# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2155383'
loop_
_audit_author_name
_audit_author_address
'Yuanting Su'
;Soochow University
China
;
_audit_update_record             
;
2022-02-28 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_audit_creation_date             2022-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H76 B2 N6'
_chemical_formula_sum            'C56 H76 B2 N6'
_chemical_formula_weight         854.84
_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 0.0148 0.0070 '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 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 '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                   12.5484(10)
_cell_length_b                   13.4967(11)
_cell_length_c                   17.0112(14)
_cell_angle_alpha                69.016(3)
_cell_angle_beta                 82.118(3)
_cell_angle_gamma                81.640(3)
_cell_volume                     2650.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    134(2)
_cell_measurement_theta_max      53.82
_cell_measurement_theta_min      3.07
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48983
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.952
_diffrn_reflns_theta_min         2.430
_diffrn_ambient_temperature      134.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8294
_reflns_number_total             9646
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         9646
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.060
_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)+(0.0833P)²+0.7333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1586
_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.a Ternary CH refined with riding coordinates:
 C29(H29), C32(H32), C35(H35), C38(H38), C41(H41), C44(H44), C47(H47), C50(H50)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28),
  C53(H53), C54(H54), C55(H55), C56(H56)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
B1 B 0.64962(12) 0.69288(13) 0.28495(9) 0.0269(3) Uani 1 1 d . . . . .
B2 B 0.71762(12) 0.27010(12) 0.26553(9) 0.0265(3) Uani 1 1 d . . . . .
C1 C 0.76117(12) 0.68247(12) 0.40887(9) 0.0323(3) Uani 1 1 d . . . . .
C2 C 0.72517(13) 0.63248(13) 0.49402(10) 0.0386(4) Uani 1 1 d . . . . .
C3 C 0.80204(16) 0.59360(15) 0.55263(11) 0.0497(4) Uani 1 1 d . . . . .
H3 H 0.779229 0.560258 0.610728 0.060 Uiso 1 1 calc R . . . .
C4 C 0.91047(16) 0.60259(16) 0.52794(12) 0.0538(5) Uani 1 1 d . . . . .
H4 H 0.961587 0.575953 0.568907 0.065 Uiso 1 1 calc R . . . .
C5 C 0.94493(15) 0.65032(16) 0.44361(13) 0.0515(4) Uani 1 1 d . . . . .
H5 H 1.019994 0.655146 0.427114 0.062 Uiso 1 1 calc R . . . .
C6 C 0.87156(13) 0.69157(14) 0.38222(11) 0.0403(4) Uani 1 1 d . . . . .
C7 C 0.55321(11) 0.81169(10) 0.14707(8) 0.0279(3) Uani 1 1 d . . . . .
C8 C 0.62763(12) 0.82400(11) 0.07536(9) 0.0330(3) Uani 1 1 d . . . . .
C9 C 0.58730(14) 0.85821(12) -0.00327(9) 0.0389(4) Uani 1 1 d . . . . .
H9 H 0.636330 0.867920 -0.052584 0.047 Uiso 1 1 calc R . . . .
C10 C 0.47739(14) 0.87837(12) -0.01117(9) 0.0393(4) Uani 1 1 d . . . . .
H10 H 0.451514 0.903003 -0.065552 0.047 Uiso 1 1 calc R . . . .
C11 C 0.40562(13) 0.86269(12) 0.05983(10) 0.0372(3) Uani 1 1 d . . . . .
H11 H 0.330163 0.874887 0.053954 0.045 Uiso 1 1 calc R . . . .
C12 C 0.44119(12) 0.82929(11) 0.14024(9) 0.0317(3) Uani 1 1 d . . . . .
C13 C 0.84832(12) 0.16289(11) 0.38327(9) 0.0319(3) Uani 1 1 d . . . . .
C14 C 0.95441(13) 0.18835(13) 0.35679(11) 0.0412(4) Uani 1 1 d . . . . .
C15 C 1.02256(16) 0.17454(15) 0.41906(13) 0.0550(5) Uani 1 1 d . . . . .
H15 H 1.094582 0.192947 0.402825 0.066 Uiso 1 1 calc R . . . .
C16 C 0.98719(18) 0.13475(16) 0.50347(13) 0.0589(5) Uani 1 1 d . . . . .
H16 H 1.035152 0.124631 0.544955 0.071 Uiso 1 1 calc R . . . .
C17 C 0.88311(18) 0.10967(16) 0.52792(12) 0.0579(5) Uani 1 1 d . . . . .
H17 H 0.859895 0.082136 0.586491 0.069 Uiso 1 1 calc R . . . .
C18 C 0.81049(14) 0.12353(14) 0.46905(10) 0.0450(4) Uani 1 1 d . . . . .
C19 C 0.63024(11) 0.28907(11) 0.12740(9) 0.0288(3) Uani 1 1 d . . . . .
C20 C 0.69874(12) 0.31924(12) 0.05234(9) 0.0346(3) Uani 1 1 d . . . . .
C21 C 0.65143(14) 0.36724(13) -0.02379(10) 0.0393(4) Uani 1 1 d . . . . .
H21 H 0.696237 0.387965 -0.075520 0.047 Uiso 1 1 calc R . . . .
C22 C 0.54060(14) 0.38501(12) -0.02496(10) 0.0398(4) Uani 1 1 d . . . . .
H22 H 0.509690 0.416783 -0.077393 0.048 Uiso 1 1 calc R . . . .
C23 C 0.47434(13) 0.35690(12) 0.04958(10) 0.0366(3) Uani 1 1 d . . . . .
H23 H 0.398111 0.370533 0.047780 0.044 Uiso 1 1 calc R . . . .
C24 C 0.51691(12) 0.30896(11) 0.12739(9) 0.0309(3) Uani 1 1 d . . . . .
C25 C 0.64784(12) 0.83772(12) 0.32632(9) 0.0328(3) Uani 1 1 d . . . . .
H25 H 0.659783 0.881063 0.356990 0.039 Uiso 1 1 calc R . . . .
C26 C 0.59448(12) 0.87150(11) 0.25736(9) 0.0317(3) Uani 1 1 d . . . . .
H26 H 0.562643 0.942349 0.231687 0.038 Uiso 1 1 calc R . . . .
C27 C 0.77058(12) 0.09102(12) 0.29289(10) 0.0348(3) Uani 1 1 d . . . . .
H27 H 0.802556 0.020106 0.318089 0.042 Uiso 1 1 calc R . . . .
C28 C 0.71343(13) 0.12457(12) 0.22605(10) 0.0361(3) Uani 1 1 d . . . . .
H28 H 0.698920 0.081105 0.196288 0.043 Uiso 1 1 calc R . . . .
C29 C 0.91116(14) 0.74192(16) 0.28968(12) 0.0495(4) Uani 1 1 d . . . . .
H29 H 0.846142 0.776060 0.258109 0.059 Uiso 1 1 calc R . . . .
C30 C 0.9672(2) 0.6570(2) 0.25399(15) 0.0720(6) Uani 1 1 d . . . . .
H30A H 1.031125 0.621337 0.284116 0.108 Uiso 1 1 calc GR . . . .
H30B H 0.989476 0.690604 0.193707 0.108 Uiso 1 1 calc GR . . . .
H30C H 0.917189 0.604325 0.261204 0.108 Uiso 1 1 calc GR . . . .
C31 C 0.98466(16) 0.82879(18) 0.27432(15) 0.0641(6) Uani 1 1 d . . . . .
H31A H 0.946799 0.883228 0.296741 0.096 Uiso 1 1 calc GR . . . .
H31B H 1.003882 0.861659 0.213465 0.096 Uiso 1 1 calc GR . . . .
H31C H 1.050555 0.797357 0.302884 0.096 Uiso 1 1 calc GR . . . .
C32 C 0.60579(15) 0.62078(16) 0.52257(10) 0.0492(4) Uani 1 1 d . . . . .
H32 H 0.566299 0.642766 0.470764 0.059 Uiso 1 1 calc R . . . .
C33 C 0.5592(2) 0.6942(2) 0.57203(16) 0.0852(8) Uani 1 1 d . . . . .
H33A H 0.591738 0.670200 0.625815 0.128 Uiso 1 1 calc GR . . . .
H33B H 0.480689 0.692180 0.583096 0.128 Uiso 1 1 calc GR . . . .
H33C H 0.575289 0.767299 0.538966 0.128 Uiso 1 1 calc GR . . . .
C34 C 0.5867(2) 0.5043(2) 0.57481(16) 0.0826(8) Uani 1 1 d . . . . .
H34A H 0.619239 0.458073 0.542821 0.124 Uiso 1 1 calc GR . . . .
H34B H 0.508754 0.498273 0.586697 0.124 Uiso 1 1 calc GR . . . .
H34C H 0.619825 0.482373 0.628185 0.124 Uiso 1 1 calc GR . . . .
C35 C 0.74892(13) 0.80105(13) 0.08235(10) 0.0408(4) Uani 1 1 d . . . . .
H35 H 0.759654 0.761476 0.143324 0.049 Uiso 1 1 calc R . . . .
C36 C 0.80265(17) 0.7293(2) 0.03303(18) 0.0778(7) Uani 1 1 d . . . . .
H36A H 0.761006 0.668405 0.046203 0.117 Uiso 1 1 calc GR . . . .
H36B H 0.876479 0.703537 0.048964 0.117 Uiso 1 1 calc GR . . . .
H36C H 0.804951 0.770029 -0.027718 0.117 Uiso 1 1 calc GR . . . .
C37 C 0.80273(17) 0.90301(18) 0.05608(17) 0.0693(6) Uani 1 1 d . . . . .
H37A H 0.796345 0.942589 -0.004181 0.104 Uiso 1 1 calc GR . . . .
H37B H 0.879351 0.885441 0.066221 0.104 Uiso 1 1 calc GR . . . .
H37C H 0.767287 0.946925 0.089196 0.104 Uiso 1 1 calc GR . . . .
C38 C 0.35947(12) 0.81016(13) 0.21777(10) 0.0378(4) Uani 1 1 d . . . . .
H38 H 0.400235 0.791476 0.268578 0.045 Uiso 1 1 calc R . . . .
C39 C 0.28132(15) 0.90933(15) 0.21320(13) 0.0527(5) Uani 1 1 d . . . . .
H39A H 0.322154 0.968250 0.208221 0.079 Uiso 1 1 calc GR . . . .
H39B H 0.231278 0.894361 0.264642 0.079 Uiso 1 1 calc GR . . . .
H39C H 0.240285 0.929140 0.163806 0.079 Uiso 1 1 calc GR . . . .
C40 C 0.29668(16) 0.71568(15) 0.22896(12) 0.0536(5) Uani 1 1 d . . . . .
H40A H 0.252766 0.733798 0.181364 0.080 Uiso 1 1 calc GR . . . .
H40B H 0.249420 0.700148 0.281873 0.080 Uiso 1 1 calc GR . . . .
H40C H 0.347797 0.652829 0.230786 0.080 Uiso 1 1 calc GR . . . .
C41 C 0.99551(15) 0.23007(18) 0.26420(13) 0.0593(5) Uani 1 1 d . . . . .
H41 H 0.934527 0.233856 0.230710 0.071 Uiso 1 1 calc R . . . .
C42 C 1.0877(2) 0.1545(2) 0.24265(16) 0.0888(8) Uani 1 1 d . . . . .
H42A H 1.148515 0.148091 0.275265 0.133 Uiso 1 1 calc GR . . . .
H42B H 1.111071 0.182620 0.182104 0.133 Uiso 1 1 calc GR . . . .
H42C H 1.062813 0.084075 0.256718 0.133 Uiso 1 1 calc GR . . . .
C43 C 1.0284(2) 0.3429(2) 0.2384(2) 0.1002(10) Uani 1 1 d . . . . .
H43A H 0.966320 0.390353 0.250116 0.150 Uiso 1 1 calc GR . . . .
H43B H 1.052102 0.368652 0.177799 0.150 Uiso 1 1 calc GR . . . .
H43C H 1.087710 0.342017 0.270595 0.150 Uiso 1 1 calc GR . . . .
C44 C 0.69507(16) 0.0965(2) 0.49652(12) 0.0719(7) Uani 1 1 d . . . . .
H44 H 0.652858 0.131559 0.446147 0.086 Uiso 1 1 calc R . . . .
C45 C 0.6410(3) 0.1375(4) 0.56540(17) 0.1344(16) Uani 1 1 d . . . . .
H45A H 0.672614 0.096085 0.618591 0.202 Uiso 1 1 calc GR . . . .
H45B H 0.563346 0.130172 0.572444 0.202 Uiso 1 1 calc GR . . . .
H45C H 0.651827 0.212818 0.549908 0.202 Uiso 1 1 calc GR . . . .
C46 C 0.6905(2) -0.0263(3) 0.52341(19) 0.1014(10) Uani 1 1 d . . . . .
H46A H 0.727231 -0.051382 0.478263 0.152 Uiso 1 1 calc GR . . . .
H46B H 0.614860 -0.041668 0.533558 0.152 Uiso 1 1 calc GR . . . .
H46C H 0.726558 -0.062992 0.575305 0.152 Uiso 1 1 calc GR . . . .
C47 C 0.82134(13) 0.30180(15) 0.05207(11) 0.0454(4) Uani 1 1 d . . . . .
H47 H 0.838539 0.268290 0.112255 0.054 Uiso 1 1 calc R . . . .
C48 C 0.87149(19) 0.4065(2) 0.0151(2) 0.0897(9) Uani 1 1 d . . . . .
H48A H 0.858649 0.440083 -0.044719 0.135 Uiso 1 1 calc GR . . . .
