#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:13:49 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/37/7133797.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_7133797
loop_
_publ_author_name
'Tang, Beili'
'Ju, Shaoying'
'Yan, Weili'
'Chen, Ting'
'Stephan, Douglas W.'
'Wu, Yile'
_publ_section_title
;
 Reactivity of N-(isocyanoimino)triphenylphosphorane toward group
 13 Lewis acids.
;
_journal_issue                   88
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12932
_journal_page_last               12935
_journal_paper_doi               10.1039/d4cc04490h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C38 H30 Cl3 In N4 P2, 4(C6 H5 F)'
_chemical_formula_sum            'C62 H50 Cl3 F4 In N4 P2'
_chemical_formula_weight         1210.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-26
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-26 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.4310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.0532(5)
_cell_length_b                   20.9341(4)
_cell_length_c                   11.6059(2)
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      68.537
_cell_measurement_theta_min      2.828
_cell_volume                     5706.94(19)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            44823
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.500
_diffrn_reflns_theta_min         2.827
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.591
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1687 before and 0.0930 after correction.
The Ratio of minimum to maximum transmission is 0.8124.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       plate
_exptl_crystal_F_000             2464
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.257(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         9390
_refine_ls_number_restraints     221
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0363P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0682
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.871
_reflns_Friedel_fraction_max     0.871
_reflns_number_gt                9087
_reflns_number_total             9390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04490h2.cif
_cod_data_source_block           1f
_cod_depositor_comments
'Adding full bibliography for 7133795--7133800.cif.'
_cod_database_code               7133797
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.743(6)
 0.257(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C8-C13 \\sim C8A-C13A
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C11-F14 \\sim C11A-F14A
 with sigma of 0.02
 C8-C12 \\sim C8A-C12A
 with sigma of 0.04
 C8-C10 \\sim C8A-C10A
 with sigma of 0.04
 C12-C10 \\sim C12A-C10A
 with sigma of 0.04
 C12-F14 \\sim C12A-F14A
 with sigma of 0.04
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 C9-C13 \\sim C9A-C13A
 with sigma of 0.04
 C10-F14 \\sim C10A-F14A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C7 \\sim C5 \\sim C2 \\sim C3 \\sim C1 \\sim C4 \\sim F6: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
F6A \\sim C5A \\sim C7A \\sim C2A \\sim C4A \\sim C3A \\sim C1A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F14 \\sim C11 \\sim C12 \\sim C10 \\sim C13 \\sim C9 \\sim C8: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F14A \\sim C11A \\sim C10A \\sim C12A \\sim C9A \\sim C13A \\sim C8A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C00O \\sim C00L \\sim C01A \\sim C01I \\sim C01Q \\sim C01D: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
5. Others
 Sof(C5A)=Sof(H5A)=Sof(C7A)=Sof(H7A)=Sof(C4A)=Sof(H4A)=Sof(C1A)=Sof(H1A)=
 Sof(C3A)=Sof(C2A)=Sof(H2A)=Sof(F6A)=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C4)=Sof(H4)=Sof(C7)=Sof(H7)=Sof(C5)=Sof(H5)=Sof(C2)=
 Sof(H2)=Sof(C3)=Sof(F6)=FVAR(1)
 Sof(C11A)=Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(H8A)=Sof(C13A)=
 Sof(H13A)=Sof(C12A)=Sof(H12A)=Sof(F14A)=1-FVAR(2)
 Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=
 Sof(C10)=Sof(H10)=Sof(F14)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00L(H00L), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01L(H01L),
 C01M(H01M), C01N(H01N), C01P(H01P), C01Q(H01Q), C1(H1), C4(H4), C7(H7), C5(H5),
  C2(H2), C5A(H5A), C7A(H7A), C4A(H4A), C1A(H1A), C2A(H2A), C12(H12), C13(H13),
 C8(H8), C9(H9), C10(H10), C10A(H10A), C9A(H9A), C8A(H8A), C13A(H13A),
 C12A(H12A)
6.b Fitted hexagon refined as free rotating group:
 C1(C4,C7,C5,C2,C3), C5A(C7A,C4A,C1A,C3A,C2A), C11(C12,C13,C8,C9,C10),
 C11A(C10A,C9A,C8A,C13A,C12A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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'
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
In01 In 0.44319(2) 0.76909(2) 0.36425(2) 0.01946(8) Uani 1 1 d . . . . .
Cl00 Cl 0.36397(5) 0.84065(5) 0.28652(9) 0.0272(2) Uani 1 1 d . . . . .
P003 P 0.57262(5) 0.68012(5) 0.42975(9) 0.0223(2) Uani 1 1 d . . . . .
Cl1 Cl 0.50887(5) 0.83646(5) 0.29291(10) 0.0322(2) Uani 1 1 d . . . . .
Cl2 Cl 0.39535(5) 0.67611(5) 0.27193(9) 0.0293(2) Uani 1 1 d . . . . .
P006 P 0.39126(5) 0.81826(5) 0.60570(9) 0.0207(2) Uani 1 1 d . . . . .
N007 N 0.48121(16) 0.75200(18) 0.6328(3) 0.0230(7) Uani 1 1 d . . . . .
N008 N 0.51833(16) 0.71138(18) 0.4727(3) 0.0222(7) Uani 1 1 d . . . . .
C009 C 0.5688(2) 0.6944(2) 0.2751(4) 0.0252(9) Uani 1 1 d . . . . .
C00A C 0.3094(2) 0.7358(2) 0.4872(5) 0.0313(11) Uani 1 1 d . . . . .
H00A H 0.338830 0.704700 0.502380 0.038 Uiso 1 1 calc R U . . .
C00B C 0.6110(3) 0.7302(3) 0.2396(6) 0.0357(12) Uani 1 1 d . . . . .
H00B H 0.640876 0.748955 0.296494 0.043 Uiso 1 1 calc R U . . .
