# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_2144
_database_code_depnum_ccdc_archive 'CCDC 2381939'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2022-05-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Cl6 Sb, C36 H27 B N3'
_chemical_formula_sum            'C36 H27 B Cl6 N3 Sb'
_chemical_formula_weight         846.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H30 N3 B Sb Cl6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2079(3)
_cell_length_b                   33.4621(9)
_cell_length_c                   17.1132(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.125(2)
_cell_angle_gamma                90
_cell_volume                     6881.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7855
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.5830
_cell_measurement_theta_min      2.9550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25814
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.641
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00 101.00   1.00    3.00    --   34.73  77.00  60.00   72
  2  ω     72.00 106.00   1.00    3.00    --   34.73  19.00 120.00   34
  3  ω     41.00 121.00   1.00   12.00    --  105.88 -77.00 120.00   80
  4  ω     37.00  91.00   1.00   12.00    --  105.88 -45.00 -30.00   54
  5  ω     63.00 122.00   1.00   12.00    --  105.88 -45.00-120.00   59
  6  ω     79.00 104.00   1.00   12.00    --  105.88 -94.00-150.00   25
  7  ω     37.00 104.00   1.00   12.00    --  105.88 -45.00-180.00   67
  8  ω     23.00  70.00   1.00    3.00    --   34.73-125.00 -60.00   47
  9  ω     26.00  70.00   1.00    3.00    --   34.73-125.00 150.00   44
 10  ω      5.00  44.00   1.00    3.00    --   34.73  19.00 120.00   39
 11  ω     96.00 162.00   1.00   12.00    --  105.88  61.00  60.00   66
 12  ω    116.00 156.00   1.00   12.00    --  105.88 111.00 -30.00   40
 13  ω    101.00 152.00   1.00   12.00    --  105.88 101.00-110.00   51
 14  ω     73.00 143.00   1.00   12.00    --  105.88 178.00-180.00   70
 15  ω      9.00 101.00   1.00    3.00    --   34.73  77.00-150.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0166884000
_diffrn_orient_matrix_UB_12      -0.0417121000
_diffrn_orient_matrix_UB_13      -0.0382373000
_diffrn_orient_matrix_UB_21      0.1120805000
_diffrn_orient_matrix_UB_22      -0.0136397000
_diffrn_orient_matrix_UB_23      0.0487316000
_diffrn_orient_matrix_UB_31      -0.0599680000
_diffrn_orient_matrix_UB_32      -0.0138734000
_diffrn_orient_matrix_UB_33      0.0672970000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9115
_reflns_number_total             12121
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         1.632
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         12121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.002
_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)+(0.0811P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1675
_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 Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28), C31(H31), C32(H32),
  C34(H34), C35(H35), C38(H38), C39(H39), C43(H43), C44(H44), C48(H48),
 C49(H49), C52(H52), C53(H53), C55(H55), C56(H56), C60(H60), C61(H61), C63(H63),
  C64(H64), C67(H67), C68(H68), C70(H70), C71(H71)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C58(H58A,H58B,
 H58C), C65(H65A,H65B,H65C), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 1.08328(3) 0.26127(2) 0.04927(2) 0.03274(12) Uani 1 1 d . . . . .
Cl1 Cl 1.03219(16) 0.20556(6) -0.03498(12) 0.0527(4) Uani 1 1 d . . . . .
Cl2 Cl 1.09888(14) 0.30013(5) -0.06343(10) 0.0414(4) Uani 1 1 d . . . . .
Cl3 Cl 0.89346(12) 0.27889(6) 0.03642(10) 0.0441(4) Uani 1 1 d . . . . .
Cl4 Cl 1.06792(14) 0.22235(6) 0.16246(11) 0.0465(4) Uani 1 1 d . . . . .
Cl5 Cl 1.27336(13) 0.24338(5) 0.06468(10) 0.0388(3) Uani 1 1 d . . . . .
Cl6 Cl 1.13375(13) 0.31730(5) 0.13309(10) 0.0405(3) Uani 1 1 d . . . . .
Sb2 Sb 1.000000 0.500000 0.500000 0.03191(15) Uani 1 2 d S T P . .
Cl7 Cl 0.80997(13) 0.48177(6) 0.48347(11) 0.0473(4) Uani 1 1 d . . . . .
Cl8 Cl 0.96716(17) 0.55825(7) 0.56994(15) 0.0649(6) Uani 1 1 d . . . . .
Cl9 Cl 0.96691(18) 0.53568(8) 0.37912(13) 0.0661(6) Uani 1 1 d . . . . .
Sb3 Sb 0.500000 0.500000 0.000000 0.03356(15) Uani 1 2 d S T P . .
Cl10 Cl 0.56803(14) 0.44880(5) 0.09168(11) 0.0459(4) Uani 1 1 d . . . . .
Cl11 Cl 0.68470(12) 0.52262(5) 0.00338(10) 0.0444(4) Uani 1 1 d . . . . .
Cl12 Cl 0.48586(13) 0.54233(5) 0.10798(10) 0.0446(4) Uani 1 1 d . . . . .
N1 N 0.8591(4) 0.47610(15) 0.1994(3) 0.0312(11) Uani 1 1 d . . . . .
N2 N 0.7718(4) 0.53791(16) 0.2171(3) 0.0312(11) Uani 1 1 d . . . . .
N3 N 0.7167(4) 0.47876(16) 0.2769(3) 0.0311(11) Uani 1 1 d . . . . .
C1 C 0.8779(5) 0.43579(19) 0.2162(4) 0.0319(13) Uani 1 1 d . . . . .
C2 C 0.9725(5) 0.42705(19) 0.1794(4) 0.0324(13) Uani 1 1 d . . . . .
H2 H 1.006695 0.402231 0.179061 0.039 Uiso 1 1 calc R . . . .
C3 C 1.0039(5) 0.4611(2) 0.1448(4) 0.0391(15) Uani 1 1 d . . . . .
H3 H 1.062499 0.462720 0.116815 0.047 Uiso 1 1 calc R . . . .
C4 C 0.9334(5) 0.4939(2) 0.1582(4) 0.0328(13) Uani 1 1 d . . . . .
C5 C 0.9256(5) 0.53600(19) 0.1475(4) 0.0330(13) Uani 1 1 d . . . . .
C6 C 0.8451(5) 0.55874(19) 0.1812(4) 0.0299(12) Uani 1 1 d . . . . .
C7 C 0.8215(5) 0.59964(18) 0.1953(4) 0.0311(13) Uani 1 1 d . . . . .
H7 H 0.855738 0.621695 0.176826 0.037 Uiso 1 1 calc R . . . .
C8 C 0.7378(5) 0.6008(2) 0.2416(4) 0.0331(13) Uani 1 1 d . . . . .
H8 H 0.708444 0.623796 0.260253 0.040 Uiso 1 1 calc R . . . .
C9 C 0.7050(5) 0.5611(2) 0.2556(4) 0.0319(13) Uani 1 1 d . . . . .
C10 C 0.6323(5) 0.54111(19) 0.3009(4) 0.0312(13) Uani 1 1 d . . . . .
C11 C 0.6374(5) 0.4991(2) 0.3093(4) 0.0318(13) Uani 1 1 d . . . . .
C12 C 0.5821(5) 0.4676(2) 0.3421(4) 0.0335(13) Uani 1 1 d . . . . .
H12 H 0.520424 0.470920 0.366541 0.040 Uiso 1 1 calc R . . . .
C13 C 0.6315(5) 0.43175(19) 0.3331(3) 0.0286(12) Uani 1 1 d . . . . .
H13 H 0.610383 0.407138 0.350839 0.034 Uiso 1 1 calc R . . . .
C14 C 0.7217(5) 0.43871(19) 0.2913(4) 0.0298(12) Uani 1 1 d . . . . .
C15 C 0.8060(5) 0.41619(19) 0.2623(3) 0.0293(12) Uani 1 1 d . . . . .
C16 C 1.0030(5) 0.55690(19) 0.1041(4) 0.0336(13) Uani 1 1 d . . . . .
C17 C 1.1127(5) 0.5449(2) 0.1098(5) 0.0422(16) Uani 1 1 d . . . . .
H17 H 1.138153 0.522840 0.140736 0.051 Uiso 1 1 calc R . . . .
C18 C 1.1842(5) 0.5650(2) 0.0704(5) 0.0453(17) Uani 1 1 d . . . . .
H18 H 1.257430 0.556219 0.075871 0.054 Uiso 1 1 calc R . . . .
C19 C 1.1526(5) 0.5974(2) 0.0237(4) 0.0368(14) Uani 1 1 d . . . . .
C20 C 1.0412(5) 0.6092(2) 0.0147(4) 0.0366(14) Uani 1 1 d . . . . .
H20 H 1.016287 0.630751 -0.017926 0.044 Uiso 1 1 calc R . . . .
C21 C 0.9672(5) 0.5890(2) 0.0539(4) 0.0331(13) Uani 1 1 d . . . . .
H21 H 0.893185 0.597042 0.046724 0.040 Uiso 1 1 calc R . . . .
C22 C 1.2341(6) 0.6190(2) -0.0186(5) 0.0479(17) Uani 1 1 d . . . . .
H22A H 1.233988 0.606795 -0.069385 0.072 Uiso 1 1 calc GR . . . .
