# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_20241005-kurol1sb
_database_code_depnum_ccdc_archive 'CCDC 2421517'
loop_
_audit_author_name
_audit_author_address
'Ryo Inoue'
;University of Hyogo
Japan
;
_audit_update_record             
;
2025-04-08 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_audit_creation_date             2025-04-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H55 N2 O2 Sb'
_chemical_formula_sum            'C46 H55 N2 O2 Sb'
_chemical_formula_weight         789.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_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'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.4576(6)
_cell_length_b                   16.2320(6)
_cell_length_c                   27.3781(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8202.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11929
_cell_measurement_temperature    213
_cell_measurement_theta_max      27.9050
_cell_measurement_theta_min      2.2050
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3296
_exptl_crystal_preparation       acetone
_exptl_crystal_recrystallization_method acetone
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34983
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.387
_diffrn_reflns_theta_min         1.488
_diffrn_ambient_temperature      213
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00  80.00   0.50    2.00    --  -10.00  45.00   0.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0109162000
_diffrn_orient_matrix_UB_12      0.0142705000
_diffrn_orient_matrix_UB_13      0.0233375000
_diffrn_orient_matrix_UB_21      -0.0047548000
_diffrn_orient_matrix_UB_22      -0.0402030000
_diffrn_orient_matrix_UB_23      0.0096547000
_diffrn_orient_matrix_UB_31      0.0365470000
_diffrn_orient_matrix_UB_32      -0.0094830000
_diffrn_orient_matrix_UB_33      -0.0057357000
_diffrn_oxdiff_ac3_digest_hkl    413ada541224193579487607fecf4f89891f88
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5603
_reflns_number_total             8597
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8597
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.030
_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)+(0.0352P)²+7.8212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1094
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Sb1-O2 \\sim Sb2-O2
 with sigma of 0.02
 Sb1-O1 \\sim Sb2-O1
 with sigma of 0.02
 Sb1-N2 \\sim Sb2-N2
 with sigma of 0.02
 Sb1-N1 \\sim Sb2-N1
 with sigma of 0.02
3. Others
 Sof(Sb2)=1-FVAR(1)
 Sof(Sb1)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C21(H21), C22(H22), C8(H8), C27(H27), C6(H6), C2(H2), C40(H40),
 C42(H42), C3(H3)
4.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C17(H17A,H17B,H17C), C45(H45A,H45B,H45C), C35(H35A,H35B,
 H35C), C44(H44A,H44B,H44C), C37(H37A,H37B,H37C), C16(H16A,H16B,H16C), C14(H14A,
 H14B,H14C), C33(H33A,H33B,H33C), C13(H13A,H13B,H13C), C46(H46A,H46B,H46C),
 C18(H18A,H18B,H18C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C12(H12A,H12B,
 H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sb1 Sb 0.53775(2) 0.54663(2) 0.58724(2) 0.03146(10) Uani 0.9252(10) 1 d D . P A
1
O2 O 0.48813(13) 0.43630(15) 0.58254(9) 0.0449(7) Uani 1 1 d D . . . .
O1 O 0.46196(12) 0.55317(15) 0.64156(9) 0.0406(6) Uani 1 1 d D . . . .
N2 N 0.63215(14) 0.46600(16) 0.57532(10) 0.0317(7) Uani 1 1 d D . . . .
N1 N 0.60723(15) 0.58592(18) 0.64731(10) 0.0348(7) Uani 1 1 d D . . . .
C38 C 0.80897(17) 0.5537(2) 0.62476(13) 0.0325(8) Uani 1 1 d . . . . .
C19 C 0.72871(17) 0.5416(2) 0.61822(13) 0.0316(8) Uani 1 1 d . . . . .
C20 C 0.70519(17) 0.4869(2) 0.58295(12) 0.0320(8) Uani 1 1 d . . . . .
C23 C 0.63050(18) 0.4057(2) 0.54090(13) 0.0319(8) Uani 1 1 d . . . . .
C1 C 0.68350(18) 0.5853(2) 0.64908(13) 0.0352(9) Uani 1 1 d . . . . .
C24 C 0.56503(19) 0.3616(2) 0.52635(13) 0.0345(8) Uani 1 1 d . . . . .
C5 C 0.50875(19) 0.6626(2) 0.69153(13) 0.0393(9) Uani 1 1 d . . . . .
C10 C 0.45097(19) 0.6199(2) 0.67119(13) 0.0379(9) Uani 1 1 d . . . . .
C29 C 0.49849(19) 0.3753(2) 0.54940(13) 0.0370(9) Uani 1 1 d . . . . .
C25 C 0.5718(2) 0.2981(2) 0.49158(13) 0.0396(9) Uani 1 1 d . . . . .
H25 H 0.616283 0.291166 0.475413 0.048 Uiso 1 1 calc R U . . .
C43 C 0.84839(19) 0.5006(2) 0.65466(14) 0.0401(9) Uani 1 1 d . . . . .
C9 C 0.3785(2) 0.6449(2) 0.68243(13) 0.0409(9) Uani 1 1 d . . . . .
C39 C 0.8431(2) 0.6193(2) 0.60142(14) 0.0425(10) Uani 1 1 d . . . . .
C28 C 0.4391(2) 0.3216(2) 0.53916(14) 0.0407(9) Uani 1 1 d . . . . .
C21 C 0.74784(19) 0.4378(2) 0.55114(13) 0.0381(9) Uani 1 1 d . . . . .
H21 H 0.798564 0.439312 0.548199 0.046 Uiso 1 1 calc R U . . .
C22 C 0.70189(19) 0.3880(2) 0.52557(14) 0.0405(9) Uani 1 1 d . . . . .
H22 H 0.715359 0.348871 0.501954 0.049 Uiso 1 1 calc R U . . .
C4 C 0.58404(19) 0.6391(2) 0.68256(13) 0.0400(9) Uani 1 1 d . . . . .
C8 C 0.3711(2) 0.7134(2) 0.71236(13) 0.0457(10) Uani 1 1 d . . . . .
H8 H 0.323763 0.730858 0.719717 0.055 Uiso 1 1 calc R U . . .
C27 C 0.4505(2) 0.2602(2) 0.50540(14) 0.0459(10) Uani 1 1 d . . . . .
H27 H 0.411495 0.224890 0.498485 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3128(2) 0.5985(3) 0.66229(15) 0.0496(11) Uani 1 1 d . . . . .
C34 C 0.3643(2) 0.3324(2) 0.56250(16) 0.0493(11) Uani 1 1 d . . . . .
C6 C 0.4960(2) 0.7316(2) 0.72112(14) 0.0449(10) Uani 1 1 d . . . . .
H6 H 0.535879 0.760584 0.733747 0.054 Uiso 1 1 calc R U . . .
C41 C 0.9567(2) 0.5815(3) 0.63933(18) 0.0543(12) Uani 1 1 d . . . . .
C26 C 0.5155(2) 0.2462(2) 0.48051(14) 0.0445(10) Uani 1 1 d . . . . .
C2 C 0.7049(2) 0.6378(2) 0.68692(14) 0.0485(10) Uani 1 1 d . . . . .
H2 H 0.752926 0.649003 0.696212 0.058 Uiso 1 1 calc R U . . .
C7 C 0.4278(2) 0.7583(2) 0.73230(14) 0.0449(10) Uani 1 1 d . . . . .
C40 C 0.9169(2) 0.6312(3) 0.60896(16) 0.0526(11) Uani 1 1 d . . . . .
H40 H 0.940232 0.674731 0.592685 0.063 Uiso 1 1 calc R U . . .
C42 C 0.9218(2) 0.5169(3) 0.66177(16) 0.0503(11) Uani 1 1 d . . . . .
H42 H 0.948519 0.482433 0.682682 0.060 Uiso 1 1 calc R U . . .
C3 C 0.6445(2) 0.6700(3) 0.70800(15) 0.0557(12) Uani 1 1 d . . . . .
H3 H 0.643261 0.706349 0.734731 0.067 Uiso 1 1 calc R U . . .
C36 C 0.3319(2) 0.4139(3) 0.54516(19) 0.0697(14) Uani 1 1 d . . . . .