N00C N 0.59319(19) 0.6657(2) 0.7578(4) 0.0357(10) Uani 1 1 d . . . . .
C00D C 0.2778(2) 0.8441(2) 0.5023(4) 0.0288(10) Uani 1 1 d . . . . .
H00D H 0.285066 0.886766 0.529198 0.035 Uiso 1 1 calc R U . . .
C00E C 0.3807(2) 0.9415(2) 0.6821(4) 0.0313(10) Uani 1 1 d . . . . .
H00E H 0.359248 0.922832 0.733144 0.038 Uiso 1 1 calc R U . . .
C00F C 0.5255(2) 0.6663(2) 0.1928(4) 0.0322(11) Uani 1 1 d . . . . .
H00F H 0.497779 0.640684 0.217892 0.039 Uiso 1 1 calc R U . . .
C00G C 0.2243(2) 0.8264(3) 0.4409(5) 0.0366(12) Uani 1 1 d . . . . .
H00G H 0.194931 0.857483 0.423535 0.044 Uiso 1 1 calc R U . . .
C00H C 0.40302(19) 0.9028(2) 0.6043(4) 0.0238(9) Uani 1 1 d . . . . .
N00I N 0.43684(16) 0.77730(17) 0.5472(3) 0.0228(8) Uani 1 1 d . . . . .
F00J F 0.4542(2) 0.4108(3) 0.3279(5) 0.0904(16) Uani 1 1 d . . . . .
C00K C 0.51857(18) 0.7201(2) 0.5919(4) 0.0209(8) Uani 1 1 d . . . . .
C00L C 0.4407(3) 0.8217(3) 0.8428(4) 0.0399(12) Uani 1 1 d . U . . .
H00L H 0.469518 0.846804 0.820484 0.048 Uiso 1 1 calc R U . . .
C00M C 0.32111(19) 0.7985(2) 0.5242(4) 0.0233(9) Uani 1 1 d . . . . .
C00N C 0.6380(2) 0.7148(3) 0.5093(4) 0.0301(10) Uani 1 1 d . . . . .
C00O C 0.3956(2) 0.7973(2) 0.7573(4) 0.0304(10) Uani 1 1 d . U . . .
C00P C 0.5754(2) 0.5939(2) 0.4423(4) 0.0270(9) Uani 1 1 d . . . . .
C00Q C 0.2557(2) 0.7182(3) 0.4289(5) 0.0380(12) Uani 1 1 d . . . . .
H00Q H 0.247663 0.675145 0.405497 0.046 Uiso 1 1 calc R U . . .
C00R C 0.6378(3) 0.7798(3) 0.5327(5) 0.0417(13) Uani 1 1 d . . . . .
H00R H 0.603826 0.804007 0.510081 0.050 Uiso 1 1 calc R U . . .
C00S C 0.5229(3) 0.6757(3) 0.0742(5) 0.0419(13) Uani 1 1 d . . . . .
H00S H 0.492584 0.657622 0.017345 0.050 Uiso 1 1 calc R U . . .
C00T C 0.5499(3) 0.4956(3) 0.5228(5) 0.0395(12) Uani 1 1 d . . . . .
H00T H 0.531176 0.473359 0.574955 0.047 Uiso 1 1 calc R U . . .
C00U C 0.5470(2) 0.5618(2) 0.5172(4) 0.0322(10) Uani 1 1 d . . . . .
H00U H 0.525974 0.584827 0.563991 0.039 Uiso 1 1 calc R U . . .
C00V C 0.3898(2) 1.0068(3) 0.6848(5) 0.0387(12) Uani 1 1 d . . . . .
H00V H 0.375198 1.032780 0.738589 0.046 Uiso 1 1 calc R U . . .
C00W C 0.6051(2) 0.5596(3) 0.3728(5) 0.0356(11) Uani 1 1 d . . . . .
H00W H 0.624283 0.581528 0.321154 0.043 Uiso 1 1 calc R U . . .
C00X C 0.5609(2) 0.6913(2) 0.6848(4) 0.0267(9) Uani 1 1 d . . . . .
C00Y C 0.2131(2) 0.7644(3) 0.4045(5) 0.0420(13) Uani 1 1 d . . . . .
H00Y H 0.176021 0.752909 0.362546 0.050 Uiso 1 1 calc R U . . .
C00Z C 0.4423(2) 0.9965(3) 0.5315(5) 0.0391(12) Uani 1 1 d . . . . .
H00Z H 0.463033 1.015783 0.479736 0.047 Uiso 1 1 calc R U . . .
C010 C 0.7381(3) 0.7734(5) 0.6207(6) 0.069(2) Uani 1 1 d . . . . .
H010 H 0.772824 0.793337 0.658052 0.083 Uiso 1 1 calc R U . . .
C011 C 0.6886(3) 0.8093(4) 0.5902(6) 0.0564(17) Uani 1 1 d . . . . .
H011 H 0.689052 0.853602 0.608106 0.068 Uiso 1 1 calc R U . . .
C012 C 0.3872(3) 0.4974(4) 0.0137(6) 0.0567(17) Uani 1 1 d . . . . .
H012 H 0.371127 0.517351 -0.059369 0.068 Uiso 1 1 calc R U . . .
C013 C 0.4344(2) 0.9307(2) 0.5291(4) 0.0297(10) Uani 1 1 d . . . . .
H013 H 0.450088 0.904937 0.476750 0.036 Uiso 1 1 calc R U . . .
C014 C 0.6876(2) 0.6798(3) 0.5424(5) 0.0457(14) Uani 1 1 d . . . . .
H014 H 0.687169 0.635211 0.526926 0.055 Uiso 1 1 calc R U . . .
C015 C 0.6088(3) 0.7382(3) 0.1200(6) 0.0466(15) Uani 1 1 d . . . . .
H015 H 0.637624 0.761974 0.094458 0.056 Uiso 1 1 calc R U . . .
C016 C 0.4075(3) 0.5334(3) 0.1126(6) 0.0536(16) Uani 1 1 d . . . . .