H22B H 1.307391 0.617418 0.012643 0.072 Uiso 1 1 calc GR . . . .
H22C H 1.212548 0.646538 -0.025964 0.072 Uiso 1 1 calc GR . . . .
C23 C 0.5536(5) 0.56405(19) 0.3398(4) 0.0323(13) Uani 1 1 d . . . . .
C24 C 0.4885(5) 0.59467(19) 0.2980(4) 0.0326(13) Uani 1 1 d . . . . .
H24 H 0.498203 0.601624 0.247022 0.039 Uiso 1 1 calc R . . . .
C25 C 0.4096(5) 0.61439(19) 0.3335(4) 0.0345(13) Uani 1 1 d . . . . .
H25 H 0.366096 0.634298 0.305501 0.041 Uiso 1 1 calc R . . . .
C26 C 0.3946(5) 0.6048(2) 0.4103(4) 0.0360(14) Uani 1 1 d . . . . .
C27 C 0.4611(6) 0.5757(2) 0.4507(4) 0.0408(15) Uani 1 1 d . . . . .
H27 H 0.453434 0.569658 0.502505 0.049 Uiso 1 1 calc R . . . .
C28 C 0.5390(5) 0.5550(2) 0.4169(4) 0.0346(13) Uani 1 1 d . . . . .
H28 H 0.581608 0.535097 0.445489 0.042 Uiso 1 1 calc R . . . .
C29 C 0.3028(6) 0.6246(2) 0.4447(5) 0.0456(17) Uani 1 1 d . . . . .
H29A H 0.279902 0.648629 0.415564 0.068 Uiso 1 1 calc GR . . . .
H29B H 0.329352 0.631162 0.499349 0.068 Uiso 1 1 calc GR . . . .
H29C H 0.240602 0.606746 0.441018 0.068 Uiso 1 1 calc GR . . . .
C30 C 0.8221(5) 0.3740(2) 0.2836(4) 0.0325(13) Uani 1 1 d . . . . .
C31 C 0.8079(5) 0.3616(2) 0.3599(4) 0.0385(15) Uani 1 1 d . . . . .
H31 H 0.794761 0.380724 0.396685 0.046 Uiso 1 1 calc R . . . .
C32 C 0.8131(5) 0.3222(2) 0.3812(4) 0.0397(15) Uani 1 1 d . . . . .
H32 H 0.800015 0.314587 0.431085 0.048 Uiso 1 1 calc R . . . .
C33 C 0.8382(5) 0.2930(2) 0.3277(5) 0.0405(16) Uani 1 1 d . . . . .
C34 C 0.8582(5) 0.3050(2) 0.2537(4) 0.0381(14) Uani 1 1 d . . . . .
H34 H 0.877059 0.286042 0.218601 0.046 Uiso 1 1 calc R . . . .
C35 C 0.8502(5) 0.3450(2) 0.2318(4) 0.0349(14) Uani 1 1 d . . . . .
H35 H 0.863772 0.352508 0.182075 0.042 Uiso 1 1 calc R . . . .
C36 C 0.8409(8) 0.2497(2) 0.3512(5) 0.053(2) Uani 1 1 d . . . . .
H36A H 0.880294 0.246816 0.404572 0.079 Uiso 1 1 calc GR . . . .
H36B H 0.877904 0.234472 0.315920 0.079 Uiso 1 1 calc GR . . . .
H36C H 0.766175 0.239993 0.347939 0.079 Uiso 1 1 calc GR . . . .
B1 B 0.7801(6) 0.4974(2) 0.2304(5) 0.0355(16) Uani 1 1 d . . . . .
N4 N 0.4174(4) 0.29216(18) 0.2581(4) 0.0383(12) Uani 1 1 d . . . . .
N5 N 0.2701(5) 0.28978(17) 0.3323(4) 0.0371(12) Uani 1 1 d . . . . .
N6 N 0.3437(4) 0.23001(17) 0.2906(3) 0.0341(11) Uani 1 1 d . . . . .
C37 C 0.4183(5) 0.2091(2) 0.2552(4) 0.0343(13) Uani 1 1 d . . . . .
C38 C 0.3943(5) 0.1682(2) 0.2695(4) 0.0333(13) Uani 1 1 d . . . . .
H38 H 0.430123 0.146188 0.252279 0.040 Uiso 1 1 calc R . . . .
C39 C 0.3089(5) 0.1665(2) 0.3134(4) 0.0335(13) Uani 1 1 d . . . . .
H39 H 0.278471 0.143383 0.330813 0.040 Uiso 1 1 calc R . . . .
C40 C 0.2754(5) 0.2070(2) 0.3273(4) 0.0315(13) Uani 1 1 d . . . . .
C41 C 0.1951(5) 0.2271(2) 0.3638(4) 0.0332(13) Uani 1 1 d . . . . .
C42 C 0.1906(5) 0.2698(2) 0.3640(4) 0.0344(13) Uani 1 1 d . . . . .
C43 C 0.1199(5) 0.3015(2) 0.3831(4) 0.0377(15) Uani 1 1 d . . . . .
H43 H 0.057230 0.297949 0.406396 0.045 Uiso 1 1 calc R . . . .
C44 C 0.1592(5) 0.3376(2) 0.3619(4) 0.0401(15) Uani 1 1 d . . . . .
H44 H 0.127039 0.362346 0.367954 0.048 Uiso 1 1 calc R . . . .
C45 C 0.2568(5) 0.3311(2) 0.3291(4) 0.0370(14) Uani 1 1 d . . . . .
C46 C 0.3344(5) 0.3535(2) 0.2935(4) 0.0346(14) Uani 1 1 d . . . . .
C47 C 0.4182(5) 0.33310(19) 0.2591(4) 0.0350(14) Uani 1 1 d . . . . .
C48 C 0.5098(5) 0.3428(2) 0.2204(4) 0.0403(15) Uani 1 1 d . . . . .
H48 H 0.533998 0.368428 0.211479 0.048 Uiso 1 1 calc R . . . .
C49 C 0.5561(5) 0.3079(2) 0.1986(4) 0.0386(15) Uani 1 1 d . . . . .
H49 H 0.616581 0.306252 0.172430 0.046 Uiso 1 1 calc R . . . .
C50 C 0.4963(5) 0.2745(2) 0.2227(4) 0.0361(14) Uani 1 1 d . . . . .
C51 C 0.4945(5) 0.2315(2) 0.2179(4) 0.0350(13) Uani 1 1 d . . . . .
C52 C 0.0594(5) 0.1715(2) 0.3634(4) 0.0374(14) Uani 1 1 d . . . . .
H52 H 0.074530 0.163068 0.314617 0.045 Uiso 1 1 calc R . . . .
C53 C -0.0185(5) 0.1509(2) 0.3986(4) 0.0366(14) Uani 1 1 d . . . . .
H53 H -0.052344 0.128288 0.373580 0.044 Uiso 1 1 calc R . . . .
C54 C -0.0465(5) 0.1631(2) 0.4693(4) 0.0369(14) Uani 1 1 d . . . . .
C55 C 0.0064(5) 0.1967(2) 0.5060(4) 0.0391(15) Uani 1 1 d . . . . .
H55 H -0.012673 0.205850 0.553084 0.047 Uiso 1 1 calc R . . . .
C56 C 0.0870(5) 0.2167(2) 0.4737(4) 0.0390(15) Uani 1 1 d . . . . .
H56 H 0.123670 0.238365 0.500585 0.047 Uiso 1 1 calc R . . . .
C57 C 0.1144(5) 0.2045(2) 0.4002(4) 0.0347(14) Uani 1 1 d . . . . .
C58 C -0.1316(6) 0.1412(2) 0.5051(5) 0.0462(17) Uani 1 1 d . . . . .
H58A H -0.179390 0.126520 0.464441 0.069 Uiso 1 1 calc GR . . . .
H58B H -0.174990 0.159870 0.529256 0.069 Uiso 1 1 calc GR . . . .
H58C H -0.095157 0.122919 0.544597 0.069 Uiso 1 1 calc GR . . . .
C59 C 0.3246(5) 0.3978(2) 0.2912(4) 0.0336(13) Uani 1 1 d . . . . .
C60 C 0.3040(5) 0.4180(2) 0.3583(4) 0.0405(15) Uani 1 1 d . . . . .
H60 H 0.301445 0.403821 0.404664 0.049 Uiso 1 1 calc R . . . .
C61 C 0.2875(6) 0.4581(2) 0.3572(5) 0.0432(16) Uani 1 1 d . . . . .
H61 H 0.273652 0.470875 0.402773 0.052 Uiso 1 1 calc R . . . .
C62 C 0.2911(5) 0.4806(2) 0.2890(4) 0.0381(15) Uani 1 1 d . . . . .
C63 C 0.3142(5) 0.4608(2) 0.2224(4) 0.0408(15) Uani 1 1 d . . . . .
H63 H 0.319621 0.475304 0.176988 0.049 Uiso 1 1 calc R . . . .
C64 C 0.3292(5) 0.4197(2) 0.2226(4) 0.0380(14) Uani 1 1 d . . . . .
H64 H 0.342254 0.406853 0.176924 0.046 Uiso 1 1 calc R . . . .
C65 C 0.2694(7) 0.5244(2) 0.2900(5) 0.055(2) Uani 1 1 d . . . . .
