# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_20220202_5_auto_2
_database_code_depnum_ccdc_archive 'CCDC 2182063'
loop_
_audit_author_name
_audit_author_address
'Tomohiro Agou'
;Ibaraki University
Japan
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2022-08-26 downloaded from the CCDC.
;
_audit_creation_date             2022-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Sb, C41 H38 B F10 N3 O, C H2 Cl2'
_chemical_formula_sum            'C42 H40 B Cl8 F10 N3 O Sb'
_chemical_formula_weight         1208.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.0513(7)
_cell_length_b                   11.8757(3)
_cell_length_c                   23.2991(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.431(3)
_cell_angle_gamma                90
_cell_volume                     5526.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17014
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      29.415
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.725
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.91904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            44316
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.850
_diffrn_ambient_temperature      173.15
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9694
_reflns_number_total             12659
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         12659
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+8.5845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0956
_refine_special_details          
'Olex2 Solvent Mask command was used to remove electron densities attributable to a highly disordered CH2Cl2 molecule in the unit cell.'
_olex2_refinement_description    
;
1. 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
2.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C15(H15),
 C19(H19), C21(H21), C23(H23)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C41(H41A,H41B,H41C)
;
_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 0.38020(2) 0.75341(2) 0.32225(2) 0.03391(6) Uani 1 1 d . . . . .
Cl1 Cl 0.27286(4) 0.83016(7) 0.27657(4) 0.04465(18) Uani 1 1 d . . . . .
Cl2 Cl 0.41798(4) 0.82544(8) 0.24341(3) 0.0484(2) Uani 1 1 d . . . . .
Cl3 Cl 0.34468(4) 0.58595(7) 0.26633(4) 0.0493(2) Uani 1 1 d . . . . .
Cl4 Cl 0.48618(5) 0.67134(9) 0.36609(5) 0.0682(3) Uani 1 1 d . . . . .
Cl5 Cl 0.41697(6) 0.92247(8) 0.37578(4) 0.0679(3) Uani 1 1 d . . . . .
Cl6 Cl 0.34472(6) 0.68107(9) 0.40037(4) 0.0708(3) Uani 1 1 d . . . . .
F1 F 0.14933(8) 0.60797(13) 0.11311(8) 0.0373(4) Uani 1 1 d . . . . .
F2 F 0.24011(8) 0.31451(16) 0.02954(8) 0.0458(4) Uani 1 1 d . . . . .
O1 O 0.23782(8) 0.27484(15) 0.15754(9) 0.0313(4) Uani 1 1 d . . . . .
N1 N 0.27830(10) 0.44260(17) 0.13150(9) 0.0245(4) Uani 1 1 d . . . . .
F3 F 0.05965(8) 0.41524(15) 0.09846(8) 0.0435(4) Uani 1 1 d . . . . .
F4 F 0.22327(11) 0.32890(18) 0.26428(8) 0.0603(5) Uani 1 1 d . . . . .
F5 F -0.02419(8) 0.38187(16) -0.01128(9) 0.0532(5) Uani 1 1 d . . . . .
N2 N 0.36241(10) 0.68521(17) 0.09549(9) 0.0251(4) Uani 1 1 d . . . . .
N3 N 0.30662(10) 0.27959(18) 0.17844(10) 0.0283(5) Uani 1 1 d . . . . .
C1 C 0.32991(12) 0.3735(2) 0.16060(12) 0.0264(5) Uani 1 1 d . . . . .
C2 C 0.28823(12) 0.5406(2) 0.10843(11) 0.0251(5) Uani 1 1 d . . . . .
H2 H 0.2508 0.5847 0.0864 0.030 Uiso 1 1 calc R U . . .
F6 F 0.02108(11) 0.3207(2) -0.10343(9) 0.0708(6) Uani 1 1 d . . . . .
C3 C 0.35312(12) 0.5803(2) 0.11608(11) 0.0252(5) Uani 1 1 d . . . . .
C4 C 0.21637(13) 0.8518(2) 0.10264(13) 0.0304(6) Uani 1 1 d . . . . .
H4 H 0.1909 0.8629 0.1293 0.036 Uiso 1 1 calc R U . . .
C5 C 0.30962(12) 0.7658(2) 0.08188(11) 0.0249(5) Uani 1 1 d . . . . .
C6 C 0.45461(14) 0.8140(2) 0.10278(13) 0.0316(6) Uani 1 1 d . . . . .
H6 H 0.4369 0.8649 0.1253 0.038 Uiso 1 1 calc R U . . .
C7 C 0.40719(13) 0.5080(2) 0.14585(12) 0.0296(6) Uani 1 1 d . . . . .
H7 H 0.4517 0.5313 0.1507 0.036 Uiso 1 1 calc R U . . .
F7 F 0.15469(11) 0.2883(2) -0.08200(9) 0.0669(6) Uani 1 1 d . . . . .
C8 C 0.29415(14) 0.8256(2) 0.02801(13) 0.0352(6) Uani 1 1 d . . . . .
H8 H 0.3220 0.8195 0.0030 0.042 Uiso 1 1 calc R U . . .
C9 C 0.33962(14) 0.1691(2) 0.20139(14) 0.0357(7) Uani 1 1 d . . . . .
C10 C 0.39650(13) 0.4062(2) 0.16752(13) 0.0304(6) Uani 1 1 d . . . . .
H10 H 0.4330 0.3579 0.1869 0.036 Uiso 1 1 calc R U . . .
C11 C 0.42242(12) 0.7130(2) 0.08246(11) 0.0249(5) Uani 1 1 d . . . . .
C12 C 0.51269(14) 0.8399(3) 0.09006(13) 0.0350(6) Uani 1 1 d . . . . .
H12 H 0.5346 0.9092 0.1042 0.042 Uiso 1 1 calc R U . . .
C13 C 0.54012(12) 0.7675(3) 0.05716(12) 0.0317(6) Uani 1 1 d . . . . .
C14 C 0.16029(13) 0.5684(2) 0.16985(13) 0.0332(6) Uani 1 1 d . . . . .
C15 C 0.50583(14) 0.6679(3) 0.03646(13) 0.0351(6) Uani 1 1 d . . . . .
H15 H 0.5229 0.6174 0.0133 0.042 Uiso 1 1 calc R U . . .
F8 F 0.19136(13) 0.4625(2) 0.34202(9) 0.0809(7) Uani 1 1 d . . . . .
C16 C 0.15516(12) 0.3719(2) 0.06902(12) 0.0274(5) Uani 1 1 d . . . . .
C17 C 0.04161(14) 0.3677(2) -0.00149(14) 0.0376(7) Uani 1 1 d . . . . .
C18 C 0.19667(13) 0.9052(2) 0.04654(13) 0.0316(6) Uani 1 1 d . . . . .
F9 F 0.11745(9) 0.74019(16) 0.19248(10) 0.0566(5) Uani 1 1 d . . . . .
C19 C 0.44773(14) 0.6402(2) 0.04851(13) 0.0327(6) Uani 1 1 d . . . . .
H19 H 0.4252 0.5717 0.0337 0.039 Uiso 1 1 calc R U . . .
C20 C 0.08655(13) 0.3846(2) 0.05568(13) 0.0310(6) Uani 1 1 d . . . . .
C21 C 0.27202(13) 0.7831(2) 0.12039(12) 0.0265(5) Uani 1 1 d . . . . .
H21 H 0.2846 0.7478 0.1589 0.032 Uiso 1 1 calc R U . . .
C22 C 0.13032(14) 0.9686(2) 0.02584(15) 0.0410(7) Uani 1 1 d . . . . .
C23 C 0.23833(14) 0.8939(3) 0.01083(14) 0.0384(7) Uani 1 1 d . . . . .
H23 H 0.2280 0.9341 -0.0262 0.046 Uiso 1 1 calc R U . . .
B1 B 0.20972(14) 0.3887(3) 0.13478(14) 0.0276(6) Uani 1 1 d . . . . .
C24 C 0.19682(15) 0.4296(3) 0.24352(14) 0.0415(7) Uani 1 1 d . . . . .
C25 C 0.06407(16) 0.3368(3) -0.04790(14) 0.0456(8) Uani 1 1 d . . . . .
C26 C 0.17466(13) 0.3371(2) 0.02056(13) 0.0334(6) Uani 1 1 d . . . . .
C27 C 0.18742(12) 0.4613(2) 0.18412(12) 0.0309(6) Uani 1 1 d . . . . .
F10 F 0.13867(12) 0.6695(2) 0.30814(10) 0.0767(7) Uani 1 1 d . . . . .
C28 C 0.18041(17) 0.4983(3) 0.28495(14) 0.0523(9) Uani 1 1 d . . . . .
C29 C 0.40688(16) 0.1898(3) 0.24973(16) 0.0498(9) Uani 1 1 d . . . . .
H29A H 0.4022 0.2505 0.2766 0.075 Uiso 1 1 calc R U . . .
H29B H 0.4401 0.2114 0.2303 0.075 Uiso 1 1 calc R U . . .
H29C H 0.4215 0.1208 0.2733 0.075 Uiso 1 1 calc R U . . .
C30 C 0.13188(17) 0.3209(3) -0.03700(14) 0.0435(7) Uani 1 1 d . . . . .
C31 C 0.12961(17) 1.0603(3) 0.07070(18) 0.0576(10) Uani 1 1 d . . . . .
H31A H 0.1327 1.0263 0.1098 0.086 Uiso 1 1 calc R U . . .
H31B H 0.0879 1.1033 0.0558 0.086 Uiso 1 1 calc R U . . .
H31C H 0.1678 1.1107 0.0756 0.086 Uiso 1 1 calc R U . . .
C32 C 0.14342(15) 0.6382(3) 0.20961(16) 0.0434(7) Uani 1 1 d . . . . .
C33 C 0.60555(15) 0.7977(3) 0.04549(14) 0.0489(9) Uani 1 1 d . . . . .
C34 C 0.29423(16) 0.1060(3) 0.22951(17) 0.0533(9) Uani 1 1 d . . . . .
H34A H 0.3142 0.0329 0.2445 0.080 Uiso 1 1 calc R U . . .
H34B H 0.2504 0.0943 0.1990 0.080 Uiso 1 1 calc R U . . .
H34C H 0.2887 0.1500 0.2632 0.080 Uiso 1 1 calc R U . . .
C35 C 0.34648(18) 0.1057(3) 0.14647(17) 0.0537(9) Uani 1 1 d . . . . .
H35A H 0.3750 0.1489 0.1285 0.081 Uiso 1 1 calc R U . . .
H35B H 0.3021 0.0959 0.1165 0.081 Uiso 1 1 calc R U . . .
H35C H 0.3667 0.0318 0.1592 0.081 Uiso 1 1 calc R U . . .
C36 C 0.07464(16) 0.8826(3) 0.0220(2) 0.0654(12) Uani 1 1 d . . . . .
H36A H 0.0746 0.8251 -0.0082 0.098 Uiso 1 1 calc R U . . .
H36B H 0.0312 0.9211 0.0102 0.098 Uiso 1 1 calc R U . . .
H36C H 0.0826 0.8468 0.0615 0.098 Uiso 1 1 calc R U . . .
C37 C 0.59960(19) 0.9141(3) 0.01646(17) 0.0608(11) Uani 1 1 d . . . . .
H37A H 0.5898 0.9700 0.0435 0.091 Uiso 1 1 calc R U . . .
H37B H 0.5633 0.9136 -0.0222 0.091 Uiso 1 1 calc R U . . .
H37C H 0.6418 0.9334 0.0095 0.091 Uiso 1 1 calc R U . . .
C38 C 0.66127(18) 0.7992(6) 0.10650(19) 0.108(2) Uani 1 1 d . . . . .
H38A H 0.7033 0.8231 0.1006 0.163 Uiso 1 1 calc R U . . .
H38B H 0.6668 0.7236 0.1242 0.163 Uiso 1 1 calc R U . . .
H38C H 0.6494 0.8520 0.1338 0.163 Uiso 1 1 calc R U . . .
C39 C 0.1177(2) 1.0214(4) -0.03669(19) 0.0725(12) Uani 1 1 d . . . . .
H39A H 0.1553 1.0708 -0.0360 0.109 Uiso 1 1 calc R U . . .
H39B H 0.0763 1.0654 -0.0474 0.109 Uiso 1 1 calc R U . . .
H39C H 0.1136 0.9618 -0.0667 0.109 Uiso 1 1 calc R U . . .
C40 C 0.15417(17) 0.6022(3) 0.26792(16) 0.0522(9) Uani 1 1 d . . . . .
C41 C 0.62261(18) 0.7132(4) 0.00320(19) 0.0647(11) Uani 1 1 d . . . . .
H41A H 0.5861 0.7109 -0.0353 0.097 Uiso 1 1 calc R U . . .
H41B H 0.6285 0.6383 0.0218 0.097 Uiso 1 1 calc R U . . .
H41C H 0.6641 0.7362 -0.0041 0.097 Uiso 1 1 calc R U . . .
Cl7 Cl 0.26405(6) 0.96163(11) 0.44775(6) 0.0867(4) Uani 1 1 d . . . . .
Cl8 Cl 0.13760(8) 0.87041(12) 0.44247(10) 0.1241(6) Uani 1 1 d . . . . .
C42 C 0.1994(2) 0.8738(4) 0.40813(19) 0.0707(11) Uani 1 1 d . . . . .
H42A H 0.1802 0.9012 0.3660 0.085 Uiso 1 1 calc R U . . .
H42B H 0.2169 0.7968 0.4068 0.085 Uiso 1 1 calc R U . . .


