1.383(8) . ?
C21 H21 0.95 . ?
C22 C23 1.369(8) . ?
C22 H22 0.95 . ?
C23 C24 1.398(5) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 N1 1.473(4) . ?
C25 C26 1.526(4) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 N2 1.469(4) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C29 1.533(6) . ?
C27 C28 1.536(5) . ?
C27 C30 1.543(5) . ?
C27 P2 1.868(3) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C32 1.396(5) . ?
C31 C36 1.402(4) . ?
C31 P2 1.830(3) . ?
C32 C33 1.388(5) . ?
C32 H32 0.95 . ?
C33 C34 1.387(5) . ?
C33 H33 0.95 . ?
C34 C35 1.379(5) . ?
C34 H34 0.95 . ?
C35 C36 1.389(5) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C38 C39 1.407(4) . ?
C38 C43 1.419(4) . ?
C38 P2 1.798(3) . ?
C39 C40 1.384(5) . ?
C39 H39 0.95 . ?
C40 C41 1.399(5) . ?
C40 C48 1.538(5) . ?
C41 C42 1.387(4) . ?
C41 H41 0.95 . ?
C42 C43 1.428(4) . ?
C42 C44 1.540(4) . ?
C43 O2 1.315(4) . ?
C44 C47 1.536(6) . ?
C44 C45 1.537(5) . ?
C44 C46 1.537(5) . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 C50 1.522(6) . ?
C48 C51 1.524(6) . ?
C48 C49 1.531(5) . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
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 O3 1.372(4) . ?
C52 C53 1.522(5) . ?
C52 C54 1.524(4) . ?
C52 H52 1 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 O4 1.228(4) . ?
C54 O5 1.316(4) . ?
C55 C56 1.512(5) . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 O5 1.485(4) . ?
C56 C58 1.511(5) . ?
C56 C57 1.525(5) . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
N1 P1 1.594(3) . ?
N1 In01 2.184(2) . ?
N2 P2 1.594(2) . ?
N2 In01 2.180(2) . ?
O1 In01 2.101(2) . ?
O2 In01 2.125(2) . ?
O3 In01 2.100(2) . ?
O4 In01 2.355(2) . ?
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 -0.041 0.750 0.000 671 64 ' '
2 0.029 0.250 0.500 671 64 ' '
3 0.195 0.100 0.933 15 0 ' '
4 0.304 0.900 0.433 15 0 ' '
5 0.695 0.400 0.066 15 0 ' '
6 0.804 0.600 0.566 15 0 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 1 1 2.813
0 0 2 2.857