H65A H 0.298348 0.536964 0.247511 0.082 Uiso 1 1 calc GR . . . .
H65B H 0.305297 0.535383 0.339807 0.082 Uiso 1 1 calc GR . . . .
H65C H 0.190748 0.529018 0.283420 0.082 Uiso 1 1 calc GR . . . .
C66 C 0.5698(5) 0.2101(2) 0.1730(4) 0.0389(15) Uani 1 1 d . . . . .
C67 C 0.6796(6) 0.2219(2) 0.1768(4) 0.0417(16) Uani 1 1 d . . . . .
H67 H 0.706579 0.243834 0.207497 0.050 Uiso 1 1 calc R . . . .
C68 C 0.7501(6) 0.2011(2) 0.1350(5) 0.0502(19) Uani 1 1 d . . . . .
H68 H 0.822743 0.209916 0.136851 0.060 Uiso 1 1 calc R . . . .
C69 C 0.7134(6) 0.1681(2) 0.0917(4) 0.0452(17) Uani 1 1 d . . . . .
C70 C 0.6023(6) 0.1569(2) 0.0851(4) 0.0446(16) Uani 1 1 d . . . . .
H70 H 0.575817 0.135151 0.053465 0.054 Uiso 1 1 calc R . . . .
C71 C 0.5317(6) 0.1773(2) 0.1243(4) 0.0399(15) Uani 1 1 d . . . . .
H71 H 0.457602 0.169485 0.118741 0.048 Uiso 1 1 calc R . . . .
C72 C 0.7916(7) 0.1447(3) 0.0512(5) 0.059(2) Uani 1 1 d . . . . .
H72A H 0.755452 0.120734 0.029163 0.088 Uiso 1 1 calc GR . . . .
H72B H 0.856705 0.137860 0.088918 0.088 Uiso 1 1 calc GR . . . .
H72C H 0.812670 0.160523 0.009425 0.088 Uiso 1 1 calc GR . . . .
B2 B 0.3445(7) 0.2710(2) 0.2937(5) 0.0397(17) 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
Sb1 Cl1 2.3721(18) . ?
Sb1 Cl2 2.3613(16) . ?
Sb1 Cl3 2.3636(16) . ?
Sb1 Cl4 2.3687(17) . ?
Sb1 Cl5 2.3659(15) . ?
Sb1 Cl6 2.3751(16) . ?
Sb2 Cl7 2.3671(15) 3_766 ?
Sb2 Cl7 2.3671(15) . ?
Sb2 Cl8 2.3582(19) 3_766 ?
Sb2 Cl8 2.3583(19) . ?
Sb2 Cl9 2.361(2) 3_766 ?
Sb2 Cl9 2.361(2) . ?
Sb3 Cl10 2.3725(18) 3_665 ?
Sb3 Cl10 2.3724(18) . ?
Sb3 Cl11 2.3695(15) 3_665 ?
Sb3 Cl11 2.3695(15) . ?
Sb3 Cl12 2.3586(15) 3_665 ?
Sb3 Cl12 2.3586(15) . ?
N1 C1 1.390(8) . ?
N1 C4 1.378(8) . ?
N1 B1 1.379(9) . ?
N2 C6 1.363(8) . ?
N2 C9 1.374(8) . ?
N2 B1 1.374(10) . ?
N3 C11 1.377(8) . ?
N3 C14 1.362(8) . ?
N3 B1 1.356(10) . ?
C1 C2 1.439(8) . ?
C1 C15 1.437(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.438(9) . ?
C4 C5 1.423(9) . ?
C5 C6 1.442(9) . ?
C5 C16 1.475(9) . ?
C6 C7 1.428(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.400(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.419(10) . ?
C9 C10 1.442(9) . ?
C10 C11 1.412(9) . ?
C10 C23 1.476(8) . ?
C11 C12 1.422(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.363(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.434(8) . ?
C14 C15 1.433(8) . ?
C15 C30 1.461(9) . ?
C16 C17 1.384(9) . ?
C16 C21 1.398(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.361(11) . ?
C19 C20 1.398(9) . ?
C19 C22 1.514(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(9) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.412(9) . ?
C23 C28 1.395(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.392(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.396(9) . ?
C26 C27 1.376(10) . ?
C26 C29 1.508(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(9) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.411(9) . ?
C30 C35 1.398(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.369(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.409(10) . ?
C33 C34 1.390(10) . ?
C33 C36 1.504(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.388(9) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N4 C47 1.370(9) . ?
N4 C50 1.360(9) . ?
N4 B2 1.362(10) . ?
N5 C42 1.366(8) . ?
N5 C45 1.391(9) . ?
N5 B2 1.366(10) . ?
N6 C37 1.371(8) . ?
N6 C40 1.367(8) . ?
N6 B2 1.373(10) . ?
C37 C38 1.431(9) . ?
C37 C51 1.429(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.389(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.446(9) . ?
C40 C41 1.422(9) . ?
C41 C42 1.430(10) . ?
C41 C57 1.465(9) . ?
C42 C43 1.440(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.373(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.420(9) . ?
C45 C46 1.426(9) . ?
C46 C47 1.439(9) . ?
C46 C59 1.487(9) . ?
C47 C48 1.433(9) . ?
C48 H48 0.9300 . ?
C48 C49 1.376(10) . ?
C49 H49 0.9300 . ?
C49 C50 1.435(10) . ?
C50 C51 1.439(10) . ?
C51 C66 1.483(9) . ?
C52 H52 0.9300 . ?
C52 C53 1.394(9) . ?
C52 C57 1.384(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.377(10) . ?
C54 C55 1.390(10) . ?
C54 C58 1.488(9) . ?
C55 H55 0.9300 . ?
C55 C56 1.383(9) . ?
C56 H56 0.9300 . ?
C56 C57 1.417(9) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.395(9) . ?
C59 C64 1.395(10) . ?
C60 H60 0.9300 . ?
C60 C61 1.355(10) . ?
C61 H61 0.9300 . ?
C61 C62 1.395(11) . ?
C62 C63 1.389(10) . ?
C62 C65 1.491(10) . ?
C63 H63 0.9300 . ?
C63 C64 1.385(10) . ?
C64 H64 0.9300 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 C67 1.388(10) . ?
C66 C71 1.407(10) . ?
C67 H67 0.9300 . ?
C67 C68 1.396(10) . ?
C68 H68 0.9300 . ?
C68 C69 1.361(12) . ?
C69 C70 1.393(11) . ?
C69 C72 1.495(10) . ?
C70 H70 0.9300 . ?
C70 C71 1.366(10) . ?
C71 H71 0.9300 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Sb1 Cl6 179.66(7) . . ?
Cl2 Sb1 Cl1 89.23(7) . . ?
Cl2 Sb1 Cl3 90.29(6) . . ?
Cl2 Sb1 Cl4 179.90(8) . . ?
Cl2 Sb1 Cl5 90.69(6) . . ?
Cl2 Sb1 Cl6 90.52(6) . . ?
Cl3 Sb1 Cl1 89.47(7) . . ?
Cl3 Sb1 Cl4 89.77(6) . . ?
Cl3 Sb1 Cl5 178.93(6) . . ?
Cl3 Sb1 Cl6 90.30(6) . . ?
Cl4 Sb1 Cl1 90.85(7) . . ?
Cl4 Sb1 Cl6 89.41(6) . . ?
Cl5 Sb1 Cl1 90.96(6) . . ?
Cl5 Sb1 Cl4 89.24(6) . . ?
Cl5 Sb1 Cl6 89.27(6) . . ?
Cl7 Sb2 Cl7 180.0 . 3_766 ?
Cl8 Sb2 Cl7 91.32(7) . . ?
Cl8 Sb2 Cl7 88.68(7) . 3_766 ?
Cl8 Sb2 Cl7 91.33(7) 3_766 3_766 ?
Cl8 Sb2 Cl7 88.67(7) 3_766 . ?
Cl8 Sb2 Cl8 180.00(9) 3_766 . ?
Cl8 Sb2 Cl9 89.51(9) 3_766 . ?
Cl8 Sb2 Cl9 90.49(9) . . ?
Cl8 Sb2 Cl9 90.49(9) 3_766 3_766 ?
Cl8 Sb2 Cl9 89.51(10) . 3_766 ?
Cl9 Sb2 Cl7 89.29(7) . 3_766 ?
Cl9 Sb2 Cl7 89.28(7) 3_766 . ?
Cl9 Sb2 Cl7 90.71(7) . . ?
Cl9 Sb2 Cl7 90.71(7) 3_766 3_766 ?
Cl9 Sb2 Cl9 180.0 . 3_766 ?
Cl10 Sb3 Cl10 180.00(6) . 3_665 ?
Cl11 Sb3 Cl10 89.63(6) . . ?
Cl11 Sb3 Cl10 90.37(6) . 3_665 ?
Cl11 Sb3 Cl10 89.63(6) 3_665 3_665 ?
Cl11 Sb3 Cl10 90.37(6) 3_665 . ?
Cl11 Sb3 Cl11 180.0 . 3_665 ?
Cl12 Sb3 Cl10 88.91(6) 3_665 3_665 ?
Cl12 Sb3 Cl10 91.09(6) . 3_665 ?
Cl12 Sb3 Cl10 91.09(6) 3_665 . ?