H36A H 0.364912 0.458541 0.552896 0.105 Uiso 1 1 calc R U . . .
H36B H 0.285957 0.423118 0.561437 0.105 Uiso 1 1 calc R U . . .
H36C H 0.324322 0.411766 0.510123 0.105 Uiso 1 1 calc R U . . .
C11 C 0.4122(2) 0.8348(3) 0.76367(15) 0.0524(11) Uani 1 1 d . . . . .
C30 C 0.5208(3) 0.1749(3) 0.44434(16) 0.0584(12) Uani 1 1 d . . . . .
C17 C 0.3131(2) 0.6019(3) 0.60611(16) 0.0652(13) Uani 1 1 d . . . . .
H17A H 0.310360 0.658832 0.595502 0.098 Uiso 1 1 calc R U . . .
H17B H 0.271750 0.571744 0.593534 0.098 Uiso 1 1 calc R U . . .
H17C H 0.357429 0.577280 0.593889 0.098 Uiso 1 1 calc R U . . .
C45 C 0.8138(2) 0.4281(3) 0.67929(16) 0.0569(12) Uani 1 1 d . . . . .
H45A H 0.802562 0.386318 0.655124 0.085 Uiso 1 1 calc R U . . .
H45B H 0.769531 0.445549 0.695352 0.085 Uiso 1 1 calc R U . . .
H45C H 0.846906 0.405541 0.703329 0.085 Uiso 1 1 calc R U . . .
C35 C 0.3113(2) 0.2639(3) 0.54753(18) 0.0664(13) Uani 1 1 d . . . . .
H35A H 0.303623 0.265841 0.512500 0.100 Uiso 1 1 calc R U . . .
H35B H 0.265462 0.271885 0.564198 0.100 Uiso 1 1 calc R U . . .
H35C H 0.331359 0.210754 0.556444 0.100 Uiso 1 1 calc R U . . .
C44 C 0.8013(2) 0.6778(3) 0.56897(18) 0.0732(15) Uani 1 1 d . . . . .
H44A H 0.832563 0.722833 0.559042 0.110 Uiso 1 1 calc R U . . .
H44B H 0.760087 0.699621 0.586801 0.110 Uiso 1 1 calc R U . . .
H44C H 0.784317 0.648603 0.540264 0.110 Uiso 1 1 calc R U . . .
C37 C 0.3708(2) 0.3289(3) 0.61802(17) 0.0686(14) Uani 1 1 d . . . . .
H37A H 0.390485 0.275947 0.627655 0.103 Uiso 1 1 calc R U . . .
H37B H 0.323217 0.335984 0.632530 0.103 Uiso 1 1 calc R U . . .
H37C H 0.402639 0.372515 0.629164 0.103 Uiso 1 1 calc R U . . .
C16 C 0.2407(2) 0.6375(3) 0.67820(17) 0.0760(15) Uani 1 1 d . . . . .
H16A H 0.237320 0.636777 0.713556 0.114 Uiso 1 1 calc R U . . .
H16B H 0.200739 0.606396 0.664416 0.114 Uiso 1 1 calc R U . . .
H16C H 0.238486 0.693952 0.666677 0.114 Uiso 1 1 calc R U . . .
C14 C 0.3675(3) 0.8108(3) 0.80806(17) 0.0846(17) Uani 1 1 d . . . . .
H14A H 0.359810 0.858862 0.828457 0.127 Uiso 1 1 calc R U . . .
H14B H 0.393023 0.768936 0.826589 0.127 Uiso 1 1 calc R U . . .
H14C H 0.321050 0.789234 0.797466 0.127 Uiso 1 1 calc R U . . .
C33 C 0.5090(4) 0.0945(3) 0.47015(19) 0.0932(19) Uani 1 1 d . . . . .
H33A H 0.461643 0.094663 0.485583 0.140 Uiso 1 1 calc R U . . .
H33B H 0.546094 0.087049 0.494829 0.140 Uiso 1 1 calc R U . . .
H33C H 0.511470 0.049717 0.446739 0.140 Uiso 1 1 calc R U . . .
C13 C 0.3714(3) 0.8987(3) 0.73383(19) 0.0875(17) Uani 1 1 d . . . . .
H13A H 0.325161 0.876113 0.723628 0.131 Uiso 1 1 calc R U . . .
H13B H 0.399687 0.913268 0.705251 0.131 Uiso 1 1 calc R U . . .
H13C H 0.363325 0.947432 0.753585 0.131 Uiso 1 1 calc R U . . .
C46 C 1.0372(2) 0.5970(3) 0.6477(2) 0.0901(19) Uani 1 1 d . . . . .
H46A H 1.056150 0.630904 0.621496 0.135 Uiso 1 1 calc R U . . .
H46B H 1.062775 0.544864 0.648427 0.135 Uiso 1 1 calc R U . . .
H46C H 1.043846 0.625238 0.678656 0.135 Uiso 1 1 calc R U . . .
C18 C 0.3138(2) 0.5103(3) 0.6808(2) 0.0779(15) Uani 1 1 d . . . . .
H18A H 0.358561 0.483838 0.670822 0.117 Uiso 1 1 calc R U . . .
H18B H 0.272957 0.480405 0.667275 0.117 Uiso 1 1 calc R U . . .
H18C H 0.310591 0.510195 0.716180 0.117 Uiso 1 1 calc R U . . .
C32 C 0.4603(3) 0.1835(3) 0.40569(19) 0.097(2) Uani 1 1 d . . . . .
H32A H 0.464248 0.139060 0.382177 0.146 Uiso 1 1 calc R U . . .
H32B H 0.465382 0.235954 0.389004 0.146 Uiso 1 1 calc R U . . .
H32C H 0.413435 0.181067 0.421592 0.146 Uiso 1 1 calc R U . . .
C31 C 0.5911(3) 0.1741(3) 0.4164(2) 0.098(2) Uani 1 1 d . . . . .
H31A H 0.630802 0.163354 0.438672 0.147 Uiso 1 1 calc R U . . .
H31B H 0.598218 0.227201 0.400832 0.147 Uiso 1 1 calc R U . . .
H31C H 0.589413 0.131369 0.391670 0.147 Uiso 1 1 calc R U . . .
C12 C 0.4823(3) 0.8760(4) 0.7815(2) 0.099(2) Uani 1 1 d . . . . .
H12A H 0.470374 0.922974 0.801818 0.149 Uiso 1 1 calc R U . . .
H12B H 0.510366 0.894318 0.753530 0.149 Uiso 1 1 calc R U . . .
H12C H 0.510479 0.836742 0.800243 0.149 Uiso 1 1 calc R U . . .
Sb2 Sb 0.5463(2) 0.4791(3) 0.63114(15) 0.0570(16) Uani 0.0748(10) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sb1 O2 2.015(2) . ?
Sb1 O1 2.044(2) . ?
Sb1 N2 2.203(3) . ?
Sb1 N1 2.181(3) . ?
O2 C29 1.356(4) . ?
O2 Sb2 1.846(5) . ?
O1 C10 1.369(4) . ?
O1 Sb2 1.988(5) . ?
N2 C20 1.406(4) . ?
N2 C23 1.359(4) . ?
N2 Sb2 2.211(5) . ?
N1 C1 1.409(4) . ?
N1 C4 1.364(4) . ?
N1 Sb2 2.113(5) . ?
C38 C19 1.505(4) . ?
C38 C43 1.393(5) . ?
C38 C39 1.393(5) . ?
C19 C20 1.382(5) . ?
C19 C1 1.383(5) . ?
C20 C21 1.419(5) . ?
C23 C24 1.460(5) . ?
C23 C22 1.412(5) . ?
C1 C2 1.399(5) . ?
C24 C29 1.399(5) . ?
C24 C25 1.408(5) . ?
C5 C10 1.388(5) . ?
C5 C4 1.462(5) . ?
C5 C6 1.402(5) . ?
C10 C9 1.431(5) . ?
C29 C28 1.429(5) . ?
C25 H25 0.9400 . ?
C25 C26 1.372(5) . ?