H48B H 0.949524 0.392985 0.020349 0.135 Uiso 1 1 calc GR . . . .
H48C H 0.838689 0.454173 0.045818 0.135 Uiso 1 1 calc GR . . . .
C49 C 0.87090(17) 0.2249(2) 0.00630(17) 0.0728(6) Uani 1 1 d . . . . .
H49A H 0.836703 0.158287 0.030998 0.109 Uiso 1 1 calc GR . . . .
H49B H 0.948727 0.209673 0.012294 0.109 Uiso 1 1 calc GR . . . .
H49C H 0.859080 0.257244 -0.053783 0.109 Uiso 1 1 calc GR . . . .
C50 C 0.44399(12) 0.27761(13) 0.20949(10) 0.0367(3) Uani 1 1 d . . . . .
H50 H 0.487107 0.275427 0.255457 0.044 Uiso 1 1 calc R . . . .
C51 C 0.34501(16) 0.35707(19) 0.20911(14) 0.0667(6) Uani 1 1 d . . . . .
H51A H 0.367886 0.427638 0.197913 0.100 Uiso 1 1 calc GR . . . .
H51B H 0.302743 0.334143 0.264250 0.100 Uiso 1 1 calc GR . . . .
H51C H 0.300481 0.360745 0.164910 0.100 Uiso 1 1 calc GR . . . .
C52 C 0.4116(2) 0.16602(18) 0.23064(14) 0.0757(7) Uani 1 1 d . . . . .
H52A H 0.369428 0.165236 0.186494 0.114 Uiso 1 1 calc GR . . . .
H52B H 0.367759 0.145486 0.285177 0.114 Uiso 1 1 calc GR . . . .
H52C H 0.476737 0.115438 0.233874 0.114 Uiso 1 1 calc GR . . . .
C53 C 0.72122(12) 0.49857(12) 0.34017(9) 0.0338(3) Uani 1 1 d . . . . .
H53 H 0.747854 0.509070 0.385949 0.041 Uiso 1 1 calc R . . . .
C54 C 0.73680(13) 0.40160(12) 0.33560(9) 0.0354(3) Uani 1 1 d . . . . .
H54 H 0.773443 0.346492 0.378589 0.043 Uiso 1 1 calc R . . . .
C55 C 0.62532(13) 0.55920(12) 0.21952(9) 0.0367(4) Uani 1 1 d . . . . .
H55 H 0.582850 0.612699 0.179612 0.044 Uiso 1 1 calc R . . . .
C56 C 0.64181(13) 0.46251(12) 0.21450(9) 0.0363(3) Uani 1 1 d . . . . .
H56 H 0.611324 0.451110 0.170705 0.044 Uiso 1 1 calc R . . . .
N1 N 0.68385(9) 0.72866(9) 0.34704(7) 0.0290(3) Uani 1 1 d . . . . .
N2 N 0.59236(9) 0.78644(9) 0.22825(7) 0.0274(3) Uani 1 1 d . . . . .
N3 N 0.66702(9) 0.58786(9) 0.28064(7) 0.0290(3) Uani 1 1 d . . . . .
N4 N 0.77647(9) 0.17636(9) 0.32054(7) 0.0288(3) Uani 1 1 d . . . . .
N5 N 0.67758(9) 0.23399(9) 0.20587(7) 0.0291(3) Uani 1 1 d . . . . .
N6 N 0.70209(10) 0.37494(9) 0.27038(7) 0.0297(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
B1 N1 1.4434(19) . ?
B1 N2 1.4475(19) . ?
B1 N3 1.429(2) . ?
B2 N4 1.4462(19) . ?
B2 N5 1.4439(19) . ?
B2 N6 1.430(2) . ?
C1 C2 1.402(2) . ?
C1 C6 1.406(2) . ?
C1 N1 1.4390(18) . ?
C2 C3 1.394(2) . ?
C2 C32 1.523(2) . ?
C3 C4 1.377(3) . ?
C4 C5 1.382(3) . ?
C5 C6 1.395(2) . ?
C6 C29 1.518(2) . ?
C7 C8 1.406(2) . ?
C7 C12 1.405(2) . ?
C7 N2 1.4370(17) . ?
C8 C9 1.391(2) . ?
C8 C35 1.521(2) . ?
C9 C10 1.382(2) . ?
C10 C11 1.374(2) . ?
C11 C12 1.393(2) . ?
C12 C38 1.523(2) . ?
C13 C14 1.397(2) . ?
C13 C18 1.402(2) . ?
C13 N4 1.4361(18) . ?
C14 C15 1.396(2) . ?
C14 C41 1.513(3) . ?
C15 C16 1.375(3) . ?
C16 C17 1.368(3) . ?
C17 C18 1.391(2) . ?
C18 C44 1.515(3) . ?
C19 C20 1.401(2) . ?
C19 C24 1.408(2) . ?
C19 N5 1.4374(17) . ?
C20 C21 1.395(2) . ?
C20 C47 1.522(2) . ?
C21 C22 1.378(2) . ?
C22 C23 1.379(2) . ?
C23 C24 1.391(2) . ?
C24 C50 1.518(2) . ?
C25 C26 1.333(2) . ?
C25 N1 1.4048(19) . ?
C26 N2 1.4084(18) . ?
C27 C28 1.331(2) . ?
C27 N4 1.4056(19) . ?
C28 N5 1.4097(19) . ?
C29 C30 1.525(3) . ?
C29 C31 1.524(3) . ?
C32 C33 1.525(3) . ?
C32 C34 1.539(3) . ?
C35 C36 1.527(3) . ?
C35 C37 1.515(3) . ?
C38 C39 1.524(2) . ?
C38 C40 1.536(2) . ?
C41 C42 1.524(3) . ?
C41 C43 1.528(3) . ?
C44 C45 1.509(3) . ?
C44 C46 1.561(4) . ?
C47 C48 1.518(3) . ?
C47 C49 1.526(3) . ?
C50 C51 1.517(2) . ?
C50 C52 1.521(3) . ?
C53 C54 1.323(2) . ?
C53 N3 1.4201(18) . ?
C54 N6 1.4192(18) . ?
C55 C56 1.323(2) . ?
C55 N3 1.4144(18) . ?
C56 N6 1.4161(18) . ?

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
N1 B1 N2 104.96(12) . . ?
N3 B1 N1 127.75(13) . . ?
N3 B1 N2 127.29(13) . . ?
N5 B2 N4 104.84(12) . . ?
N6 B2 N4 127.13(13) . . ?
N6 B2 N5 128.02(13) . . ?
C2 C1 C6 121.58(14) . . ?
C2 C1 N1 119.76(13) . . ?
C6 C1 N1 118.63(13) . . ?
C1 C2 C32 121.54(14) . . ?
C3 C2 C1 118.06(16) . . ?
C3 C2 C32 120.40(15) . . ?
C4 C3 C2 121.25(17) . . ?
C3 C4 C5 120.03(16) . . ?
C4 C5 C6 121.24(17) . . ?
C1 C6 C29 121.70(14) . . ?
C5 C6 C1 117.82(16) . . ?
C5 C6 C29 120.46(15) . . ?
C8 C7 N2 119.39(12) . . ?
C12 C7 C8 121.23(13) . . ?
C12 C7 N2 119.29(12) . . ?
C7 C8 C35 121.68(13) . . ?
C9 C8 C7 118.02(14) . . ?
C9 C8 C35 120.29(13) . . ?
C10 C9 C8 121.37(14) . . ?
C11 C10 C9 119.84(14) . . ?
C10 C11 C12 121.39(15) . . ?
C7 C12 C38 121.85(13) . . ?
C11 C12 C7 118.09(14) . . ?
C11 C12 C38 120.04(13) . . ?
C14 C13 C18 122.00(14) . . ?
C14 C13 N4 118.81(13) . . ?
C18 C13 N4 119.18(14) . . ?
C13 C14 C41 122.01(14) . . ?
C15 C14 C13 117.64(16) . . ?
C15 C14 C41 120.35(16) . . ?
C16 C15 C14 121.10(19) . . ?
C17 C16 C15 120.20(17) . . ?
C16 C17 C18 121.57(18) . . ?
C13 C18 C44 121.21(15) . . ?
C17 C18 C13 117.47(17) . . ?
C17 C18 C44 121.32(16) . . ?
C20 C19 C24 121.71(13) . . ?
C20 C19 N5 118.68(12) . . ?
C24 C19 N5 119.59(12) . . ?
C19 C20 C47 122.03(13) . . ?
C21 C20 C19 118.03(14) . . ?
C21 C20 C47 119.93(14) . . ?
C22 C21 C20 120.91(15) . . ?
C21 C22 C23 120.34(14) . . ?
C22 C23 C24 121.30(15) . . ?
C19 C24 C50 120.99(13) . . ?
C23 C24 C19 117.66(14) . . ?
C23 C24 C50 121.34(13) . . ?
C26 C25 N1 110.09(12) . . ?
C25 C26 N2 109.83(13) . . ?
C28 C27 N4 109.74(13) . . ?
C27 C28 N5 110.09(13) . . ?
C6 C29 C30 110.70(17) . . ?
C6 C29 C31 112.91(16) . . ?
C31 C29 C30 110.67(16) . . ?
C2 C32 C33 111.16(18) . . ?
C2 C32 C34 111.66(16) . . ?
C33 C32 C34 110.65(19) . . ?
C8 C35 C36 111.98(15) . . ?
C37 C35 C8 111.60(14) . . ?
C37 C35 C36 111.27(17) . . ?
C12 C38 C39 111.94(14) . . ?
C12 C38 C40 110.49(13) . . ?
C39 C38 C40 110.26(14) . . ?
C14 C41 C42 111.45(17) . . ?
C14 C41 C43 111.4(2) . . ?
C42 C41 C43 111.42(19) . . ?
C18 C44 C46 110.35(18) . . ?
C45 C44 C18 113.5(2) . . ?
C45 C44 C46 110.9(2) . . ?
C20 C47 C49 111.57(15) . . ?
C48 C47 C20 111.62(17) . . ?
C48 C47 C49 111.13(18) . . ?
C24 C50 C52 110.43(13) . . ?
C51 C50 C24 113.20(14) . . ?
C51 C50 C52 110.90(17) . . ?
C54 C53 N3 123.84(13) . . ?
C53 C54 N6 123.97(13) . . ?
C56 C55 N3 124.04(13) . . ?
C55 C56 N6 124.05(13) . . ?
C1 N1 B1 132.54(12) . . ?
C25 N1 B1 107.63(12) . . ?
C25 N1 C1 118.27(11) . . ?
C7 N2 B1 134.14(11) . . ?
C26 N2 B1 107.49(11) . . ?
C26 N2 C7 117.43(11) . . ?
C53 N3 B1 124.35(12) . . ?
C55 N3 B1 123.57(12) . . ?
C55 N3 C53 111.94(12) . . ?
C13 N4 B2 131.96(12) . . ?
C27 N4 B2 107.82(11) . . ?
C27 N4 C13 119.27(11) . . ?
C19 N5 B2 133.02(12) . . ?
C28 N5 B2 107.50(12) . . ?
C28 N5 C19 118.28(11) . . ?
C54 N6 B2 124.28(12) . . ?
C56 N6 B2 123.65(12) . . ?
C56 N6 C54 111.86(12) . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2155385'
loop_
_audit_author_name
_audit_author_address
'Yuanting Su'
;Soochow University
China
;
_audit_update_record             
;
2022-02-28 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_audit_creation_date             2022-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H78 B2 N6'
_chemical_formula_sum            'C60 H78 B2 N6'
_chemical_formula_weight         904.90
_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 0.0148 0.0070 '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 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 '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                   10.8314(8)
_cell_length_b                   13.2692(11)
_cell_length_c                   38.304(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.671(3)
_cell_angle_gamma                90
_cell_volume                     5502.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    136(2)
_cell_measurement_theta_max      53.91
_cell_measurement_theta_min      3.07
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            54897
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.972
_diffrn_reflns_theta_min         3.066
_diffrn_ambient_temperature      136.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8321
_reflns_number_total             10036
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         10036
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.079
_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)+(0.0552P)²+2.1059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1377
_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.a Ternary CH refined with riding coordinates:
 C37(H37), C40(H40), C43(H43), C46(H46), C49(H49), C52(H52), C55(H55), C58(H58)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28),
  C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,
 H59C), C60(H60A,H60B,H60C)
;
_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
B1 B 0.56761(16) 0.26231(14) 0.41889(4) 0.0280(4) Uani 1 1 d . . . . .
B2 B 0.68903(16) 0.61306(14) 0.33827(4) 0.0294(4) Uani 1 1 d . . . . .
C1 C 0.33067(14) 0.26667(12) 0.40558(4) 0.0299(3) Uani 1 1 d . . . . .
C2 C 0.28287(14) 0.23806(13) 0.37256(4) 0.0333(4) Uani 1 1 d . . . . .
C3 C 0.17666(15) 0.28663(15) 0.35997(5) 0.0423(4) Uani 1 1 d . . . . .
H3 H 0.142979 0.269301 0.337589 0.051 Uiso 1 1 calc R . . . .
C4 C 0.11964(17) 0.35948(16) 0.37946(5) 0.0507(5) Uani 1 1 d . . . . .
H4 H 0.047660 0.392306 0.370389 0.061 Uiso 1 1 calc R . . . .
C5 C 0.16687(18) 0.38474(15) 0.41208(5) 0.0496(5) Uani 1 1 d . . . . .
H5 H 0.125999 0.434323 0.425408 0.060 Uiso 1 1 calc R . . . .
C6 C 0.27296(16) 0.33927(13) 0.42591(5) 0.0387(4) Uani 1 1 d . . . . .