Cl12 Sb3 Cl10 88.91(6) . . ?
Cl12 Sb3 Cl11 90.60(6) . 3_665 ?
Cl12 Sb3 Cl11 89.40(6) 3_665 3_665 ?
Cl12 Sb3 Cl11 89.40(6) . . ?
Cl12 Sb3 Cl11 90.60(6) 3_665 . ?
Cl12 Sb3 Cl12 180.00(8) 3_665 . ?
C4 N1 C1 115.1(5) . . ?
C4 N1 B1 122.8(6) . . ?
B1 N1 C1 121.7(6) . . ?
C6 N2 C9 114.8(6) . . ?
C6 N2 B1 122.9(6) . . ?
C9 N2 B1 120.6(6) . . ?
C14 N3 C11 115.3(5) . . ?
B1 N3 C11 121.4(6) . . ?
B1 N3 C14 123.1(6) . . ?
N1 C1 C2 102.9(5) . . ?
N1 C1 C15 117.5(5) . . ?
C15 C1 C2 139.6(6) . . ?
C1 C2 H2 125.4 . . ?
C3 C2 C1 109.1(6) . . ?
C3 C2 H2 125.4 . . ?
C2 C3 H3 124.9 . . ?
C2 C3 C4 110.2(6) . . ?
C4 C3 H3 124.9 . . ?
N1 C4 C3 102.6(6) . . ?
N1 C4 C5 117.3(5) . . ?
C5 C4 C3 139.8(6) . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 C16 120.0(6) . . ?
C6 C5 C16 119.5(6) . . ?
N2 C6 C5 117.3(6) . . ?
N2 C6 C7 104.3(5) . . ?
C7 C6 C5 138.2(6) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 C6 108.1(6) . . ?
C8 C7 H7 126.0 . . ?
C7 C8 H8 125.5 . . ?
C7 C8 C9 109.0(6) . . ?
C9 C8 H8 125.5 . . ?
N2 C9 C8 103.8(5) . . ?
N2 C9 C10 118.0(6) . . ?
C8 C9 C10 138.0(6) . . ?
C9 C10 C23 120.8(6) . . ?
C11 C10 C9 119.6(6) . . ?
C11 C10 C23 119.5(6) . . ?
N3 C11 C10 118.3(6) . . ?
N3 C11 C12 101.9(6) . . ?
C10 C11 C12 139.7(6) . . ?
C11 C12 H12 124.5 . . ?
C13 C12 C11 111.0(5) . . ?
C13 C12 H12 124.5 . . ?
C12 C13 H13 126.0 . . ?
C12 C13 C14 107.9(6) . . ?
C14 C13 H13 126.0 . . ?
N3 C14 C13 103.6(5) . . ?
N3 C14 C15 117.9(5) . . ?
C15 C14 C13 138.5(6) . . ?
C1 C15 C30 120.6(5) . . ?
C14 C15 C1 119.7(6) . . ?
C14 C15 C30 119.6(6) . . ?
C17 C16 C5 121.6(6) . . ?
C17 C16 C21 117.4(6) . . ?
C21 C16 C5 121.0(5) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(7) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.7(6) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 117.4(6) . . ?
C18 C19 C22 121.2(6) . . ?
C20 C19 C22 121.3(7) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(7) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.7(6) . . ?
C20 C21 H21 119.6 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C10 120.1(6) . . ?
C28 C23 C10 121.0(6) . . ?
C28 C23 C24 118.8(5) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(6) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(6) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C29 119.8(6) . . ?
C27 C26 C25 118.2(6) . . ?
C27 C26 C29 122.0(6) . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.2(6) . . ?
C28 C27 H27 118.9 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 119.9(6) . . ?
C27 C28 H28 120.0 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C15 118.8(6) . . ?
C35 C30 C15 123.4(6) . . ?
C35 C30 C31 117.7(6) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.6(7) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(6) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C36 119.4(7) . . ?
C34 C33 C32 119.1(6) . . ?
C34 C33 C36 121.5(7) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(7) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.8(6) . . ?
C34 C35 H35 119.6 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 B1 N1 118.9(7) . . ?
N3 B1 N1 119.8(6) . . ?
N3 B1 N2 121.2(6) . . ?
C50 N4 C47 115.8(6) . . ?
C50 N4 B2 122.9(6) . . ?
B2 N4 C47 121.2(6) . . ?
C42 N5 C45 114.5(6) . . ?
C42 N5 B2 123.1(6) . . ?
B2 N5 C45 121.4(6) . . ?
C37 N6 B2 121.8(6) . . ?
C40 N6 C37 115.0(6) . . ?
C40 N6 B2 123.1(6) . . ?
N6 C37 C38 103.9(5) . . ?
N6 C37 C51 117.6(6) . . ?
C51 C37 C38 138.5(6) . . ?
C37 C38 H38 125.5 . . ?
C39 C38 C37 109.1(6) . . ?
C39 C38 H38 125.5 . . ?
C38 C39 H39 125.9 . . ?
C38 C39 C40 108.2(6) . . ?
C40 C39 H39 125.9 . . ?
N6 C40 C39 103.8(5) . . ?
N6 C40 C41 117.3(6) . . ?
C41 C40 C39 138.8(6) . . ?
C40 C41 C42 120.2(6) . . ?
C40 C41 C57 120.6(6) . . ?
C42 C41 C57 119.1(6) . . ?
N5 C42 C41 117.3(6) . . ?
N5 C42 C43 103.1(6) . . ?
C41 C42 C43 139.4(6) . . ?
C42 C43 H43 125.2 . . ?
C44 C43 C42 109.6(6) . . ?
C44 C43 H43 125.2 . . ?
C43 C44 H44 125.5 . . ?
C43 C44 C45 109.0(6) . . ?
C45 C44 H44 125.5 . . ?
N5 C45 C44 103.8(6) . . ?
N5 C45 C46 117.2(6) . . ?
C44 C45 C46 138.9(7) . . ?
C45 C46 C47 120.0(6) . . ?
C45 C46 C59 118.7(6) . . ?
C47 C46 C59 121.4(6) . . ?
N4 C47 C46 118.3(6) . . ?
N4 C47 C48 103.0(6) . . ?
C48 C47 C46 138.7(6) . . ?
C47 C48 H48 125.5 . . ?
C49 C48 C47 109.0(6) . . ?
C49 C48 H48 125.5 . . ?
C48 C49 H49 125.4 . . ?
C48 C49 C50 109.1(6) . . ?
C50 C49 H49 125.4 . . ?
N4 C50 C49 103.0(6) . . ?
N4 C50 C51 117.0(6) . . ?
C49 C50 C51 139.9(6) . . ?
C37 C51 C50 120.3(6) . . ?
C37 C51 C66 119.2(6) . . ?
C50 C51 C66 120.5(6) . . ?
C53 C52 H52 119.6 . . ?
C57 C52 H52 119.6 . . ?
C57 C52 C53 120.7(7) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 C52 121.8(6) . . ?
C54 C53 H53 119.1 . . ?
C53 C54 C55 117.9(6) . . ?
C53 C54 C58 121.0(7) . . ?
C55 C54 C58 121.1(6) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.3(6) . . ?
C56 C55 H55 119.4 . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.7(6) . . ?
C57 C56 H56 119.7 . . ?
C52 C57 C41 121.8(6) . . ?
C52 C57 C56 117.5(6) . . ?
C56 C57 C41 120.7(6) . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C46 119.2(6) . . ?
C64 C59 C46 122.2(6) . . ?
C64 C59 C60 118.5(6) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.2(7) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.2(7) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 C65 119.2(7) . . ?
C63 C62 C61 118.1(7) . . ?
C63 C62 C65 122.7(7) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 C62 121.2(7) . . ?
C64 C63 H63 119.4 . . ?
C59 C64 H64 120.0 . . ?
C63 C64 C59 119.9(6) . . ?
C63 C64 H64 120.0 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C51 121.4(7) . . ?
C67 C66 C71 117.7(6) . . ?
C71 C66 C51 120.9(6) . . ?
C66 C67 H67 119.6 . . ?
C66 C67 C68 120.8(7) . . ?
C68 C67 H67 119.6 . . ?
C67 C68 H68 119.7 . . ?
C69 C68 C67 120.6(7) . . ?
C69 C68 H68 119.7 . . ?
C68 C69 C70 119.0(7) . . ?
C68 C69 C72 120.1(7) . . ?
C70 C69 C72 120.8(8) . . ?
C69 C70 H70 119.5 . . ?
C71 C70 C69 121.0(7) . . ?
C71 C70 H70 119.5 . . ?
C66 C71 H71 119.7 . . ?
C70 C71 C66 120.7(7) . . ?
C70 C71 H71 119.7 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N4 B2 N5 121.3(7) . . ?
N4 B2 N6 120.2(7) . . ?