_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 Cl1 2.3556(8) . ?
Sb1 Cl2 2.3796(7) . ?
Sb1 Cl3 2.3655(8) . ?
Sb1 Cl4 2.3515(9) . ?
Sb1 Cl5 2.3612(9) . ?
Sb1 Cl6 2.3383(9) . ?
F1 C14 1.352(3) . ?
F2 C26 1.354(3) . ?
O1 N3 1.375(3) . ?
O1 B1 1.504(3) . ?
N1 C1 1.360(3) . ?
N1 C2 1.326(3) . ?
N1 B1 1.603(3) . ?
F3 C20 1.343(3) . ?
F4 C24 1.343(4) . ?
F5 C17 1.341(3) . ?
N2 C3 1.371(3) . ?
N2 C5 1.424(3) . ?
N2 C11 1.428(3) . ?
N3 C1 1.336(3) . ?
N3 C9 1.502(3) . ?
C1 C10 1.414(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.402(3) . ?
F6 C25 1.338(3) . ?
C3 C7 1.420(3) . ?
C4 H4 0.9500 . ?
C4 C18 1.393(4) . ?
C4 C21 1.379(4) . ?
C5 C8 1.388(4) . ?
C5 C21 1.387(4) . ?
C6 H6 0.9500 . ?
C6 C11 1.385(4) . ?
C6 C12 1.381(4) . ?
C7 H7 0.9500 . ?
C7 C10 1.356(4) . ?
F7 C30 1.341(4) . ?
C8 H8 0.9500 . ?
C8 C23 1.379(4) . ?
C9 C29 1.525(4) . ?
C9 C34 1.517(4) . ?
C9 C35 1.530(5) . ?
C10 H10 0.9500 . ?
C11 C19 1.387(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(4) . ?
C13 C15 1.390(4) . ?
C13 C33 1.529(4) . ?
C14 C27 1.391(4) . ?
C14 C32 1.371(4) . ?
C15 H15 0.9500 . ?
C15 C19 1.378(4) . ?
F8 C28 1.345(4) . ?
C16 C20 1.386(4) . ?
C16 B1 1.611(4) . ?
C16 C26 1.381(4) . ?
C17 C20 1.383(4) . ?
C17 C25 1.360(5) . ?
C18 C22 1.525(4) . ?
C18 C23 1.393(4) . ?
F9 C32 1.337(4) . ?
C19 H19 0.9500 . ?
C21 H21 0.9500 . ?
C22 C31 1.513(5) . ?
C22 C36 1.536(4) . ?
C22 C39 1.530(5) . ?
C23 H23 0.9500 . ?
B1 C27 1.620(4) . ?
C24 C27 1.387(4) . ?
C24 C28 1.388(5) . ?
C25 C30 1.382(5) . ?
C26 C30 1.372(4) . ?
F10 C40 1.348(4) . ?
C28 C40 1.358(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C40 1.373(5) . ?
C33 C37 1.527(5) . ?
C33 C38 1.531(5) . ?
C33 C41 1.526(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
Cl7 C42 1.732(4) . ?
Cl8 C42 1.729(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

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 Sb1 Cl2 91.09(3) . . ?
Cl1 Sb1 Cl3 89.16(3) . . ?
Cl1 Sb1 Cl5 90.98(4) . . ?
Cl3 Sb1 Cl2 90.09(3) . . ?
Cl4 Sb1 Cl1 178.14(4) . . ?
Cl4 Sb1 Cl2 88.94(3) . . ?
Cl4 Sb1 Cl3 88.97(4) . . ?
Cl4 Sb1 Cl5 90.88(4) . . ?
Cl5 Sb1 Cl2 88.18(4) . . ?
Cl5 Sb1 Cl3 178.27(4) . . ?
Cl6 Sb1 Cl1 89.83(4) . . ?
Cl6 Sb1 Cl2 179.07(4) . . ?
Cl6 Sb1 Cl3 89.81(4) . . ?
Cl6 Sb1 Cl4 90.13(4) . . ?
Cl6 Sb1 Cl5 91.91(4) . . ?
N3 O1 B1 109.92(18) . . ?
C1 N1 B1 109.0(2) . . ?
C2 N1 C1 121.9(2) . . ?
C2 N1 B1 129.0(2) . . ?
C3 N2 C5 120.1(2) . . ?
C3 N2 C11 121.2(2) . . ?
C5 N2 C11 118.5(2) . . ?
O1 N3 C9 114.02(19) . . ?
C1 N3 O1 111.90(19) . . ?
C1 N3 C9 131.7(2) . . ?
N1 C1 C10 119.9(2) . . ?
N3 C1 N1 110.2(2) . . ?
N3 C1 C10 129.9(2) . . ?
N1 C2 H2 119.5 . . ?
N1 C2 C3 121.0(2) . . ?
C3 C2 H2 119.5 . . ?
N2 C3 C2 120.1(2) . . ?
N2 C3 C7 122.7(2) . . ?
C2 C3 C7 117.2(2) . . ?
C18 C4 H4 119.2 . . ?
C21 C4 H4 119.2 . . ?
C21 C4 C18 121.6(3) . . ?
C8 C5 N2 119.3(2) . . ?
C21 C5 N2 121.4(2) . . ?
C21 C5 C8 119.4(2) . . ?
C11 C6 H6 120.3 . . ?
C12 C6 H6 120.3 . . ?
C12 C6 C11 119.4(3) . . ?
C3 C7 H7 119.3 . . ?
C10 C7 C3 121.3(2) . . ?
C10 C7 H7 119.3 . . ?
C5 C8 H8 120.1 . . ?
C23 C8 C5 119.9(3) . . ?
C23 C8 H8 120.1 . . ?
N3 C9 C29 109.8(2) . . ?
N3 C9 C34 107.6(2) . . ?
N3 C9 C35 106.7(2) . . ?
C29 C9 C35 112.7(3) . . ?
C34 C9 C29 109.0(3) . . ?
C34 C9 C35 110.9(3) . . ?
C1 C10 H10 120.7 . . ?
C7 C10 C1 118.5(2) . . ?
C7 C10 H10 120.7 . . ?
C6 C11 N2 119.8(2) . . ?
C6 C11 C19 120.0(2) . . ?
C19 C11 N2 120.2(2) . . ?
C6 C12 H12 119.0 . . ?
C6 C12 C13 122.0(3) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C33 120.5(3) . . ?
C15 C13 C12 117.1(2) . . ?
C15 C13 C33 122.4(3) . . ?
F1 C14 C27 118.8(2) . . ?
F1 C14 C32 116.7(3) . . ?
C32 C14 C27 124.5(3) . . ?
C13 C15 H15 119.0 . . ?
C19 C15 C13 121.9(3) . . ?
C19 C15 H15 119.0 . . ?
C20 C16 B1 125.4(2) . . ?
C26 C16 C20 114.0(2) . . ?
C26 C16 B1 120.5(2) . . ?
F5 C17 C20 120.0(3) . . ?
F5 C17 C25 119.9(3) . . ?
C25 C17 C20 120.1(3) . . ?
C4 C18 C22 119.5(3) . . ?
C4 C18 C23 117.4(2) . . ?
C23 C18 C22 123.1(3) . . ?
C11 C19 H19 120.2 . . ?
C15 C19 C11 119.6(3) . . ?
C15 C19 H19 120.2 . . ?
F3 C20 C16 121.1(2) . . ?
F3 C20 C17 115.7(2) . . ?
C17 C20 C16 123.2(3) . . ?
C4 C21 C5 119.9(2) . . ?
C4 C21 H21 120.1 . . ?
C5 C21 H21 120.1 . . ?
C18 C22 C36 107.2(2) . . ?
C18 C22 C39 111.6(3) . . ?
C31 C22 C18 110.2(2) . . ?
C31 C22 C36 110.2(3) . . ?
C31 C22 C39 109.0(3) . . ?
C39 C22 C36 108.5(3) . . ?
C8 C23 C18 121.5(3) . . ?
C8 C23 H23 119.2 . . ?
C18 C23 H23 119.2 . . ?
O1 B1 N1 96.66(19) . . ?
O1 B1 C16 107.9(2) . . ?
O1 B1 C27 113.5(2) . . ?
N1 B1 C16 112.7(2) . . ?
N1 B1 C27 106.8(2) . . ?
C16 B1 C27 117.5(2) . . ?
F4 C24 C27 120.9(3) . . ?
F4 C24 C28 116.0(3) . . ?
C27 C24 C28 123.1(3) . . ?
F6 C25 C17 120.6(3) . . ?
F6 C25 C30 120.1(3) . . ?
C17 C25 C30 119.3(3) . . ?
F2 C26 C16 119.0(2) . . ?
F2 C26 C30 116.4(3) . . ?
C30 C26 C16 124.6(3) . . ?
C14 C27 B1 120.4(2) . . ?
C24 C27 C14 113.9(3) . . ?
C24 C27 B1 125.6(3) . . ?
F8 C28 C24 120.0(3) . . ?
F8 C28 C40 120.2(3) . . ?
C40 C28 C24 119.9(3) . . ?
C9 C29 H29A 109.5 . . ?
C9 C29 H29B 109.5 . . ?
C9 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F7 C30 C25 120.0(3) . . ?
F7 C30 C26 121.2(3) . . ?
C26 C30 C25 118.7(3) . . ?
C22 C31 H31A 109.5 . . ?
C22 C31 H31B 109.5 . . ?
C22 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C32 C40 118.9(3) . . ?
F9 C32 C14 121.0(3) . . ?
F9 C32 C40 120.1(3) . . ?
C13 C33 C38 107.9(3) . . ?
C37 C33 C13 109.8(3) . . ?
C37 C33 C38 109.4(4) . . ?
C41 C33 C13 111.7(3) . . ?
C41 C33 C37 108.2(3) . . ?
C41 C33 C38 109.9(4) . . ?
C9 C34 H34A 109.5 . . ?
C9 C34 H34B 109.5 . . ?
C9 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 C35 H35A 109.5 . . ?
C9 C35 H35B 109.5 . . ?
C9 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C22 C36 H36A 109.5 . . ?
C22 C36 H36B 109.5 . . ?
C22 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C22 C39 H39A 109.5 . . ?
C22 C39 H39B 109.5 . . ?
C22 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
F10 C40 C28 120.1(3) . . ?
F10 C40 C32 120.1(3) . . ?
C28 C40 C32 119.8(3) . . ?
C33 C41 H41A 109.5 . . ?
C33 C41 H41B 109.5 . . ?
C33 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Cl7 C42 H42A 109.6 . . ?
Cl7 C42 H42B 109.6 . . ?
Cl8 C42 Cl7 110.3(2) . . ?
Cl8 C42 H42A 109.6 . . ?
Cl8 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?