C7 C 0.77302(14) 0.16840(11) 0.43607(4) 0.0284(3) Uani 1 1 d . . . . .
C8 C 0.83898(14) 0.16354(12) 0.46806(4) 0.0303(3) Uani 1 1 d . . . . .
C9 C 0.96567(15) 0.14509(13) 0.46740(4) 0.0367(4) Uani 1 1 d . . . . .
H9 H 1.012233 0.141103 0.488757 0.044 Uiso 1 1 calc R . . . .
C10 C 1.02444(15) 0.13254(14) 0.43622(5) 0.0408(4) Uani 1 1 d . . . . .
H10 H 1.110978 0.120879 0.436245 0.049 Uiso 1 1 calc R . . . .
C11 C 0.95793(16) 0.13688(13) 0.40509(4) 0.0384(4) Uani 1 1 d . . . . .
H11 H 0.999425 0.127906 0.383801 0.046 Uiso 1 1 calc R . . . .
C12 C 0.83102(15) 0.15415(12) 0.40415(4) 0.0323(3) Uani 1 1 d . . . . .
C13 C 0.44685(15) 0.12849(12) 0.43495(4) 0.0329(4) Uani 1 1 d . . . . .
H13 H 0.377004 0.086730 0.438386 0.040 Uiso 1 1 calc R . . . .
C14 C 0.56250(14) 0.10631(12) 0.44501(4) 0.0330(4) Uani 1 1 d . . . . .
H14 H 0.587606 0.046155 0.456641 0.040 Uiso 1 1 calc R . . . .
C15 C 0.63092(15) 0.54250(12) 0.27580(4) 0.0324(4) Uani 1 1 d . . . . .
C16 C 0.51017(15) 0.52238(13) 0.26363(4) 0.0347(4) Uani 1 1 d . . . . .
C17 C 0.49414(17) 0.44975(14) 0.23760(4) 0.0417(4) Uani 1 1 d . . . . .
H17 H 0.413201 0.435094 0.228813 0.050 Uiso 1 1 calc R . . . .
C18 C 0.59276(19) 0.39900(15) 0.22441(5) 0.0470(5) Uani 1 1 d . . . . .
H18 H 0.579740 0.349713 0.206692 0.056 Uiso 1 1 calc R . . . .
C19 C 0.71071(18) 0.41953(16) 0.23686(5) 0.0484(5) Uani 1 1 d . . . . .
H19 H 0.778333 0.383668 0.227652 0.058 Uiso 1 1 calc R . . . .
C20 C 0.73286(16) 0.49177(14) 0.26267(4) 0.0407(4) Uani 1 1 d . . . . .
C21 C 0.76599(14) 0.76552(12) 0.37891(4) 0.0295(3) Uani 1 1 d . . . . .
C22 C 0.68196(15) 0.78610(13) 0.40509(4) 0.0362(4) Uani 1 1 d . . . . .
C23 C 0.72319(18) 0.84340(14) 0.43358(4) 0.0429(4) Uani 1 1 d . . . . .
H23 H 0.668448 0.857067 0.451922 0.052 Uiso 1 1 calc R . . . .
C24 C 0.84202(18) 0.88066(14) 0.43564(4) 0.0438(4) Uani 1 1 d . . . . .
H24 H 0.867470 0.921893 0.454805 0.053 Uiso 1 1 calc R . . . .
C25 C 0.92386(16) 0.85807(13) 0.40989(4) 0.0396(4) Uani 1 1 d . . . . .
H25 H 1.005907 0.883243 0.411725 0.048 Uiso 1 1 calc R . . . .
C26 C 0.88873(15) 0.79930(13) 0.38136(4) 0.0333(4) Uani 1 1 d . . . . .
C27 C 0.66377(16) 0.71972(13) 0.29095(4) 0.0366(4) Uani 1 1 d . . . . .
H27 H 0.644597 0.744171 0.268124 0.044 Uiso 1 1 calc R . . . .
C28 C 0.70606(16) 0.77550(13) 0.31758(4) 0.0370(4) Uani 1 1 d . . . . .
H28 H 0.721606 0.845882 0.316586 0.044 Uiso 1 1 calc R . . . .
C29 C 0.54710(18) 0.38041(15) 0.37006(5) 0.0496(5) Uani 1 1 d . . . . .
H29 H 0.479466 0.340184 0.362053 0.059 Uiso 1 1 calc R . . . .
C30 C 0.58272(18) 0.45462(15) 0.34993(5) 0.0507(5) Uani 1 1 d . . . . .
H30 H 0.540485 0.463575 0.328069 0.061 Uiso 1 1 calc R . . . .
C31 C 0.70308(13) 0.42034(11) 0.41283(4) 0.0263(3) Uani 1 1 d . . . . .
C32 C 0.74431(13) 0.49772(11) 0.39049(4) 0.0271(3) Uani 1 1 d . . . . .
C33 C 0.85076(14) 0.55009(12) 0.39994(4) 0.0296(3) Uani 1 1 d . . . . .
H33 H 0.884178 0.596704 0.383935 0.036 Uiso 1 1 calc R . . . .
C34 C 0.90973(14) 0.53613(12) 0.43220(4) 0.0331(4) Uani 1 1 d . . . . .
H34 H 0.980981 0.574551 0.438472 0.040 Uiso 1 1 calc R . . . .
C35 C 0.86448(15) 0.46643(13) 0.45502(4) 0.0353(4) Uani 1 1 d . . . . .
H35 H 0.903030 0.457513 0.477402 0.042 Uiso 1 1 calc R . . . .
C36 C 0.76194(15) 0.40896(12) 0.44520(4) 0.0314(3) Uani 1 1 d . . . . .
H36 H 0.731429 0.360637 0.461084 0.038 Uiso 1 1 calc R . . . .
C37 C 0.34228(16) 0.15564(14) 0.35127(4) 0.0393(4) Uani 1 1 d . . . . .
H37 H 0.425217 0.140781 0.362221 0.047 Uiso 1 1 calc R . . . .
C38 C 0.26528(19) 0.05911(15) 0.35246(5) 0.0515(5) Uani 1 1 d . . . . .
H38A H 0.254024 0.039536 0.376830 0.077 Uiso 1 1 calc GR . . . .
H38B H 0.308060 0.005014 0.340272 0.077 Uiso 1 1 calc GR . . . .
H38C H 0.184442 0.070934 0.341036 0.077 Uiso 1 1 calc GR . . . .
C39 C 0.3614(2) 0.18632(18) 0.31325(5) 0.0580(6) Uani 1 1 d . . . . .
H39A H 0.281157 0.199822 0.301733 0.087 Uiso 1 1 calc GR . . . .
H39B H 0.402866 0.131561 0.301035 0.087 Uiso 1 1 calc GR . . . .
H39C H 0.412552 0.247204 0.312656 0.087 Uiso 1 1 calc GR . . . .
C40 C 0.31972(19) 0.36567(16) 0.46251(5) 0.0500(5) Uani 1 1 d . . . . .
H40 H 0.398433 0.327801 0.466969 0.060 Uiso 1 1 calc R . . . .
C41 C 0.2280(2) 0.3310(2) 0.48951(5) 0.0676(6) Uani 1 1 d . . . . .
H41A H 0.148004 0.363651 0.484870 0.101 Uiso 1 1 calc GR . . . .
H41B H 0.258945 0.349394 0.512948 0.101 Uiso 1 1 calc GR . . . .
H41C H 0.218018 0.257701 0.488059 0.101 Uiso 1 1 calc GR . . . .
C42 C 0.3486(3) 0.4769(2) 0.46609(7) 0.0840(8) Uani 1 1 d . . . . .
H42A H 0.412576 0.495365 0.449692 0.126 Uiso 1 1 calc GR . . . .
H42B H 0.378156 0.491135 0.490013 0.126 Uiso 1 1 calc GR . . . .
H42C H 0.273711 0.516257 0.460898 0.126 Uiso 1 1 calc GR . . . .
C43 C 0.75983(17) 0.15349(13) 0.36930(4) 0.0383(4) Uani 1 1 d . . . . .
H43 H 0.679086 0.187513 0.373300 0.046 Uiso 1 1 calc R . . . .
C44 C 0.7304(3) 0.04898(18) 0.35757(7) 0.0854(9) Uani 1 1 d . . . . .
H44A H 0.807018 0.013697 0.352174 0.128 Uiso 1 1 calc GR . . . .
H44B H 0.676300 0.051456 0.336629 0.128 Uiso 1 1 calc GR . . . .
H44C H 0.688543 0.013012 0.376179 0.128 Uiso 1 1 calc GR . . . .
C45 C 0.8218(3) 0.2123(3) 0.34177(6) 0.1278(17) Uani 1 1 d . . . . .
H45A H 0.846220 0.278351 0.351099 0.192 Uiso 1 1 calc GR . . . .
H45B H 0.764623 0.221430 0.321706 0.192 Uiso 1 1 calc GR . . . .
H45C H 0.895222 0.175891 0.334360 0.192 Uiso 1 1 calc GR . . . .
C46 C 0.77779(16) 0.17733(13) 0.50302(4) 0.0357(4) Uani 1 1 d . . . . .
H46 H 0.690949 0.200249 0.498306 0.043 Uiso 1 1 calc R . . . .
C47 C 0.77313(19) 0.07764(15) 0.52304(5) 0.0473(5) Uani 1 1 d . . . . .
H47A H 0.727452 0.027619 0.508971 0.071 Uiso 1 1 calc GR . . . .
H47B H 0.731566 0.088072 0.545139 0.071 Uiso 1 1 calc GR . . . .
H47C H 0.857399 0.053411 0.527837 0.071 Uiso 1 1 calc GR . . . .
C48 C 0.84330(19) 0.25743(14) 0.52560(4) 0.0455(4) Uani 1 1 d . . . . .
H48A H 0.927618 0.235120 0.531475 0.068 Uiso 1 1 calc GR . . . .
H48B H 0.798034 0.267386 0.547111 0.068 Uiso 1 1 calc GR . . . .
H48C H 0.846175 0.321057 0.512655 0.068 Uiso 1 1 calc GR . . . .
C49 C 0.39822(16) 0.57658(14) 0.27763(5) 0.0409(4) Uani 1 1 d . . . . .
H49 H 0.427223 0.621289 0.297227 0.049 Uiso 1 1 calc R . . . .
C50 C 0.30281(18) 0.50318(18) 0.29194(6) 0.0603(6) Uani 1 1 d . . . . .
H50A H 0.270063 0.460643 0.272913 0.090 Uiso 1 1 calc GR . . . .
H50B H 0.235145 0.541309 0.302074 0.090 Uiso 1 1 calc GR . . . .
H50C H 0.342217 0.460667 0.309972 0.090 Uiso 1 1 calc GR . . . .
C51 C 0.3372(2) 0.64297(16) 0.24938(6) 0.0581(5) Uani 1 1 d . . . . .
H51A H 0.398310 0.690119 0.240413 0.087 Uiso 1 1 calc GR . . . .
H51B H 0.269090 0.680849 0.259377 0.087 Uiso 1 1 calc GR . . . .
H51C H 0.305211 0.600451 0.230253 0.087 Uiso 1 1 calc GR . . . .
C52 C 0.86443(17) 0.51529(19) 0.27536(5) 0.0559(5) Uani 1 1 d . . . . .
H52 H 0.859727 0.558890 0.296576 0.067 Uiso 1 1 calc R . . . .
C53 C 0.9359(3) 0.4223(3) 0.28528(12) 0.1400(19) Uani 1 1 d . . . . .
H53A H 0.890374 0.383882 0.302571 0.210 Uiso 1 1 calc GR . . . .
H53B H 1.016784 0.441571 0.295274 0.210 Uiso 1 1 calc GR . . . .
H53C H 0.947149 0.380684 0.264480 0.210 Uiso 1 1 calc GR . . . .
C54 C 0.9354(2) 0.5720(2) 0.24832(9) 0.0953(10) Uani 1 1 d . . . . .
H54A H 0.946371 0.528862 0.227876 0.143 Uiso 1 1 calc GR . . . .
H54B H 1.016443 0.591290 0.258213 0.143 Uiso 1 1 calc GR . . . .
H54C H 0.889457 0.632688 0.241304 0.143 Uiso 1 1 calc GR . . . .
C55 C 0.54850(17) 0.75130(16) 0.40203(6) 0.0513(5) Uani 1 1 d . . . . .
H55 H 0.544631 0.692818 0.385571 0.062 Uiso 1 1 calc R . . . .
C56 C 0.4985(3) 0.7167(3) 0.43670(9) 0.1119(13) Uani 1 1 d . . . . .
H56A H 0.556812 0.669268 0.447842 0.168 Uiso 1 1 calc GR . . . .
H56B H 0.418681 0.683289 0.432647 0.168 Uiso 1 1 calc GR . . . .
H56C H 0.487880 0.775090 0.451970 0.168 Uiso 1 1 calc GR . . . .
C57 C 0.4675(2) 0.8343(2) 0.38671(8) 0.0835(8) Uani 1 1 d . . . . .
H57A H 0.467470 0.891811 0.402774 0.125 Uiso 1 1 calc GR . . . .
H57B H 0.382929 0.809170 0.383236 0.125 Uiso 1 1 calc GR . . . .
H57C H 0.499613 0.855636 0.364232 0.125 Uiso 1 1 calc GR . . . .
C58 C 0.98251(16) 0.77308(16) 0.35388(5) 0.0457(5) Uani 1 1 d . . . . .
H58 H 0.944486 0.721030 0.338045 0.055 Uiso 1 1 calc R . . . .
C59 C 1.10096(18) 0.72825(19) 0.37028(6) 0.0615(6) Uani 1 1 d . . . . .