N5 B2 N6 118.5(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.014
_oxdiff_exptl_absorpt_empirical_full_min 0.683
####################################################################### 
# 
# 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_exp_2961_pl
_database_code_depnum_ccdc_archive 'CCDC 2382017'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2023-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 Sb, C36 H27 B N3 O3'
_chemical_formula_sum            'C36 H27 B F6 N3 O3 Sb'
_chemical_formula_weight         796.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H20 B N3 O3 SbF6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5560 1.5500 '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+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.917
_cell_length_b                   21.981
_cell_length_c                   8.366
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3294.9
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12281
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.4440
_cell_measurement_theta_min      2.4560
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.774
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1592
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19951
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.465
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  51.00   1.00    1.00    --   34.23 -57.00 -60.00   83
  2  ω      7.00  34.00   1.00    1.00    --   34.23 -99.00 -90.00   27
  3  ω     36.00  88.00   1.00    1.00    --   34.23-125.00-120.00   52
  4  ω     31.00  75.00   1.00    1.00    --   34.23-125.00 -30.00   44
  5  ω     24.00  88.00   1.00    1.00    --   34.23-125.00  90.00   64
  6  ω     21.00  48.00   1.00    1.00    --   34.23 -38.00  90.00   27
  7  ω     19.00  74.00   1.00    1.00    --   34.23  57.00  90.00   55
  8  ω     44.00 123.00   1.00    2.00    --  105.88 -45.00 -30.00   79
  9  ω     89.00 116.00   1.00    2.00    --  105.88-111.00-150.00   27
 10  ω     50.00 122.00   1.00    2.00    --  105.88 -30.00-120.00   72
 11  ω     60.00 115.00   1.00    2.00    --  105.88 -61.00  30.00   55
 12  ω     72.00 103.00   1.00    2.00    --  105.88-111.00 150.00   31
 13  ω     57.00 105.00   1.00    2.00    --  105.88 -94.00  30.00   48
 14  ω     46.00 109.00   1.00    2.00    --  105.88 -94.00 -60.00   63
 15  ω     42.00 123.00   1.00    2.00    --  105.88 -45.00-180.00   81
 16  ω     42.00  71.00   1.00    2.00    --  105.88 -94.00   0.00   29
 17  ω     37.00 122.00   1.00    2.00    --  105.88 -30.00  90.00   85
 18  ω     90.00 174.00   1.00    2.00    --  105.88  45.00 120.00   84
 19  ω    109.00 136.00   1.00    2.00    --  105.88  99.00 -40.00   27
 20  ω     40.00 147.00   1.00    2.00    --  105.88   0.00 120.00  107
 21  ω     42.00 123.00   1.00    2.00    --  105.88 -77.00 150.00   81
 22  ω      5.00 106.00   1.00    1.00    --   34.23  19.00 -90.00  101
 23  ω     -5.00  35.00   1.00    1.00    --  -34.23   0.00-120.00   40
 24  ω    -33.00  43.00   1.00    1.00    --   34.23 -57.00  90.00   76
 25  ω    -74.00 -47.00   1.00    1.00    --  -34.23   0.00-120.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0036643000
_diffrn_orient_matrix_UB_12      -0.0130287000
_diffrn_orient_matrix_UB_13      0.1817947000
_diffrn_orient_matrix_UB_21      -0.0662294000
_diffrn_orient_matrix_UB_22      0.0278894000
_diffrn_orient_matrix_UB_23      0.0000364000
_diffrn_orient_matrix_UB_31      -0.0226081000
_diffrn_orient_matrix_UB_32      -0.0803040000
_diffrn_orient_matrix_UB_33      -0.0294518000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5535
_reflns_number_total             5696
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         1.532
_refine_diff_density_min         -1.916
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.97(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         5696
_refine_ls_number_restraints     202
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      1.155
_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)+(0.0334P)²+42.2337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.1921
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.97(8)
 -0.97(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O2A-C29A
 1.45 with sigma of 0.02
 O1-C19 \\sim O1A-C19A
 with sigma of 0.02
 O1-C22 \\sim O1A-C22A
 with sigma of 0.02
 C17-C16 \\sim C17A-C16A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C21-C16 \\sim C21A-C16A
 with sigma of 0.02
 C21-C20 \\sim C21A-C20A
 with sigma of 0.02
 C5-C16 \\sim C5-C16A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C19-C18 \\sim C19A-C18A
 with sigma of 0.02
 O1-C20 \\sim O1A-C20A
 with sigma of 0.04
 O1-C18 \\sim O1A-C18A
 with sigma of 0.04
 C17-C21 \\sim C17A-C21A
 with sigma of 0.04
 C17-C5 \\sim C17A-C5
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C21-C5 \\sim C21A-C5
 with sigma of 0.04
 C21-C19 \\sim C21A-C19A
 with sigma of 0.04
 C19-C22 \\sim C19A-C22A
 with sigma of 0.04
 C16-C20 \\sim C16A-C20A
 with sigma of 0.04
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 C20-C18 \\sim C20A-C18A
 with sigma of 0.04
4. Rigid bond restraints
 O1, O1A, C16, C16A, C17, C17A, C18, C18A, C19, C19A, C20, C20A, C21, C21A,
 C22, C22A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, O3A, C36, C36A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C29A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C20A)
\\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C17A) \\sim Ueq,
Uanis(O1A) \\sim Ueq, Uanis(C22A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O3) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(O3A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
6. Others
 Sof(O2A)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(1)
 Sof(O2)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(O1A)=Sof(C21A)=Sof(H21A)=Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=
 Sof(H18A)=Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=1-FVAR(2)
 Sof(O1)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(C20)=Sof(H20)=
 Sof(C21)=Sof(H21)=Sof(C16)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(2)
 Sof(O3A)=Sof(C36)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(3)
 Sof(O3)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C36A)=FVAR(3)
7.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C20(H20), C21(H21), C21A(H21A), C17A(H17A), C18A(H18A), C20A(H20A), C24(H24),
 C25(H25), C27(H27), C28(H28), C31(H31), C32(H32), C34(H34), C35(H35)
7.b Fitted hexagon refined as free rotating group:
 C17(C18,C19,C20,C21,C16), C21A(C16A,C17A,C18A,C19A,C20A)
7.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C22A(H22D,H22E,H22F), C29(H29A,H29B,H29C), C29A(H29D,
 H29E,H29F), C36(H36A,H36B,H36C), C36A(H36D,H36E,H36F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.27334(6) 0.41248(5) 0.3906(2) 0.0369(3) Uani 1 1 d . . . . .
F1 F 0.2715(6) 0.3303(5) 0.3390(12) 0.052(3) Uani 1 1 d . . . . .
F2 F 0.1731(7) 0.4084(9) 0.4421(15) 0.097(6) Uani 1 1 d . . . . .
F3 F 0.2501(6) 0.4322(6) 0.1795(13) 0.050(3) Uani 1 1 d . . . . .
F4 F 0.3742(6) 0.4149(5) 0.3366(15) 0.058(4) Uani 1 1 d . . . . .
F5 F 0.2971(8) 0.3927(6) 0.6004(15) 0.066(4) Uani 1 1 d . . . . .
F6 F 0.2756(8) 0.4949(5) 0.4450(14) 0.067(4) Uani 1 1 d . . . . .
O1 O -0.0034(13) 0.2590(19) 0.566(4) 0.045(7) Uani 0.56(9) 1 d D U P A 1
O1A O -0.0098(12) 0.2408(18) 0.602(4) 0.024(8) Uani 0.44(9) 1 d D U P A 2
O2 O 0.646(2) -0.1540(18) 0.701(5) 0.047(11) Uani 0.40(4) 1 d . U P B 1
O2A O 0.6162(12) -0.1670(10) 0.741(3) 0.036(6) Uani 0.60(4) 1 d D U P B 2
O3 O 0.692(3) 0.4389(18) 1.375(6) 0.032(9) Uani 0.35(6) 1 d . U P C 1
O3A O 0.6652(16) 0.4449(9) 1.409(3) 0.032(5) Uani 0.65(6) 1 d . U P C 2
N1 N 0.4009(6) 0.2366(5) 0.910(2) 0.037(4) Uani 1 1 d . . . . .
N2 N 0.3921(7) 0.1349(5) 0.8129(18) 0.031(3) Uani 1 1 d . . . . .
N3 N 0.5041(7) 0.1696(6) 0.9365(16) 0.030(3) Uani 1 1 d . . . . .
C1 C 0.4369(8) 0.2815(7) 0.998(2) 0.028(3) Uani 1 1 d . . . . .
C2 C 0.3806(8) 0.3264(7) 1.0127(19) 0.027(3) Uani 1 1 d . . . . .
H2 H 0.386595 0.364300 1.065607 0.032 Uiso 1 1 calc R . . . .
C3 C 0.3159(9) 0.3074(7) 0.9391(18) 0.030(4) Uani 1 1 d . . . . .
H3 H 0.270516 0.329650 0.934163 0.035 Uiso 1 1 calc R . . . .
C4 C 0.3289(7) 0.2467(6) 0.869(2) 0.024(3) Uani 1 1 d . . . . .
C5 C 0.2867(7) 0.2018(6) 0.7914(18) 0.023(3) Uani 1 1 d D . . . .
C6 C 0.3200(8) 0.1430(7) 0.7606(19) 0.026(3) Uani 1 1 d . . . . .
C7 C 0.3032(8) 0.0872(7) 0.6794(19) 0.029(3) Uani 1 1 d . . . . .
H7 H 0.257606 0.077934 0.626681 0.034 Uiso 1 1 calc R . . . .
C8 C 0.3648(9) 0.0491(7) 0.6909(18) 0.028(3) Uani 1 1 d . . . . .
H8 H 0.367931 0.009425 0.646675 0.034 Uiso 1 1 calc R . . . .