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
F1 C14 C27 B1 3.8(4) . . . . ?
F1 C14 C27 C24 179.7(2) . . . . ?
F1 C14 C32 F9 0.0(4) . . . . ?
F1 C14 C32 C40 -179.4(3) . . . . ?
F2 C26 C30 F7 -2.3(4) . . . . ?
F2 C26 C30 C25 176.6(3) . . . . ?
O1 N3 C1 N1 5.8(3) . . . . ?
O1 N3 C1 C10 -173.8(3) . . . . ?
O1 N3 C9 C29 -151.9(2) . . . . ?
O1 N3 C9 C34 -33.4(3) . . . . ?
O1 N3 C9 C35 85.7(3) . . . . ?
O1 B1 C27 C14 -179.8(2) . . . . ?
O1 B1 C27 C24 4.8(4) . . . . ?
N1 C1 C10 C7 1.5(4) . . . . ?
N1 C2 C3 N2 -175.5(2) . . . . ?
N1 C2 C3 C7 4.1(4) . . . . ?
N1 B1 C27 C14 74.9(3) . . . . ?
N1 B1 C27 C24 -100.5(3) . . . . ?
F4 C24 C27 C14 -179.3(3) . . . . ?
F4 C24 C27 B1 -3.6(4) . . . . ?
F4 C24 C28 F8 0.1(5) . . . . ?
F4 C24 C28 C40 179.2(3) . . . . ?
F5 C17 C20 F3 -0.1(4) . . . . ?
F5 C17 C20 C16 -179.7(2) . . . . ?
F5 C17 C25 F6 0.1(5) . . . . ?
F5 C17 C25 C30 -179.1(3) . . . . ?
N2 C3 C7 C10 177.7(3) . . . . ?
N2 C5 C8 C23 172.3(3) . . . . ?
N2 C5 C21 C4 -172.3(2) . . . . ?
N2 C11 C19 C15 -179.8(2) . . . . ?
N3 O1 B1 N1 14.9(2) . . . . ?
N3 O1 B1 C16 131.4(2) . . . . ?
N3 O1 B1 C27 -96.7(2) . . . . ?
N3 C1 C10 C7 -179.1(3) . . . . ?
C1 N1 C2 C3 -3.6(4) . . . . ?
C1 N1 B1 O1 -11.7(3) . . . . ?
C1 N1 B1 C16 -124.3(2) . . . . ?
C1 N1 B1 C27 105.3(2) . . . . ?
C1 N3 C9 C29 47.2(4) . . . . ?
C1 N3 C9 C34 165.7(3) . . . . ?
C1 N3 C9 C35 -75.2(4) . . . . ?
C2 N1 C1 N3 -178.8(2) . . . . ?
C2 N1 C1 C10 0.8(4) . . . . ?
C2 N1 B1 O1 172.1(2) . . . . ?
C2 N1 B1 C16 59.5(3) . . . . ?
C2 N1 B1 C27 -70.9(3) . . . . ?
C2 C3 C7 C10 -1.9(4) . . . . ?
F6 C25 C30 F7 -0.5(5) . . . . ?
F6 C25 C30 C26 -179.4(3) . . . . ?
C3 N2 C5 C8 -133.3(3) . . . . ?
C3 N2 C5 C21 44.6(3) . . . . ?
C3 N2 C11 C6 -134.3(3) . . . . ?
C3 N2 C11 C19 47.0(3) . . . . ?
C3 C7 C10 C1 -0.8(4) . . . . ?
C4 C18 C22 C31 58.6(4) . . . . ?
C4 C18 C22 C36 -61.3(4) . . . . ?
C4 C18 C22 C39 179.9(3) . . . . ?
C4 C18 C23 C8 4.9(4) . . . . ?
C5 N2 C3 C2 17.4(4) . . . . ?
C5 N2 C3 C7 -162.2(2) . . . . ?
C5 N2 C11 C6 50.9(3) . . . . ?
C5 N2 C11 C19 -127.8(3) . . . . ?
C5 C8 C23 C18 0.3(5) . . . . ?
C6 C11 C19 C15 1.5(4) . . . . ?
C6 C12 C13 C15 1.1(4) . . . . ?
C6 C12 C13 C33 -178.3(3) . . . . ?
C8 C5 C21 C4 5.6(4) . . . . ?
C9 N3 C1 N1 167.0(3) . . . . ?
C9 N3 C1 C10 -12.6(5) . . . . ?
C11 N2 C3 C2 -157.3(2) . . . . ?
C11 N2 C3 C7 23.1(4) . . . . ?
C11 N2 C5 C8 41.6(3) . . . . ?
C11 N2 C5 C21 -140.5(2) . . . . ?
C11 C6 C12 C13 0.1(4) . . . . ?
C12 C6 C11 N2 179.8(2) . . . . ?
C12 C6 C11 C19 -1.5(4) . . . . ?
C12 C13 C15 C19 -1.0(4) . . . . ?
C12 C13 C33 C37 -54.0(4) . . . . ?
C12 C13 C33 C38 65.2(5) . . . . ?
C12 C13 C33 C41 -174.0(3) . . . . ?
C13 C15 C19 C11 -0.3(4) . . . . ?
C14 C32 C40 F10 179.3(3) . . . . ?
C14 C32 C40 C28 -0.7(5) . . . . ?
C15 C13 C33 C37 126.7(3) . . . . ?
C15 C13 C33 C38 -114.2(4) . . . . ?
C15 C13 C33 C41 6.6(4) . . . . ?
F8 C28 C40 F10 -0.4(5) . . . . ?
F8 C28 C40 C32 179.7(3) . . . . ?
C16 B1 C27 C14 -52.8(3) . . . . ?
C16 B1 C27 C24 131.8(3) . . . . ?
C16 C26 C30 F7 179.1(3) . . . . ?
C16 C26 C30 C25 -2.0(5) . . . . ?
C17 C25 C30 F7 178.7(3) . . . . ?
C17 C25 C30 C26 -0.2(5) . . . . ?
C18 C4 C21 C5 -0.2(4) . . . . ?
F9 C32 C40 F10 -0.1(5) . . . . ?
F9 C32 C40 C28 179.8(3) . . . . ?
C20 C16 B1 O1 109.9(3) . . . . ?
C20 C16 B1 N1 -144.6(3) . . . . ?
C20 C16 B1 C27 -19.8(4) . . . . ?
C20 C16 C26 F2 -175.5(2) . . . . ?
C20 C16 C26 C30 3.1(4) . . . . ?
C20 C17 C25 F6 -179.7(3) . . . . ?
C20 C17 C25 C30 1.1(5) . . . . ?
C21 C4 C18 C22 172.6(2) . . . . ?
C21 C4 C18 C23 -5.0(4) . . . . ?
C21 C5 C8 C23 -5.7(4) . . . . ?
C22 C18 C23 C8 -172.6(3) . . . . ?
C23 C18 C22 C31 -123.9(3) . . . . ?
C23 C18 C22 C36 116.1(3) . . . . ?
C23 C18 C22 C39 -2.6(4) . . . . ?
B1 O1 N3 C1 -14.4(3) . . . . ?
B1 O1 N3 C9 -179.1(2) . . . . ?
B1 N1 C1 N3 4.6(3) . . . . ?
B1 N1 C1 C10 -175.8(2) . . . . ?
B1 N1 C2 C3 172.2(2) . . . . ?
B1 C16 C20 F3 1.3(4) . . . . ?
B1 C16 C20 C17 -179.1(3) . . . . ?
B1 C16 C26 F2 1.7(4) . . . . ?
B1 C16 C26 C30 -179.8(3) . . . . ?
C24 C28 C40 F10 -179.5(3) . . . . ?
C24 C28 C40 C32 0.6(5) . . . . ?
C25 C17 C20 F3 179.7(3) . . . . ?
C25 C17 C20 C16 0.2(4) . . . . ?
C26 C16 C20 F3 178.3(2) . . . . ?
C26 C16 C20 C17 -2.1(4) . . . . ?
C26 C16 B1 O1 -66.9(3) . . . . ?
C26 C16 B1 N1 38.6(3) . . . . ?
C26 C16 B1 C27 163.4(2) . . . . ?
C27 C14 C32 F9 -179.9(3) . . . . ?
C27 C14 C32 C40 0.6(4) . . . . ?
C27 C24 C28 F8 -179.5(3) . . . . ?
C27 C24 C28 C40 -0.4(5) . . . . ?
C28 C24 C27 C14 0.2(4) . . . . ?
C28 C24 C27 B1 175.9(3) . . . . ?
C32 C14 C27 B1 -176.3(3) . . . . ?
C32 C14 C27 C24 -0.4(4) . . . . ?
C33 C13 C15 C19 178.4(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 198 electrons were 
found in a volume of 860Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[CH2Cl2] per Asymmetric Unit 
which account for 168 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.605 0.250 416.1 98.8 '2 dichloromethane'
2 0.000 -0.765 0.750 416.1 98.7 '2 dichloromethane'
3 0.483 0.031 0.789 7.3 0.0 ?
4 0.483 0.469 0.289 7.3 0.0 ?
5 0.517 0.531 0.711 7.3 0.0 ?
6 0.517 0.969 0.211 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Neutral_(tBuPh)2N_C6F5_2
_database_code_depnum_ccdc_archive 'CCDC 2182062'
loop_
_audit_author_name
_audit_author_address
'Tomohiro Agou' 'Ibaraki University'
_audit_update_record             
;
2022-08-24 deposited with the CCDC.	2022-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H38 B F10 N3 O'
_chemical_formula_sum            'C41 H38 B F10 N3 O'
_chemical_formula_weight         789.55

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8688(5)
_cell_length_b                   10.8972(6)
_cell_length_c                   18.0044(9)
_cell_angle_alpha                95.144(2)
_cell_angle_beta                 100.083(2)
_cell_angle_gamma                96.151(2)
_cell_volume                     1883.69(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    21463
_cell_measurement_theta_min      1.989
_cell_measurement_theta_max      27.497