H59A H 1.142918 0.779301 0.384806 0.092 Uiso 1 1 calc GR . . . .
H59B H 1.155620 0.706638 0.351758 0.092 Uiso 1 1 calc GR . . . .
H59C H 1.080108 0.670135 0.384753 0.092 Uiso 1 1 calc GR . . . .
C60 C 1.0132(2) 0.8652(2) 0.33162(6) 0.0769(8) Uani 1 1 d . . . . .
H60A H 0.937963 0.889167 0.319419 0.115 Uiso 1 1 calc GR . . . .
H60B H 1.074589 0.846592 0.314488 0.115 Uiso 1 1 calc GR . . . .
H60C H 1.046506 0.918911 0.346736 0.115 Uiso 1 1 calc GR . . . .
N1 N 0.44406(11) 0.22277(10) 0.41854(3) 0.0289(3) Uani 1 1 d . . . . .
N2 N 0.64191(11) 0.18543(10) 0.43581(3) 0.0291(3) Uani 1 1 d . . . . .
N3 N 0.60279(11) 0.35682(10) 0.40267(3) 0.0287(3) Uani 1 1 d . . . . .
N4 N 0.65184(12) 0.61934(10) 0.30177(3) 0.0326(3) Uani 1 1 d . . . . .
N5 N 0.72439(12) 0.71483(10) 0.34747(3) 0.0320(3) Uani 1 1 d . . . . .
N6 N 0.67959(12) 0.52170(10) 0.35876(3) 0.0308(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
B1 N1 1.437(2) . ?
B1 N2 1.441(2) . ?
B1 N3 1.455(2) . ?
B2 N4 1.446(2) . ?
B2 N5 1.445(2) . ?
B2 N6 1.449(2) . ?
C1 C2 1.405(2) . ?
C1 C6 1.398(2) . ?
C1 N1 1.4347(19) . ?
C2 C3 1.393(2) . ?
C2 C37 1.518(2) . ?
C3 C4 1.379(3) . ?
C4 C5 1.378(3) . ?
C5 C6 1.389(3) . ?
C6 C40 1.518(2) . ?
C7 C8 1.402(2) . ?
C7 C12 1.404(2) . ?
C7 N2 1.4377(19) . ?
C8 C9 1.395(2) . ?
C8 C46 1.523(2) . ?
C9 C10 1.380(2) . ?
C10 C11 1.376(2) . ?
C11 C12 1.393(2) . ?
C12 C43 1.522(2) . ?
C13 C14 1.333(2) . ?
C13 N1 1.400(2) . ?
C14 N2 1.409(2) . ?
C15 C16 1.401(2) . ?
C15 C20 1.399(2) . ?
C15 N4 1.438(2) . ?
C16 C17 1.394(2) . ?
C16 C49 1.521(2) . ?
C17 C18 1.372(3) . ?
C18 C19 1.378(3) . ?
C19 C20 1.393(3) . ?
C20 C52 1.525(2) . ?
C21 C22 1.401(2) . ?
C21 C26 1.404(2) . ?
C21 N5 1.4402(19) . ?
C22 C23 1.393(2) . ?
C22 C55 1.519(2) . ?
C23 C24 1.379(3) . ?
C24 C25 1.378(3) . ?
C25 C26 1.387(2) . ?
C26 C58 1.524(2) . ?
C27 C28 1.331(2) . ?
C27 N4 1.402(2) . ?
C28 N5 1.409(2) . ?
C29 C30 1.315(2) . ?
C29 N3 1.407(2) . ?
C30 N6 1.410(2) . ?
C31 C32 1.417(2) . ?
C31 C36 1.386(2) . ?
C31 N3 1.4204(19) . ?
C32 C33 1.385(2) . ?
C32 N6 1.4214(19) . ?
C33 C34 1.387(2) . ?
C34 C35 1.373(2) . ?
C35 C36 1.390(2) . ?
C37 C38 1.530(3) . ?
C37 C39 1.532(3) . ?
C40 C41 1.526(3) . ?
C40 C42 1.514(3) . ?
C43 C44 1.489(3) . ?
C43 C45 1.487(3) . ?
C46 C47 1.530(2) . ?
C46 C48 1.531(2) . ?
C49 C50 1.533(3) . ?
C49 C51 1.530(3) . ?
C52 C53 1.499(4) . ?
C52 C54 1.509(3) . ?
C55 C56 1.520(3) . ?
C55 C57 1.516(3) . ?
C58 C59 1.532(3) . ?
C58 C60 1.533(3) . ?

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
N1 B1 N2 104.68(13) . . ?
N1 B1 N3 124.47(14) . . ?
N2 B1 N3 130.70(14) . . ?
N4 B2 N6 123.34(14) . . ?
N5 B2 N4 104.26(13) . . ?
N5 B2 N6 132.26(14) . . ?
C2 C1 N1 119.40(14) . . ?
C6 C1 C2 121.92(15) . . ?
C6 C1 N1 118.65(14) . . ?
C1 C2 C37 121.83(14) . . ?
C3 C2 C1 117.76(15) . . ?
C3 C2 C37 120.40(15) . . ?
C4 C3 C2 121.04(17) . . ?
C5 C4 C3 120.10(17) . . ?
C4 C5 C6 121.41(18) . . ?
C1 C6 C40 122.08(16) . . ?
C5 C6 C1 117.75(16) . . ?
C5 C6 C40 120.13(16) . . ?
C8 C7 C12 121.71(14) . . ?
C8 C7 N2 119.45(13) . . ?
C12 C7 N2 118.82(13) . . ?
C7 C8 C46 122.65(14) . . ?
C9 C8 C7 117.96(14) . . ?
C9 C8 C46 119.39(14) . . ?
C10 C9 C8 121.06(15) . . ?
C11 C10 C9 120.12(15) . . ?
C10 C11 C12 121.36(15) . . ?
C7 C12 C43 122.45(14) . . ?
C11 C12 C7 117.78(14) . . ?
C11 C12 C43 119.74(15) . . ?
C14 C13 N1 109.57(14) . . ?
C13 C14 N2 109.80(14) . . ?
C16 C15 N4 119.47(15) . . ?
C20 C15 C16 121.84(15) . . ?
C20 C15 N4 118.67(14) . . ?
C15 C16 C49 122.59(15) . . ?
C17 C16 C15 117.72(16) . . ?
C17 C16 C49 119.69(15) . . ?
C18 C17 C16 121.39(17) . . ?
C17 C18 C19 119.97(17) . . ?
C18 C19 C20 121.37(18) . . ?
C15 C20 C52 121.80(16) . . ?
C19 C20 C15 117.70(16) . . ?
C19 C20 C52 120.49(17) . . ?
C22 C21 C26 121.60(14) . . ?
C22 C21 N5 119.72(14) . . ?
C26 C21 N5 118.53(14) . . ?
C21 C22 C55 121.49(15) . . ?
C23 C22 C21 117.85(15) . . ?
C23 C22 C55 120.61(16) . . ?
C24 C23 C22 121.20(16) . . ?
C25 C24 C23 119.99(16) . . ?
C24 C25 C26 121.25(16) . . ?
C21 C26 C58 122.01(14) . . ?
C25 C26 C21 118.02(15) . . ?
C25 C26 C58 119.97(15) . . ?
C28 C27 N4 109.55(14) . . ?
C27 C28 N5 110.02(15) . . ?
C30 C29 N3 124.17(16) . . ?
C29 C30 N6 124.15(15) . . ?
C32 C31 N3 121.09(13) . . ?
C36 C31 C32 118.32(14) . . ?
C36 C31 N3 120.58(13) . . ?
C31 C32 N6 121.49(13) . . ?
C33 C32 C31 118.69(13) . . ?
C33 C32 N6 119.82(13) . . ?
C32 C33 C34 121.61(15) . . ?
C35 C34 C33 119.58(14) . . ?
C34 C35 C36 119.64(14) . . ?
C31 C36 C35 121.71(15) . . ?
C2 C37 C38 110.31(14) . . ?
C2 C37 C39 112.98(16) . . ?
C38 C37 C39 109.87(15) . . ?
C6 C40 C41 110.49(16) . . ?
C42 C40 C6 111.79(19) . . ?
C42 C40 C41 111.67(18) . . ?
C44 C43 C12 111.62(15) . . ?
C45 C43 C12 113.05(16) . . ?
C45 C43 C44 111.8(2) . . ?
C8 C46 C47 111.00(14) . . ?
C8 C46 C48 111.94(14) . . ?
C47 C46 C48 109.79(14) . . ?
C16 C49 C50 112.23(16) . . ?
C16 C49 C51 110.79(15) . . ?
C51 C49 C50 109.68(16) . . ?
C53 C52 C20 112.5(2) . . ?
C53 C52 C54 108.4(2) . . ?
C54 C52 C20 111.92(18) . . ?
C22 C55 C56 112.76(19) . . ?
C57 C55 C22 110.37(17) . . ?
C57 C55 C56 109.9(2) . . ?
C26 C58 C59 111.88(15) . . ?
C26 C58 C60 111.19(18) . . ?
C59 C58 C60 110.21(17) . . ?
C1 N1 B1 129.98(13) . . ?
C13 N1 B1 108.31(13) . . ?
C13 N1 C1 121.68(13) . . ?
C7 N2 B1 130.75(13) . . ?
C14 N2 B1 107.64(12) . . ?
C14 N2 C7 119.43(13) . . ?
C29 N3 B1 117.40(13) . . ?
C29 N3 C31 114.58(12) . . ?
C31 N3 B1 127.02(12) . . ?
C15 N4 B2 131.44(14) . . ?
C27 N4 B2 108.35(13) . . ?
C27 N4 C15 118.91(13) . . ?
C21 N5 B2 135.62(13) . . ?
C28 N5 B2 107.82(13) . . ?
C28 N5 C21 116.48(13) . . ?
C30 N6 B2 117.53(13) . . ?
C30 N6 C32 114.13(13) . . ?
C32 N6 B2 127.54(13) . . ?

_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_1radicalcation
_database_code_depnum_ccdc_archive 'CCDC 2155384'
loop_
_audit_author_name
_audit_author_address
'Yuanting Su'
;Soochow University
China
;
_audit_update_record             
;
2022-02-28 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_audit_creation_date             2022-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H38 B N3), F6 Sb'
_chemical_formula_sum            'C56 H76 B2 F6 N6 Sb'
_chemical_formula_weight         1090.59
_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 0.0148 0.0070 '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 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.0887 4.4825 '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                   10.4503(9)
_cell_length_b                   13.9363(12)
_cell_length_c                   22.1346(19)
_cell_angle_alpha                97.006(2)
_cell_angle_beta                 103.374(2)
_cell_angle_gamma                109.486(2)
_cell_volume                     2886.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      53.92
_cell_measurement_theta_min      4.06
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.598
_exptl_absorpt_coefficient_mu    2.868
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'bluwise purple'
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44616
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.952
_diffrn_reflns_theta_min         1.828
_diffrn_ambient_temperature      140.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10127
_reflns_number_total             10281
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10281
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.115
_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)+(0.0739P)²+2.5043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1304
_refine_special_details          ?
_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. Restrained distances
 C17-C19A \\sim C19-C17
 with sigma of 0.02
 C18-C17 \\sim C18A-C17
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C19 \\sim C19A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C18 \\sim C18A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Rigid body (RIGU) restrains
 C17, C19, C19A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C17, C18, C18A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(H17)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(H17A)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=FVAR(1)
6.a Riding coordinates:
 C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F)
6.b Ternary CH refined with riding coordinates:
 C17(H17A), C17(H17), C20(H20), C23(H23), C26(H26), C45(H45), C48(H48),
 C51(H51), C54(H54)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C31(H31), C32(H32), C33(H33), C37(H37), C38(H38), C39(H39),
  C41(H41), C42(H42), C43(H43), C44(H44)
6.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   mixed
_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
B1 B 0.0657(3) 0.1641(2) 0.10968(13) 0.0149(5) Uani 1 1 d . . . . .
B2 B 0.9039(3) 0.6404(2) 0.43294(13) 0.0179(5) Uani 1 1 d . . . . .
C1 C 0.0837(3) 0.32195(18) 0.05649(11) 0.0162(5) Uani 1 1 d . . . . .
C2 C -0.0554(3) 0.2999(2) 0.01842(12) 0.0204(5) Uani 1 1 d . . . . .
C3 C -0.0713(3) 0.3425(2) -0.03511(14) 0.0286(6) Uani 1 1 d . . . . .
H3 H -0.163728 0.328257 -0.061910 0.034 Uiso 1 1 calc R . . . .
C4 C 0.0459(4) 0.4054(3) -0.04979(14) 0.0337(7) Uani 1 1 d . . . . .
H4 H 0.033622 0.433033 -0.086950 0.040 Uiso 1 1 calc R . . . .
C5 C 0.1809(3) 0.4283(2) -0.01058(14) 0.0302(6) Uani 1 1 d . . . . .
H5 H 0.260338 0.472673 -0.020882 0.036 Uiso 1 1 calc R . . . .
C6 C 0.2032(3) 0.38776(19) 0.04361(12) 0.0207(5) Uani 1 1 d . . . . .
C7 C 0.0216(2) 0.06341(18) 0.20004(11) 0.0147(4) Uani 1 1 d . . . . .
C8 C -0.1207(3) 0.02248(19) 0.20019(12) 0.0188(5) Uani 1 1 d . . . . .
C9 C -0.1644(3) -0.0666(2) 0.22442(13) 0.0246(5) Uani 1 1 d . . . . .
H9 H -0.260060 -0.096174 0.225045 0.029 Uiso 1 1 calc R . . . .