H016 H 0.405643 0.578703 0.107234 0.064 Uiso 1 1 calc R U . . .
C017 C 0.5645(3) 0.7115(3) 0.0379(5) 0.0494(16) Uani 1 1 d . . . . .
H017 H 0.562569 0.717683 -0.043986 0.059 Uiso 1 1 calc R U . . .
C018 C 0.6070(2) 0.4934(3) 0.3784(5) 0.0400(12) Uani 1 1 d . . . . .
H018 H 0.627299 0.470139 0.330350 0.048 Uiso 1 1 calc R U . . .
C019 C 0.7368(3) 0.7083(5) 0.5965(6) 0.063(2) Uani 1 1 d . . . . .
H019 H 0.770624 0.683675 0.618185 0.075 Uiso 1 1 calc R U . . .
C01A C 0.4425(3) 0.8084(3) 0.9613(5) 0.0543(14) Uani 1 1 d . U . . .
H01A H 0.472487 0.825027 1.020686 0.065 Uiso 1 1 calc R U . . .
F01B F 0.7362(3) 0.6718(3) 0.2940(6) 0.1029(18) Uani 1 1 d . . . . .
C01C C 0.3904(3) 0.4319(4) 0.0221(7) 0.062(2) Uani 1 1 d . . . . .
H01C H 0.376271 0.406757 -0.046149 0.074 Uiso 1 1 calc R U . . .
C01D C 0.3541(3) 0.7591(3) 0.7888(5) 0.0438(12) Uani 1 1 d . U . . .
H01D H 0.324096 0.742014 0.730085 0.053 Uiso 1 1 calc R U . . .
C01E C 0.4302(3) 0.5057(3) 0.2176(6) 0.0542(16) Uani 1 1 d . . . . .
H01E H 0.443838 0.530916 0.285948 0.065 Uiso 1 1 calc R U . . .
C01F C 0.4136(3) 0.4018(3) 0.1270(7) 0.0566(18) Uani 1 1 d . . . . .
H01F H 0.416104 0.356570 0.132620 0.068 Uiso 1 1 calc R U . . .
C01G C 0.5796(3) 0.4616(2) 0.4534(5) 0.0384(12) Uani 1 1 d . . . . .
H01G H 0.581015 0.416263 0.457580 0.046 Uiso 1 1 calc R U . . .
C01H C 0.4201(3) 1.0341(2) 0.6091(5) 0.0407(13) Uani 1 1 d . . . . .
H01H H 0.425748 1.079007 0.610206 0.049 Uiso 1 1 calc R U . . .
C01I C 0.4008(4) 0.7712(4) 0.9922(6) 0.0615(16) Uani 1 1 d . U . . .
H01I H 0.402092 0.762914 1.073188 0.074 Uiso 1 1 calc R U . . .
C01J C 0.7805(3) 0.5793(4) 0.3842(8) 0.064(2) Uani 1 1 d . . . . .
H01J H 0.801627 0.603338 0.448269 0.077 Uiso 1 1 calc R U . . .
C01K C 0.4330(3) 0.4401(3) 0.2227(7) 0.0554(16) Uani 1 1 d . . . . .
C01L C 0.7110(3) 0.5760(4) 0.1972(6) 0.0567(17) Uani 1 1 d . . . . .
H01L H 0.685429 0.598097 0.136404 0.068 Uiso 1 1 calc R U . . .
C01M C 0.7551(3) 0.4801(4) 0.2836(8) 0.066(2) Uani 1 1 d . . . . .
H01M H 0.759631 0.435052 0.280441 0.079 Uiso 1 1 calc R U . . .
C01N C 0.7860(3) 0.5132(4) 0.3778(7) 0.0630(19) Uani 1 1 d . . . . .
H01N H 0.811207 0.491048 0.438973 0.076 Uiso 1 1 calc R U . . .
C01P C 0.7173(3) 0.5103(4) 0.1928(7) 0.064(2) Uani 1 1 d . . . . .
H01P H 0.696204 0.486414 0.128475 0.077 Uiso 1 1 calc R U . . .
C01Q C 0.3572(3) 0.7459(4) 0.9081(6) 0.0591(15) Uani 1 1 d . U . . .
H01Q H 0.329238 0.719609 0.930968 0.071 Uiso 1 1 calc R U . . .
C01R C 0.7425(3) 0.6081(3) 0.2917(8) 0.059(2) Uani 1 1 d . . . . .