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.118
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
SADABS 2016/2: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,  
J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39509
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.891
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8650
_reflns_number_gt                6772
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0683P)²+1.1734P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8650
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1594
_refine_ls_wR_factor_gt          0.1436
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
B1 B 0.4219(2) 0.68581(19) 0.81492(12) 0.0226(4) Uani 1 1 d . . . . .
O1 O 0.48228(12) 0.81537(11) 0.84170(8) 0.0252(3) Uani 1 1 d . . . . .
N1 N 0.62842(15) 0.81731(14) 0.86817(8) 0.0217(3) Uani 1 1 d . . . . .
C1 C 0.66860(18) 0.71571(16) 0.83229(9) 0.0206(3) Uani 1 1 d . . . . .
N2 N 0.55873(15) 0.63124(13) 0.80240(8) 0.0211(3) Uani 1 1 d . . . . .
C2 C 0.57082(19) 0.52201(16) 0.76384(10) 0.0235(4) Uani 1 1 d . . . . .
H1 H 0.490216 0.464262 0.745245 0.028 Uiso 1 1 calc R U . . .
C3 C 0.69708(18) 0.49277(16) 0.75099(10) 0.0226(4) Uani 1 1 d . . . . .
C4 C 0.81432(18) 0.57951(17) 0.78294(10) 0.0243(4) Uani 1 1 d . . . . .
H2 H 0.903569 0.561970 0.775557 0.029 Uiso 1 1 calc R U . . .
C5 C 0.80228(18) 0.68815(17) 0.82425(10) 0.0236(4) Uani 1 1 d . . . . .
H3 H 0.882345 0.744017 0.847109 0.028 Uiso 1 1 calc R U . . .
C6 C 0.34849(18) 0.62548(17) 0.88003(10) 0.0240(4) Uani 1 1 d . . . . .
C7 C 0.3721(2) 0.51764(18) 0.91278(11) 0.0286(4) Uani 1 1 d . . . . .
C8 C 0.3031(2) 0.47395(18) 0.96759(11) 0.0313(4) Uani 1 1 d . . . . .
C9 C 0.2062(2) 0.53994(19) 0.99279(11) 0.0324(4) Uani 1 1 d . . . . .
C10 C 0.1782(2) 0.64858(19) 0.96276(11) 0.0305(4) Uani 1 1 d . . . . .
C11 C 0.2483(2) 0.68781(17) 0.90770(11) 0.0277(4) Uani 1 1 d . . . . .
F1 F 0.46625(13) 0.44718(11) 0.89087(7) 0.0374(3) Uani 1 1 d . . . . .
F2 F 0.33163(15) 0.36858(12) 0.99722(7) 0.0432(3) Uani 1 1 d . . . . .
F3 F 0.13952(15) 0.49966(12) 1.04657(7) 0.0438(3) Uani 1 1 d . . . . .
F4 F 0.08293(14) 0.71430(12) 0.98708(8) 0.0414(3) Uani 1 1 d . . . . .
F5 F 0.21180(12) 0.79149(11) 0.87782(7) 0.0353(3) Uani 1 1 d . . . . .
C12 C 0.31830(18) 0.67370(17) 0.73246(10) 0.0232(4) Uani 1 1 d . . . . .
C13 C 0.1917(2) 0.59822(18) 0.71118(11) 0.0278(4) Uani 1 1 d . . . . .
C14 C 0.1102(2) 0.58642(19) 0.63978(12) 0.0340(4) Uani 1 1 d . . . . .
C15 C 0.1555(2) 0.6505(2) 0.58420(12) 0.0353(5) Uani 1 1 d . . . . .
C16 C 0.2796(2) 0.7268(2) 0.60167(12) 0.0352(5) Uani 1 1 d . . . . .
C17 C 0.3575(2) 0.73502(19) 0.67374(12) 0.0314(4) Uani 1 1 d . . . . .
F6 F 0.14039(12) 0.52979(12) 0.76127(7) 0.0389(3) Uani 1 1 d . . . . .
F7 F -0.01188(14) 0.51358(14) 0.62433(8) 0.0497(4) Uani 1 1 d . . . . .
F8 F 0.07935(16) 0.63948(14) 0.51428(7) 0.0525(4) Uani 1 1 d . . . . .
F9 F 0.32353(16) 0.79029(15) 0.54827(8) 0.0562(4) Uani 1 1 d . . . . .
F10 F 0.48134(14) 0.80591(15) 0.68550(8) 0.0517(4) Uani 1 1 d . . . . .
C18 C 0.59816(19) 0.33183(17) 0.64631(10) 0.0238(4) Uani 1 1 d . . . . .
C19 C 0.5310(2) 0.40827(18) 0.59777(11) 0.0302(4) Uani 1 1 d . . . . .
H4 H 0.559746 0.495225 0.604790 0.036 Uiso 1 1 calc R U . . .
C20 C 0.4228(2) 0.35860(18) 0.53937(11) 0.0305(4) Uani 1 1 d . . . . .
H5 H 0.378083 0.412706 0.507357 0.037 Uiso 1 1 calc R U . . .
C21 C 0.37773(19) 0.23158(18) 0.52623(10) 0.0266(4) Uani 1 1 d . . . . .
C22 C 0.4468(2) 0.15710(18) 0.57578(11) 0.0281(4) Uani 1 1 d . . . . .
H6 H 0.419171 0.069977 0.568583 0.034 Uiso 1 1 calc R U . . .
C23 C 0.5538(2) 0.20559(17) 0.63490(11) 0.0266(4) Uani 1 1 d . . . . .
H7 H 0.597021 0.151951 0.667845 0.032 Uiso 1 1 calc R U . . .
C24 C 0.2574(2) 0.17458(19) 0.46286(11) 0.0313(4) Uani 1 1 d . . . . .
C25 C 0.1312(2) 0.1372(3) 0.49899(14) 0.0471(6) Uani 1 1 d . . . . .
H8 H 0.052232 0.102070 0.459081 0.071 Uiso 1 1 calc R U . . .
H9 H 0.107264 0.210575 0.527058 0.071 Uiso 1 1 calc R U . . .
H10 H 0.153558 0.075082 0.533846 0.071 Uiso 1 1 calc R U . . .
C26 C 0.2191(2) 0.2646(2) 0.40480(13) 0.0406(5) Uani 1 1 d . . . . .
H11 H 0.143735 0.223502 0.364538 0.061 Uiso 1 1 calc R U . . .
H12 H 0.300148 0.290455 0.382745 0.061 Uiso 1 1 calc R U . . .
H13 H 0.188683 0.337640 0.429785 0.061 Uiso 1 1 calc R U . . .
C27 C 0.2948(2) 0.0585(2) 0.42047(12) 0.0382(5) Uani 1 1 d . . . . .
H14 H 0.217965 0.025101 0.378930 0.057 Uiso 1 1 calc R U . . .
H15 H 0.311860 -0.004214 0.455605 0.057 Uiso 1 1 calc R U . . .
H16 H 0.378542 0.080317 0.399745 0.057 Uiso 1 1 calc R U . . .
N3 N 0.70923(16) 0.38349(14) 0.70653(9) 0.0254(3) Uani 1 1 d . . . . .
C28 C 0.82473(18) 0.31702(16) 0.72622(10) 0.0228(4) Uani 1 1 d . . . . .
C29 C 0.88393(19) 0.31107(16) 0.80143(10) 0.0249(4) Uani 1 1 d . . . . .
H17 H 0.846645 0.351090 0.840959 0.030 Uiso 1 1 calc R U . . .
C30 C 0.99747(19) 0.24685(17) 0.81920(10) 0.0255(4) Uani 1 1 d . . . . .
H18 H 1.037917 0.245536 0.870994 0.031 Uiso 1 1 calc R U . . .
C31 C 1.05354(18) 0.18452(17) 0.76344(11) 0.0248(4) Uani 1 1 d . . . . .
C32 C 0.99289(19) 0.19231(18) 0.68810(11) 0.0274(4) Uani 1 1 d . . . . .
H19 H 1.029625 0.151560 0.648602 0.033 Uiso 1 1 calc R U . . .
C33 C 0.88095(19) 0.25745(17) 0.66904(10) 0.0255(4) Uani 1 1 d . . . . .
H20 H 0.842644 0.261522 0.617235 0.031 Uiso 1 1 calc R U . . .
C34 C 1.1777(2) 0.1112(2) 0.78074(12) 0.0348(5) Uani 1 1 d . . . . .
C35 C 1.2166(2) 0.0972(2) 0.86519(12) 0.0369(5) Uani 1 1 d . . . . .
H21 H 1.292450 0.045930 0.873319 0.055 Uiso 1 1 calc R U . . .
H22 H 1.135839 0.057339 0.882667 0.055 Uiso 1 1 calc R U . . .
H23 H 1.246302 0.179333 0.893782 0.055 Uiso 1 1 calc R U . . .
C36 C 1.1402(3) -0.0203(3) 0.73827(15) 0.0610(8) Uani 1 1 d . . . . .
H24 H 1.217510 -0.068670 0.751222 0.092 Uiso 1 1 calc R U . . .
H25 H 1.122173 -0.014956 0.683444 0.092 Uiso 1 1 calc R U . . .
H26 H 1.057103 -0.060910 0.753089 0.092 Uiso 1 1 calc R U . . .
C37 C 1.3021(3) 0.1795(4) 0.75526(19) 0.0689(9) Uani 1 1 d . . . . .
H27 H 1.380665 0.131359 0.763473 0.103 Uiso 1 1 calc R U . . .
H28 H 1.327532 0.261374 0.784737 0.103 Uiso 1 1 calc R U . . .
H29 H 1.277756 0.189754 0.701202 0.103 Uiso 1 1 calc R U . . .
C38 C 0.70034(19) 0.94630(17) 0.87765(11) 0.0270(4) Uani 1 1 d . . . . .
C39 C 0.6209(2) 1.0258(2) 0.92412(17) 0.0488(6) Uani 1 1 d . . . . .
H30 H 0.666479 1.111593 0.932672 0.073 Uiso 1 1 calc R U . . .
H31 H 0.619450 0.993419 0.973076 0.073 Uiso 1 1 calc R U . . .
H32 H 0.525636 1.023535 0.896587 0.073 Uiso 1 1 calc R U . . .
C40 C 0.7034(3) 0.9912(2) 0.80012(14) 0.0494(6) Uani 1 1 d . . . . .
H33 H 0.755843 1.074316 0.806678 0.074 Uiso 1 1 calc R U . . .
H34 H 0.608318 0.994497 0.773805 0.074 Uiso 1 1 calc R U . . .
H35 H 0.747957 0.933818 0.770017 0.074 Uiso 1 1 calc R U . . .
C41 C 0.8474(2) 0.94979(19) 0.92318(13) 0.0341(5) Uani 1 1 d . . . . .
H36 H 0.881961 1.034852 0.946114 0.051 Uiso 1 1 calc R U . . .
H37 H 0.908417 0.922062 0.889327 0.051 Uiso 1 1 calc R U . . .
H38 H 0.845819 0.894700 0.963242 0.051 Uiso 1 1 calc R U . . .


_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
B1 O1 1.476(2) . ?
B1 N2 1.576(2) . ?
B1 C6 1.632(3) . ?
B1 C12 1.634(3) . ?
O1 N1 1.4348(18) . ?
N1 C1 1.362(2) . ?
N1 C38 1.486(2) . ?
C1 N2 1.344(2) . ?
C1 C5 1.413(2) . ?
N2 C2 1.351(2) . ?
C2 C3 1.371(2) . ?
C2 H1 0.9500 . ?
C3 N3 1.402(2) . ?
C3 C4 1.414(3) . ?
C4 C5 1.368(3) . ?
C4 H2 0.9500 . ?
C5 H3 0.9500 . ?
C6 C7 1.385(3) . ?
C6 C11 1.394(3) . ?
C7 F1 1.355(2) . ?
C7 C8 1.383(3) . ?
C8 F2 1.345(2) . ?
C8 C9 1.371(3) . ?
C9 F3 1.342(2) . ?
C9 C10 1.379(3) . ?
C10 F4 1.350(2) . ?
C10 C11 1.377(3) . ?
C11 F5 1.350(2) . ?
C12 C17 1.389(3) . ?
C12 C13 1.393(3) . ?
C13 F6 1.351(2) . ?
C13 C14 1.379(3) . ?
C14 F7 1.340(2) . ?
C14 C15 1.380(3) . ?
C15 F8 1.336(2) . ?
C15 C16 1.375(3) . ?
C16 F9 1.339(2) . ?
C16 C17 1.378(3) . ?
C17 F10 1.346(2) . ?
C18 C23 1.384(3) . ?
C18 C19 1.394(3) . ?
C18 N3 1.427(2) . ?
C19 C20 1.386(3) . ?
C19 H4 0.9500 . ?
C20 C21 1.394(3) . ?
C20 H5 0.9500 . ?
C21 C22 1.398(3) . ?
C21 C24 1.529(3) . ?
C22 C23 1.383(3) . ?
C22 H6 0.9500 . ?
C23 H7 0.9500 . ?
C24 C26 1.524(3) . ?
C24 C27 1.531(3) . ?
C24 C25 1.537(3) . ?
C25 H8 0.9800 . ?
C25 H9 0.9800 . ?
C25 H10 0.9800 . ?
C26 H11 0.9800 . ?
C26 H12 0.9800 . ?
C26 H13 0.9800 . ?
C27 H14 0.9800 . ?
C27 H15 0.9800 . ?
C27 H16 0.9800 . ?
N3 C28 1.425(2) . ?
C28 C29 1.388(3) . ?
C28 C33 1.395(2) . ?
C29 C30 1.389(3) . ?
C29 H17 0.9500 . ?
C30 C31 1.389(3) . ?
C30 H18 0.9500 . ?
C31 C32 1.397(3) . ?
C31 C34 1.536(3) . ?
C32 C33 1.386(3) . ?
C32 H19 0.9500 . ?
C33 H20 0.9500 . ?
C34 C35 1.527(3) . ?
C34 C37 1.527(3) . ?
C34 C36 1.538(4) . ?
C35 H21 0.9800 . ?
C35 H22 0.9800 . ?
C35 H23 0.9800 . ?
C36 H24 0.9800 . ?
C36 H25 0.9800 . ?
C36 H26 0.9800 . ?
C37 H27 0.9800 . ?
C37 H28 0.9800 . ?
C37 H29 0.9800 . ?
C38 C39 1.520(3) . ?
C38 C40 1.524(3) . ?
C38 C41 1.531(3) . ?
C39 H30 0.9800 . ?
C39 H31 0.9800 . ?
C39 H32 0.9800 . ?
C40 H33 0.9800 . ?
C40 H34 0.9800 . ?
C40 H35 0.9800 . ?
C41 H36 0.9800 . ?
C41 H37 0.9800 . ?
C41 H38 0.9800 . ?