C10 C -0.0699(3) -0.1130(2) 0.24770(14) 0.0282(6) Uani 1 1 d . . . . .
H10 H -0.101890 -0.174350 0.263509 0.034 Uiso 1 1 calc R . . . .
C11 C 0.0698(3) -0.0707(2) 0.24809(13) 0.0252(5) Uani 1 1 d . . . . .
H11 H 0.133188 -0.103273 0.264155 0.030 Uiso 1 1 calc R . . . .
C12 C 0.1195(3) 0.01968(19) 0.22510(12) 0.0182(5) Uani 1 1 d . . . . .
C13 C 0.1218(3) 0.32394(19) 0.17132(12) 0.0174(5) Uani 1 1 d . . . . .
H13 H 0.146491 0.396791 0.184885 0.021 Uiso 1 1 calc R . . . .
C14 C 0.1010(2) 0.25409(18) 0.20856(11) 0.0168(5) Uani 1 1 d . . . . .
H14 H 0.108569 0.270305 0.252503 0.020 Uiso 1 1 calc R . . . .
C15 C 0.0670(3) 0.10057(19) -0.00125(12) 0.0186(5) Uani 1 1 d . . . . .
H15 H 0.114037 0.170903 -0.003160 0.022 Uiso 1 1 calc R . . . .
C16 C 0.0367(3) 0.02457(19) -0.05232(12) 0.0185(5) Uani 1 1 d . . . . .
H16 H 0.063556 0.043461 -0.088669 0.022 Uiso 1 1 calc R . . . .
C17 C -0.1848(3) 0.2344(2) 0.03523(13) 0.0238(5) Uani 1 1 d D U . . .
H17A H -0.152409 0.210957 0.074923 0.029 Uiso 0.711(12) 1 calc R . P A 1
H17 H -0.158891 0.182224 0.057367 0.029 Uiso 0.289(12) 1 calc R . P A -1
C18 C -0.2768(6) 0.1373(4) -0.0183(2) 0.0340(12) Uani 0.711(12) 1 d D U P A 1
H18A H -0.280637 0.156393 -0.059701 0.051 Uiso 0.711(12) 1 calc GR . P A 1
H18B H -0.372953 0.109738 -0.014157 0.051 Uiso 0.711(12) 1 calc GR . P A 1
H18C H -0.235207 0.083926 -0.015216 0.051 Uiso 0.711(12) 1 calc GR . P A 1
C18A C -0.3171(15) 0.1737(15) -0.0214(6) 0.049(4) Uani 0.289(12) 1 d D U P A -1
H18D H -0.398563 0.188124 -0.014173 0.073 Uiso 0.289(12) 1 d R . P A -1
H18E H -0.337123 0.098884 -0.026213 0.073 Uiso 0.289(12) 1 d R . P A -1
H18F H -0.299603 0.195414 -0.060213 0.073 Uiso 0.289(12) 1 d R . P A -1
C19 C -0.2728(7) 0.2983(5) 0.0475(4) 0.0456(16) Uani 0.711(12) 1 d D U P A 1
H19A H -0.218204 0.354567 0.085278 0.068 Uiso 0.711(12) 1 calc GR . P A 1
H19B H -0.360254 0.253218 0.054532 0.068 Uiso 0.711(12) 1 calc GR . P A 1
H19C H -0.296641 0.328203 0.010636 0.068 Uiso 0.711(12) 1 calc GR . P A 1
C19A C -0.2224(15) 0.3039(9) 0.0829(8) 0.036(3) Uani 0.289(12) 1 d D U P A -1
H19D H -0.175956 0.302884 0.126595 0.054 Uiso 0.289(12) 1 d R . P A -1
H19E H -0.325476 0.277294 0.075445 0.054 Uiso 0.289(12) 1 d R . P A -1
H19F H -0.189886 0.375554 0.076735 0.054 Uiso 0.289(12) 1 d R . P A -1
C20 C 0.3521(3) 0.4121(2) 0.08639(14) 0.0269(6) Uani 1 1 d . . . . .
H20 H 0.345447 0.410254 0.130606 0.032 Uiso 1 1 calc R . . . .
C21 C 0.4085(3) 0.3291(3) 0.06708(18) 0.0431(8) Uani 1 1 d . . . . .
H21A H 0.349185 0.261933 0.073111 0.065 Uiso 1 1 calc GR . . . .
H21B H 0.506322 0.348652 0.093459 0.065 Uiso 1 1 calc GR . . . .
H21C H 0.406103 0.323401 0.022235 0.065 Uiso 1 1 calc GR . . . .
C22 C 0.4564(3) 0.5206(3) 0.08822(16) 0.0391(7) Uani 1 1 d . . . . .
H22A H 0.477455 0.521514 0.047345 0.059 Uiso 1 1 calc GR . . . .
H22B H 0.544252 0.537544 0.122323 0.059 Uiso 1 1 calc GR . . . .
H22C H 0.414128 0.572236 0.096148 0.059 Uiso 1 1 calc GR . . . .
C23 C -0.2256(3) 0.0724(2) 0.17521(14) 0.0262(6) Uani 1 1 d . . . . .
H23 H -0.175958 0.131751 0.157252 0.031 Uiso 1 1 calc R . . . .
C24 C -0.3546(3) -0.0037(3) 0.12189(16) 0.0412(8) Uani 1 1 d . . . . .
H24A H -0.323427 -0.027680 0.086466 0.062 Uiso 1 1 calc GR . . . .
H24B H -0.419169 0.031529 0.107110 0.062 Uiso 1 1 calc GR . . . .
H24C H -0.404011 -0.063631 0.137958 0.062 Uiso 1 1 calc GR . . . .
C25 C -0.2718(3) 0.1169(3) 0.22924(16) 0.0386(7) Uani 1 1 d . . . . .
H25A H -0.325132 0.059802 0.246310 0.058 Uiso 1 1 calc GR . . . .
H25B H -0.332184 0.154357 0.213028 0.058 Uiso 1 1 calc GR . . . .
H25C H -0.187880 0.164939 0.263047 0.058 Uiso 1 1 calc GR . . . .
C26 C 0.2741(3) 0.0676(2) 0.22691(13) 0.0219(5) Uani 1 1 d . . . . .
H26 H 0.294488 0.141249 0.222324 0.026 Uiso 1 1 calc R . . . .
C27 C 0.3009(3) 0.0097(3) 0.17069(15) 0.0348(7) Uani 1 1 d . . . . .
H27A H 0.276463 -0.063900 0.172672 0.052 Uiso 1 1 calc GR . . . .
H27B H 0.401276 0.040812 0.172667 0.052 Uiso 1 1 calc GR . . . .
H27C H 0.242197 0.015132 0.130752 0.052 Uiso 1 1 calc GR . . . .
C28 C 0.3758(3) 0.0697(3) 0.28990(14) 0.0318(6) Uani 1 1 d . . . . .
H28A H 0.351039 0.100687 0.325530 0.048 Uiso 1 1 calc GR . . . .
H28B H 0.473369 0.111493 0.291668 0.048 Uiso 1 1 calc GR . . . .
H28C H 0.367793 -0.001554 0.292721 0.048 Uiso 1 1 calc GR . . . .
C29 C 0.7087(3) 0.51697(19) 0.32973(12) 0.0187(5) Uani 1 1 d . . . . .
C30 C 0.7622(3) 0.4912(2) 0.28008(13) 0.0244(5) Uani 1 1 d . . . . .
C31 C 0.6813(3) 0.3970(2) 0.23620(14) 0.0306(6) Uani 1 1 d . . . . .
H31 H 0.715392 0.376835 0.202460 0.037 Uiso 1 1 calc R . . . .
C32 C 0.5533(3) 0.3331(2) 0.24093(14) 0.0317(6) Uani 1 1 d . . . . .
H32 H 0.499715 0.269495 0.210460 0.038 Uiso 1 1 calc R . . . .
C33 C 0.5022(3) 0.3609(2) 0.28987(14) 0.0288(6) Uani 1 1 d . . . . .
H33 H 0.413197 0.316251 0.292373 0.035 Uiso 1 1 calc R . . . .
C34 C 0.5786(3) 0.4530(2) 0.33543(12) 0.0217(5) Uani 1 1 d . . . . .
C35 C 1.0750(3) 0.82324(18) 0.50439(12) 0.0183(5) Uani 1 1 d . . . . .
C36 C 1.2139(3) 0.84510(19) 0.50013(13) 0.0223(5) Uani 1 1 d . . . . .
C37 C 1.3238(3) 0.9191(2) 0.54929(14) 0.0278(6) Uani 1 1 d . . . . .
H37 H 1.418649 0.935414 0.547706 0.033 Uiso 1 1 calc R . . . .
C38 C 1.2991(3) 0.9699(2) 0.60065(14) 0.0301(6) Uani 1 1 d . . . . .
H38 H 1.376105 1.021496 0.633147 0.036 Uiso 1 1 calc R . . . .
C39 C 1.1628(3) 0.9454(2) 0.60447(13) 0.0264(6) Uani 1 1 d . . . . .
H39 H 1.146728 0.979906 0.640056 0.032 Uiso 1 1 calc R . . . .
C40 C 1.0473(3) 0.87052(19) 0.55687(12) 0.0202(5) Uani 1 1 d . . . . .
C41 C 0.7772(3) 0.7063(2) 0.36381(12) 0.0220(5) Uani 1 1 d . . . . .
H41 H 0.709220 0.711471 0.328805 0.026 Uiso 1 1 calc R . . . .
C42 C 0.8744(3) 0.7873(2) 0.40950(12) 0.0212(5) Uani 1 1 d . . . . .
H42 H 0.885473 0.858236 0.411823 0.025 Uiso 1 1 calc R . . . .
C43 C 0.9189(3) 0.4652(2) 0.43883(12) 0.0249(6) Uani 1 1 d . . . . .
H43 H 0.861689 0.439082 0.395842 0.030 Uiso 1 1 calc R . . . .
C44 C 0.9632(3) 0.4002(2) 0.47038(13) 0.0255(6) Uani 1 1 d . . . . .
H44 H 0.936634 0.330205 0.448742 0.031 Uiso 1 1 calc R . . . .
C45 C 0.9017(3) 0.5611(2) 0.27330(15) 0.0329(7) Uani 1 1 d . . . . .
H45 H 0.939723 0.625624 0.307674 0.039 Uiso 1 1 calc R . . . .
C46 C 0.8806(4) 0.5941(3) 0.20942(18) 0.0508(10) Uani 1 1 d . . . . .
H46A H 0.848265 0.532732 0.174800 0.076 Uiso 1 1 calc GR . . . .
H46B H 0.970652 0.644603 0.207925 0.076 Uiso 1 1 calc GR . . . .
H46C H 0.809367 0.626080 0.204631 0.076 Uiso 1 1 calc GR . . . .
C47 C 1.0107(4) 0.5095(4) 0.2822(3) 0.0681(13) Uani 1 1 d . . . . .
H47A H 1.025303 0.491984 0.324180 0.102 Uiso 1 1 calc GR . . . .
H47B H 1.100695 0.557720 0.279095 0.102 Uiso 1 1 calc GR . . . .
H47C H 0.976059 0.445826 0.249132 0.102 Uiso 1 1 calc GR . . . .
C48 C 0.5223(3) 0.4794(2) 0.39011(14) 0.0292(6) Uani 1 1 d . . . . .
H48 H 0.585535 0.551506 0.414648 0.035 Uiso 1 1 calc R . . . .
C49 C 0.3718(3) 0.4774(3) 0.36633(17) 0.0378(7) Uani 1 1 d . . . . .
H49A H 0.370255 0.525247 0.337404 0.057 Uiso 1 1 calc GR . . . .
H49B H 0.341523 0.499292 0.402632 0.057 Uiso 1 1 calc GR . . . .
H49C H 0.307092 0.406580 0.343720 0.057 Uiso 1 1 calc GR . . . .
C50 C 0.5286(4) 0.4045(3) 0.43463(16) 0.0449(8) Uani 1 1 d . . . . .
H50A H 0.471902 0.332692 0.410875 0.067 Uiso 1 1 calc GR . . . .
H50B H 0.490650 0.420923 0.469386 0.067 Uiso 1 1 calc GR . . . .
H50C H 0.627293 0.411734 0.452218 0.067 Uiso 1 1 calc GR . . . .
C51 C 0.8984(3) 0.8392(2) 0.56374(13) 0.0235(5) Uani 1 1 d . . . . .
H51 H 0.834104 0.778645 0.528119 0.028 Uiso 1 1 calc R . . . .
C52 C 0.8432(4) 0.9280(3) 0.55913(17) 0.0372(7) Uani 1 1 d . . . . .
H52A H 0.901301 0.986850 0.595118 0.056 Uiso 1 1 calc GR . . . .
H52B H 0.744392 0.903456 0.560108 0.056 Uiso 1 1 calc GR . . . .
H52C H 0.848697 0.950438 0.519214 0.056 Uiso 1 1 calc GR . . . .
C53 C 0.8932(4) 0.8050(3) 0.62632(16) 0.0373(7) Uani 1 1 d . . . . .
H53A H 0.926248 0.747057 0.628341 0.056 Uiso 1 1 calc GR . . . .
H53B H 0.795534 0.782325 0.628825 0.056 Uiso 1 1 calc GR . . . .
H53C H 0.954597 0.863572 0.661987 0.056 Uiso 1 1 calc GR . . . .
C54 C 1.2436(3) 0.7906(2) 0.44405(15) 0.0306(6) Uani 1 1 d . . . . .
H54 H 1.172211 0.717497 0.430259 0.037 Uiso 1 1 calc R . . . .