C43 C42 1.395(5) . ?
C43 C45 1.500(5) . ?
C9 C8 1.389(5) . ?
C9 C15 1.530(5) . ?
C39 C40 1.391(5) . ?
C39 C44 1.512(5) . ?
C28 C27 1.375(5) . ?
C28 C34 1.531(5) . ?
C21 H21 0.9400 . ?
C21 C22 1.365(5) . ?
C22 H22 0.9400 . ?
C4 C3 1.407(5) . ?
C8 H8 0.9400 . ?
C8 C7 1.387(5) . ?
C27 H27 0.9400 . ?
C27 C26 1.398(5) . ?
C15 C17 1.539(6) . ?
C15 C16 1.537(5) . ?
C15 C18 1.519(6) . ?
C34 C36 1.527(6) . ?
C34 C35 1.537(5) . ?
C34 C37 1.526(6) . ?
C6 H6 0.9400 . ?
C6 C7 1.366(5) . ?
C41 C40 1.372(6) . ?
C41 C42 1.375(6) . ?
C41 C46 1.524(5) . ?
C26 C30 1.526(5) . ?
C2 H2 0.9400 . ?
C2 C3 1.361(5) . ?
C7 C11 1.537(5) . ?
C40 H40 0.9400 . ?
C42 H42 0.9400 . ?
C3 H3 0.9400 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C11 C14 1.520(6) . ?
C11 C13 1.520(6) . ?
C11 C12 1.536(6) . ?
C30 C33 1.500(6) . ?
C30 C32 1.544(7) . ?
C30 C31 1.506(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?

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
O2 Sb1 O1 77.39(10) . . ?
O2 Sb1 N2 79.75(10) . . ?
O2 Sb1 N1 125.12(11) . . ?
O1 Sb1 N2 132.82(10) . . ?
O1 Sb1 N1 80.72(10) . . ?
N1 Sb1 N2 79.65(10) . . ?
C29 O2 Sb1 128.8(2) . . ?
C29 O2 Sb2 132.4(3) . . ?
C10 O1 Sb1 125.0(2) . . ?
C10 O1 Sb2 132.8(2) . . ?
C20 N2 Sb1 126.4(2) . . ?
C20 N2 Sb2 124.1(2) . . ?
C23 N2 Sb1 120.8(2) . . ?
C23 N2 C20 107.3(3) . . ?
C23 N2 Sb2 122.2(2) . . ?
C1 N1 Sb1 127.7(2) . . ?
C1 N1 Sb2 122.2(3) . . ?
C4 N1 Sb1 122.3(2) . . ?
C4 N1 C1 107.1(3) . . ?
C4 N1 Sb2 120.1(3) . . ?
C43 C38 C19 120.2(3) . . ?
C43 C38 C39 120.4(3) . . ?
C39 C38 C19 119.4(3) . . ?
C20 C19 C38 118.4(3) . . ?
C20 C19 C1 124.5(3) . . ?
C1 C19 C38 117.0(3) . . ?
N2 C20 C21 107.8(3) . . ?
C19 C20 N2 124.0(3) . . ?
C19 C20 C21 128.0(3) . . ?
N2 C23 C24 124.1(3) . . ?
N2 C23 C22 109.4(3) . . ?
C22 C23 C24 126.2(3) . . ?
C19 C1 N1 125.8(3) . . ?
C19 C1 C2 126.5(3) . . ?
C2 C1 N1 107.6(3) . . ?
C29 C24 C23 121.7(3) . . ?
C29 C24 C25 119.9(3) . . ?
C25 C24 C23 118.0(3) . . ?
C10 C5 C4 122.2(3) . . ?
C10 C5 C6 120.0(3) . . ?
C6 C5 C4 117.7(4) . . ?
O1 C10 C5 121.2(3) . . ?
O1 C10 C9 119.3(3) . . ?
C5 C10 C9 119.4(3) . . ?
O2 C29 C24 122.8(3) . . ?
O2 C29 C28 118.0(3) . . ?
C24 C29 C28 119.2(3) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.2(4) . . ?
C26 C25 H25 118.9 . . ?
C38 C43 C42 118.2(4) . . ?
C38 C43 C45 121.8(3) . . ?
C42 C43 C45 120.0(4) . . ?
C10 C9 C15 121.7(3) . . ?
C8 C9 C10 116.4(4) . . ?
C8 C9 C15 121.9(3) . . ?
C38 C39 C44 121.3(3) . . ?
C40 C39 C38 118.7(4) . . ?
C40 C39 C44 120.0(4) . . ?
C29 C28 C34 122.6(3) . . ?
C27 C28 C29 117.2(4) . . ?
C27 C28 C34 120.1(3) . . ?
C20 C21 H21 126.2 . . ?
C22 C21 C20 107.6(3) . . ?
C22 C21 H21 126.2 . . ?
C23 C22 H22 126.1 . . ?
C21 C22 C23 107.9(3) . . ?
C21 C22 H22 126.1 . . ?
N1 C4 C5 125.6(3) . . ?
N1 C4 C3 109.1(3) . . ?
C3 C4 C5 125.3(3) . . ?
C9 C8 H8 117.3 . . ?
C7 C8 C9 125.4(3) . . ?
C7 C8 H8 117.3 . . ?
C28 C27 H27 117.4 . . ?
C28 C27 C26 125.3(4) . . ?
C26 C27 H27 117.4 . . ?
C9 C15 C17 109.8(3) . . ?
C9 C15 C16 112.4(4) . . ?
C16 C15 C17 105.8(3) . . ?
C18 C15 C9 109.5(3) . . ?
C18 C15 C17 111.6(4) . . ?
C18 C15 C16 107.7(4) . . ?
C28 C34 C35 112.3(4) . . ?
C36 C34 C28 108.8(3) . . ?
C36 C34 C35 107.1(3) . . ?
C37 C34 C28 110.0(3) . . ?
C37 C34 C36 111.9(4) . . ?
C37 C34 C35 106.8(3) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 C5 122.5(4) . . ?
C7 C6 H6 118.7 . . ?
C40 C41 C42 117.9(4) . . ?
C40 C41 C46 121.1(4) . . ?
C42 C41 C46 121.0(4) . . ?
C25 C26 C27 116.2(4) . . ?
C25 C26 C30 124.1(4) . . ?
C27 C26 C30 119.6(4) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 C1 108.5(3) . . ?
C3 C2 H2 125.8 . . ?
C8 C7 C11 120.2(3) . . ?
C6 C7 C8 116.1(4) . . ?
C6 C7 C11 123.6(4) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 C39 122.2(4) . . ?
C41 C40 H40 118.9 . . ?
C43 C42 H42 118.8 . . ?
C41 C42 C43 122.5(4) . . ?
C41 C42 H42 118.8 . . ?
C4 C3 H3 126.2 . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 H3 126.2 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C14 C11 C7 110.0(4) . . ?
C14 C11 C12 108.4(4) . . ?
C13 C11 C7 110.1(4) . . ?
C13 C11 C14 109.6(4) . . ?
C13 C11 C12 106.9(4) . . ?
C12 C11 C7 111.8(3) . . ?
C26 C30 C32 109.2(4) . . ?
C33 C30 C26 110.2(4) . . ?
C33 C30 C32 107.3(4) . . ?
C33 C30 C31 111.0(5) . . ?
C31 C30 C26 113.0(4) . . ?
C31 C30 C32 105.9(4) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 Sb2 O1 82.82(18) . . ?
O2 Sb2 N2 83.25(19) . . ?
O2 Sb2 N1 140.3(2) . . ?
O1 Sb2 N2 135.9(2) . . ?
O1 Sb2 N1 83.70(19) . . ?
N1 Sb2 N2 80.95(17) . . ?

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
Sb1 O2 C29 C24 29.7(5) . . . . ?
Sb1 O2 C29 C28 -152.4(3) . . . . ?
Sb1 O1 C10 C5 -43.8(4) . . . . ?
Sb1 O1 C10 C9 137.9(3) . . . . ?
Sb1 N2 C20 C19 31.4(5) . . . . ?
Sb1 N2 C20 C21 -152.8(2) . . . . ?