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 B1 N2 98.56(13) . . ?
O1 B1 C6 110.01(15) . . ?
N2 B1 C6 114.32(15) . . ?
O1 B1 C12 112.25(15) . . ?
N2 B1 C12 107.74(14) . . ?
C6 B1 C12 113.11(15) . . ?
N1 O1 B1 108.35(12) . . ?
C1 N1 O1 107.55(13) . . ?
C1 N1 C38 126.12(15) . . ?
O1 N1 C38 110.68(13) . . ?
N2 C1 N1 110.97(15) . . ?
N2 C1 C5 118.66(16) . . ?
N1 C1 C5 130.35(16) . . ?
C1 N2 C2 122.61(15) . . ?
C1 N2 B1 109.14(14) . . ?
C2 N2 B1 128.10(15) . . ?
N2 C2 C3 121.34(16) . . ?
N2 C2 H1 119.3 . . ?
C3 C2 H1 119.3 . . ?
C2 C3 N3 121.65(16) . . ?
C2 C3 C4 116.94(16) . . ?
N3 C3 C4 121.39(16) . . ?
C5 C4 C3 121.54(16) . . ?
C5 C4 H2 119.2 . . ?
C3 C4 H2 119.2 . . ?
C4 C5 C1 118.78(16) . . ?
C4 C5 H3 120.6 . . ?
C1 C5 H3 120.6 . . ?
C7 C6 C11 113.76(17) . . ?
C7 C6 B1 128.45(17) . . ?
C11 C6 B1 117.79(16) . . ?
F1 C7 C8 115.99(17) . . ?
F1 C7 C6 120.11(17) . . ?
C8 C7 C6 123.90(18) . . ?
F2 C8 C9 119.69(18) . . ?
F2 C8 C7 120.76(19) . . ?
C9 C8 C7 119.55(18) . . ?
F3 C9 C8 120.32(19) . . ?
F3 C9 C10 120.19(19) . . ?
C8 C9 C10 119.49(18) . . ?
F4 C10 C11 121.02(18) . . ?
F4 C10 C9 120.03(18) . . ?
C11 C10 C9 118.96(18) . . ?
F5 C11 C10 116.28(17) . . ?
F5 C11 C6 119.34(16) . . ?
C10 C11 C6 124.34(18) . . ?
C17 C12 C13 113.29(17) . . ?
C17 C12 B1 120.51(16) . . ?
C13 C12 B1 126.05(16) . . ?
F6 C13 C14 115.06(17) . . ?
F6 C13 C12 120.69(17) . . ?
C14 C13 C12 124.26(18) . . ?
F7 C14 C13 120.53(19) . . ?
F7 C14 C15 120.16(18) . . ?
C13 C14 C15 119.32(19) . . ?
F8 C15 C16 120.23(19) . . ?
F8 C15 C14 120.54(19) . . ?
C16 C15 C14 119.23(19) . . ?
F9 C16 C15 119.60(19) . . ?
F9 C16 C17 121.17(19) . . ?
C15 C16 C17 119.22(19) . . ?
F10 C17 C16 115.92(18) . . ?
F10 C17 C12 119.41(18) . . ?
C16 C17 C12 124.65(19) . . ?
C23 C18 C19 118.42(17) . . ?
C23 C18 N3 121.19(17) . . ?
C19 C18 N3 120.39(17) . . ?
C20 C19 C18 120.60(18) . . ?
C20 C19 H4 119.7 . . ?
C18 C19 H4 119.7 . . ?
C19 C20 C21 121.92(18) . . ?
C19 C20 H5 119.0 . . ?
C21 C20 H5 119.0 . . ?
C20 C21 C22 116.28(17) . . ?
C20 C21 C24 122.97(17) . . ?
C22 C21 C24 120.73(17) . . ?
C23 C22 C21 122.42(18) . . ?
C23 C22 H6 118.8 . . ?
C21 C22 H6 118.8 . . ?
C22 C23 C18 120.34(17) . . ?
C22 C23 H7 119.8 . . ?
C18 C23 H7 119.8 . . ?
C26 C24 C21 112.23(17) . . ?
C26 C24 C27 107.63(17) . . ?
C21 C24 C27 110.63(17) . . ?
C26 C24 C25 109.29(19) . . ?
C21 C24 C25 108.26(16) . . ?
C27 C24 C25 108.74(19) . . ?
C24 C25 H8 109.5 . . ?
C24 C25 H9 109.5 . . ?
H8 C25 H9 109.5 . . ?
C24 C25 H10 109.5 . . ?
H8 C25 H10 109.5 . . ?
H9 C25 H10 109.5 . . ?
C24 C26 H11 109.5 . . ?
C24 C26 H12 109.5 . . ?
H11 C26 H12 109.5 . . ?
C24 C26 H13 109.5 . . ?
H11 C26 H13 109.5 . . ?
H12 C26 H13 109.5 . . ?
C24 C27 H14 109.5 . . ?
C24 C27 H15 109.5 . . ?
H14 C27 H15 109.5 . . ?
C24 C27 H16 109.5 . . ?
H14 C27 H16 109.5 . . ?
H15 C27 H16 109.5 . . ?
C3 N3 C28 120.30(14) . . ?
C3 N3 C18 119.56(15) . . ?
C28 N3 C18 119.80(15) . . ?
C29 C28 C33 118.93(16) . . ?
C29 C28 N3 121.37(16) . . ?
C33 C28 N3 119.69(16) . . ?
C28 C29 C30 120.31(17) . . ?
C28 C29 H17 119.8 . . ?
C30 C29 H17 119.8 . . ?
C31 C30 C29 121.91(17) . . ?
C31 C30 H18 119.0 . . ?
C29 C30 H18 119.0 . . ?
C30 C31 C32 116.82(17) . . ?
C30 C31 C34 123.50(17) . . ?
C32 C31 C34 119.67(17) . . ?
C33 C32 C31 122.24(17) . . ?
C33 C32 H19 118.9 . . ?
C31 C32 H19 118.9 . . ?
C32 C33 C28 119.76(17) . . ?
C32 C33 H20 120.1 . . ?
C28 C33 H20 120.1 . . ?
C35 C34 C37 108.9(2) . . ?
C35 C34 C31 112.14(16) . . ?
C37 C34 C31 108.68(19) . . ?
C35 C34 C36 107.30(19) . . ?
C37 C34 C36 110.6(2) . . ?
C31 C34 C36 109.24(18) . . ?
C34 C35 H21 109.5 . . ?
C34 C35 H22 109.5 . . ?
H21 C35 H22 109.5 . . ?
C34 C35 H23 109.5 . . ?
H21 C35 H23 109.5 . . ?
H22 C35 H23 109.5 . . ?
C34 C36 H24 109.5 . . ?
C34 C36 H25 109.5 . . ?
H24 C36 H25 109.5 . . ?
C34 C36 H26 109.5 . . ?
H24 C36 H26 109.5 . . ?
H25 C36 H26 109.5 . . ?
C34 C37 H27 109.5 . . ?
C34 C37 H28 109.5 . . ?
H27 C37 H28 109.5 . . ?
C34 C37 H29 109.5 . . ?
H27 C37 H29 109.5 . . ?
H28 C37 H29 109.5 . . ?
N1 C38 C39 106.90(16) . . ?
N1 C38 C40 109.89(16) . . ?
C39 C38 C40 111.6(2) . . ?
N1 C38 C41 109.31(15) . . ?
C39 C38 C41 107.93(17) . . ?
C40 C38 C41 111.07(18) . . ?
C38 C39 H30 109.5 . . ?
C38 C39 H31 109.5 . . ?
H30 C39 H31 109.5 . . ?
C38 C39 H32 109.5 . . ?
H30 C39 H32 109.5 . . ?
H31 C39 H32 109.5 . . ?
C38 C40 H33 109.5 . . ?
C38 C40 H34 109.5 . . ?
H33 C40 H34 109.5 . . ?
C38 C40 H35 109.5 . . ?
H33 C40 H35 109.5 . . ?
H34 C40 H35 109.5 . . ?
C38 C41 H36 109.5 . . ?
C38 C41 H37 109.5 . . ?
H36 C41 H37 109.5 . . ?
C38 C41 H38 109.5 . . ?
H36 C41 H38 109.5 . . ?
H37 C41 H38 109.5 . . ?