C1 C 0.7764(7) 1.0337(7) 0.7020(17) 0.067(4) Uani 0.553(18) 1 d G U P A 1
H1 H 0.800809 1.013818 0.658319 0.081 Uiso 0.553(18) 1 calc R U P A 1
C4 C 0.7696(8) 1.0997(7) 0.6981(17) 0.085(5) Uani 0.553(18) 1 d G U P A 1
H4 H 0.789307 1.124847 0.651739 0.102 Uiso 0.553(18) 1 calc R U P A 1
C7 C 0.7339(8) 1.1287(6) 0.7620(19) 0.103(6) Uani 0.553(18) 1 d G U P A 1
H7 H 0.729211 1.173814 0.759301 0.124 Uiso 0.553(18) 1 calc R U P A 1
C5 C 0.7050(8) 1.0919(8) 0.8298(18) 0.091(5) Uani 0.553(18) 1 d G U P A 1
H5 H 0.680617 1.111755 0.873443 0.109 Uiso 0.553(18) 1 calc R U P A 1
C2 C 0.7118(7) 1.0259(8) 0.8337(17) 0.076(5) Uani 0.553(18) 1 d G U P A 1
H2 H 0.692118 1.000726 0.880024 0.091 Uiso 0.553(18) 1 calc R U P A 1
C3 C 0.7475(7) 0.9968(6) 0.7698(17) 0.081(5) Uani 0.553(18) 1 d G U P A 1
F6 F 0.7539(7) 0.9330(6) 0.7719(19) 0.149(7) Uani 0.553(18) 1 d . U P A 1
C5A C 0.7248(10) 1.0008(11) 0.848(2) 0.093(7) Uani 0.447(18) 1 d G U P A 2
H5A H 0.711948 0.975234 0.904998 0.112 Uiso 0.447(18) 1 calc R U P A 2
C7A C 0.7527(10) 0.9725(9) 0.768(2) 0.098(7) Uani 0.447(18) 1 d G U P A 2
H7A H 0.758968 0.927686 0.770285 0.118 Uiso 0.447(18) 1 calc R U P A 2
C4A C 0.7716(10) 1.0099(11) 0.685(2) 0.088(7) Uani 0.447(18) 1 d G U P A 2
H4A H 0.790664 0.990583 0.630592 0.106 Uiso 0.447(18) 1 calc R U P A 2
C1A C 0.7625(10) 1.0755(11) 0.682(2) 0.088(7) Uani 0.447(18) 1 d G U P A 2
H1A H 0.775342 1.101027 0.625612 0.106 Uiso 0.447(18) 1 calc R U P A 2
C3A C 0.7345(9) 1.1037(9) 0.762(2) 0.096(7) Uani 0.447(18) 1 d G U P A 2
C2A C 0.7157(10) 1.0664(11) 0.845(2) 0.087(7) Uani 0.447(18) 1 d G U P A 2
H2A H 0.696625 1.085679 0.900018 0.104 Uiso 0.447(18) 1 calc R U P A 2
F6A F 0.7280(11) 1.1661(9) 0.746(3) 0.169(9) Uani 0.447(18) 1 d . U P A 2
C11 C 0.5946(6) 0.8881(4) 0.8845(12) 0.093(4) Uani 0.719(14) 1 d DG U P B 1
C12 C 0.5674(6) 0.9289(7) 0.7956(8) 0.086(4) Uani 0.719(14) 1 d DG U P B 1
H12 H 0.554645 0.913226 0.717536 0.103 Uiso 0.719(14) 1 calc R U P B 1
C13 C 0.5588(5) 0.9925(6) 0.8210(10) 0.078(4) Uani 0.719(14) 1 d DG U P B 1
H13 H 0.540163 1.020414 0.760184 0.094 Uiso 0.719(14) 1 calc R U P B 1
C8 C 0.5774(5) 1.0154(4) 0.9352(12) 0.081(4) Uani 0.719(14) 1 d DG U P B 1
H8 H 0.571494 1.058913 0.952510 0.098 Uiso 0.719(14) 1 calc R U P B 1
C9 C 0.6046(5) 0.9746(6) 1.0241(8) 0.081(4) Uani 0.719(14) 1 d DG U P B 1
H9 H 0.617308 0.990224 1.102188 0.097 Uiso 0.719(14) 1 calc R U P B 1
C10 C 0.6132(5) 0.9109(5) 0.9988(10) 0.089(4) Uani 0.719(14) 1 d DG U P B 1
H10 H 0.631791 0.883036 1.059542 0.107 Uiso 0.719(14) 1 calc R U P B 1
F14 F 0.5975(5) 0.8335(5) 0.8418(13) 0.161(6) Uani 0.719(14) 1 d D U P B 1
C11A C 0.5890(12) 1.0056(10) 0.969(2) 0.065(7) Uani 0.281(14) 1 d DG U P B 2
C10A C 0.6189(11) 0.9525(13) 1.0209(15) 0.060(6) Uani 0.281(14) 1 d DG U P B 2
H10A H 0.638908 0.954142 1.100870 0.072 Uiso 0.281(14) 1 calc R U P B 2
C9A C 0.6196(12) 0.8969(10) 0.956(2) 0.068(7) Uani 0.281(14) 1 d DG U P B 2
H9A H 0.640093 0.860587 0.991088 0.081 Uiso 0.281(14) 1 calc R U P B 2
C8A C 0.5904(13) 0.8945(9) 0.839(2) 0.064(7) Uani 0.281(14) 1 d DG U P B 2
H8A H 0.590868 0.856494 0.793996 0.077 Uiso 0.281(14) 1 calc R U P B 2
C13A C 0.5604(13) 0.9476(12) 0.7867(16) 0.054(6) Uani 0.281(14) 1 d DG U P B 2
H13A H 0.540458 0.945957 0.706684 0.065 Uiso 0.281(14) 1 calc R U P B 2
C12A C 0.5597(13) 1.0032(9) 0.852(2) 0.055(6) Uani 0.281(14) 1 d DG U P B 2
H12A H 0.539271 1.039513 0.816465 0.067 Uiso 0.281(14) 1 calc R U P B 2
F14A F 0.5913(13) 1.0641(11) 1.009(2) 0.135(10) Uani 0.281(14) 1 d D U P B 2
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
N N 0.0311 0.0180 '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'
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
Cl1 In01 Cl00 91.80(4) . . ?
Cl2 In01 Cl00 94.12(4) . . ?
Cl2 In01 Cl1 127.85(4) . . ?
N008 In01 Cl00 168.67(9) . . ?
N008 In01 Cl1 89.97(10) . . ?
N008 In01 Cl2 93.62(10) . . ?
N00I In01 Cl00 95.71(10) . . ?
N00I In01 Cl1 118.86(11) . . ?
N00I In01 Cl2 111.99(10) . . ?
N00I In01 N008 73.70(13) . . ?
N008 P003 C009 111.45(19) . . ?
N008 P003 C00N 110.5(2) . . ?
N008 P003 C00P 113.2(2) . . ?
C009 P003 C00P 103.8(2) . . ?
C00N P003 C009 107.2(2) . . ?
C00N P003 C00P 110.4(2) . . ?
C00H P006 C00M 110.7(2) . . ?
C00H P006 C00O 105.9(2) . . ?
N00I P006 C00H 112.9(2) . . ?