Sb1 N2 C23 C24 -30.8(4) . . . . ?
Sb1 N2 C23 C22 154.7(2) . . . . ?
Sb1 N1 C1 C19 -16.8(5) . . . . ?
Sb1 N1 C1 C2 162.1(3) . . . . ?
Sb1 N1 C4 C5 13.9(5) . . . . ?
Sb1 N1 C4 C3 -164.2(3) . . . . ?
O2 C29 C28 C27 179.9(3) . . . . ?
O2 C29 C28 C34 2.5(5) . . . . ?
O1 C10 C9 C8 -179.5(3) . . . . ?
O1 C10 C9 C15 0.2(5) . . . . ?
N2 C20 C21 C22 -0.8(4) . . . . ?
N2 C23 C24 C29 -3.9(5) . . . . ?
N2 C23 C24 C25 -177.5(3) . . . . ?
N2 C23 C22 C21 0.3(4) . . . . ?
N1 C1 C2 C3 0.0(5) . . . . ?
N1 C4 C3 C2 2.3(5) . . . . ?
C38 C19 C20 N2 175.7(3) . . . . ?
C38 C19 C20 C21 0.8(6) . . . . ?
C38 C19 C1 N1 176.5(3) . . . . ?
C38 C19 C1 C2 -2.2(6) . . . . ?
C38 C43 C42 C41 -1.9(6) . . . . ?
C38 C39 C40 C41 -1.4(6) . . . . ?
C19 C38 C43 C42 -176.5(3) . . . . ?
C19 C38 C43 C45 2.9(5) . . . . ?
C19 C38 C39 C40 178.1(3) . . . . ?
C19 C38 C39 C44 -1.0(6) . . . . ?
C19 C20 C21 C22 174.7(4) . . . . ?
C19 C1 C2 C3 178.9(4) . . . . ?
C20 N2 C23 C24 173.6(3) . . . . ?
C20 N2 C23 C22 -0.8(4) . . . . ?
C20 C19 C1 N1 -5.0(6) . . . . ?
C20 C19 C1 C2 176.4(4) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C23 N2 C20 C19 -174.7(3) . . . . ?
C23 N2 C20 C21 1.0(4) . . . . ?
C23 C24 C29 O2 7.7(5) . . . . ?
C23 C24 C29 C28 -170.1(3) . . . . ?
C23 C24 C25 C26 171.1(3) . . . . ?
C1 N1 C4 C5 175.9(3) . . . . ?
C1 N1 C4 C3 -2.2(4) . . . . ?
C1 C19 C20 N2 -2.8(6) . . . . ?
C1 C19 C20 C21 -177.7(4) . . . . ?
C1 C2 C3 C4 -1.4(5) . . . . ?
C24 C23 C22 C21 -174.0(3) . . . . ?
C24 C29 C28 C27 -2.2(5) . . . . ?
C24 C29 C28 C34 -179.6(3) . . . . ?
C24 C25 C26 C27 0.6(5) . . . . ?
C24 C25 C26 C30 -178.0(4) . . . . ?
C5 C10 C9 C8 2.1(5) . . . . ?
C5 C10 C9 C15 -178.1(3) . . . . ?
C5 C4 C3 C2 -175.9(4) . . . . ?
C5 C6 C7 C8 -0.4(6) . . . . ?
C5 C6 C7 C11 -178.6(4) . . . . ?
C10 C5 C4 N1 13.5(6) . . . . ?
C10 C5 C4 C3 -168.7(4) . . . . ?
C10 C5 C6 C7 1.9(6) . . . . ?
C10 C9 C8 C7 -0.7(6) . . . . ?
C10 C9 C15 C17 -61.2(5) . . . . ?
C10 C9 C15 C16 -178.6(4) . . . . ?
C10 C9 C15 C18 61.6(5) . . . . ?
C29 O2 Sb2 O1 179.0(3) . . . . ?
C29 O2 Sb2 N2 40.9(4) . . . . ?
C29 O2 Sb2 N1 107.9(4) . . . . ?
C29 C24 C25 C26 -2.6(5) . . . . ?
C29 C28 C27 C26 0.3(6) . . . . ?
C29 C28 C34 C36 64.6(5) . . . . ?
C29 C28 C34 C35 -177.0(4) . . . . ?
C29 C28 C34 C37 -58.3(5) . . . . ?
C25 C24 C29 O2 -178.8(3) . . . . ?
C25 C24 C29 C28 3.4(5) . . . . ?
C25 C26 C30 C33 116.6(5) . . . . ?
C25 C26 C30 C32 -125.8(4) . . . . ?
C25 C26 C30 C31 -8.1(6) . . . . ?
C43 C38 C19 C20 -85.3(4) . . . . ?
C43 C38 C19 C1 93.3(4) . . . . ?
C43 C38 C39 C40 -0.6(6) . . . . ?
C43 C38 C39 C44 -179.7(4) . . . . ?
C9 C8 C7 C6 -0.1(6) . . . . ?
C9 C8 C7 C11 178.1(4) . . . . ?
C39 C38 C19 C20 96.0(4) . . . . ?
C39 C38 C19 C1 -85.4(4) . . . . ?
C39 C38 C43 C42 2.2(5) . . . . ?
C39 C38 C43 C45 -178.4(4) . . . . ?
C28 C27 C26 C25 0.5(6) . . . . ?
C28 C27 C26 C30 179.2(4) . . . . ?
C22 C23 C24 C29 169.6(4) . . . . ?
C22 C23 C24 C25 -4.0(5) . . . . ?
C4 N1 C1 C19 -177.5(4) . . . . ?
C4 N1 C1 C2 1.4(4) . . . . ?
C4 C5 C10 O1 0.1(5) . . . . ?
C4 C5 C10 C9 178.4(3) . . . . ?
C4 C5 C6 C7 -179.2(4) . . . . ?
C8 C9 C15 C17 118.6(4) . . . . ?
C8 C9 C15 C16 1.1(5) . . . . ?
C8 C9 C15 C18 -118.6(4) . . . . ?
C8 C7 C11 C14 60.4(5) . . . . ?
C8 C7 C11 C13 -60.5(5) . . . . ?
C8 C7 C11 C12 -179.1(4) . . . . ?
C27 C28 C34 C36 -112.7(4) . . . . ?
C27 C28 C34 C35 5.7(5) . . . . ?
C27 C28 C34 C37 124.4(4) . . . . ?
C27 C26 C30 C33 -62.0(6) . . . . ?
C27 C26 C30 C32 55.6(5) . . . . ?
C27 C26 C30 C31 173.3(4) . . . . ?
C15 C9 C8 C7 179.5(4) . . . . ?
C34 C28 C27 C26 177.7(4) . . . . ?
C6 C5 C10 O1 179.0(3) . . . . ?
C6 C5 C10 C9 -2.7(5) . . . . ?
C6 C5 C4 N1 -165.4(4) . . . . ?
C6 C5 C4 C3 12.4(6) . . . . ?
C6 C7 C11 C14 -121.5(5) . . . . ?
C6 C7 C11 C13 117.6(5) . . . . ?
C6 C7 C11 C12 -1.0(6) . . . . ?
C40 C41 C42 C43 0.0(7) . . . . ?
C42 C41 C40 C39 1.7(7) . . . . ?
C45 C43 C42 C41 178.6(4) . . . . ?
C44 C39 C40 C41 177.8(4) . . . . ?
C46 C41 C40 C39 -178.7(4) . . . . ?
C46 C41 C42 C43 -179.6(4) . . . . ?
Sb2 O2 C29 C24 -37.6(5) . . . . ?
Sb2 O2 C29 C28 140.3(3) . . . . ?
Sb2 O1 C10 C5 18.2(5) . . . . ?
Sb2 O1 C10 C9 -160.1(3) . . . . ?
Sb2 N2 C20 C19 -22.4(5) . . . . ?
Sb2 N2 C20 C21 153.3(3) . . . . ?
Sb2 N2 C23 C24 20.6(5) . . . . ?
Sb2 N2 C23 C22 -153.8(3) . . . . ?