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
N2 B1 O1 N1 -20.11(16) . . . . ?
C6 B1 O1 N1 99.76(15) . . . . ?
C12 B1 O1 N1 -133.35(14) . . . . ?
B1 O1 N1 C1 24.55(17) . . . . ?
B1 O1 N1 C38 165.83(14) . . . . ?
O1 N1 C1 N2 -17.56(18) . . . . ?
C38 N1 C1 N2 -151.14(16) . . . . ?
O1 N1 C1 C5 163.84(17) . . . . ?
C38 N1 C1 C5 30.3(3) . . . . ?
N1 C1 N2 C2 -179.97(15) . . . . ?
C5 C1 N2 C2 -1.2(3) . . . . ?
N1 C1 N2 B1 4.14(19) . . . . ?
C5 C1 N2 B1 -177.08(15) . . . . ?
O1 B1 N2 C1 10.14(17) . . . . ?
C6 B1 N2 C1 -106.46(17) . . . . ?
C12 B1 N2 C1 126.90(15) . . . . ?
O1 B1 N2 C2 -165.46(16) . . . . ?
C6 B1 N2 C2 77.9(2) . . . . ?
C12 B1 N2 C2 -48.7(2) . . . . ?
C1 N2 C2 C3 -2.0(3) . . . . ?
B1 N2 C2 C3 173.01(16) . . . . ?
N2 C2 C3 N3 -175.47(16) . . . . ?
N2 C2 C3 C4 2.9(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
N3 C3 C4 C5 177.81(17) . . . . ?
C3 C4 C5 C1 -2.6(3) . . . . ?
N2 C1 C5 C4 3.4(3) . . . . ?
N1 C1 C5 C4 -178.07(17) . . . . ?
O1 B1 C6 C7 -125.19(19) . . . . ?
N2 B1 C6 C7 -15.4(3) . . . . ?
C12 B1 C6 C7 108.4(2) . . . . ?
O1 B1 C6 C11 54.9(2) . . . . ?
N2 B1 C6 C11 164.67(16) . . . . ?
C12 B1 C6 C11 -71.5(2) . . . . ?
C11 C6 C7 F1 179.56(17) . . . . ?
B1 C6 C7 F1 -0.4(3) . . . . ?
C11 C6 C7 C8 0.4(3) . . . . ?
B1 C6 C7 C8 -179.57(18) . . . . ?
F1 C7 C8 F2 1.0(3) . . . . ?
C6 C7 C8 F2 -179.74(18) . . . . ?
F1 C7 C8 C9 180.00(18) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
F2 C8 C9 F3 -0.2(3) . . . . ?
C7 C8 C9 F3 -179.21(18) . . . . ?
F2 C8 C9 C10 179.39(18) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
F3 C9 C10 F4 -0.4(3) . . . . ?
C8 C9 C10 F4 179.95(18) . . . . ?
F3 C9 C10 C11 179.92(18) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
F4 C10 C11 F5 -2.7(3) . . . . ?
C9 C10 C11 F5 176.90(17) . . . . ?
F4 C10 C11 C6 179.62(18) . . . . ?
C9 C10 C11 C6 -0.7(3) . . . . ?
C7 C6 C11 F5 -177.17(16) . . . . ?
B1 C6 C11 F5 2.8(3) . . . . ?
C7 C6 C11 C10 0.4(3) . . . . ?
B1 C6 C11 C10 -179.66(18) . . . . ?
O1 B1 C12 C17 45.8(2) . . . . ?
N2 B1 C12 C17 -61.7(2) . . . . ?
C6 B1 C12 C17 170.99(17) . . . . ?
O1 B1 C12 C13 -139.04(18) . . . . ?
N2 B1 C12 C13 113.5(2) . . . . ?
C6 B1 C12 C13 -13.8(3) . . . . ?
C17 C12 C13 F6 178.40(17) . . . . ?
B1 C12 C13 F6 2.9(3) . . . . ?
C17 C12 C13 C14 -1.5(3) . . . . ?
B1 C12 C13 C14 -176.94(18) . . . . ?
F6 C13 C14 F7 1.5(3) . . . . ?
C12 C13 C14 F7 -178.63(19) . . . . ?
F6 C13 C14 C15 -178.53(19) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
F7 C14 C15 F8 -0.9(3) . . . . ?
C13 C14 C15 F8 179.13(19) . . . . ?
F7 C14 C15 C16 178.6(2) . . . . ?
C13 C14 C15 C16 -1.3(3) . . . . ?
F8 C15 C16 F9 0.2(3) . . . . ?
C14 C15 C16 F9 -179.3(2) . . . . ?
F8 C15 C16 C17 -178.9(2) . . . . ?
C14 C15 C16 C17 1.6(3) . . . . ?
F9 C16 C17 F10 -2.7(3) . . . . ?
C15 C16 C17 F10 176.4(2) . . . . ?
F9 C16 C17 C12 179.0(2) . . . . ?
C15 C16 C17 C12 -1.9(3) . . . . ?
C13 C12 C17 F10 -176.48(18) . . . . ?
B1 C12 C17 F10 -0.7(3) . . . . ?
C13 C12 C17 C16 1.8(3) . . . . ?
B1 C12 C17 C16 177.52(19) . . . . ?
C23 C18 C19 C20 -0.2(3) . . . . ?
N3 C18 C19 C20 -179.79(18) . . . . ?
C18 C19 C20 C21 -0.6(3) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C19 C20 C21 C24 179.18(19) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C24 C21 C22 C23 -178.38(18) . . . . ?
C21 C22 C23 C18 -1.0(3) . . . . ?
C19 C18 C23 C22 1.1(3) . . . . ?
N3 C18 C23 C22 -179.40(17) . . . . ?
C20 C21 C24 C26 14.9(3) . . . . ?
C22 C21 C24 C26 -166.69(19) . . . . ?
C20 C21 C24 C27 135.1(2) . . . . ?
C22 C21 C24 C27 -46.5(2) . . . . ?
C20 C21 C24 C25 -105.8(2) . . . . ?
C22 C21 C24 C25 72.6(2) . . . . ?
C2 C3 N3 C28 -143.28(18) . . . . ?
C4 C3 N3 C28 38.5(2) . . . . ?
C2 C3 N3 C18 30.0(3) . . . . ?
C4 C3 N3 C18 -148.28(17) . . . . ?
C23 C18 N3 C3 -135.97(19) . . . . ?
C19 C18 N3 C3 43.6(3) . . . . ?
C23 C18 N3 C28 37.3(3) . . . . ?
C19 C18 N3 C28 -143.14(18) . . . . ?
C3 N3 C28 C29 34.7(3) . . . . ?
C18 N3 C28 C29 -138.52(18) . . . . ?
C3 N3 C28 C33 -144.65(18) . . . . ?
C18 N3 C28 C33 42.1(2) . . . . ?
C33 C28 C29 C30 0.1(3) . . . . ?
N3 C28 C29 C30 -179.28(17) . . . . ?
C28 C29 C30 C31 -1.5(3) . . . . ?
C29 C30 C31 C32 1.8(3) . . . . ?
C29 C30 C31 C34 -179.23(18) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
C34 C31 C32 C33 -179.78(18) . . . . ?
C31 C32 C33 C28 -0.6(3) . . . . ?
C29 C28 C33 C32 0.9(3) . . . . ?
N3 C28 C33 C32 -179.71(17) . . . . ?
C30 C31 C34 C35 9.3(3) . . . . ?
C32 C31 C34 C35 -171.74(18) . . . . ?
C30 C31 C34 C37 -111.1(2) . . . . ?
C32 C31 C34 C37 67.8(3) . . . . ?
C30 C31 C34 C36 128.2(2) . . . . ?
C32 C31 C34 C36 -52.9(3) . . . . ?
C1 N1 C38 C39 -177.55(18) . . . . ?
O1 N1 C38 C39 50.0(2) . . . . ?
C1 N1 C38 C40 61.2(2) . . . . ?
O1 N1 C38 C40 -71.2(2) . . . . ?
C1 N1 C38 C41 -61.0(2) . . . . ?
O1 N1 C38 C41 166.62(15) . . . . ?

_refine_diff_density_max         0.585
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_20220302_1_auto
_database_code_depnum_ccdc_archive 'CCDC 2182064'
loop_
_audit_author_name
_audit_author_address
'Tomohiro Agou' 'Ibaraki University'
_audit_update_record             
;
2022-08-24 deposited with the CCDC.	2022-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H26 B F10 N3 O3, Cl6 Sb'
_chemical_formula_sum            'C35 H26 B Cl6 F10 N3 O3 Sb'
_chemical_formula_weight         1071.85

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.0480(11)
_cell_length_b                   10.6917(7)
_cell_length_c                   21.8391(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.647(6)
_cell_angle_gamma                90
_cell_volume                     4111.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6284
_cell_measurement_theta_min      3.246
_cell_measurement_theta_max      23.62