N00I P006 C00M 107.2(2) . . ?
N00I P006 C00O 111.9(2) . . ?
C00O P006 C00M 108.1(2) . . ?
C00K N007 N00I 114.9(4) . . ?
P003 N008 In01 128.8(2) . . ?
C00K N008 In01 107.9(3) . . ?
C00K N008 P003 121.6(3) . . ?
C00B C009 P003 120.0(4) . . ?
C00F C009 P003 119.1(4) . . ?
C00F C009 C00B 120.8(5) . . ?
C00M C00A H00A 119.6 . . ?
C00Q C00A H00A 119.6 . . ?
C00Q C00A C00M 120.7(5) . . ?
C009 C00B H00B 120.4 . . ?
C015 C00B C009 119.2(6) . . ?
C015 C00B H00B 120.4 . . ?
C00G C00D H00D 120.4 . . ?
C00G C00D C00M 119.2(5) . . ?
C00M C00D H00D 120.4 . . ?
C00H C00E H00E 119.8 . . ?
C00V C00E H00E 119.8 . . ?
C00V C00E C00H 120.3(5) . . ?
C009 C00F H00F 120.2 . . ?
C00S C00F C009 119.7(5) . . ?
C00S C00F H00F 120.2 . . ?
C00D C00G H00G 119.6 . . ?
C00Y C00G C00D 120.8(5) . . ?
C00Y C00G H00G 119.6 . . ?
C00E C00H P006 118.8(4) . . ?
C013 C00H P006 121.7(3) . . ?
C013 C00H C00E 119.5(4) . . ?
P006 N00I In01 129.6(2) . . ?
N007 N00I In01 117.5(3) . . ?
N007 N00I P006 112.3(3) . . ?
N007 C00K N008 125.4(4) . . ?
N007 C00K C00X 112.1(4) . . ?
N008 C00K C00X 122.5(4) . . ?
C00O C00L H00L 120.6 . . ?
C01A C00L H00L 120.6 . . ?
C01A C00L C00O 118.8(7) . . ?
C00A C00M P006 119.0(4) . . ?
C00A C00M C00D 119.7(4) . . ?
C00D C00M P006 121.3(4) . . ?
C00R C00N P003 117.3(4) . . ?
C014 C00N P003 122.4(5) . . ?
C014 C00N C00R 120.2(5) . . ?
C00L C00O P006 118.7(4) . . ?
C01D C00O P006 120.4(4) . . ?
C01D C00O C00L 121.0(5) . . ?
C00U C00P P003 121.2(4) . . ?
C00W C00P P003 118.9(4) . . ?
C00W C00P C00U 119.8(5) . . ?
C00A C00Q H00Q 120.4 . . ?
C00A C00Q C00Y 119.2(5) . . ?
C00Y C00Q H00Q 120.4 . . ?
C00N C00R H00R 120.4 . . ?
C00N C00R C011 119.1(6) . . ?
C011 C00R H00R 120.4 . . ?
C00F C00S H00S 120.0 . . ?
C00F C00S C017 120.0(6) . . ?
C017 C00S H00S 120.0 . . ?
C00U C00T H00T 119.6 . . ?
C01G C00T H00T 119.6 . . ?
C01G C00T C00U 120.8(5) . . ?
C00P C00U C00T 119.1(5) . . ?
C00P C00U H00U 120.4 . . ?
C00T C00U H00U 120.4 . . ?
C00E C00V H00V 120.1 . . ?
C01H C00V C00E 119.8(5) . . ?
C01H C00V H00V 120.1 . . ?
C00P C00W H00W 119.8 . . ?
C018 C00W C00P 120.4(5) . . ?
C018 C00W H00W 119.8 . . ?
N00C C00X C00K 176.7(5) . . ?
C00G C00Y C00Q 120.4(5) . . ?
C00G C00Y H00Y 119.8 . . ?
C00Q C00Y H00Y 119.8 . . ?
C013 C00Z H00Z 119.8 . . ?
C01H C00Z H00Z 119.8 . . ?
C01H C00Z C013 120.3(5) . . ?
C011 C010 H010 120.1 . . ?
C011 C010 C019 119.8(6) . . ?
C019 C010 H010 120.1 . . ?
C00R C011 H011 120.2 . . ?
C010 C011 C00R 119.7(7) . . ?
C010 C011 H011 120.2 . . ?
C016 C012 H012 120.5 . . ?
C016 C012 C01C 119.0(7) . . ?
C01C C012 H012 120.5 . . ?
C00H C013 H013 120.3 . . ?
C00Z C013 C00H 119.4(4) . . ?
C00Z C013 H013 120.3 . . ?
C00N C014 H014 119.6 . . ?
C019 C014 C00N 120.8(7) . . ?
C019 C014 H014 119.6 . . ?
C00B C015 H015 120.1 . . ?
C017 C015 C00B 119.7(6) . . ?
C017 C015 H015 120.1 . . ?
C012 C016 H016 119.4 . . ?
C01E C016 C012 121.3(7) . . ?
C01E C016 H016 119.4 . . ?
C00S C017 C015 120.6(5) . . ?
C00S C017 H017 119.7 . . ?
C015 C017 H017 119.7 . . ?
C00W C018 H018 120.0 . . ?
C01G C018 C00W 119.9(5) . . ?
C01G C018 H018 120.0 . . ?
C010 C019 H019 119.8 . . ?
C014 C019 C010 120.4(7) . . ?
C014 C019 H019 119.8 . . ?
C00L C01A H01A 120.0 . . ?
C01I C01A C00L 119.9(7) . . ?
C01I C01A H01A 120.0 . . ?
C012 C01C H01C 119.2 . . ?
C012 C01C C01F 121.6(6) . . ?
C01F C01C H01C 119.2 . . ?
C00O C01D H01D 120.4 . . ?
C00O C01D C01Q 119.2(6) . . ?
C01Q C01D H01D 120.4 . . ?
C016 C01E H01E 120.9 . . ?