Sb2 N1 C1 C19 38.1(5) . . . . ?
Sb2 N1 C1 C2 -143.0(3) . . . . ?
Sb2 N1 C4 C5 -38.8(5) . . . . ?
Sb2 N1 C4 C3 143.1(3) . . . . ?

_olex2_exptl_crystal_mounting_method fiber
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.760
_oxdiff_exptl_absorpt_empirical_full_min 0.549
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20240905-kuro2
_database_code_depnum_ccdc_archive 'CCDC 2421518'
loop_
_audit_author_name
_audit_author_address
'Ryo Inoue'
;University of Hyogo
Japan
;
_audit_update_record             
;
2025-04-08 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_audit_creation_date             2025-04-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H55 Bi N2 O2, C H2 Cl2'
_chemical_formula_sum            'C47 H57 Bi Cl2 N2 O2'
_chemical_formula_weight         961.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         C47H57BiCl2N2O2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8968(10)
_cell_length_b                   14.1548(10)
_cell_length_c                   14.2678(10)
_cell_angle_alpha                62.515(7)
_cell_angle_beta                 80.924(6)
_cell_angle_gamma                62.258(7)
_cell_volume                     2197.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8198
_cell_measurement_temperature    213
_cell_measurement_theta_max      27.8070
_cell_measurement_theta_min      2.2200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             972
_exptl_crystal_preparation       CH2Cl2/hexane
_exptl_crystal_recrystallization_method CH2Cl2/hexane
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1235
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8844
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.286
_diffrn_reflns_theta_min         1.660
_diffrn_ambient_temperature      213
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00  80.00   0.50   16.00    --  -10.00  45.00   0.00  360
  2  ω   -100.00  80.00   0.50   16.00    --  -10.00  45.00  90.00  360
  3  ω   -100.00 -39.50   0.50   16.00    --  -10.00  45.00 180.00  121
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0469255000
_diffrn_orient_matrix_UB_12      -0.0352837000
_diffrn_orient_matrix_UB_13      -0.0180103000
_diffrn_orient_matrix_UB_21      -0.0306163000
_diffrn_orient_matrix_UB_22      0.0216847000
_diffrn_orient_matrix_UB_23      -0.0469844000
_diffrn_orient_matrix_UB_31      0.0142851000
_diffrn_orient_matrix_UB_32      0.0477263000
_diffrn_orient_matrix_UB_33      -0.0250014000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6195
_reflns_number_total             8844
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         2.314
_refine_diff_density_min         -1.676
_refine_diff_density_rms         0.280
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8844
_refine_ls_number_restraints     472
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0991
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0673P)²+90.8082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2315
_refine_ls_wR_factor_ref         0.2579
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.987(2)
 0.013(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C47) = Uanis(C48)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C48(0.75) H48A(0.75) H48B(0.75) C47(0.25) H47A(0.25) H47B(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C47(H47A,H47B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C40(H40), C3(H3), C6(H6), C42(H42), C8(H8), C21(H21), C22(H22),
 C27(H27), C25(H25)
6.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C45(H45A,H45B,H45C), C13(H13A,H13B,H13C), C35(H35A,H35B,
 H35C), C44(H44A,H44B,H44C), C36(H36A,H36B,H36C), C16(H16A,H16B,H16C), C31(H31A,
 H31B,H31C), C12(H12A,H12B,H12C), C33(H33A,H33B,H33C), C18(H18A,H18B,H18C),
 C46(H46A,H46B,H46C), C37(H37A,H37B,H37C), C14(H14A,H14B,H14C), C32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Bi1 Bi 0.67898(5) 0.44967(6) 0.42980(5) 0.0283(2) Uani 1 1 d . . . . .
O1 O 0.7017(9) 0.5545(9) 0.2681(8) 0.033(3) Uani 1 1 d . . . . .
O2 O 0.5765(9) 0.6301(9) 0.4011(9) 0.033(3) Uani 1 1 d . . . . .
N1 N 0.8641(10) 0.3719(11) 0.4327(9) 0.025(3) Uani 1 1 d . . . . .
N2 N 0.7209(10) 0.4546(11) 0.5728(10) 0.027(3) Uani 1 1 d . . . . .
C2 C 1.0420(12) 0.2473(14) 0.4890(12) 0.030(3) Uani 1 1 d . . . . .
H2 H 1.105965 0.197138 0.532946 0.036 Uiso 1 1 calc R U . . .
C40 C 1.1076(14) 0.0437(15) 0.8559(14) 0.036(4) Uani 1 1 d . . . . .
H40 H 1.115051 -0.030825 0.906534 0.043 Uiso 1 1 calc R U . . .
C24 C 0.5353(12) 0.6106(13) 0.5802(13) 0.027(3) Uani 1 1 d . . . . .
C1 C 0.9389(12) 0.3073(13) 0.5182(12) 0.026(3) Uani 1 1 d . . . . .
C39 C 1.0196(13) 0.1170(14) 0.7784(14) 0.034(3) Uani 1 1 d . . . . .
C43 C 1.0829(13) 0.2651(14) 0.7076(12) 0.030(3) Uani 1 1 d . . . . .
C7 C 0.8960(13) 0.4016(14) 0.0717(12) 0.027(3) Uani 1 1 d . . . . .
C3 C 1.0322(13) 0.2751(17) 0.3852(14) 0.044(5) Uani 1 1 d . . . . .
H3 H 1.088214 0.249576 0.344393 0.053 Uiso 1 1 calc R U . . .
C4 C 0.9187(12) 0.3518(14) 0.3505(12) 0.028(3) Uani 1 1 d . . . . .
C6 C 0.9327(12) 0.3546(14) 0.1761(11) 0.025(3) Uani 1 1 d . . . . .
H6 H 1.001080 0.289894 0.201765 0.030 Uiso 1 1 calc R U . . .
C38 C 1.0087(12) 0.2274(14) 0.7052(12) 0.030(3) Uani 1 1 d . . . . .
C42 C 1.1705(13) 0.1905(15) 0.7845(13) 0.034(4) Uani 1 1 d . . . . .
H42 H 1.221167 0.215469 0.786042 0.041 Uiso 1 1 calc R U . . .
C11 C 0.9658(14) 0.3381(16) 0.0024(14) 0.036(3) Uani 1 1 d . . . . .
C5 C 0.8681(12) 0.4034(14) 0.2432(11) 0.027(3) Uani 1 1 d . . . . .
C29 C 0.5110(12) 0.6698(14) 0.4702(13) 0.028(3) Uani 1 1 d . . . . .
C15 C 0.6175(14) 0.6642(18) 0.0502(13) 0.043(4) Uani 1 1 d . . . . .
C8 C 0.7988(13) 0.5007(15) 0.0370(13) 0.032(3) Uani 1 1 d . . . . .
H8 H 0.776385 0.535997 -0.034195 0.038 Uiso 1 1 calc R U . . .
C26 C 0.3680(12) 0.7562(14) 0.6132(14) 0.029(3) Uani 1 1 d . . . . .
C41 C 1.1811(14) 0.0794(15) 0.8579(14) 0.040(4) Uani 1 1 d . . . . .
C9 C 0.7303(13) 0.5539(15) 0.0981(12) 0.032(3) Uani 1 1 d . . . . .
C17 C 0.5283(14) 0.6295(19) 0.1031(15) 0.047(4) Uani 1 1 d . . . . .
H17A H 0.529478 0.571580 0.085003 0.071 Uiso 1 1 calc R U . . .
H17B H 0.458954 0.698799 0.079351 0.071 Uiso 1 1 calc R U . . .
H17C H 0.539744 0.596220 0.178505 0.071 Uiso 1 1 calc R U . . .
C21 C 0.7903(14) 0.3774(17) 0.7429(14) 0.042(5) Uani 1 1 d . . . . .
H21 H 0.837588 0.330927 0.803504 0.050 Uiso 1 1 calc R U . . .
C19 C 0.9152(12) 0.3070(14) 0.6181(12) 0.026(3) Uani 1 1 d . . . . .
C34 C 0.3895(14) 0.8571(15) 0.3061(14) 0.037(3) Uani 1 1 d . . . . .