_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_F_000             2116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.146
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51931
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku VariMax DW'
_diffrn_measurement_device_type  'Pilatus P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34211
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.767
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9429
_reflns_number_gt                6193
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+3.8790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9429
_refine_ls_number_parameters     537
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
N1 N 0.34922(16) 0.4170(3) 0.62159(13) 0.0286(7) Uani 1 1 d . . . . .
O1 O 0.28309(13) 0.4199(2) 0.64425(10) 0.0288(6) Uani 1 1 d . . . . .
B1 B 0.2362(2) 0.5294(4) 0.61632(17) 0.0253(9) Uani 1 1 d . . . . .
N2 N 0.27482(15) 0.5492(3) 0.55794(12) 0.0231(6) Uani 1 1 d . . . . .
C1 C 0.34308(19) 0.4878(3) 0.57014(15) 0.0258(8) Uani 1 1 d . . . . .
C2 C 0.3936(2) 0.5086(3) 0.53032(15) 0.0290(8) Uani 1 1 d . . . . .
H1 H 0.443216 0.473802 0.540059 0.035 Uiso 1 1 calc R U . . .
C3 C 0.37076(19) 0.5782(3) 0.47845(16) 0.0292(8) Uani 1 1 d . . . . .
H2 H 0.404657 0.591675 0.451395 0.035 Uiso 1 1 calc R U . . .
C4 C 0.29751(19) 0.6317(3) 0.46319(15) 0.0259(8) Uani 1 1 d . . . . .
C5 C 0.25180(19) 0.6150(3) 0.50627(15) 0.0273(8) Uani 1 1 d . . . . .
H3 H 0.202744 0.651875 0.498185 0.033 Uiso 1 1 calc R U . . .
N3 N 0.27097(16) 0.7011(3) 0.40970(13) 0.0285(7) Uani 1 1 d . . . . .
C6 C 0.2107(2) 0.7882(3) 0.40834(15) 0.0287(8) Uani 1 1 d . . . . .
C7 C 0.2165(2) 0.8783(4) 0.45489(17) 0.0377(9) Uani 1 1 d . . . . .
H4 H 0.261923 0.886068 0.486232 0.045 Uiso 1 1 calc R U . . .
C8 C 0.1566(2) 0.9556(4) 0.45542(18) 0.0428(10) Uani 1 1 d . . . . .
H5 H 0.160603 1.017936 0.486985 0.051 Uiso 1 1 calc R U . . .
C9 C 0.0899(2) 0.9438(4) 0.41008(18) 0.0386(10) Uani 1 1 d . . . . .
C10 C 0.0845(2) 0.8561(4) 0.36235(17) 0.0391(10) Uani 1 1 d . . . . .
H6 H 0.039247 0.849258 0.330743 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1453(2) 0.7796(4) 0.36136(16) 0.0355(9) Uani 1 1 d . . . . .
H7 H 0.142523 0.720620 0.328415 0.043 Uiso 1 1 calc R U . . .
O2 O 0.03391(16) 1.0232(3) 0.41628(14) 0.0578(8) Uani 1 1 d . . . . .
C12 C -0.0366(3) 1.0135(6) 0.3726(3) 0.0876(19) Uani 1 1 d . . . . .
H8 H -0.028821 1.027122 0.330039 0.131 Uiso 1 1 calc R U . . .
H9 H -0.071748 1.076680 0.382129 0.131 Uiso 1 1 calc R U . . .
H10 H -0.058006 0.929954 0.375285 0.131 Uiso 1 1 calc R U . . .
C13 C 0.29935(19) 0.6859(3) 0.35434(15) 0.0272(8) Uani 1 1 d . . . . .
C14 C 0.31534(19) 0.5680(4) 0.33371(16) 0.0314(9) Uani 1 1 d . . . . .
H11 H 0.309212 0.495696 0.357371 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3401(2) 0.5571(4) 0.27873(17) 0.0362(9) Uani 1 1 d . . . . .
H12 H 0.350947 0.476934 0.264136 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3492(2) 0.6631(4) 0.24457(17) 0.0384(9) Uani 1 1 d . . . . .
C17 C 0.3334(2) 0.7802(4) 0.26479(17) 0.0367(9) Uani 1 1 d . . . . .
H13 H 0.339844 0.852506 0.241173 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3081(2) 0.7911(4) 0.32002(16) 0.0322(9) Uani 1 1 d . . . . .
H14 H 0.296688 0.871284 0.334300 0.039 Uiso 1 1 calc R U . . .
O3 O 0.37360(18) 0.6419(3) 0.19128(13) 0.0584(9) Uani 1 1 d . . . . .
C19 C 0.3804(4) 0.7478(6) 0.1531(2) 0.099(2) Uani 1 1 d . . . . .
H15 H 0.403177 0.721867 0.118251 0.148 Uiso 1 1 calc R U . . .
H16 H 0.412757 0.810933 0.178369 0.148 Uiso 1 1 calc R U . . .
H17 H 0.329985 0.783323 0.136333 0.148 Uiso 1 1 calc R U . . .
C20 C 0.25434(19) 0.6552(3) 0.65882(15) 0.0260(8) Uani 1 1 d . . . . .
C21 C 0.2450(2) 0.8823(3) 0.66480(17) 0.0308(8) Uani 1 1 d . . . . .
C22 C 0.22504(19) 0.7690(3) 0.63633(15) 0.0266(8) Uani 1 1 d . . . . .
C23 C 0.2967(2) 0.8840(4) 0.72128(17) 0.0334(9) Uani 1 1 d . . . . .
C24 C 0.3264(2) 0.7731(4) 0.74713(16) 0.0341(9) Uani 1 1 d . . . . .
C25 C 0.30623(19) 0.6632(4) 0.71598(15) 0.0296(8) Uani 1 1 d . . . . .
F1 F 0.17268(11) 0.77320(19) 0.58051(9) 0.0352(5) Uani 1 1 d . . . . .
F2 F 0.21497(12) 0.9895(2) 0.63853(10) 0.0422(5) Uani 1 1 d . . . . .
F3 F 0.31816(12) 0.9929(2) 0.74991(10) 0.0485(6) Uani 1 1 d . . . . .
F4 F 0.37764(13) 0.7734(2) 0.80181(10) 0.0507(6) Uani 1 1 d . . . . .
F5 F 0.33940(12) 0.5594(2) 0.74466(9) 0.0396(5) Uani 1 1 d . . . . .
C26 C 0.14936(19) 0.4826(3) 0.59354(15) 0.0272(8) Uani 1 1 d . . . . .
C27 C 0.0862(2) 0.5283(3) 0.61272(16) 0.0307(9) Uani 1 1 d . . . . .
C28 C 0.0140(2) 0.4774(4) 0.59287(17) 0.0359(9) Uani 1 1 d . . . . .
C29 C 0.0031(2) 0.3788(4) 0.55212(17) 0.0369(9) Uani 1 1 d . . . . .
C30 C 0.0636(2) 0.3305(4) 0.53150(17) 0.0403(10) Uani 1 1 d . . . . .
C31 C 0.1341(2) 0.3818(4) 0.55252(17) 0.0349(9) Uani 1 1 d . . . . .
F6 F 0.09221(12) 0.6254(2) 0.65221(9) 0.0398(5) Uani 1 1 d . . . . .
F7 F -0.04551(12) 0.5261(2) 0.61183(11) 0.0539(7) Uani 1 1 d . . . . .
F8 F -0.06649(13) 0.3332(2) 0.53027(11) 0.0576(7) Uani 1 1 d . . . . .
F9 F 0.05271(14) 0.2350(2) 0.49117(11) 0.0619(7) Uani 1 1 d . . . . .
F10 F 0.19114(12) 0.3296(2) 0.53013(10) 0.0467(6) Uani 1 1 d . . . . .
C32 C 0.3959(2) 0.3020(3) 0.64342(17) 0.0362(9) Uani 1 1 d . . . . .
C33 C 0.4071(3) 0.2975(5) 0.71433(19) 0.0706(16) Uani 1 1 d . . . . .
H18 H 0.434814 0.372207 0.732681 0.106 Uiso 1 1 calc R U . . .
H19 H 0.436185 0.222630 0.730453 0.106 Uiso 1 1 calc R U . . .
H20 H 0.357472 0.294912 0.725641 0.106 Uiso 1 1 calc R U . . .
C34 C 0.3519(3) 0.1913(4) 0.6111(2) 0.0619(14) Uani 1 1 d . . . . .
H21 H 0.302558 0.186529 0.622747 0.093 Uiso 1 1 calc R U . . .
H22 H 0.380534 0.114301 0.623976 0.093 Uiso 1 1 calc R U . . .
H23 H 0.344095 0.201281 0.565488 0.093 Uiso 1 1 calc R U . . .
C35 C 0.4729(2) 0.3117(4) 0.6265(2) 0.0467(11) Uani 1 1 d . . . . .
H24 H 0.467119 0.297479 0.581356 0.070 Uiso 1 1 calc R U . . .
H25 H 0.507168 0.248638 0.649881 0.070 Uiso 1 1 calc R U . . .
H26 H 0.494059 0.395270 0.637277 0.070 Uiso 1 1 calc R U . . .
Sb1 Sb 0.47325(2) 0.16558(2) 0.36082(2) 0.03211(8) Uani 1 1 d . . . . .
Cl1 Cl 0.34591(6) 0.17954(12) 0.30503(5) 0.0562(3) Uani 1 1 d . . . . .
Cl2 Cl 0.60167(5) 0.15643(10) 0.41602(5) 0.0478(3) Uani 1 1 d . . . . .
Cl3 Cl 0.44273(6) 0.29544(11) 0.43966(5) 0.0538(3) Uani 1 1 d . . . . .
Cl4 Cl 0.50138(6) 0.04097(11) 0.27943(5) 0.0520(3) Uani 1 1 d . . . . .
Cl5 Cl 0.44531(7) -0.01192(11) 0.41474(5) 0.0552(3) Uani 1 1 d . . . . .
Cl6 Cl 0.50444(6) 0.34702(10) 0.30930(5) 0.0506(3) Uani 1 1 d . . . . .


_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
N1 C1 1.339(4) . ?
N1 O1 1.389(4) . ?
N1 C32 1.507(4) . ?
O1 B1 1.494(4) . ?
B1 N2 1.595(5) . ?
B1 C26 1.617(5) . ?
B1 C20 1.626(5) . ?
N2 C5 1.317(4) . ?
N2 C1 1.370(4) . ?
C1 C2 1.408(5) . ?
C2 C3 1.342(5) . ?
C2 H1 0.9500 . ?
C3 C4 1.412(5) . ?
C3 H2 0.9500 . ?
C4 N3 1.378(4) . ?
C4 C5 1.392(5) . ?
C5 H3 0.9500 . ?
N3 C13 1.422(4) . ?
N3 C6 1.427(4) . ?
C6 C11 1.388(5) . ?
C6 C7 1.388(5) . ?
C7 C8 1.362(5) . ?
C7 H4 0.9500 . ?
C8 C9 1.387(5) . ?
C8 H5 0.9500 . ?
C9 O2 1.350(4) . ?
C9 C10 1.389(5) . ?
C10 C11 1.372(5) . ?
C10 H6 0.9500 . ?
C11 H7 0.9500 . ?
O2 C12 1.418(5) . ?
C12 H8 0.9800 . ?
C12 H9 0.9800 . ?
C12 H10 0.9800 . ?
C13 C18 1.380(5) . ?
C13 C14 1.390(5) . ?
C14 C15 1.375(5) . ?
C14 H11 0.9500 . ?
C15 C16 1.386(5) . ?
C15 H12 0.9500 . ?
C16 O3 1.350(4) . ?
C16 C17 1.378(5) . ?
C17 C18 1.385(5) . ?
C17 H13 0.9500 . ?
C18 H14 0.9500 . ?
O3 C19 1.428(6) . ?
C19 H15 0.9800 . ?
C19 H16 0.9800 . ?
C19 H17 0.9800 . ?
C20 C22 1.374(5) . ?
C20 C25 1.390(5) . ?
C21 F2 1.342(4) . ?
C21 C22 1.374(5) . ?
C21 C23 1.374(5) . ?
C22 F1 1.370(4) . ?
C23 F3 1.337(4) . ?
C23 C24 1.371(5) . ?
C24 F4 1.341(4) . ?
C24 C25 1.367(5) . ?
C25 F5 1.349(4) . ?
C26 C27 1.388(5) . ?
C26 C31 1.390(5) . ?
C27 F6 1.339(4) . ?
C27 C28 1.390(5) . ?
C28 F7 1.338(4) . ?
C28 C29 1.365(5) . ?
C29 F8 1.334(4) . ?
C29 C30 1.370(6) . ?
C30 F9 1.335(4) . ?
C30 C31 1.369(5) . ?
C31 F10 1.353(4) . ?
C32 C34 1.512(6) . ?
C32 C35 1.517(5) . ?
C32 C33 1.518(5) . ?
C33 H18 0.9800 . ?
C33 H19 0.9800 . ?
C33 H20 0.9800 . ?
C34 H21 0.9800 . ?
C34 H22 0.9800 . ?
C34 H23 0.9800 . ?
C35 H24 0.9800 . ?
C35 H25 0.9800 . ?
C35 H26 0.9800 . ?
Sb1 Cl5 2.3458(12) . ?
Sb1 Cl1 2.3585(10) . ?
Sb1 Cl4 2.3636(10) . ?
Sb1 Cl2 2.3689(10) . ?
Sb1 Cl3 2.3689(10) . ?
Sb1 Cl6 2.3713(11) . ?