C9 C 0.4228(8) 0.0786(7) 0.779(2) 0.028(3) Uani 1 1 d . . . . .
C10 C 0.4970(8) 0.0668(6) 0.8285(18) 0.025(3) Uani 1 1 d . . . . .
C11 C 0.5390(8) 0.1144(6) 0.913(2) 0.029(4) Uani 1 1 d . . . . .
C12 C 0.6106(9) 0.1215(7) 0.983(2) 0.031(4) Uani 1 1 d . . . . .
H12 H 0.649382 0.092093 0.984076 0.037 Uiso 1 1 calc R . . . .
C13 C 0.6136(8) 0.1789(7) 1.049(2) 0.027(4) Uani 1 1 d . . . . .
H13 H 0.655096 0.194902 1.105636 0.033 Uiso 1 1 calc R . . . .
C14 C 0.5455(8) 0.2110(6) 1.0190(19) 0.024(3) Uani 1 1 d . . . . .
C15 C 0.5106(8) 0.2681(6) 1.0533(19) 0.025(3) Uani 1 1 d . . . . .
C17 C 0.1910(10) 0.2739(13) 0.675(4) 0.030(7) Uani 0.56(9) 1 d D U P A 1
H17 H 0.228709 0.304149 0.666211 0.037 Uiso 0.56(9) 1 calc R . P A 1
C18 C 0.1194(12) 0.2858(13) 0.619(4) 0.027(7) Uani 0.56(9) 1 d DG U P A 1
H18 H 0.108138 0.324109 0.572358 0.033 Uiso 0.56(9) 1 calc R . P A 1
C19 C 0.0643(9) 0.2415(15) 0.631(4) 0.028(7) Uani 0.56(9) 1 d DG U P A 1
C20 C 0.0808(9) 0.1854(14) 0.699(4) 0.031(7) Uani 0.56(9) 1 d DG U P A 1
H20 H 0.043125 0.155142 0.707321 0.037 Uiso 0.56(9) 1 calc R . P A 1
C21 C 0.1524(11) 0.1735(13) 0.755(4) 0.032(8) Uani 0.56(9) 1 d DG U P A 1
H21 H 0.163695 0.135181 0.801175 0.038 Uiso 0.56(9) 1 calc R . P A 1
C16 C 0.2075(9) 0.2178(13) 0.743(5) 0.029(8) Uani 0.56(9) 1 d DG U P A 1
C21A C 0.1561(12) 0.1620(14) 0.767(4) 0.012(8) Uani 0.44(9) 1 d D U P A 2
H21A H 0.171177 0.124055 0.810732 0.014 Uiso 0.44(9) 1 calc R . P A 2
C16A C 0.2083(9) 0.2080(14) 0.744(5) 0.017(9) Uani 0.44(9) 1 d DG U P A 2
C17A C 0.1862(11) 0.2635(14) 0.680(5) 0.023(9) Uani 0.44(9) 1 d DG U P A 2
H17A H 0.221898 0.294880 0.664298 0.028 Uiso 0.44(9) 1 calc R . P A 2
C18A C 0.1120(12) 0.2730(14) 0.639(4) 0.021(8) Uani 0.44(9) 1 d DG U P A 2
H18A H 0.096930 0.310896 0.594756 0.025 Uiso 0.44(9) 1 calc R . P A 2
C19A C 0.0598(8) 0.2270(16) 0.661(4) 0.017(8) Uani 0.44(9) 1 d DG U P A 2
C20A C 0.0819(10) 0.1715(15) 0.726(4) 0.021(8) Uani 0.44(9) 1 d DG U P A 2
H20A H 0.046207 0.140071 0.741189 0.025 Uiso 0.44(9) 1 calc R . P A 2
C22 C -0.0544(19) 0.209(2) 0.533(6) 0.048(10) Uani 0.56(9) 1 d D U P A 1
H22A H -0.093345 0.222166 0.459215 0.071 Uiso 0.56(9) 1 calc GR . P A 1
H22B H -0.077387 0.195164 0.633537 0.071 Uiso 0.56(9) 1 calc GR . P A 1
H22C H -0.026596 0.174837 0.485531 0.071 Uiso 0.56(9) 1 calc GR . P A 1
C22A C -0.0588(19) 0.188(2) 0.585(6) 0.031(11) Uani 0.44(9) 1 d D U P A 2
H22D H -0.035455 0.158530 0.513472 0.047 Uiso 0.44(9) 1 calc GR . P A 2
H22E H -0.106548 0.201522 0.538998 0.047 Uiso 0.44(9) 1 calc GR . P A 2
H22F H -0.067395 0.169938 0.689575 0.047 Uiso 0.44(9) 1 calc GR . P A 2
C23 C 0.5317(8) 0.0080(8) 0.798(2) 0.031(4) Uani 1 1 d . . . . .
C24 C 0.4934(9) -0.0462(6) 0.8374(18) 0.027(3) Uani 1 1 d . . . . .
H24 H 0.444277 -0.044087 0.879973 0.033 Uiso 1 1 calc R . . . .
C25 C 0.5267(10) -0.1024(8) 0.815(2) 0.039(4) Uani 1 1 d . . . . .
H25 H 0.501184 -0.138731 0.843071 0.047 Uiso 1 1 calc R . . . .
C26 C 0.5964(11) -0.1050(9) 0.751(2) 0.045(5) Uani 1 1 d . . . . .
C27 C 0.6348(9) -0.0548(9) 0.712(3) 0.048(5) Uani 1 1 d . . . . .
H27 H 0.683964 -0.058059 0.670302 0.058 Uiso 1 1 calc R . . . .
C28 C 0.6016(10) 0.0029(8) 0.734(2) 0.038(4) Uani 1 1 d . . . . .
H28 H 0.628120 0.038528 0.703554 0.046 Uiso 1 1 calc R . . . .
C29 C 0.627(2) -0.2018(19) 0.819(5) 0.031(11) Uani 0.40(4) 1 d . U P B 1
H29A H 0.613970 -0.239404 0.762645 0.047 Uiso 0.40(4) 1 calc GR . P B 1
H29B H 0.585174 -0.188458 0.884582 0.047 Uiso 0.40(4) 1 calc GR . P B 1
H29C H 0.670740 -0.209317 0.887384 0.047 Uiso 0.40(4) 1 calc GR . P B 1
C29A C 0.6949(14) -0.1770(15) 0.743(4) 0.046(9) Uani 0.60(4) 1 d D U P B 2
H29D H 0.714391 -0.174488 0.633776 0.069 Uiso 0.60(4) 1 calc GR . P B 2
H29E H 0.705384 -0.217472 0.786951 0.069 Uiso 0.60(4) 1 calc GR . P B 2
H29F H 0.718983 -0.146035 0.809571 0.069 Uiso 0.60(4) 1 calc GR . P B 2
C30 C 0.5526(8) 0.3150(7) 1.1415(18) 0.025(3) Uani 1 1 d . . . . .
C31 C 0.5470(11) 0.3769(9) 1.102(2) 0.044(5) Uani 1 1 d . . . . .
H31 H 0.515443 0.388553 1.016213 0.052 Uiso 1 1 calc R . . . .
C32 C 0.5852(13) 0.4207(9) 1.183(2) 0.051(5) Uani 1 1 d . . . . .
H32 H 0.579739 0.462218 1.153196 0.062 Uiso 1 1 calc R . . . .
C33 C 0.6323(11) 0.4047(9) 1.308(2) 0.047(5) Uani 1 1 d . . . . .
C34 C 0.6394(12) 0.3424(9) 1.343(2) 0.057(6) Uani 1 1 d . . . . .
H34 H 0.672581 0.329774 1.424977 0.068 Uiso 1 1 calc R . . . .
C35 C 0.5989(11) 0.2995(9) 1.260(2) 0.046(5) Uani 1 1 d . . . . .
H35 H 0.604118 0.257834 1.287219 0.055 Uiso 1 1 calc R . . . .
C36 C 0.675(2) 0.5035(14) 1.356(4) 0.046(9) Uani 0.65(6) 1 d . U P C 1
H36A H 0.621285 0.509976 1.373811 0.068 Uiso 0.35(6) 1 calc GR . P C 1
H36B H 0.687943 0.516657 1.247700 0.068 Uiso 0.35(6) 1 calc GR . P C 1
H36C H 0.703363 0.527283 1.434032 0.068 Uiso 0.35(6) 1 calc GR . P C 1
C36A C 0.638(4) 0.509(2) 1.390(12) 0.057(14) Uani 0.35(6) 1 d . U P C 2
H36D H 0.662591 0.527253 1.296195 0.086 Uiso 0.65(6) 1 calc GR . P C 2
H36E H 0.650986 0.532526 1.485350 0.086 Uiso 0.65(6) 1 calc GR . P C 2
H36F H 0.584190 0.509037 1.374359 0.086 Uiso 0.65(6) 1 calc GR . P C 2
B1 B 0.4320(9) 0.1808(8) 0.882(4) 0.039(4) 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
Sb1 F1 1.857(11) . ?
Sb1 F2 1.849(13) . ?
Sb1 F3 1.866(11) . ?
Sb1 F4 1.863(11) . ?
Sb1 F5 1.857(12) . ?
Sb1 F6 1.869(12) . ?
O1 C19 1.384(19) . ?