C55 C 1.2287(5) 0.8408(4) 0.38892(18) 0.0571(11) Uani 1 1 d . . . . .
H55A H 1.133748 0.843245 0.376556 0.086 Uiso 1 1 calc GR . . . .
H55B H 1.242386 0.800460 0.353155 0.086 Uiso 1 1 calc GR . . . .
H55C H 1.300190 0.911870 0.400586 0.086 Uiso 1 1 calc GR . . . .
C56 C 1.3939(5) 0.7850(4) 0.4622(2) 0.0536(10) Uani 1 1 d . . . . .
H56A H 1.466026 0.854527 0.467946 0.080 Uiso 1 1 calc GR . . . .
H56B H 1.400690 0.736657 0.428146 0.080 Uiso 1 1 calc GR . . . .
H56C H 1.409470 0.760462 0.501889 0.080 Uiso 1 1 calc GR . . . .
F1 F 0.2433(3) 0.7636(2) 0.22713(15) 0.0641(7) Uani 1 1 d . . . . .
F2 F 0.5528(3) 0.6862(3) 0.23046(10) 0.0708(8) Uani 1 1 d . . . . .
F3 F 0.3959(3) 0.74989(18) 0.14803(10) 0.0497(5) Uani 1 1 d . . . . .
F4 F 0.3981(4) 0.6966(3) 0.30891(13) 0.0843(10) Uani 1 1 d . . . . .
F5 F 0.2720(3) 0.58639(18) 0.19091(16) 0.0760(9) Uani 1 1 d . . . . .
F6 F 0.5169(3) 0.8612(2) 0.26348(13) 0.0670(7) Uani 1 1 d . . . . .
N1 N 0.1011(2) 0.27230(15) 0.10946(9) 0.0156(4) Uani 1 1 d . . . . .
N2 N 0.0665(2) 0.15355(15) 0.17285(9) 0.0139(4) Uani 1 1 d . . . . .
N3 N 0.0324(2) 0.08040(15) 0.05383(9) 0.0151(4) Uani 1 1 d . . . . .
N4 N 0.7912(2) 0.61339(16) 0.37567(10) 0.0182(4) Uani 1 1 d . . . . .
N5 N 0.9571(2) 0.75070(16) 0.45319(10) 0.0178(4) Uani 1 1 d . . . . .
N6 N 0.9533(2) 0.56844(16) 0.46644(10) 0.0189(4) Uani 1 1 d . . . . .
Sb1 Sb 0.39596(2) 0.72258(2) 0.22835(2) 0.02410(10) 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
B1 N1 1.429(3) . ?
B1 N2 1.422(3) . ?
B1 N3 1.479(3) . ?
B2 N4 1.425(3) . ?
B2 N5 1.421(3) . ?
B2 N6 1.474(3) . ?
C1 C2 1.410(3) . ?
C1 C6 1.395(4) . ?
C1 N1 1.439(3) . ?
C2 C3 1.389(4) . ?
C2 C17 1.514(4) . ?
C3 C4 1.383(4) . ?
C4 C5 1.383(5) . ?
C5 C6 1.391(4) . ?
C6 C20 1.524(4) . ?
C7 C8 1.405(3) . ?
C7 C12 1.400(3) . ?
C7 N2 1.443(3) . ?
C8 C9 1.392(4) . ?
C8 C23 1.521(4) . ?
C9 C10 1.388(4) . ?
C10 C11 1.378(4) . ?
C11 C12 1.399(4) . ?
C12 C26 1.517(4) . ?
C13 C14 1.346(4) . ?
C13 N1 1.400(3) . ?
C14 N2 1.407(3) . ?
C15 C16 1.348(4) . ?
C15 N3 1.384(3) . ?
C16 N3 1.391(3) 2 ?
C17 C18 1.542(5) . ?
C17 C18A 1.536(11) . ?
C17 C19 1.521(6) . ?
C17 C19A 1.550(11) . ?
C18 C18A 0.76(2) . ?
C18A C19 2.012(19) . ?
C19 C19A 0.815(14) . ?
C20 C21 1.522(4) . ?
C20 C22 1.530(4) . ?
C23 C24 1.530(4) . ?
C23 C25 1.528(4) . ?
C26 C27 1.531(4) . ?
C26 C28 1.535(4) . ?
C29 C30 1.404(4) . ?
C29 C34 1.400(4) . ?
C29 N4 1.439(3) . ?
C30 C31 1.396(4) . ?
C30 C45 1.512(4) . ?
C31 C32 1.373(4) . ?
C32 C33 1.383(4) . ?
C33 C34 1.389(4) . ?
C34 C48 1.520(4) . ?
C35 C36 1.408(4) . ?
C35 C40 1.402(4) . ?
C35 N5 1.438(3) . ?
C36 C37 1.387(4) . ?
C36 C54 1.523(4) . ?
C37 C38 1.387(4) . ?
C38 C39 1.375(4) . ?
C39 C40 1.400(4) . ?
C40 C51 1.519(4) . ?
C41 C42 1.345(4) . ?
C41 N4 1.400(3) . ?
C42 N5 1.403(3) . ?
C43 C44 1.343(4) . ?
C43 N6 1.383(3) . ?
C44 N6 1.393(3) 2_766 ?
C45 C46 1.530(5) . ?
C45 C47 1.526(5) . ?
C48 C49 1.529(4) . ?
C48 C50 1.527(5) . ?
C51 C52 1.534(4) . ?
C51 C53 1.526(4) . ?
C54 C55 1.482(5) . ?
C54 C56 1.559(5) . ?
F1 Sb1 1.861(2) . ?
F2 Sb1 1.863(2) . ?
F3 Sb1 1.863(2) . ?
F4 Sb1 1.859(2) . ?
F5 Sb1 1.857(2) . ?
F6 Sb1 1.867(2) . ?

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
N1 B1 N3 125.6(2) . . ?
N2 B1 N1 106.8(2) . . ?
N2 B1 N3 127.6(2) . . ?
N4 B2 N6 127.1(2) . . ?
N5 B2 N4 106.8(2) . . ?
N5 B2 N6 126.1(2) . . ?
C2 C1 N1 118.1(2) . . ?
C6 C1 C2 122.3(2) . . ?
C6 C1 N1 119.6(2) . . ?
C1 C2 C17 122.1(2) . . ?
C3 C2 C1 117.8(2) . . ?
C3 C2 C17 120.1(2) . . ?
C4 C3 C2 120.7(3) . . ?
C5 C4 C3 120.2(3) . . ?
C4 C5 C6 121.5(3) . . ?
C1 C6 C20 121.2(2) . . ?
C5 C6 C1 117.3(2) . . ?
C5 C6 C20 121.4(2) . . ?
C8 C7 N2 118.1(2) . . ?
C12 C7 C8 122.3(2) . . ?
C12 C7 N2 119.7(2) . . ?
C7 C8 C23 122.2(2) . . ?
C9 C8 C7 117.7(2) . . ?
C9 C8 C23 120.0(2) . . ?
C10 C9 C8 120.8(2) . . ?
C11 C10 C9 120.6(2) . . ?
C10 C11 C12 120.8(2) . . ?
C7 C12 C26 121.5(2) . . ?
C11 C12 C7 117.7(2) . . ?
C11 C12 C26 120.7(2) . . ?
C14 C13 N1 109.3(2) . . ?
C13 C14 N2 110.0(2) . . ?
C16 C15 N3 122.8(2) . . ?
C15 C16 N3 122.6(2) . 2 ?
C2 C17 C18 110.9(3) . . ?
C2 C17 C18A 115.4(6) . . ?
C2 C17 C19 110.6(3) . . ?
C2 C17 C19A 109.8(5) . . ?
C18 C17 C19A 132.4(6) . . ?
C18A C17 C18 28.6(8) . . ?
C18A C17 C19A 109.2(9) . . ?
C19 C17 C18 109.7(4) . . ?
C19 C17 C18A 82.3(9) . . ?
C19 C17 C19A 30.8(5) . . ?
C18A C18 C17 75.3(10) . . ?
C17 C18A C19 48.5(5) . . ?
C18 C18A C17 76.1(11) . . ?
C18 C18A C19 122.6(13) . . ?
C17 C19 C18A 49.2(5) . . ?
C19A C19 C17 76.6(8) . . ?
C19A C19 C18A 119.5(11) . . ?
C19 C19A C17 72.7(9) . . ?
C6 C20 C22 112.9(3) . . ?
C21 C20 C6 110.9(2) . . ?
C21 C20 C22 110.5(3) . . ?
C8 C23 C24 112.1(2) . . ?
C8 C23 C25 110.7(2) . . ?
C25 C23 C24 110.6(2) . . ?
C12 C26 C27 110.3(2) . . ?
C12 C26 C28 112.6(2) . . ?
C27 C26 C28 110.5(2) . . ?
C30 C29 N4 118.2(2) . . ?
C34 C29 C30 122.3(2) . . ?
C34 C29 N4 119.5(2) . . ?
C29 C30 C45 122.3(2) . . ?
C31 C30 C29 117.4(3) . . ?
C31 C30 C45 120.3(3) . . ?
C32 C31 C30 121.2(3) . . ?
C31 C32 C33 120.3(3) . . ?
C32 C33 C34 121.3(3) . . ?
C29 C34 C48 122.4(2) . . ?
C33 C34 C29 117.5(3) . . ?
C33 C34 C48 120.0(2) . . ?
C36 C35 N5 119.3(2) . . ?
C40 C35 C36 122.2(2) . . ?
C40 C35 N5 118.5(2) . . ?
C35 C36 C54 121.9(2) . . ?
C37 C36 C35 117.2(3) . . ?
C37 C36 C54 120.8(3) . . ?
C38 C37 C36 121.8(3) . . ?
C39 C38 C37 119.9(3) . . ?
C38 C39 C40 121.2(3) . . ?
C35 C40 C51 121.7(2) . . ?
C39 C40 C35 117.7(3) . . ?
C39 C40 C51 120.6(2) . . ?
C42 C41 N4 109.7(2) . . ?
C41 C42 N5 109.5(2) . . ?
C44 C43 N6 122.6(2) . . ?
C43 C44 N6 122.6(2) . 2_766 ?
C30 C45 C46 111.1(3) . . ?
C30 C45 C47 111.5(3) . . ?
C47 C45 C46 111.1(3) . . ?
C34 C48 C49 111.8(2) . . ?
C34 C48 C50 109.7(3) . . ?
C50 C48 C49 111.0(3) . . ?
C40 C51 C52 111.5(2) . . ?
C40 C51 C53 111.0(2) . . ?
C53 C51 C52 110.0(3) . . ?
C36 C54 C56 112.3(3) . . ?
C55 C54 C36 112.4(3) . . ?
C55 C54 C56 108.9(3) . . ?
B1 N1 C1 129.4(2) . . ?
C13 N1 B1 107.2(2) . . ?
C13 N1 C1 121.40(19) . . ?
B1 N2 C7 132.2(2) . . ?
C14 N2 B1 106.65(19) . . ?
C14 N2 C7 120.47(19) . . ?
C15 N3 B1 122.5(2) . . ?
C15 N3 C16 114.7(2) . 2 ?
C16 N3 B1 122.8(2) 2 . ?
B2 N4 C29 132.7(2) . . ?
C41 N4 B2 106.9(2) . . ?
C41 N4 C29 120.1(2) . . ?
B2 N5 C35 132.7(2) . . ?
C42 N5 B2 107.1(2) . . ?
C42 N5 C35 120.1(2) . . ?
C43 N6 B2 123.4(2) . . ?
C43 N6 C44 114.8(2) . 2_766 ?
C44 N6 B2 121.8(2) 2_766 . ?
F1 Sb1 F2 178.09(12) . . ?
F1 Sb1 F3 91.01(12) . . ?
F1 Sb1 F6 88.32(12) . . ?
F2 Sb1 F6 89.78(14) . . ?
F3 Sb1 F2 88.74(11) . . ?
F3 Sb1 F6 88.44(12) . . ?
F4 Sb1 F1 89.27(14) . . ?
F4 Sb1 F2 90.95(13) . . ?
F4 Sb1 F3 179.32(14) . . ?
F4 Sb1 F6 90.96(15) . . ?
F5 Sb1 F1 90.35(13) . . ?
F5 Sb1 F2 91.54(14) . . ?
F5 Sb1 F3 89.84(13) . . ?
F5 Sb1 F4 90.77(16) . . ?
F5 Sb1 F6 177.81(13) . . ?

_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_2radicalcation
_database_code_depnum_ccdc_archive 'CCDC 2155386'
loop_
_audit_author_name
_audit_author_address
'Yuanting Su'
;Soochow University
China
;
_audit_update_record             
;
2022-02-28 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_audit_creation_date             2022-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H78 B2 N6, F6 Sb'
_chemical_formula_sum            'C60 H78 B2 F6 N6 Sb'
_chemical_formula_weight         1140.65
_chemical_absolute_configuration ?
_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 0.0148 0.0070 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.0887 4.4825 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   25.5040(18)
_cell_length_b                   16.6135(11)
_cell_length_c                   15.9169(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6744.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    137(2)
_cell_measurement_theta_max      53.91
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   0.694
_shelx_estimated_absorpt_T_min   0.577
_exptl_absorpt_coefficient_mu    2.468
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'bluwsie purple'
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2380
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            74550
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.937
_diffrn_reflns_theta_min         3.670
_diffrn_ambient_temperature      137.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    0.926
_reflns_Friedel_fraction_max     0.922
_reflns_number_gt                11454
_reflns_number_total             11850
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.500
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.154(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         11850
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0707
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1788P)²+4.8829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2198
_refine_ls_wR_factor_ref         0.2215
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.846(14)
 0.154(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C37(H37), C40(H40), C43(H43), C46(H46), C49(H49), C52(H52), C55(H55), C58(H58)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28),
  C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35)
3.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,
 H59C), C60(H60A,H60B,H60C)
;
_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
B1 B 0.0823(3) 0.4090(4) 0.5153(7) 0.0265(13) Uani 1 1 d . . . . .