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
C1 N1 O1 111.5(3) . . ?
C1 N1 C32 131.6(3) . . ?
O1 N1 C32 111.7(3) . . ?
N1 O1 B1 109.0(2) . . ?
O1 B1 N2 97.1(3) . . ?
O1 B1 C26 107.8(3) . . ?
N2 B1 C26 111.0(3) . . ?
O1 B1 C20 113.0(3) . . ?
N2 B1 C20 106.2(3) . . ?
C26 B1 C20 119.5(3) . . ?
C5 N2 C1 121.6(3) . . ?
C5 N2 B1 130.1(3) . . ?
C1 N2 B1 108.2(3) . . ?
N1 C1 N2 109.9(3) . . ?
N1 C1 C2 131.4(3) . . ?
N2 C1 C2 118.7(3) . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H1 120.4 . . ?
C1 C2 H1 120.4 . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 H2 119.3 . . ?
C4 C3 H2 119.3 . . ?
N3 C4 C5 119.7(3) . . ?
N3 C4 C3 123.5(3) . . ?
C5 C4 C3 116.8(3) . . ?
N2 C5 C4 121.7(3) . . ?
N2 C5 H3 119.2 . . ?
C4 C5 H3 119.2 . . ?
C4 N3 C13 122.4(3) . . ?
C4 N3 C6 119.4(3) . . ?
C13 N3 C6 118.1(3) . . ?
C11 C6 C7 120.1(3) . . ?
C11 C6 N3 119.6(3) . . ?
C7 C6 N3 120.2(3) . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H4 120.1 . . ?
C6 C7 H4 120.1 . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H5 119.9 . . ?
C9 C8 H5 119.9 . . ?
O2 C9 C8 115.0(3) . . ?
O2 C9 C10 124.6(4) . . ?
C8 C9 C10 120.3(3) . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H6 120.4 . . ?
C9 C10 H6 120.4 . . ?
C10 C11 C6 120.2(3) . . ?
C10 C11 H7 119.9 . . ?
C6 C11 H7 119.9 . . ?
C9 O2 C12 117.9(3) . . ?
O2 C12 H8 109.5 . . ?
O2 C12 H9 109.5 . . ?
H8 C12 H9 109.5 . . ?
O2 C12 H10 109.5 . . ?
H8 C12 H10 109.5 . . ?
H9 C12 H10 109.5 . . ?
C18 C13 C14 120.4(3) . . ?
C18 C13 N3 118.3(3) . . ?
C14 C13 N3 121.2(3) . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H11 120.3 . . ?
C13 C14 H11 120.3 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H12 120.0 . . ?
C16 C15 H12 120.0 . . ?
O3 C16 C17 123.9(4) . . ?
O3 C16 C15 115.2(4) . . ?
C17 C16 C15 120.9(3) . . ?
C16 C17 C18 119.1(4) . . ?
C16 C17 H13 120.5 . . ?
C18 C17 H13 120.5 . . ?
C13 C18 C17 120.2(4) . . ?
C13 C18 H14 119.9 . . ?
C17 C18 H14 119.9 . . ?
C16 O3 C19 117.2(4) . . ?
O3 C19 H15 109.5 . . ?
O3 C19 H16 109.5 . . ?
H15 C19 H16 109.5 . . ?
O3 C19 H17 109.5 . . ?
H15 C19 H17 109.5 . . ?
H16 C19 H17 109.5 . . ?
C22 C20 C25 113.4(3) . . ?
C22 C20 B1 121.0(3) . . ?
C25 C20 B1 125.1(3) . . ?
F2 C21 C22 121.2(3) . . ?
F2 C21 C23 120.3(3) . . ?
C22 C21 C23 118.5(3) . . ?
F1 C22 C20 118.9(3) . . ?
F1 C22 C21 115.8(3) . . ?
C20 C22 C21 125.2(3) . . ?
F3 C23 C24 120.9(3) . . ?
F3 C23 C21 120.1(4) . . ?
C24 C23 C21 119.1(3) . . ?
F4 C24 C25 120.1(3) . . ?
F4 C24 C23 119.8(3) . . ?
C25 C24 C23 120.1(3) . . ?
F5 C25 C24 115.7(3) . . ?
F5 C25 C20 120.7(3) . . ?
C24 C25 C20 123.6(3) . . ?
C27 C26 C31 114.1(3) . . ?
C27 C26 B1 127.1(3) . . ?
C31 C26 B1 118.7(3) . . ?
F6 C27 C26 120.8(3) . . ?
F6 C27 C28 116.3(3) . . ?
C26 C27 C28 122.9(3) . . ?
F7 C28 C29 119.4(3) . . ?
F7 C28 C27 120.8(4) . . ?
C29 C28 C27 119.8(3) . . ?
F8 C29 C28 120.4(4) . . ?
F8 C29 C30 120.0(4) . . ?
C28 C29 C30 119.5(4) . . ?
F9 C30 C31 121.3(4) . . ?
F9 C30 C29 119.5(4) . . ?
C31 C30 C29 119.2(4) . . ?
F10 C31 C30 116.0(3) . . ?
F10 C31 C26 119.6(3) . . ?
C30 C31 C26 124.4(4) . . ?
N1 C32 C34 106.9(3) . . ?
N1 C32 C35 110.2(3) . . ?
C34 C32 C35 110.8(3) . . ?
N1 C32 C33 106.8(3) . . ?
C34 C32 C33 113.0(4) . . ?
C35 C32 C33 109.1(4) . . ?
C32 C33 H18 109.5 . . ?
C32 C33 H19 109.5 . . ?
H18 C33 H19 109.5 . . ?
C32 C33 H20 109.5 . . ?
H18 C33 H20 109.5 . . ?
H19 C33 H20 109.5 . . ?
C32 C34 H21 109.5 . . ?
C32 C34 H22 109.5 . . ?
H21 C34 H22 109.5 . . ?
C32 C34 H23 109.5 . . ?
H21 C34 H23 109.5 . . ?
H22 C34 H23 109.5 . . ?
C32 C35 H24 109.5 . . ?
C32 C35 H25 109.5 . . ?
H24 C35 H25 109.5 . . ?
C32 C35 H26 109.5 . . ?
H24 C35 H26 109.5 . . ?
H25 C35 H26 109.5 . . ?
Cl5 Sb1 Cl1 91.05(4) . . ?
Cl5 Sb1 Cl4 91.53(4) . . ?
Cl1 Sb1 Cl4 89.58(4) . . ?
Cl5 Sb1 Cl2 90.29(4) . . ?
Cl1 Sb1 Cl2 178.63(5) . . ?
Cl4 Sb1 Cl2 90.69(4) . . ?
Cl5 Sb1 Cl3 89.97(4) . . ?
Cl1 Sb1 Cl3 89.03(4) . . ?
Cl4 Sb1 Cl3 177.97(4) . . ?
Cl2 Sb1 Cl3 90.66(4) . . ?
Cl5 Sb1 Cl6 178.12(4) . . ?
Cl1 Sb1 Cl6 90.51(4) . . ?
Cl4 Sb1 Cl6 89.54(4) . . ?
Cl2 Sb1 Cl6 88.15(4) . . ?
Cl3 Sb1 Cl6 89.00(4) . . ?

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
C1 N1 O1 B1 -17.2(3) . . . . ?
C32 N1 O1 B1 -174.9(3) . . . . ?
N1 O1 B1 N2 20.0(3) . . . . ?
N1 O1 B1 C26 134.9(3) . . . . ?
N1 O1 B1 C20 -90.9(3) . . . . ?
O1 B1 N2 C5 165.0(3) . . . . ?
C26 B1 N2 C5 52.7(5) . . . . ?
C20 B1 N2 C5 -78.6(4) . . . . ?
O1 B1 N2 C1 -17.7(3) . . . . ?
C26 B1 N2 C1 -130.0(3) . . . . ?
C20 B1 N2 C1 98.8(3) . . . . ?
O1 N1 C1 N2 4.3(4) . . . . ?
C32 N1 C1 N2 156.2(3) . . . . ?
O1 N1 C1 C2 -176.9(3) . . . . ?
C32 N1 C1 C2 -25.1(6) . . . . ?
C5 N2 C1 N1 -173.0(3) . . . . ?
B1 N2 C1 N1 9.4(4) . . . . ?
C5 N2 C1 C2 8.1(5) . . . . ?
B1 N2 C1 C2 -169.5(3) . . . . ?
N1 C1 C2 C3 175.1(4) . . . . ?
N2 C1 C2 C3 -6.3(5) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 N3 -178.3(3) . . . . ?
C2 C3 C4 C5 3.6(5) . . . . ?
C1 N2 C5 C4 -3.9(5) . . . . ?
B1 N2 C5 C4 173.1(3) . . . . ?
N3 C4 C5 N2 179.9(3) . . . . ?
C3 C4 C5 N2 -1.9(5) . . . . ?
C5 C4 N3 C13 -156.3(3) . . . . ?
C3 C4 N3 C13 25.6(5) . . . . ?
C5 C4 N3 C6 21.1(5) . . . . ?
C3 C4 N3 C6 -156.9(3) . . . . ?
C4 N3 C6 C11 -124.6(4) . . . . ?
C13 N3 C6 C11 53.0(5) . . . . ?
C4 N3 C6 C7 53.2(5) . . . . ?
C13 N3 C6 C7 -129.2(4) . . . . ?
C11 C6 C7 C8 2.1(6) . . . . ?
N3 C6 C7 C8 -175.7(3) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C7 C8 C9 O2 178.3(4) . . . . ?
C7 C8 C9 C10 -2.4(6) . . . . ?
O2 C9 C10 C11 -179.4(4) . . . . ?
C8 C9 C10 C11 1.4(6) . . . . ?
C9 C10 C11 C6 1.3(6) . . . . ?
C7 C6 C11 C10 -3.1(6) . . . . ?
N3 C6 C11 C10 174.7(3) . . . . ?
C8 C9 O2 C12 -178.1(4) . . . . ?
C10 C9 O2 C12 2.7(6) . . . . ?
C4 N3 C13 C18 -141.9(3) . . . . ?
C6 N3 C13 C18 40.6(4) . . . . ?
C4 N3 C13 C14 40.4(5) . . . . ?
C6 N3 C13 C14 -137.1(3) . . . . ?
C18 C13 C14 C15 0.1(5) . . . . ?
N3 C13 C14 C15 177.7(3) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C15 C16 O3 -179.8(3) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
O3 C16 C17 C18 179.4(3) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C14 C13 C18 C17 -0.5(5) . . . . ?
N3 C13 C18 C17 -178.1(3) . . . . ?
C16 C17 C18 C13 0.4(5) . . . . ?
C17 C16 O3 C19 -2.4(6) . . . . ?
C15 C16 O3 C19 177.1(4) . . . . ?
O1 B1 C20 C22 170.4(3) . . . . ?
N2 B1 C20 C22 65.2(4) . . . . ?
C26 B1 C20 C22 -61.1(4) . . . . ?
O1 B1 C20 C25 -1.3(5) . . . . ?
N2 B1 C20 C25 -106.5(4) . . . . ?
C26 B1 C20 C25 127.1(4) . . . . ?
C25 C20 C22 F1 -179.4(3) . . . . ?
B1 C20 C22 F1 7.9(5) . . . . ?
C25 C20 C22 C21 2.0(5) . . . . ?
B1 C20 C22 C21 -170.7(3) . . . . ?
F2 C21 C22 F1 -0.6(5) . . . . ?
C23 C21 C22 F1 179.3(3) . . . . ?
F2 C21 C22 C20 178.1(3) . . . . ?
C23 C21 C22 C20 -2.0(5) . . . . ?
F2 C21 C23 F3 -1.0(5) . . . . ?
C22 C21 C23 F3 179.2(3) . . . . ?
F2 C21 C23 C24 179.9(3) . . . . ?
C22 C21 C23 C24 0.0(5) . . . . ?
F3 C23 C24 F4 0.0(5) . . . . ?
C21 C23 C24 F4 179.1(3) . . . . ?
F3 C23 C24 C25 -177.3(3) . . . . ?
C21 C23 C24 C25 1.9(5) . . . . ?
F4 C24 C25 F5 1.6(5) . . . . ?
C23 C24 C25 F5 178.9(3) . . . . ?
F4 C24 C25 C20 -179.2(3) . . . . ?
C23 C24 C25 C20 -2.0(6) . . . . ?
C22 C20 C25 F5 179.2(3) . . . . ?
B1 C20 C25 F5 -8.5(5) . . . . ?
C22 C20 C25 C24 0.1(5) . . . . ?
B1 C20 C25 C24 172.4(3) . . . . ?
O1 B1 C26 C27 121.6(4) . . . . ?
N2 B1 C26 C27 -133.2(3) . . . . ?
C20 B1 C26 C27 -9.2(5) . . . . ?
O1 B1 C26 C31 -55.1(4) . . . . ?
N2 B1 C26 C31 50.1(4) . . . . ?
C20 B1 C26 C31 174.1(3) . . . . ?
C31 C26 C27 F6 -179.9(3) . . . . ?
B1 C26 C27 F6 3.3(5) . . . . ?
C31 C26 C27 C28 0.3(5) . . . . ?
B1 C26 C27 C28 -176.5(3) . . . . ?
F6 C27 C28 F7 1.3(5) . . . . ?
C26 C27 C28 F7 -178.9(3) . . . . ?
F6 C27 C28 C29 179.4(3) . . . . ?
C26 C27 C28 C29 -0.8(6) . . . . ?
F7 C28 C29 F8 1.5(5) . . . . ?
C27 C28 C29 F8 -176.6(3) . . . . ?
F7 C28 C29 C30 178.5(3) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
F8 C29 C30 F9 -2.3(6) . . . . ?
C28 C29 C30 F9 -179.3(3) . . . . ?
F8 C29 C30 C31 177.4(3) . . . . ?
C28 C29 C30 C31 0.4(6) . . . . ?
F9 C30 C31 F10 -0.2(6) . . . . ?
C29 C30 C31 F10 -179.9(3) . . . . ?
F9 C30 C31 C26 178.8(3) . . . . ?
C29 C30 C31 C26 -0.9(6) . . . . ?
C27 C26 C31 F10 179.5(3) . . . . ?
B1 C26 C31 F10 -3.4(5) . . . . ?
C27 C26 C31 C30 0.6(6) . . . . ?
B1 C26 C31 C30 177.7(4) . . . . ?
C1 N1 C32 C34 -83.5(5) . . . . ?
O1 N1 C32 C34 68.3(4) . . . . ?
C1 N1 C32 C35 37.0(5) . . . . ?
O1 N1 C32 C35 -171.2(3) . . . . ?
C1 N1 C32 C33 155.3(4) . . . . ?
O1 N1 C32 C33 -52.9(4) . . . . ?

_refine_diff_density_max         0.662
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.086