C016 C01E C01K 118.2(6) . . ?
C01K C01E H01E 120.9 . . ?
C01C C01F H01F 121.5 . . ?
C01K C01F C01C 116.9(6) . . ?
C01K C01F H01F 121.5 . . ?
C00T C01G H01G 120.1 . . ?
C018 C01G C00T 119.9(5) . . ?
C018 C01G H01G 120.1 . . ?
C00V C01H C00Z 120.6(5) . . ?
C00V C01H H01H 119.7 . . ?
C00Z C01H H01H 119.7 . . ?
C01A C01I H01I 119.3 . . ?
C01Q C01I C01A 121.3(6) . . ?
C01Q C01I H01I 119.3 . . ?
C01N C01J H01J 121.8 . . ?
C01R C01J H01J 121.8 . . ?
C01R C01J C01N 116.4(8) . . ?
F00J C01K C01E 119.5(6) . . ?
F00J C01K C01F 117.4(7) . . ?
C01F C01K C01E 123.1(7) . . ?
C01P C01L H01L 121.0 . . ?
C01R C01L H01L 121.0 . . ?
C01R C01L C01P 118.1(7) . . ?
C01N C01M H01M 119.1 . . ?
C01N C01M C01P 121.9(8) . . ?
C01P C01M H01M 119.1 . . ?
C01J C01N H01N 119.9 . . ?
C01M C01N C01J 120.3(7) . . ?
C01M C01N H01N 119.9 . . ?
C01L C01P C01M 119.0(8) . . ?
C01L C01P H01P 120.5 . . ?
C01M C01P H01P 120.5 . . ?
C01D C01Q H01Q 120.1 . . ?
C01I C01Q C01D 119.8(7) . . ?
C01I C01Q H01Q 120.1 . . ?
F01B C01R C01J 118.3(9) . . ?
F01B C01R C01L 117.3(7) . . ?
C01L C01R C01J 124.4(7) . . ?
C4 C1 H1 120.0 . . ?
C4 C1 C3 120.0 . . ?
C3 C1 H1 120.0 . . ?
C1 C4 H4 120.0 . . ?
C7 C4 C1 120.0 . . ?
C7 C4 H4 120.0 . . ?
C4 C7 H7 120.0 . . ?
C4 C7 C5 120.0 . . ?
C5 C7 H7 120.0 . . ?
C7 C5 H5 120.0 . . ?
C2 C5 C7 120.0 . . ?
C2 C5 H5 120.0 . . ?
C5 C2 H2 120.0 . . ?
C3 C2 C5 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C1 120.0 . . ?
F6 C3 C1 119.6(13) . . ?
F6 C3 C2 120.4(13) . . ?
C7A C5A H5A 120.0 . . ?
C7A C5A C2A 120.0 . . ?
C2A C5A H5A 120.0 . . ?
C5A C7A H7A 120.0 . . ?
C4A C7A C5A 120.0 . . ?
C4A C7A H7A 120.0 . . ?
C7A C4A H4A 120.0 . . ?
C7A C4A C1A 120.0 . . ?
C1A C4A H4A 120.0 . . ?
C4A C1A H1A 120.0 . . ?
C3A C1A C4A 120.0 . . ?
C3A C1A H1A 120.0 . . ?
C2A C3A C1A 120.0 . . ?
F6A C3A C1A 113(2) . . ?
F6A C3A C2A 127(2) . . ?
C5A C2A H2A 120.0 . . ?
C3A C2A C5A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C12 C11 C10 120.0 . . ?
F14 C11 C12 108.9(12) . . ?
F14 C11 C10 131.1(12) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 C12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C13 C8 H8 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10A C11A C12A 120.0 . . ?
F14A C11A C10A 128.1(19) . . ?
F14A C11A C12A 110.9(19) . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C13A C8A C9A 120.0 . . ?
C13A C8A H8A 120.0 . . ?
C8A C13A H13A 120.0 . . ?
C12A C13A C8A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
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
In01 Cl00 2.4391(11) . ?
In01 Cl1 2.3945(11) . ?
In01 Cl2 2.3937(11) . ?
In01 N008 2.309(4) . ?
In01 N00I 2.169(4) . ?
P003 N008 1.632(4) . ?
P003 C009 1.802(4) . ?
P003 C00N 1.796(5) . ?
P003 C00P 1.811(5) . ?
P006 C00H 1.793(5) . ?
P006 N00I 1.648(4) . ?
P006 C00M 1.796(5) . ?
P006 C00O 1.794(5) . ?
N007 N00I 1.396(5) . ?
N007 C00K 1.289(6) . ?
N008 C00K 1.394(6) . ?
C009 C00B 1.393(8) . ?
C009 C00F 1.384(7) . ?
C00A H00A 0.9500 . ?
C00A C00M 1.393(7) . ?
C00A C00Q 1.372(8) . ?
C00B H00B 0.9500 . ?
C00B C015 1.388(9) . ?
N00C C00X 1.151(6) . ?
C00D H00D 0.9500 . ?
C00D C00G 1.381(7) . ?
C00D C00M 1.394(7) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.403(6) . ?
C00E C00V 1.383(7) . ?
C00F H00F 0.9500 . ?
C00F C00S 1.378(8) . ?
C00G H00G 0.9500 . ?
C00G C00Y 1.374(8) . ?
C00H C013 1.398(7) . ?
F00J C01K 1.364(9) . ?
C00K C00X 1.446(6) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.398(8) . ?
C00L C01A 1.395(8) . ?
C00N C00R 1.388(8) . ?
C00N C014 1.383(8) . ?
C00O C01D 1.389(8) . ?
C00P C00U 1.388(7) . ?
C00P C00W 1.388(7) . ?
C00Q H00Q 0.9500 . ?
C00Q C00Y 1.392(9) . ?
C00R H00R 0.9500 . ?
C00R C011 1.401(8) . ?
C00S H00S 0.9500 . ?