O1 C22 1.46(3) . ?
O1A C19A 1.38(2) . ?
O1A C22A 1.46(3) . ?
O2 C26 1.46(4) . ?
O2 C29 1.48(6) . ?
O2A C26 1.41(3) . ?
O2A C29A 1.43(2) . ?
O3 C33 1.43(4) . ?
O3 C36 1.46(5) . ?
O3A C33 1.36(3) . ?
O3A C36A 1.50(6) . ?
N1 C1 1.39(2) . ?
N1 C4 1.354(18) . ?
N1 B1 1.37(2) . ?
N2 C6 1.375(18) . ?
N2 C9 1.383(19) . ?
N2 B1 1.36(2) . ?
N3 C11 1.380(18) . ?
N3 C14 1.361(18) . ?
N3 B1 1.39(2) . ?
C1 C2 1.42(2) . ?
C1 C15 1.43(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.38(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.48(2) . ?
C4 C5 1.40(2) . ?
C5 C6 1.45(2) . ?
C5 C16 1.517(18) . ?
C5 C16A 1.465(18) . ?
C6 C7 1.43(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.39(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.43(2) . ?
C9 C10 1.42(2) . ?
C10 C11 1.47(2) . ?
C10 C23 1.46(2) . ?
C11 C12 1.42(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.38(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.43(2) . ?
C14 C15 1.43(2) . ?
C15 C30 1.47(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C17 C16 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C16 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C16A 1.3900 . ?
C21A C20A 1.3900 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9500 . ?
C17A C18A 1.3900 . ?
C18A H18A 0.9500 . ?
C18A C19A 1.3900 . ?
C19A C20A 1.3900 . ?
C20A H20A 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23 C24 1.41(2) . ?
C23 C28 1.37(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.39(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.36(3) . ?
C26 C27 1.34(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.41(2) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30 C31 1.40(2) . ?
C30 C35 1.33(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.36(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.39(3) . ?
C33 C34 1.40(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.38(2) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Sb1 F3 90.1(5) . . ?
F1 Sb1 F4 89.3(5) . . ?
F1 Sb1 F6 179.3(5) . . ?
F2 Sb1 F1 89.4(7) . . ?
F2 Sb1 F3 90.9(5) . . ?
F2 Sb1 F4 178.7(7) . . ?
F2 Sb1 F5 89.5(6) . . ?
F2 Sb1 F6 90.7(8) . . ?
F3 Sb1 F6 90.6(5) . . ?
F4 Sb1 F3 88.9(5) . . ?
F4 Sb1 F6 90.6(5) . . ?
F5 Sb1 F1 89.8(5) . . ?
F5 Sb1 F3 179.6(6) . . ?
F5 Sb1 F4 90.8(6) . . ?
F5 Sb1 F6 89.5(5) . . ?
C19 O1 C22 114(2) . . ?
C19A O1A C22A 114(2) . . ?
C26 O2 C29 101(3) . . ?
C26 O2A C29A 113(2) . . ?
C33 O3 C36 108(4) . . ?
C33 O3A C36A 114(4) . . ?
C4 N1 C1 117.5(13) . . ?
C4 N1 B1 119.4(13) . . ?
B1 N1 C1 122.6(13) . . ?
C6 N2 C9 115.1(13) . . ?
B1 N2 C6 122.1(13) . . ?
B1 N2 C9 122.7(13) . . ?
C11 N3 B1 121.9(13) . . ?
C14 N3 C11 114.4(12) . . ?
C14 N3 B1 123.7(13) . . ?
N1 C1 C2 102.0(13) . . ?
N1 C1 C15 117.0(13) . . ?
C2 C1 C15 140.8(15) . . ?
C1 C2 H2 124.7 . . ?
C3 C2 C1 110.5(14) . . ?
C3 C2 H2 124.7 . . ?
C2 C3 H3 125.7 . . ?
C2 C3 C4 108.6(13) . . ?
C4 C3 H3 125.7 . . ?
N1 C4 C3 101.4(13) . . ?
N1 C4 C5 121.1(13) . . ?
C5 C4 C3 137.3(13) . . ?
C4 C5 C6 119.2(12) . . ?
C4 C5 C16 117.8(17) . . ?
C4 C5 C16A 125.2(19) . . ?
C6 C5 C16 123.0(17) . . ?
C6 C5 C16A 115.5(18) . . ?
N2 C6 C5 116.5(13) . . ?
N2 C6 C7 103.8(13) . . ?
C7 C6 C5 139.5(13) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 C6 108.4(13) . . ?
C8 C7 H7 125.8 . . ?
C7 C8 H8 125.0 . . ?
C7 C8 C9 109.9(14) . . ?
C9 C8 H8 125.0 . . ?
N2 C9 C8 102.8(13) . . ?
N2 C9 C10 118.6(14) . . ?
C10 C9 C8 138.6(15) . . ?
C9 C10 C11 119.3(13) . . ?
C9 C10 C23 120.8(14) . . ?
C23 C10 C11 119.9(13) . . ?
N3 C11 C10 117.6(12) . . ?
N3 C11 C12 104.7(13) . . ?
C12 C11 C10 137.7(13) . . ?
C11 C12 H12 126.2 . . ?
C13 C12 C11 107.6(14) . . ?
C13 C12 H12 126.2 . . ?
C12 C13 H13 124.8 . . ?
C12 C13 C14 110.4(14) . . ?
C14 C13 H13 124.8 . . ?
N3 C14 C13 103.0(12) . . ?
N3 C14 C15 116.6(13) . . ?
C13 C14 C15 140.4(14) . . ?
C1 C15 C14 121.3(14) . . ?
C1 C15 C30 119.3(13) . . ?
C14 C15 C30 119.3(13) . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
O1 C19 C18 113.5(16) . . ?
O1 C19 C20 126.5(16) . . ?
C20 C19 C18 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C16 120.0 . . ?
C16 C21 H21 120.0 . . ?
C17 C16 C5 121.0(14) . . ?
C21 C16 C5 118.8(14) . . ?
C21 C16 C17 120.0 . . ?
C16A C21A H21A 120.0 . . ?
C16A C21A C20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C16A C5 122.7(15) . . ?
C17A C16A C5 117.2(15) . . ?
C17A C16A C21A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
O1A C19A C18A 113.5(17) . . ?
O1A C19A C20A 126.2(17) . . ?
C20A C19A C18A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1A C22A H22D 109.5 . . ?
O1A C22A H22E 109.5 . . ?
O1A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C24 C23 C10 119.9(13) . . ?
C28 C23 C10 122.1(15) . . ?
C28 C23 C24 117.9(16) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(15) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.2(16) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 O2 135(2) . . ?
C25 C26 O2A 107.1(19) . . ?
C27 C26 O2 103(2) . . ?
C27 C26 O2A 131(2) . . ?
C27 C26 C25 122.3(17) . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(17) . . ?
C28 C27 H27 120.3 . . ?
C23 C28 C27 120.6(17) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2A C29A H29D 109.5 . . ?
O2A C29A H29E 109.5 . . ?
O2A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C31 C30 C15 121.5(14) . . ?
C35 C30 C15 120.7(15) . . ?
C35 C30 C31 117.7(16) . . ?
C30 C31 H31 118.8 . . ?
C32 C31 C30 122.3(18) . . ?
C32 C31 H31 118.8 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(19) . . ?
C33 C32 H32 120.1 . . ?
O3A C33 C32 125(2) . . ?
O3A C33 C34 117.5(18) . . ?
C32 C33 O3 128(2) . . ?
C32 C33 C34 117.4(17) . . ?
C34 C33 O3 111(2) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(17) . . ?
C35 C34 H34 119.6 . . ?
C30 C35 C34 121.8(18) . . ?
C30 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
O3 C36 H36A 109.5 . . ?
O3 C36 H36B 109.5 . . ?
O3 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3A C36A H36D 109.5 . . ?
O3A C36A H36E 109.5 . . ?
O3A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
N1 B1 N3 118.6(15) . . ?
N2 B1 N1 121.5(14) . . ?
N2 B1 N3 119.7(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C19 C20 C21 178(3) . . . . ?
O1A C19A C20A C21A 174(3) . . . . ?
O2 C26 C27 C28 176(2) . . . . ?
O2A C26 C27 C28 180(2) . . . . ?
O3 C33 C34 C35 -164(3) . . . . ?
O3A C33 C34 C35 170(2) . . . . ?
N1 C1 C2 C3 1.0(18) . . . . ?
N1 C1 C15 C14 0(2) . . . . ?
N1 C1 C15 C30 177.5(15) . . . . ?
N1 C4 C5 C6 2(3) . . . . ?
N1 C4 C5 C16 -177(2) . . . . ?
N1 C4 C5 C16A 179(2) . . . . ?
N2 C6 C7 C8 1.3(18) . . . . ?
N2 C9 C10 C11 0(2) . . . . ?
N2 C9 C10 C23 179.3(14) . . . . ?
N3 C11 C12 C13 2.1(18) . . . . ?
N3 C14 C15 C1 -2(2) . . . . ?
N3 C14 C15 C30 -179.6(14) . . . . ?
C1 N1 C4 C3 1(2) . . . . ?
C1 N1 C4 C5 -174.9(16) . . . . ?
C1 N1 B1 N2 172(2) . . . . ?