B2 B 0.3088(3) 0.4401(5) 0.5064(8) 0.0287(18) Uani 1 1 d . . . . .
C1 C 0.0801(3) 0.4642(4) 0.3137(7) 0.0336(19) Uani 1 1 d . . . . .
C2 C 0.0954(3) 0.5113(6) 0.2476(6) 0.0435(18) Uani 1 1 d . . . . .
H2 H 0.106465 0.486736 0.196681 0.052 Uiso 1 1 calc R . . . .
C3 C 0.0951(3) 0.5944(5) 0.2541(6) 0.046(2) Uani 1 1 d . . . . .
H3 H 0.105113 0.626656 0.207458 0.055 Uiso 1 1 calc R . . . .
C4 C 0.0802(3) 0.6301(5) 0.3283(7) 0.045(2) Uani 1 1 d . . . . .
H4 H 0.080411 0.687191 0.332155 0.054 Uiso 1 1 calc R . . . .
C5 C 0.0649(3) 0.5856(5) 0.3975(6) 0.0356(16) Uani 1 1 d . . . . .
C6 C 0.0646(3) 0.5015(4) 0.3889(5) 0.0282(14) Uani 1 1 d . . . . .
C7 C 0.0636(3) 0.3352(4) 0.6552(5) 0.0302(14) Uani 1 1 d . . . . .
C8 C 0.0914(3) 0.3791(6) 0.7160(6) 0.0401(18) Uani 1 1 d . . . . .
C9 C 0.1080(4) 0.3373(7) 0.7877(6) 0.060(3) Uani 1 1 d . . . . .
H9 H 0.127869 0.365105 0.829041 0.072 Uiso 1 1 calc R . . . .
C10 C 0.0965(5) 0.2586(7) 0.8000(6) 0.066(3) Uani 1 1 d . . . . .
H10 H 0.109042 0.231525 0.848634 0.079 Uiso 1 1 calc R . . . .
C11 C 0.0663(5) 0.2174(6) 0.7414(6) 0.057(2) Uani 1 1 d . . . . .
H11 H 0.056930 0.163033 0.752027 0.068 Uiso 1 1 calc R . . . .
C12 C 0.0494(3) 0.2541(5) 0.6669(5) 0.0392(17) Uani 1 1 d . . . . .
C13 C -0.0007(3) 0.4469(4) 0.4910(4) 0.0265(15) Uani 1 1 d . . . . .
H13 H -0.030617 0.471050 0.465819 0.032 Uiso 1 1 calc R . . . .
C14 C -0.0015(3) 0.4020(4) 0.5606(5) 0.0286(14) Uani 1 1 d . . . . .
H14 H -0.031770 0.390119 0.593105 0.034 Uiso 1 1 calc R . . . .
C15 C 0.3393(3) 0.3864(5) 0.3594(5) 0.0357(16) Uani 1 1 d . . . . .
C16 C 0.3123(4) 0.4293(8) 0.2985(8) 0.050(3) Uani 1 1 d . . . . .
C17 C 0.3074(5) 0.3913(13) 0.2189(10) 0.083(5) Uani 1 1 d . . . . .
H17 H 0.288477 0.418362 0.175986 0.100 Uiso 1 1 calc R . . . .
C18 C 0.3282(6) 0.3187(13) 0.2013(9) 0.097(6) Uani 1 1 d . . . . .
H18 H 0.324484 0.296263 0.146778 0.117 Uiso 1 1 calc R . . . .
C19 C 0.3558(5) 0.2761(8) 0.2646(8) 0.069(3) Uani 1 1 d . . . . .
H19 H 0.369864 0.224276 0.253059 0.083 Uiso 1 1 calc R . . . .
C20 C 0.3621(4) 0.3106(6) 0.3438(6) 0.048(2) Uani 1 1 d . . . . .
C21 C 0.3156(3) 0.5202(6) 0.6449(6) 0.0328(17) Uani 1 1 d . . . . .
C22 C 0.3080(3) 0.4754(7) 0.7179(9) 0.040(2) Uani 1 1 d . . . . .
C23 C 0.2876(4) 0.5155(7) 0.7877(7) 0.048(2) Uani 1 1 d . . . . .
H23 H 0.279631 0.486116 0.837266 0.058 Uiso 1 1 calc R . . . .
C24 C 0.2788(3) 0.5983(5) 0.7851(6) 0.045(2) Uani 1 1 d . . . . .
H24 H 0.267000 0.625409 0.834149 0.054 Uiso 1 1 calc R . . . .
C25 C 0.2870(3) 0.6411(5) 0.7124(7) 0.048(2) Uani 1 1 d . . . . .
H25 H 0.280231 0.697318 0.711595 0.058 Uiso 1 1 calc R . . . .
C26 C 0.3051(3) 0.6034(6) 0.6399(7) 0.0394(19) Uani 1 1 d . . . . .
C27 C 0.3943(3) 0.4520(5) 0.4702(6) 0.0303(16) Uani 1 1 d . . . . .
H27 H 0.426529 0.447678 0.440674 0.036 Uiso 1 1 calc R . . . .
C28 C 0.3880(3) 0.4880(5) 0.5449(5) 0.0309(14) Uani 1 1 d . . . . .
H28 H 0.414912 0.514032 0.575906 0.037 Uiso 1 1 calc R . . . .
C29 C 0.1653(3) 0.4819(4) 0.5049(6) 0.0275(15) Uani 1 1 d . . . . .
H29 H 0.144154 0.528862 0.501339 0.033 Uiso 1 1 calc R . . . .
C30 C 0.2176(3) 0.4896(4) 0.5023(6) 0.0291(16) Uani 1 1 d . . . . .
H30 H 0.232219 0.542024 0.497932 0.035 Uiso 1 1 calc R . . . .
C31 C 0.1731(2) 0.3401(4) 0.5151(6) 0.0279(12) Uani 1 1 d . . . . .
C32 C 0.1514(3) 0.2632(4) 0.5202(6) 0.0334(14) Uani 1 1 d . . . . .
H32 H 0.114372 0.256644 0.520588 0.040 Uiso 1 1 calc R . . . .
C33 C 0.1837(3) 0.1965(4) 0.5248(8) 0.043(2) Uani 1 1 d . . . . .
H33 H 0.168621 0.144390 0.528758 0.052 Uiso 1 1 calc R . . . .
C34 C 0.2378(3) 0.2044(4) 0.5238(7) 0.044(2) Uani 1 1 d . . . . .
H34 H 0.259506 0.158155 0.528001 0.053 Uiso 1 1 calc R . . . .
C35 C 0.2601(3) 0.2804(4) 0.5165(7) 0.0359(14) Uani 1 1 d . . . . .
H35 H 0.297108 0.286055 0.514800 0.043 Uiso 1 1 calc R . . . .
C36 C 0.2281(2) 0.3482(3) 0.5117(6) 0.0273(12) Uani 1 1 d . . . . .
C37 C 0.0788(4) 0.3713(6) 0.3035(6) 0.051(2) Uani 1 1 d . . . . .
H37 H 0.061169 0.347703 0.353933 0.061 Uiso 1 1 calc R . . . .
C38 C 0.0467(5) 0.3471(9) 0.2237(9) 0.075(4) Uani 1 1 d . . . . .
H38A H 0.066826 0.360447 0.173175 0.113 Uiso 1 1 calc GR . . . .
H38B H 0.013398 0.376686 0.223103 0.113 Uiso 1 1 calc GR . . . .
H38C H 0.039591 0.289168 0.224842 0.113 Uiso 1 1 calc GR . . . .
C39 C 0.1337(5) 0.3375(5) 0.2983(6) 0.058(3) Uani 1 1 d . . . . .
H39A H 0.151743 0.360455 0.249571 0.087 Uiso 1 1 calc GR . . . .
H39B H 0.131971 0.278806 0.292492 0.087 Uiso 1 1 calc GR . . . .
H39C H 0.152994 0.351199 0.349628 0.087 Uiso 1 1 calc GR . . . .
C40 C 0.0487(4) 0.6272(5) 0.4772(6) 0.0422(18) Uani 1 1 d . . . . .
H40 H 0.045263 0.584939 0.521665 0.051 Uiso 1 1 calc R . . . .
C41 C -0.0054(4) 0.6688(6) 0.4686(8) 0.055(2) Uani 1 1 d . . . . .
H41A H -0.003351 0.711082 0.425807 0.083 Uiso 1 1 calc GR . . . .
H41B H -0.015363 0.692695 0.522606 0.083 Uiso 1 1 calc GR . . . .
H41C H -0.031797 0.628961 0.451966 0.083 Uiso 1 1 calc GR . . . .
C42 C 0.0895(4) 0.6889(5) 0.5082(10) 0.062(3) Uani 1 1 d . . . . .
H42A H 0.124718 0.665670 0.503765 0.093 Uiso 1 1 calc GR . . . .
H42B H 0.082291 0.702742 0.566931 0.093 Uiso 1 1 calc GR . . . .
H42C H 0.087487 0.737613 0.473578 0.093 Uiso 1 1 calc GR . . . .
C43 C 0.0159(3) 0.2088(4) 0.6052(6) 0.0432(19) Uani 1 1 d . . . . .
H43 H 0.013786 0.241793 0.552771 0.052 Uiso 1 1 calc R . . . .
C44 C 0.0383(4) 0.1268(5) 0.5812(9) 0.060(3) Uani 1 1 d . . . . .
H44A H 0.075418 0.132716 0.566260 0.090 Uiso 1 1 calc GR . . . .
H44B H 0.018968 0.105174 0.533075 0.090 Uiso 1 1 calc GR . . . .
H44C H 0.035072 0.089838 0.628923 0.090 Uiso 1 1 calc GR . . . .
C45 C -0.0388(4) 0.1988(7) 0.6378(9) 0.065(3) Uani 1 1 d . . . . .
H45A H -0.038897 0.159234 0.683511 0.097 Uiso 1 1 calc GR . . . .
H45B H -0.061678 0.179999 0.592369 0.097 Uiso 1 1 calc GR . . . .
H45C H -0.051699 0.250548 0.658934 0.097 Uiso 1 1 calc GR . . . .
C46 C 0.0999(3) 0.4679(5) 0.7113(7) 0.040(2) Uani 1 1 d . . . . .
H46 H 0.087747 0.486129 0.654719 0.048 Uiso 1 1 calc R . . . .
C47 C 0.0653(4) 0.5099(7) 0.7774(9) 0.064(3) Uani 1 1 d . . . . .
H47A H 0.030661 0.484427 0.778473 0.095 Uiso 1 1 calc GR . . . .
H47B H 0.061566 0.566914 0.762854 0.095 Uiso 1 1 calc GR . . . .
H47C H 0.081713 0.505042 0.832827 0.095 Uiso 1 1 calc GR . . . .
C48 C 0.1572(4) 0.4960(8) 0.7219(7) 0.058(3) Uani 1 1 d . . . . .
H48A H 0.168888 0.484909 0.779348 0.087 Uiso 1 1 calc GR . . . .
H48B H 0.159388 0.553964 0.710923 0.087 Uiso 1 1 calc GR . . . .
H48C H 0.179597 0.467067 0.682046 0.087 Uiso 1 1 calc GR . . . .
C49 C 0.2915(4) 0.5141(8) 0.3142(8) 0.058(3) Uani 1 1 d . . . . .
H49 H 0.296996 0.528835 0.374460 0.069 Uiso 1 1 calc R . . . .
C50 C 0.2332(5) 0.5196(11) 0.2926(9) 0.079(4) Uani 1 1 d . . . . .
H50A H 0.225855 0.486605 0.243017 0.118 Uiso 1 1 calc GR . . . .
H50B H 0.224039 0.575804 0.280862 0.118 Uiso 1 1 calc GR . . . .
H50C H 0.212410 0.500122 0.340206 0.118 Uiso 1 1 calc GR . . . .
C51 C 0.3216(8) 0.5713(12) 0.259(2) 0.137(11) Uani 1 1 d . . . . .
H51A H 0.358260 0.553961 0.255147 0.205 Uiso 1 1 calc GR . . . .
H51B H 0.320008 0.625660 0.282560 0.205 Uiso 1 1 calc GR . . . .
H51C H 0.306097 0.571599 0.202385 0.205 Uiso 1 1 calc GR . . . .
C52 C 0.3946(3) 0.2654(5) 0.4082(6) 0.0421(18) Uani 1 1 d . . . . .
H52 H 0.391886 0.294363 0.463060 0.050 Uiso 1 1 calc R . . . .
C53 C 0.3744(4) 0.1793(5) 0.4205(9) 0.066(3) Uani 1 1 d . . . . .
H53A H 0.337173 0.180805 0.435906 0.099 Uiso 1 1 calc GR . . . .
H53B H 0.394367 0.153040 0.465411 0.099 Uiso 1 1 calc GR . . . .
H53C H 0.378638 0.148933 0.368173 0.099 Uiso 1 1 calc GR . . . .
C54 C 0.4531(4) 0.2636(6) 0.3815(7) 0.053(2) Uani 1 1 d . . . . .
H54A H 0.456008 0.242918 0.324029 0.079 Uiso 1 1 calc GR . . . .
H54B H 0.472813 0.228644 0.419746 0.079 Uiso 1 1 calc GR . . . .
H54C H 0.467572 0.318267 0.383865 0.079 Uiso 1 1 calc GR . . . .