C00S C017 1.386(10) . ?
C00T H00T 0.9500 . ?
C00T C00U 1.388(8) . ?
C00T C01G 1.384(8) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00V C01H 1.380(8) . ?
C00W H00W 0.9500 . ?
C00W C018 1.387(8) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C013 1.389(7) . ?
C00Z C01H 1.387(8) . ?
C010 H010 0.9500 . ?
C010 C011 1.388(12) . ?
C010 C019 1.392(13) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C016 1.373(9) . ?
C012 C01C 1.376(11) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C019 1.353(10) . ?
C015 H015 0.9500 . ?
C015 C017 1.387(10) . ?
C016 H016 0.9500 . ?
C016 C01E 1.354(10) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C018 C01G 1.372(8) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01I 1.377(12) . ?
F01B C01R 1.342(9) . ?
C01C H01C 0.9500 . ?
C01C C01F 1.378(12) . ?
C01D H01D 0.9500 . ?
C01D C01Q 1.397(8) . ?
C01E H01E 0.9500 . ?
C01E C01K 1.377(10) . ?
C01F H01F 0.9500 . ?
C01F C01K 1.367(10) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01I C01Q 1.375(12) . ?
C01J H01J 0.9500 . ?
C01J C01N 1.393(12) . ?
C01J C01R 1.389(11) . ?
C01L H01L 0.9500 . ?
C01L C01P 1.385(11) . ?
C01L C01R 1.368(11) . ?
C01M H01M 0.9500 . ?
C01M C01N 1.371(12) . ?
C01M C01P 1.388(11) . ?
C01N H01N 0.9500 . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C1 H1 0.9500 . ?
C1 C4 1.3900 . ?
C1 C3 1.3900 . ?
C4 H4 0.9500 . ?
C4 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 F6 1.345(18) . ?
C5A H5A 0.9500 . ?
C5A C7A 1.3900 . ?
C5A C2A 1.3900 . ?
C7A H7A 0.9500 . ?
C7A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C1A 1.3900 . ?
C1A H1A 0.9500 . ?
C1A C3A 1.3900 . ?
C3A C2A 1.3900 . ?
C3A F6A 1.32(3) . ?
C2A H2A 0.9500 . ?
C11 C12 1.3900 . ?
C11 C10 1.3900 . ?
C11 F14 1.253(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C11A C10A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A F14A 1.31(2) . ?
C10A H10A 0.9500 . ?
C10A C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C9A C8A 1.3900 . ?
C8A H8A 0.9500 . ?
C8A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In01 N008 C00K N007 3.6(5) . . . . ?
In01 N008 C00K C00X -179.0(3) . . . . ?
P003 N008 C00K N007 170.1(4) . . . . ?
P003 N008 C00K C00X -12.5(6) . . . . ?
P003 C009 C00B C015 177.0(4) . . . . ?
P003 C009 C00F C00S -178.6(4) . . . . ?
P003 C00N C00R C011 -177.3(4) . . . . ?
P003 C00N C014 C019 176.3(5) . . . . ?
P003 C00P C00U C00T 179.2(4) . . . . ?
P003 C00P C00W C018 -178.5(5) . . . . ?
P006 C00H C013 C00Z -179.9(4) . . . . ?
P006 C00O C01D C01Q -177.1(5) . . . . ?
N008 P003 C009 C00B 117.6(4) . . . . ?
N008 P003 C009 C00F -66.1(4) . . . . ?
N008 P003 C00N C00R -38.8(5) . . . . ?
N008 P003 C00N C014 144.0(4) . . . . ?
N008 P003 C00P C00U -20.9(5) . . . . ?
N008 P003 C00P C00W 157.1(4) . . . . ?
C009 P003 N008 In01 -0.9(3) . . . . ?
C009 P003 N008 C00K -164.3(3) . . . . ?
C009 P003 C00N C00R 82.9(4) . . . . ?
C009 P003 C00N C014 -94.4(4) . . . . ?
C009 P003 C00P C00U -141.9(4) . . . . ?
C009 P003 C00P C00W 36.1(5) . . . . ?
C009 C00B C015 C017 1.0(9) . . . . ?
C009 C00F C00S C017 2.0(8) . . . . ?
C00A C00Q C00Y C00G -1.5(9) . . . . ?
C00B C009 C00F C00S -2.3(7) . . . . ?
C00B C015 C017 C00S -1.3(9) . . . . ?
C00D C00G C00Y C00Q -0.2(9) . . . . ?
C00E C00H C013 C00Z -0.8(7) . . . . ?
C00E C00V C01H C00Z -1.0(9) . . . . ?
C00F C009 C00B C015 0.8(8) . . . . ?
C00F C00S C017 C015 -0.2(8) . . . . ?
C00G C00D C00M P006 -178.9(4) . . . . ?
C00G C00D C00M C00A -1.9(7) . . . . ?
C00H P006 N00I In01 -71.6(3) . . . . ?
C00H P006 N00I N007 99.1(3) . . . . ?
C00H P006 C00M C00A 162.2(4) . . . . ?
C00H P006 C00M C00D -20.7(4) . . . . ?
C00H P006 C00O C00L -46.2(4) . . . . ?
C00H P006 C00O C01D 132.2(4) . . . . ?
C00H C00E C00V C01H 1.2(9) . . . . ?
N00I P006 C00H C00E -159.9(4) . . . . ?
N00I P006 C00H C013 19.2(5) . . . . ?
N00I P006 C00M C00A 38.6(4) . . . . ?
N00I P006 C00M C00D -144.3(4) . . . . ?
N00I P006 C00O C00L 77.3(4) . . . . ?
N00I P006 C00O C01D -104.4(4) . . . . ?
N00I N007 C00K N008 2.0(6) . . . . ?
N00I N007 C00K C00X -175.7(4) . . . . ?
C00K N007 N00I In01 -7.2(5) . . . . ?
C00K N007 N00I P006 -179.2(3) . . . . ?