C45 C 1.0678(15) 0.3927(16) 0.6306(15) 0.043(4) Uani 1 1 d . . . . .
H45A H 1.087689 0.397256 0.561656 0.065 Uiso 1 1 calc R U . . .
H45B H 1.113370 0.411273 0.656349 0.065 Uiso 1 1 calc R U . . .
H45C H 0.992926 0.448756 0.626220 0.065 Uiso 1 1 calc R U . . .
C10 C 0.7678(12) 0.5047(14) 0.2062(12) 0.027(3) Uani 1 1 d . . . . .
C28 C 0.4160(12) 0.7791(14) 0.4275(13) 0.029(3) Uani 1 1 d . . . . .
C22 C 0.6823(14) 0.4622(17) 0.7330(15) 0.047(5) Uani 1 1 d . . . . .
H22 H 0.644779 0.485206 0.784705 0.056 Uiso 1 1 calc R U . . .
C23 C 0.6411(13) 0.5063(14) 0.6293(13) 0.031(3) Uani 1 1 d . . . . .
C13 C 0.9179(16) 0.2597(16) 0.0052(13) 0.041(4) Uani 1 1 d . . . . .
H13A H 0.959628 0.217816 -0.035763 0.061 Uiso 1 1 calc R U . . .
H13B H 0.843698 0.308405 -0.024029 0.061 Uiso 1 1 calc R U . . .
H13C H 0.920268 0.203318 0.077140 0.061 Uiso 1 1 calc R U . . .
C27 C 0.3458(13) 0.8247(15) 0.4954(14) 0.035(3) Uani 1 1 d . . . . .
H27 H 0.284923 0.898349 0.466448 0.042 Uiso 1 1 calc R U . . .
C20 C 0.8146(12) 0.3750(14) 0.6433(12) 0.027(3) Uani 1 1 d . . . . .
C35 C 0.2845(16) 0.9743(18) 0.2782(15) 0.050(5) Uani 1 1 d . . . . .
H35A H 0.227594 0.958061 0.319331 0.075 Uiso 1 1 calc R U . . .
H35B H 0.263144 1.010995 0.204164 0.075 Uiso 1 1 calc R U . . .
H35C H 0.297176 1.027008 0.293529 0.075 Uiso 1 1 calc R U . . .
C44 C 0.9405(15) 0.0744(17) 0.7781(18) 0.052(5) Uani 1 1 d . . . . .
H44A H 0.968790 0.024994 0.742054 0.078 Uiso 1 1 calc R U . . .
H44B H 0.872683 0.141494 0.742364 0.078 Uiso 1 1 calc R U . . .
H44C H 0.928792 0.029176 0.849754 0.078 Uiso 1 1 calc R U . . .
C30 C 0.2949(15) 0.8190(15) 0.6765(15) 0.038(3) Uani 1 1 d . . . . .
C36 C 0.3769(16) 0.7888(17) 0.2570(15) 0.050(5) Uani 1 1 d . . . . .
H36A H 0.442839 0.716365 0.271946 0.075 Uiso 1 1 calc R U . . .
H36B H 0.362668 0.836446 0.181707 0.075 Uiso 1 1 calc R U . . .
H36C H 0.317312 0.770276 0.286058 0.075 Uiso 1 1 calc R U . . .
C16 C 0.6046(17) 0.7107(19) -0.0695(14) 0.059(6) Uani 1 1 d . . . . .
H16A H 0.660711 0.734180 -0.102404 0.088 Uiso 1 1 calc R U . . .
H16B H 0.534468 0.778064 -0.096621 0.088 Uiso 1 1 calc R U . . .
H16C H 0.610374 0.648989 -0.084862 0.088 Uiso 1 1 calc R U . . .
C25 C 0.4625(13) 0.6579(16) 0.6434(14) 0.036(4) Uani 1 1 d . . . . .
H25 H 0.482079 0.615773 0.715758 0.043 Uiso 1 1 calc R U . . .
C31 C 0.3133(16) 0.7323(17) 0.7959(15) 0.049(5) Uani 1 1 d . . . . .
H31A H 0.383592 0.710886 0.822239 0.073 Uiso 1 1 calc R U . . .
H31B H 0.310125 0.661875 0.806104 0.073 Uiso 1 1 calc R U . . .
H31C H 0.257758 0.770192 0.833493 0.073 Uiso 1 1 calc R U . . .
C12 C 1.0845(16) 0.264(3) 0.0391(18) 0.072(7) Uani 1 1 d . . . . .
H12A H 1.092927 0.199350 0.108219 0.108 Uiso 1 1 calc R U . . .
H12B H 1.113334 0.311930 0.042298 0.108 Uiso 1 1 calc R U . . .
H12C H 1.123097 0.231707 -0.009612 0.108 Uiso 1 1 calc R U . . .
C33 C 0.320(2) 0.917(2) 0.6607(19) 0.069(7) Uani 1 1 d . . . . .
H33A H 0.285325 0.946275 0.711613 0.104 Uiso 1 1 calc R U . . .
H33B H 0.294301 0.979990 0.590452 0.104 Uiso 1 1 calc R U . . .
H33C H 0.397763 0.886404 0.669695 0.104 Uiso 1 1 calc R U . . .
C18 C 0.6103(17) 0.7678(18) 0.0649(16) 0.055(5) Uani 1 1 d . . . . .
H18A H 0.605397 0.749963 0.138561 0.082 Uiso 1 1 calc R U . . .
H18B H 0.546739 0.839088 0.024887 0.082 Uiso 1 1 calc R U . . .
H18C H 0.674187 0.779339 0.040427 0.082 Uiso 1 1 calc R U . . .
C46 C 1.2809(18) -0.0022(19) 0.9402(19) 0.065(7) Uani 1 1 d . . . . .
H46A H 1.259489 -0.045576 1.007419 0.098 Uiso 1 1 calc R U . . .
H46B H 1.307835 0.045646 0.947374 0.098 Uiso 1 1 calc R U . . .
H46C H 1.337192 -0.057270 0.916747 0.098 Uiso 1 1 calc R U . . .
C37 C 0.4810(16) 0.8926(19) 0.2554(16) 0.055(5) Uani 1 1 d . . . . .
H37A H 0.486040 0.940051 0.283566 0.083 Uiso 1 1 calc R U . . .
H37B H 0.465081 0.937683 0.180055 0.083 Uiso 1 1 calc R U . . .
H37C H 0.548925 0.822060 0.270819 0.083 Uiso 1 1 calc R U . . .
C14 C 0.9556(19) 0.4331(18) -0.1143(15) 0.054(5) Uani 1 1 d . . . . .
H14A H 1.001260 0.394333 -0.156250 0.082 Uiso 1 1 calc R U . . .
H14B H 0.978042 0.488633 -0.116189 0.082 Uiso 1 1 calc R U . . .
H14C H 0.881179 0.474899 -0.142320 0.082 Uiso 1 1 calc R U . . .
C32 C 0.1751(15) 0.8700(18) 0.6418(18) 0.054(5) Uani 1 1 d . . . . .
H32A H 0.161631 0.807775 0.645273 0.081 Uiso 1 1 calc R U . . .
H32B H 0.159498 0.931878 0.570356 0.081 Uiso 1 1 calc R U . . .
H32C H 0.129112 0.902111 0.687879 0.081 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6930(8) 0.7765(10) 0.4690(8) 0.110(3) Uani 1 1 d . . . . .
Cl2 Cl 0.6493(11) 0.8320(17) 0.6429(11) 0.190(6) Uani 1 1 d . . . . .
C48 C 0.602(4) 0.837(5) 0.533(4) 0.111(14) Uani 0.75 1 d . . P A 1
H48A H 0.554352 0.798832 0.557605 0.133 Uiso 0.75 1 calc R U P A 1
H48B H 0.558265 0.919988 0.485311 0.133 Uiso 0.75 1 calc R U P A 1
C47 C 0.735(12) 0.698(14) 0.598(11) 0.111(14) Uani 0.25 1 d . . P A 2
H47A H 0.812890 0.666017 0.609553 0.133 Uiso 0.25 1 calc R U P A 2
H47B H 0.713539 0.634051 0.633838 0.133 Uiso 0.25 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Bi1 O1 2.162(10) . ?