C55 C 0.3143(4) 0.6521(5) 0.5603(7) 0.047(2) Uani 1 1 d . . . . .
H55 H 0.319269 0.613546 0.512683 0.056 Uiso 1 1 calc R . . . .
C56 C 0.2662(4) 0.7056(5) 0.5400(8) 0.058(3) Uani 1 1 d . . . . .
H56A H 0.234779 0.671972 0.536194 0.087 Uiso 1 1 calc GR . . . .
H56B H 0.271893 0.733193 0.486301 0.087 Uiso 1 1 calc GR . . . .
H56C H 0.261620 0.745644 0.584633 0.087 Uiso 1 1 calc GR . . . .
C57 C 0.3639(4) 0.7044(6) 0.5667(9) 0.060(3) Uani 1 1 d . . . . .
H57A H 0.361290 0.739404 0.616132 0.090 Uiso 1 1 calc GR . . . .
H57B H 0.367220 0.737517 0.516058 0.090 Uiso 1 1 calc GR . . . .
H57C H 0.394761 0.669668 0.572150 0.090 Uiso 1 1 calc GR . . . .
C58 C 0.3161(3) 0.3849(6) 0.7212(7) 0.043(2) Uani 1 1 d . . . . .
H58 H 0.330617 0.367295 0.665797 0.052 Uiso 1 1 calc R . . . .
C59 C 0.2652(4) 0.3385(6) 0.7368(7) 0.055(2) Uani 1 1 d . . . . .
H59A H 0.250370 0.354612 0.791012 0.082 Uiso 1 1 calc GR . . . .
H59B H 0.272642 0.280595 0.737469 0.082 Uiso 1 1 calc GR . . . .
H59C H 0.240131 0.350473 0.691910 0.082 Uiso 1 1 calc GR . . . .
C60 C 0.3569(5) 0.3636(7) 0.7902(8) 0.067(3) Uani 1 1 d . . . . .
H60A H 0.390848 0.387460 0.775751 0.101 Uiso 1 1 calc GR . . . .
H60B H 0.360478 0.305027 0.794131 0.101 Uiso 1 1 calc GR . . . .
H60C H 0.345027 0.385010 0.844394 0.101 Uiso 1 1 calc GR . . . .
N1 N 0.0503(2) 0.4531(3) 0.4607(4) 0.0254(12) Uani 1 1 d . . . . .
N2 N 0.0495(2) 0.3752(3) 0.5782(4) 0.0250(11) Uani 1 1 d . . . . .
N3 N 0.14124(19) 0.4080(3) 0.5125(5) 0.0260(10) Uani 1 1 d . . . . .
N4 N 0.3458(2) 0.4215(3) 0.4420(4) 0.0279(11) Uani 1 1 d . . . . .
N5 N 0.3355(2) 0.4811(4) 0.5701(4) 0.0295(12) Uani 1 1 d . . . . .
N6 N 0.25101(19) 0.4249(3) 0.5057(5) 0.0275(12) Uani 1 1 d . . . . .
F1 F 0.2963(4) -0.1201(5) 0.4442(5) 0.089(3) Uani 1 1 d . . . . .
F2 F 0.3230(4) 0.0539(5) 0.5853(6) 0.081(3) Uani 1 1 d . . . . .
F3 F 0.3134(3) -0.1050(5) 0.6083(5) 0.069(2) Uani 1 1 d . . . . .
F4 F 0.3027(4) 0.0336(4) 0.4244(6) 0.071(3) Uani 1 1 d . . . . .
F5 F 0.3814(3) -0.0439(6) 0.4942(8) 0.101(4) Uani 1 1 d . . . . .
F6 F 0.2384(3) -0.0203(8) 0.5346(7) 0.123(5) Uani 1 1 d . . . . .
Sb1 Sb 0.30984(2) -0.03562(3) 0.51422(6) 0.0343(2) 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
B1 N1 1.399(10) . ?
B1 N2 1.420(11) . ?
B1 N3 1.503(8) . ?
B2 N4 1.428(12) . ?
B2 N5 1.399(12) . ?
B2 N6 1.496(8) . ?
C1 C2 1.369(13) . ?
C1 C6 1.404(12) . ?
C1 C37 1.553(11) . ?
C2 C3 1.384(13) . ?
C3 C4 1.376(15) . ?
C4 C5 1.383(13) . ?
C5 C6 1.405(11) . ?
C5 C40 1.503(13) . ?
C6 N1 1.445(10) . ?
C7 C8 1.403(11) . ?
C7 C12 1.407(11) . ?
C7 N2 1.440(9) . ?
C8 C9 1.401(14) . ?
C8 C46 1.493(12) . ?
C9 C10 1.355(18) . ?
C10 C11 1.390(17) . ?
C11 C12 1.401(13) . ?
C12 C43 1.504(13) . ?
C13 C14 1.336(10) . ?
C13 N1 1.391(9) . ?
C14 N2 1.404(9) . ?
C15 C16 1.386(14) . ?
C15 C20 1.410(12) . ?
C15 N4 1.447(10) . ?
C16 C17 1.42(2) . ?
C16 C49 1.525(19) . ?
C17 C18 1.35(3) . ?
C18 C19 1.42(2) . ?
C19 C20 1.395(14) . ?
C20 C52 1.517(14) . ?
C21 C22 1.394(18) . ?
C21 C26 1.409(12) . ?
C21 N5 1.448(11) . ?
C22 C23 1.395(15) . ?
C22 C58 1.519(14) . ?
C23 C24 1.395(13) . ?
C24 C25 1.375(15) . ?
C25 C26 1.392(14) . ?
C26 C55 1.522(15) . ?
C27 C28 1.341(12) . ?
C27 N4 1.408(10) . ?
C28 N5 1.402(9) . ?
C29 C30 1.342(11) . ?
C29 N3 1.377(8) . ?
C30 N6 1.371(9) . ?
C31 C32 1.395(8) . ?
C31 C36 1.411(8) . ?
C31 N3 1.392(8) . ?
C32 C33 1.384(10) . ?
C33 C34 1.385(11) . ?
C34 C35 1.388(10) . ?
C35 C36 1.392(8) . ?
C36 N6 1.405(8) . ?
C37 C38 1.564(17) . ?
C37 C39 1.510(16) . ?
C40 C41 1.549(12) . ?
C40 C42 1.543(12) . ?
C43 C44 1.526(11) . ?
C43 C45 1.498(13) . ?
C46 C47 1.540(12) . ?
C46 C48 1.543(12) . ?
C49 C50 1.529(14) . ?
C49 C51 1.508(18) . ?
C52 C53 1.533(12) . ?
C52 C54 1.553(12) . ?
C55 C56 1.549(14) . ?
C55 C57 1.537(13) . ?
C58 C59 1.530(14) . ?
C58 C60 1.554(15) . ?
F1 Sb1 1.825(8) . ?
F2 Sb1 1.899(8) . ?
F3 Sb1 1.892(7) . ?
F4 Sb1 1.843(8) . ?
F5 Sb1 1.856(7) . ?
F6 Sb1 1.867(8) . ?

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
N1 B1 N2 107.5(6) . . ?
N1 B1 N3 124.8(7) . . ?
N2 B1 N3 127.2(7) . . ?
N4 B2 N6 127.6(9) . . ?
N5 B2 N4 107.8(6) . . ?
N5 B2 N6 124.5(9) . . ?
C2 C1 C6 118.9(7) . . ?
C2 C1 C37 119.6(9) . . ?
C6 C1 C37 121.4(8) . . ?
C1 C2 C3 120.7(9) . . ?
C4 C3 C2 119.7(8) . . ?
C3 C4 C5 122.1(8) . . ?
C4 C5 C6 117.1(8) . . ?
C4 C5 C40 120.3(7) . . ?
C6 C5 C40 122.6(7) . . ?
C1 C6 C5 121.4(7) . . ?
C1 C6 N1 120.0(6) . . ?
C5 C6 N1 118.5(6) . . ?
C8 C7 C12 122.4(8) . . ?
C8 C7 N2 118.3(7) . . ?
C12 C7 N2 119.3(7) . . ?
C7 C8 C46 123.5(8) . . ?
C9 C8 C7 117.2(9) . . ?
C9 C8 C46 119.0(9) . . ?
C10 C9 C8 122.0(10) . . ?
C9 C10 C11 119.8(9) . . ?
C10 C11 C12 121.7(10) . . ?
C7 C12 C43 122.7(7) . . ?
C11 C12 C7 116.7(8) . . ?
C11 C12 C43 120.6(8) . . ?
C14 C13 N1 110.0(6) . . ?
C13 C14 N2 109.2(6) . . ?
C16 C15 C20 122.7(9) . . ?
C16 C15 N4 119.1(8) . . ?
C20 C15 N4 118.1(7) . . ?
C15 C16 C17 116.0(12) . . ?
C15 C16 C49 122.1(10) . . ?
C17 C16 C49 121.8(12) . . ?
C18 C17 C16 123.3(13) . . ?
C17 C18 C19 119.7(11) . . ?
C20 C19 C18 119.6(11) . . ?
C15 C20 C52 123.3(8) . . ?
C19 C20 C15 118.6(10) . . ?
C19 C20 C52 118.0(8) . . ?
C22 C21 C26 123.0(9) . . ?
C22 C21 N5 119.6(8) . . ?
C26 C21 N5 117.4(9) . . ?
C21 C22 C23 117.4(10) . . ?
C21 C22 C58 122.6(10) . . ?
C23 C22 C58 119.7(11) . . ?
C24 C23 C22 120.5(11) . . ?
C25 C24 C23 120.7(8) . . ?
C24 C25 C26 121.0(8) . . ?
C21 C26 C55 122.6(9) . . ?
C25 C26 C21 117.2(10) . . ?
C25 C26 C55 120.1(8) . . ?
C28 C27 N4 109.8(7) . . ?
C27 C28 N5 109.4(7) . . ?
C30 C29 N3 122.0(5) . . ?
C29 C30 N6 122.8(6) . . ?
C32 C31 C36 119.0(5) . . ?
N3 C31 C32 120.8(5) . . ?
N3 C31 C36 120.2(5) . . ?
C33 C32 C31 119.9(6) . . ?
C32 C33 C34 121.1(7) . . ?
C33 C34 C35 119.6(6) . . ?
C34 C35 C36 120.1(6) . . ?
C35 C36 C31 120.1(6) . . ?
C35 C36 N6 119.7(5) . . ?
N6 C36 C31 120.2(5) . . ?
C1 C37 C38 110.5(10) . . ?
C39 C37 C1 110.9(8) . . ?
C39 C37 C38 110.3(8) . . ?
C5 C40 C41 112.0(8) . . ?
C5 C40 C42 112.9(9) . . ?
C42 C40 C41 109.4(7) . . ?
C12 C43 C44 113.4(8) . . ?
C45 C43 C12 111.0(8) . . ?
C45 C43 C44 109.7(7) . . ?
C8 C46 C47 109.3(9) . . ?
C8 C46 C48 115.6(8) . . ?
C47 C46 C48 109.3(8) . . ?
C16 C49 C50 110.9(11) . . ?
C51 C49 C16 108.0(13) . . ?
C51 C49 C50 109.0(14) . . ?
C20 C52 C53 111.4(9) . . ?
C20 C52 C54 110.4(8) . . ?
C53 C52 C54 110.0(7) . . ?
C26 C55 C56 110.9(8) . . ?
C26 C55 C57 111.8(9) . . ?
C57 C55 C56 109.9(8) . . ?
C22 C58 C59 113.0(7) . . ?
C22 C58 C60 109.9(9) . . ?
C59 C58 C60 109.8(10) . . ?
B1 N1 C6 129.4(6) . . ?
C13 N1 B1 107.0(6) . . ?
C13 N1 C6 123.5(6) . . ?
B1 N2 C7 129.5(6) . . ?
C14 N2 B1 106.3(6) . . ?
C14 N2 C7 123.1(6) . . ?
C29 N3 B1 116.0(5) . . ?
C29 N3 C31 117.7(5) . . ?
C31 N3 B1 126.3(5) . . ?
B2 N4 C15 131.5(6) . . ?
C27 N4 B2 105.8(6) . . ?
C27 N4 C15 122.4(6) . . ?
B2 N5 C21 130.1(6) . . ?
B2 N5 C28 107.2(6) . . ?
C28 N5 C21 122.3(6) . . ?
C30 N6 B2 118.7(5) . . ?
C30 N6 C36 117.1(5) . . ?
C36 N6 B2 124.2(5) . . ?
F1 Sb1 F2 178.6(4) . . ?
F1 Sb1 F3 91.3(4) . . ?
F1 Sb1 F4 89.3(4) . . ?
F1 Sb1 F5 91.4(5) . . ?
F1 Sb1 F6 91.5(6) . . ?
F3 Sb1 F2 89.9(3) . . ?
F4 Sb1 F2 89.5(4) . . ?
F4 Sb1 F3 176.9(4) . . ?
F4 Sb1 F5 90.6(5) . . ?
F4 Sb1 F6 87.3(5) . . ?
F5 Sb1 F2 89.2(5) . . ?
F5 Sb1 F3 92.5(4) . . ?
F5 Sb1 F6 176.4(5) . . ?
F6 Sb1 F2 87.9(6) . . ?
F6 Sb1 F3 89.6(4) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 1.000 0.000 -0.029 576 116 ' '
2 0.500 0.500 -0.030 576 116 ' '
3 0.246 0.720 0.333 8 0 ' '
4 0.746 0.780 0.333 8 0 ' '
5 0.254 0.220 0.833 8 0 ' '
6 0.754 0.280 0.833 8 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.846(14)
2 0.154(14)