C00L C00O C01D C01Q 1.2(9) . . . . ?
C00L C01A C01I C01Q 0.8(10) . . . . ?
C00M P006 C00H C00E 79.8(4) . . . . ?
C00M P006 C00H C013 -101.1(4) . . . . ?
C00M P006 N00I In01 50.6(3) . . . . ?
C00M P006 N00I N007 -138.6(3) . . . . ?
C00M P006 C00O C00L -164.9(4) . . . . ?
C00M P006 C00O C01D 13.5(5) . . . . ?
C00M C00A C00Q C00Y 1.5(8) . . . . ?
C00M C00D C00G C00Y 1.9(8) . . . . ?
C00N P003 N008 In01 118.2(3) . . . . ?
C00N P003 N008 C00K -45.2(4) . . . . ?
C00N P003 C009 C00B -3.4(5) . . . . ?
C00N P003 C009 C00F 172.8(4) . . . . ?
C00N P003 C00P C00U 103.5(4) . . . . ?
C00N P003 C00P C00W -78.5(5) . . . . ?
C00N C00R C011 C010 1.1(9) . . . . ?
C00N C014 C019 C010 0.5(10) . . . . ?
C00O P006 C00H C00E -37.1(4) . . . . ?
C00O P006 C00H C013 142.0(4) . . . . ?
C00O P006 N00I In01 169.0(3) . . . . ?
C00O P006 N00I N007 -20.2(4) . . . . ?
C00O P006 C00M C00A -82.2(4) . . . . ?
C00O P006 C00M C00D 94.9(4) . . . . ?
C00O C00L C01A C01I 0.8(9) . . . . ?
C00O C01D C01Q C01I 0.4(10) . . . . ?
C00P P003 N008 In01 -117.4(3) . . . . ?
C00P P003 N008 C00K 79.2(4) . . . . ?
C00P P003 C009 C00B -120.3(4) . . . . ?
C00P P003 C009 C00F 56.0(4) . . . . ?
C00P P003 C00N C00R -164.7(4) . . . . ?
C00P P003 C00N C014 18.1(5) . . . . ?
C00P C00W C018 C01G -0.3(9) . . . . ?
C00Q C00A C00M P006 177.3(4) . . . . ?
C00Q C00A C00M C00D 0.2(8) . . . . ?
C00R C00N C014 C019 -0.8(8) . . . . ?
C00U C00P C00W C018 -0.5(8) . . . . ?
C00U C00T C01G C018 0.4(9) . . . . ?
C00V C00E C00H P006 178.9(4) . . . . ?
C00V C00E C00H C013 -0.3(7) . . . . ?
C00W C00P C00U C00T 1.2(8) . . . . ?
C00W C018 C01G C00T 0.3(9) . . . . ?
C011 C010 C019 C014 0.6(10) . . . . ?
C012 C016 C01E C01K 0.7(10) . . . . ?
C012 C01C C01F C01K 0.5(10) . . . . ?
C013 C00Z C01H C00V -0.1(9) . . . . ?
C014 C00N C00R C011 0.0(8) . . . . ?
C016 C012 C01C C01F -0.2(10) . . . . ?
C016 C01E C01K F00J -178.3(6) . . . . ?
C016 C01E C01K C01F -0.4(11) . . . . ?
C019 C010 C011 C00R -1.5(10) . . . . ?
C01A C00L C00O P006 176.5(4) . . . . ?
C01A C00L C00O C01D -1.8(8) . . . . ?
C01A C01I C01Q C01D -1.4(11) . . . . ?
C01C C012 C016 C01E -0.4(10) . . . . ?
C01C C01F C01K F00J 177.8(6) . . . . ?
C01C C01F C01K C01E -0.2(10) . . . . ?
C01G C00T C00U C00P -1.2(9) . . . . ?
C01H C00Z C013 C00H 1.0(8) . . . . ?
C01N C01J C01R F01B -179.5(6) . . . . ?
C01N C01J C01R C01L -0.1(10) . . . . ?
C01N C01M C01P C01L 0.3(10) . . . . ?
C01P C01L C01R F01B 179.3(6) . . . . ?
C01P C01L C01R C01J -0.2(10) . . . . ?
C01P C01M C01N C01J -0.6(11) . . . . ?
C01R C01J C01N C01M 0.4(10) . . . . ?
C01R C01L C01P C01M 0.1(9) . . . . ?
C1 C4 C7 C5 0.0 . . . . ?
C4 C1 C3 C2 0.0 . . . . ?
C4 C1 C3 F6 179.2(18) . . . . ?
C4 C7 C5 C2 0.0 . . . . ?
C7 C5 C2 C3 0.0 . . . . ?
C5 C2 C3 C1 0.0 . . . . ?
C5 C2 C3 F6 -179.2(19) . . . . ?
C3 C1 C4 C7 0.0 . . . . ?
C5A C7A C4A C1A 0.0 . . . . ?
C7A C5A C2A C3A 0.0 . . . . ?
C7A C4A C1A C3A 0.0 . . . . ?
C4A C1A C3A C2A 0.0 . . . . ?
C4A C1A C3A F6A -178(2) . . . . ?
C1A C3A C2A C5A 0.0 . . . . ?
C2A C5A C7A C4A 0.0 . . . . ?
F6A C3A C2A C5A 178(3) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C13 C8 C9 0.0 . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
F14 C11 C12 C13 179.9(14) . . . . ?
F14 C11 C10 C9 -179.9(17) . . . . ?
C11A C10A C9A C8A 0.0 . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C10A C9A C8A C13A 0.0 . . . . ?
C9A C8A C13A C12A 0.0 . . . . ?
C8A C13A C12A C11A 0.0 . . . . ?
C12A C11A C10A C9A 0.0 . . . . ?
F14A C11A C10A C9A -167(4) . . . . ?
F14A C11A C12A C13A 169(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.743(6)
2 0.257(6)