Bi1 O2 2.133(10) . ?
Bi1 N1 2.277(12) . ?
Bi1 N2 2.249(13) . ?
O1 C10 1.355(18) . ?
O2 C29 1.366(19) . ?
N1 C1 1.375(17) . ?
N1 C4 1.364(19) . ?
N2 C23 1.39(2) . ?
N2 C20 1.406(18) . ?
C2 H2 0.9300 . ?
C2 C1 1.40(2) . ?
C2 C3 1.36(2) . ?
C40 H40 0.9300 . ?
C40 C39 1.41(2) . ?
C40 C41 1.34(3) . ?
C24 C29 1.40(2) . ?
C24 C23 1.48(2) . ?
C24 C25 1.39(2) . ?
C1 C19 1.41(2) . ?
C39 C38 1.37(2) . ?
C39 C44 1.48(3) . ?
C43 C38 1.37(2) . ?
C43 C42 1.40(2) . ?
C43 C45 1.55(2) . ?
C7 C6 1.39(2) . ?
C7 C11 1.56(2) . ?
C7 C8 1.36(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.44(2) . ?
C4 C5 1.48(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.40(2) . ?
C38 C19 1.53(2) . ?
C42 H42 0.9300 . ?
C42 C41 1.38(2) . ?
C11 C13 1.52(3) . ?
C11 C12 1.50(3) . ?
C11 C14 1.56(3) . ?
C5 C10 1.40(2) . ?
C29 C28 1.41(2) . ?
C15 C9 1.56(2) . ?
C15 C17 1.51(3) . ?
C15 C16 1.53(2) . ?
C15 C18 1.53(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.38(2) . ?
C26 C27 1.50(2) . ?
C26 C30 1.50(2) . ?
C26 C25 1.33(2) . ?
C41 C46 1.55(2) . ?
C9 C10 1.43(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.40(2) . ?
C21 C20 1.42(2) . ?
C19 C20 1.38(2) . ?
C34 C28 1.55(2) . ?
C34 C35 1.54(2) . ?
C34 C36 1.51(3) . ?
C34 C37 1.54(3) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C28 C27 1.41(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.41(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C27 H27 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C30 C31 1.55(3) . ?
C30 C33 1.49(3) . ?
C30 C32 1.53(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C25 H25 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
Cl1 C48 1.59(5) . ?
Cl1 C47 1.68(14) . ?
Cl2 C48 1.75(4) . ?
Cl2 C47 2.05(15) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?

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 Bi1 N1 78.7(4) . . ?
O1 Bi1 N2 125.1(5) . . ?
O2 Bi1 O1 75.3(4) . . ?
O2 Bi1 N1 122.7(5) . . ?
O2 Bi1 N2 77.3(4) . . ?
N2 Bi1 N1 77.7(4) . . ?
C10 O1 Bi1 122.6(9) . . ?
C29 O2 Bi1 127.3(10) . . ?
C1 N1 Bi1 129.0(10) . . ?
C4 N1 Bi1 121.1(9) . . ?
C4 N1 C1 107.2(12) . . ?
C23 N2 Bi1 121.8(10) . . ?
C23 N2 C20 105.6(12) . . ?
C20 N2 Bi1 128.1(10) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
C3 C2 C1 107.9(13) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C41 C40 C39 121.2(17) . . ?
C29 C24 C23 121.7(14) . . ?
C25 C24 C29 119.1(14) . . ?
C25 C24 C23 118.9(14) . . ?
N1 C1 C2 109.5(13) . . ?
N1 C1 C19 124.7(13) . . ?
C2 C1 C19 125.7(13) . . ?
C40 C39 C44 119.8(16) . . ?
C38 C39 C40 118.8(16) . . ?
C38 C39 C44 121.5(15) . . ?
C38 C43 C42 120.1(16) . . ?
C38 C43 C45 121.2(14) . . ?
C42 C43 C45 118.6(15) . . ?
C6 C7 C11 119.3(14) . . ?
C8 C7 C6 116.7(14) . . ?
C8 C7 C11 124.0(14) . . ?
C2 C3 H3 126.6 . . ?
C2 C3 C4 106.8(15) . . ?
C4 C3 H3 126.6 . . ?
N1 C4 C3 108.5(13) . . ?
N1 C4 C5 124.9(13) . . ?
C3 C4 C5 126.6(14) . . ?
C7 C6 H6 119.6 . . ?
C7 C6 C5 120.8(14) . . ?
C5 C6 H6 119.6 . . ?
C39 C38 C43 120.3(14) . . ?
C39 C38 C19 119.5(15) . . ?
C43 C38 C19 120.2(15) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 C43 119.4(16) . . ?
C41 C42 H42 120.3 . . ?
C7 C11 C14 109.5(14) . . ?
C13 C11 C7 106.9(14) . . ?
C13 C11 C14 108.6(15) . . ?
C12 C11 C7 114.0(14) . . ?
C12 C11 C13 109.5(17) . . ?
C12 C11 C14 108.2(17) . . ?
C6 C5 C4 116.1(13) . . ?
C10 C5 C4 122.0(13) . . ?
C10 C5 C6 121.4(14) . . ?
O2 C29 C24 123.7(13) . . ?
O2 C29 C28 117.8(14) . . ?
C24 C29 C28 118.5(14) . . ?
C17 C15 C9 109.0(15) . . ?
C17 C15 C16 110.3(16) . . ?
C17 C15 C18 111.6(16) . . ?
C16 C15 C9 111.4(14) . . ?
C16 C15 C18 104.9(17) . . ?
C18 C15 C9 109.8(15) . . ?
C7 C8 H8 117.1 . . ?
C7 C8 C9 125.8(15) . . ?
C9 C8 H8 117.1 . . ?
C27 C26 C30 116.1(14) . . ?
C25 C26 C27 113.2(15) . . ?
C25 C26 C30 129.3(16) . . ?
C40 C41 C42 120.2(15) . . ?
C40 C41 C46 121.8(17) . . ?
C42 C41 C46 117.9(17) . . ?
C8 C9 C15 120.9(14) . . ?
C8 C9 C10 117.4(14) . . ?
C10 C9 C15 121.7(14) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 H21 126.3 . . ?
C22 C21 C20 107.4(14) . . ?
C20 C21 H21 126.3 . . ?
C1 C19 C38 117.6(13) . . ?
C20 C19 C1 125.1(13) . . ?
C20 C19 C38 117.3(14) . . ?
C35 C34 C28 112.6(15) . . ?
C36 C34 C28 109.7(14) . . ?
C36 C34 C35 108.4(15) . . ?
C36 C34 C37 109.5(17) . . ?
C37 C34 C28 110.4(14) . . ?
C37 C34 C35 106.1(16) . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 C10 C5 123.7(13) . . ?
O1 C10 C9 118.5(13) . . ?
C5 C10 C9 117.7(14) . . ?
C29 C28 C34 121.8(14) . . ?
C29 C28 C27 120.0(15) . . ?
C27 C28 C34 118.0(14) . . ?
C21 C22 H22 126.7 . . ?
C21 C22 C23 106.7(15) . . ?
C23 C22 H22 126.7 . . ?
N2 C23 C24 123.6(14) . . ?
N2 C23 C22 110.9(14) . . ?
C22 C23 C24 124.4(14) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(14) . . ?
C28 C27 H27 119.5 . . ?
N2 C20 C21 109.4(13) . . ?
C19 C20 N2 125.0(14) . . ?
C19 C20 C21 125.6(14) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C26 C30 C31 110.8(14) . . ?
C26 C30 C32 110.2(15) . . ?
C33 C30 C26 109.0(15) . . ?
C33 C30 C31 108.4(17) . . ?
C33 C30 C32 110.3(18) . . ?
C32 C30 C31 108.2(16) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C25 H25 116.0 . . ?
C26 C25 C24 127.9(17) . . ?
C26 C25 H25 116.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl1 C48 Cl2 116(3) . . ?
Cl1 C48 H48A 108.3 . . ?
Cl1 C48 H48B 108.3 . . ?
Cl2 C48 H48A 108.3 . . ?
Cl2 C48 H48B 108.3 . . ?
H48A C48 H48B 107.4 . . ?
Cl1 C47 Cl2 98(8) . . ?
Cl1 C47 H47A 112.1 . . ?
Cl1 C47 H47B 112.1 . . ?
Cl2 C47 H47A 112.1 . . ?
Cl2 C47 H47B 112.1 . . ?
H47A C47 H47B 109.7 . . ?

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
Bi1 O1 C10 C5 -39(2) . . . . ?
Bi1 O1 C10 C9 137.3(13) . . . . ?
Bi1 O2 C29 C24 32(2) . . . . ?
Bi1 O2 C29 C28 -150.8(11) . . . . ?
Bi1 N1 C1 C2 162.0(11) . . . . ?
Bi1 N1 C1 C19 -21(2) . . . . ?
Bi1 N1 C4 C3 -165.0(12) . . . . ?
Bi1 N1 C4 C5 16(2) . . . . ?
Bi1 N2 C23 C24 -33(2) . . . . ?
Bi1 N2 C23 C22 158.5(13) . . . . ?
Bi1 N2 C20 C21 -155.0(12) . . . . ?
Bi1 N2 C20 C19 26(2) . . . . ?
O2 C29 C28 C34 -4(2) . . . . ?
O2 C29 C28 C27 -179.6(14) . . . . ?
N1 C1 C19 C38 178.8(15) . . . . ?
N1 C1 C19 C20 -3(3) . . . . ?
N1 C4 C5 C6 -168.0(16) . . . . ?
N1 C4 C5 C10 20(3) . . . . ?
C2 C1 C19 C38 -4(3) . . . . ?
C2 C1 C19 C20 174.1(17) . . . . ?
C2 C3 C4 N1 2(2) . . . . ?
C2 C3 C4 C5 -178.8(17) . . . . ?
C40 C39 C38 C43 0(3) . . . . ?
C40 C39 C38 C19 178.1(15) . . . . ?
C24 C29 C28 C34 173.3(15) . . . . ?
C24 C29 C28 C27 -2(2) . . . . ?
C1 N1 C4 C3 -2.0(19) . . . . ?
C1 N1 C4 C5 179.2(16) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C1 C19 C20 N2 0(3) . . . . ?
C1 C19 C20 C21 -178.6(18) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C39 C40 C41 C46 -177.7(18) . . . . ?
C39 C38 C19 C1 -97.5(19) . . . . ?
C39 C38 C19 C20 84(2) . . . . ?
C43 C38 C19 C1 80(2) . . . . ?
C43 C38 C19 C20 -98.2(19) . . . . ?
C43 C42 C41 C40 0(3) . . . . ?
C43 C42 C41 C46 178.4(18) . . . . ?
C7 C6 C5 C4 -175.7(15) . . . . ?
C7 C6 C5 C10 -4(3) . . . . ?
C7 C8 C9 C15 -176.8(17) . . . . ?
C7 C8 C9 C10 4(3) . . . . ?
C3 C2 C1 N1 1(2) . . . . ?
C3 C2 C1 C19 -176.4(17) . . . . ?
C3 C4 C5 C6 13(3) . . . . ?
C3 C4 C5 C10 -158.6(19) . . . . ?
C4 N1 C1 C2 0.9(19) . . . . ?
C4 N1 C1 C19 178.0(16) . . . . ?
C4 C5 C10 O1 -9(3) . . . . ?
C4 C5 C10 C9 174.5(16) . . . . ?
C6 C7 C11 C13 97.4(18) . . . . ?
C6 C7 C11 C12 -24(3) . . . . ?
C6 C7 C11 C14 -145.1(17) . . . . ?
C6 C7 C8 C9 -5(3) . . . . ?
C6 C5 C10 O1 179.3(15) . . . . ?
C6 C5 C10 C9 3(2) . . . . ?
C38 C43 C42 C41 0(3) . . . . ?
C38 C19 C20 N2 178.5(15) . . . . ?
C38 C19 C20 C21 0(3) . . . . ?
C42 C43 C38 C39 0(3) . . . . ?
C42 C43 C38 C19 -177.4(15) . . . . ?
C11 C7 C6 C5 -174.7(15) . . . . ?
C11 C7 C8 C9 174.3(16) . . . . ?
C29 C24 C23 N2 -4(3) . . . . ?
C29 C24 C23 C22 162.6(18) . . . . ?
C29 C24 C25 C26 0(3) . . . . ?
C29 C28 C27 C26 -3(2) . . . . ?
C15 C9 C10 O1 1(2) . . . . ?
C15 C9 C10 C5 177.8(16) . . . . ?
C8 C7 C6 C5 4(2) . . . . ?
C8 C7 C11 C13 -81(2) . . . . ?
C8 C7 C11 C12 157(2) . . . . ?
C8 C7 C11 C14 36(2) . . . . ?
C8 C9 C10 O1 -179.4(15) . . . . ?
C8 C9 C10 C5 -3(2) . . . . ?
C41 C40 C39 C38 -1(3) . . . . ?
C41 C40 C39 C44 179.6(18) . . . . ?
C17 C15 C9 C8 113.9(18) . . . . ?
C17 C15 C9 C10 -67(2) . . . . ?
C21 C22 C23 N2 -2(2) . . . . ?
C21 C22 C23 C24 -170.2(17) . . . . ?
C34 C28 C27 C26 -178.2(14) . . . . ?
C45 C43 C38 C39 -175.7(16) . . . . ?
C45 C43 C38 C19 6(2) . . . . ?
C45 C43 C42 C41 175.8(16) . . . . ?
C22 C21 C20 N2 -2(2) . . . . ?
C22 C21 C20 C19 176.5(18) . . . . ?
C23 N2 C20 C21 1.1(19) . . . . ?
C23 N2 C20 C19 -177.7(16) . . . . ?
C23 C24 C29 O2 7(2) . . . . ?
C23 C24 C29 C28 -170.2(15) . . . . ?
C23 C24 C25 C26 174.1(17) . . . . ?
C27 C26 C30 C31 170.4(15) . . . . ?
C27 C26 C30 C33 -70(2) . . . . ?
C27 C26 C30 C32 51(2) . . . . ?
C27 C26 C25 C24 -5(3) . . . . ?
C20 N2 C23 C24 168.9(15) . . . . ?
C20 N2 C23 C22 1(2) . . . . ?
C20 C21 C22 C23 3(2) . . . . ?
C35 C34 C28 C29 -177.7(16) . . . . ?
C35 C34 C28 C27 -2(2) . . . . ?
C44 C39 C38 C43 179.7(17) . . . . ?
C44 C39 C38 C19 -2(3) . . . . ?
C30 C26 C27 C28 173.7(15) . . . . ?
C30 C26 C25 C24 -170.6(17) . . . . ?
C36 C34 C28 C29 61(2) . . . . ?
C36 C34 C28 C27 -123.0(17) . . . . ?
C16 C15 C9 C8 -8(3) . . . . ?
C16 C15 C9 C10 171.2(18) . . . . ?
C25 C24 C29 O2 -179.3(15) . . . . ?
C25 C24 C29 C28 4(2) . . . . ?
C25 C24 C23 N2 -177.9(16) . . . . ?
C25 C24 C23 C22 -11(3) . . . . ?
C25 C26 C27 C28 6(2) . . . . ?
C25 C26 C30 C31 -24(3) . . . . ?
C25 C26 C30 C33 95(2) . . . . ?
C25 C26 C30 C32 -143.6(19) . . . . ?
C18 C15 C9 C8 -123.6(18) . . . . ?
C18 C15 C9 C10 55(2) . . . . ?
C37 C34 C28 C29 -59(2) . . . . ?
C37 C34 C28 C27 116.2(17) . . . . ?

_olex2_exptl_crystal_mounting_method fiber
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.602
_oxdiff_exptl_absorpt_empirical_full_min 0.659
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.987(2)
2 0.013(2)