C1 N1 B1 N3 -3(4) . . . . ?
C1 C2 C3 C4 -0.7(18) . . . . ?
C1 C15 C30 C31 -37(2) . . . . ?
C1 C15 C30 C35 145.1(17) . . . . ?
C2 C1 C15 C14 173(2) . . . . ?
C2 C1 C15 C30 -9(3) . . . . ?
C2 C3 C4 N1 0.1(18) . . . . ?
C2 C3 C4 C5 174.4(19) . . . . ?
C3 C4 C5 C6 -171.1(18) . . . . ?
C3 C4 C5 C16 9(3) . . . . ?
C3 C4 C5 C16A 6(4) . . . . ?
C4 N1 C1 C2 -1(2) . . . . ?
C4 N1 C1 C15 174.7(16) . . . . ?
C4 N1 B1 N2 0(4) . . . . ?
C4 N1 B1 N3 -175(2) . . . . ?
C4 C5 C6 N2 1(2) . . . . ?
C4 C5 C6 C7 -174.0(19) . . . . ?
C4 C5 C16 C17 42(3) . . . . ?
C4 C5 C16 C21 -142.7(19) . . . . ?
C4 C5 C16A C21A -136(2) . . . . ?
C4 C5 C16A C17A 41(3) . . . . ?
C5 C6 C7 C8 176.5(19) . . . . ?
C5 C16A C17A C18A -177(3) . . . . ?
C6 N2 C9 C8 2.5(18) . . . . ?
C6 N2 C9 C10 179.7(14) . . . . ?
C6 N2 B1 N1 3(4) . . . . ?
C6 N2 B1 N3 178.3(18) . . . . ?
C6 C5 C16 C17 -137.2(18) . . . . ?
C6 C5 C16 C21 38(3) . . . . ?
C6 C5 C16A C21A 40(3) . . . . ?
C6 C5 C16A C17A -142.4(18) . . . . ?
C6 C7 C8 C9 0.1(19) . . . . ?
C7 C8 C9 N2 -1.5(18) . . . . ?
C7 C8 C9 C10 -177.9(19) . . . . ?
C8 C9 C10 C11 175.8(18) . . . . ?
C8 C9 C10 C23 -5(3) . . . . ?
C9 N2 C6 C5 -178.9(14) . . . . ?
C9 N2 C6 C7 -2.4(19) . . . . ?
C9 N2 B1 N1 178(2) . . . . ?
C9 N2 B1 N3 -7(4) . . . . ?
C9 C10 C11 N3 -2(2) . . . . ?
C9 C10 C11 C12 178.6(19) . . . . ?
C9 C10 C23 C24 -49(2) . . . . ?
C9 C10 C23 C28 132.2(18) . . . . ?
C10 C11 C12 C13 -178.1(19) . . . . ?
C10 C23 C24 C25 -177.5(15) . . . . ?
C10 C23 C28 C27 177.2(17) . . . . ?
C11 N3 C14 C13 0.8(18) . . . . ?
C11 N3 C14 C15 -177.2(14) . . . . ?
C11 N3 B1 N1 180(2) . . . . ?
C11 N3 B1 N2 5(3) . . . . ?
C11 C10 C23 C24 130.5(16) . . . . ?
C11 C10 C23 C28 -48(2) . . . . ?
C11 C12 C13 C14 -1.8(19) . . . . ?
C12 C13 C14 N3 0.7(18) . . . . ?
C12 C13 C14 C15 177.9(19) . . . . ?
C13 C14 C15 C1 -179.0(19) . . . . ?
C13 C14 C15 C30 3(3) . . . . ?
C14 N3 C11 C10 178.3(14) . . . . ?
C14 N3 C11 C12 -1.8(19) . . . . ?
C14 N3 B1 N1 1(3) . . . . ?
C14 N3 B1 N2 -174.1(19) . . . . ?
C14 C15 C30 C31 141.1(17) . . . . ?
C14 C15 C30 C35 -37(2) . . . . ?
C15 C1 C2 C3 -173(2) . . . . ?
C15 C30 C31 C32 179.8(18) . . . . ?
C15 C30 C35 C34 179.3(19) . . . . ?
C17 C18 C19 O1 -178(3) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C17 C16 C5 175(3) . . . . ?
C18 C17 C16 C21 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C20 C21 C16 C5 -175(3) . . . . ?
C20 C21 C16 C17 0.0 . . . . ?
C16 C5 C6 N2 -180(2) . . . . ?
C16 C5 C6 C7 6(3) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C21A C16A C17A C18A 0.0 . . . . ?
C16A C5 C6 N2 -176(2) . . . . ?
C16A C5 C6 C7 9(3) . . . . ?
C16A C21A C20A C19A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A O1A -174(3) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C20A C21A C16A C5 177(4) . . . . ?
C20A C21A C16A C17A 0.0 . . . . ?
C22 O1 C19 C18 162(3) . . . . ?
C22 O1 C19 C20 -15(4) . . . . ?
C22A O1A C19A C18A 164(3) . . . . ?
C22A O1A C19A C20A -10(4) . . . . ?
C23 C10 C11 N3 178.9(14) . . . . ?
C23 C10 C11 C12 -1(3) . . . . ?
C23 C24 C25 C26 -1(3) . . . . ?
C24 C23 C28 C27 -2(3) . . . . ?
C24 C25 C26 O2 -175(3) . . . . ?
C24 C25 C26 O2A -179.9(17) . . . . ?
C24 C25 C26 C27 1(3) . . . . ?
C25 C26 C27 C28 -2(3) . . . . ?
C26 C27 C28 C23 2(3) . . . . ?
C28 C23 C24 C25 1(2) . . . . ?
C29 O2 C26 C25 -35(4) . . . . ?
C29 O2 C26 C27 149(3) . . . . ?
C29A O2A C26 C25 -155(2) . . . . ?
C29A O2A C26 C27 24(4) . . . . ?
C30 C31 C32 C33 1(3) . . . . ?
C31 C30 C35 C34 1(3) . . . . ?
C31 C32 C33 O3 160(4) . . . . ?
C31 C32 C33 O3A -171(3) . . . . ?
C31 C32 C33 C34 2(3) . . . . ?
C32 C33 C34 C35 -2(3) . . . . ?
C33 C34 C35 C30 1(3) . . . . ?
C35 C30 C31 C32 -2(3) . . . . ?
C36 O3 C33 C32 30(6) . . . . ?
C36 O3 C33 C34 -171(3) . . . . ?
C36A O3A C33 C32 8(6) . . . . ?
C36A O3A C33 C34 -165(5) . . . . ?
B1 N1 C1 C2 -173(2) . . . . ?
B1 N1 C1 C15 3(3) . . . . ?
B1 N1 C4 C3 173(2) . . . . ?
B1 N1 C4 C5 -3(3) . . . . ?
B1 N2 C6 C5 -4(3) . . . . ?
B1 N2 C6 C7 173(2) . . . . ?
B1 N2 C9 C8 -173(2) . . . . ?
B1 N2 C9 C10 4(3) . . . . ?
B1 N3 C11 C10 -1(3) . . . . ?
B1 N3 C11 C12 179.3(19) . . . . ?
B1 N3 C14 C13 179.7(19) . . . . ?
B1 N3 C14 C15 2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.186
_oxdiff_exptl_absorpt_empirical_full_min 0.501
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.97(8)
2 -0.97(8)

####################################################################### 
# 
# 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_exp_2885_sq
_database_code_depnum_ccdc_archive 'CCDC 2381944'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2023-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(F6 Sb), C H2 Cl2, 2(C43 H34 B N3 O3)'
_chemical_formula_sum            'C87 H70 B2 Cl2 F12 N6 O6 Sb2'
_chemical_formula_weight         1859.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H30 O3 N3 B Sb F6 Cl2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   12.5687(2)
_cell_length_b                   18.9045(4)
_cell_length_c                   18.1252(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.6600(10)
_cell_angle_gamma                90
_cell_volume                     4257.54(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6324
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.8400
_cell_measurement_theta_min      2.3530
_shelx_estimated_absorpt_T_max   0.365
_shelx_estimated_absorpt_T_min   0.253
_exptl_absorpt_coefficient_mu    6.307
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15936
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  58.00   1.00    1.00    --   34.73 -19.00-120.00   59
  2  ω     38.00 118.00   1.00    4.00    --  105.88 -45.00 -90.00   80
  3  ω     47.00 108.00   1.00    4.00    --  105.88 -94.00  30.00   61
  4  ω     37.00 123.00   1.00    4.00    --  105.88 -45.00   0.00   86
  5  ω    101.00 154.00   1.00    4.00    --  105.88  61.00 120.00   53
  6  ω    106.00 133.00   1.00    4.00    --  105.88 111.00 -30.00   27
  7  ω    104.00 154.00   1.00    4.00    --  105.88  97.00 -55.00   50
  8  ω     39.00  91.00   1.00    4.00    --  105.88 -30.00 150.00   52
  9  ω     23.00 102.00   1.00    1.00    --   34.73  57.00 150.00   79
 10  ω      1.00  41.00   1.00    1.00    --   34.73 -99.00  90.00   40
 11  ω     24.00  66.00   1.00    1.00    --   34.73-125.00 -30.00   42
 12  ω     31.00  88.00   1.00    1.00    --   34.73-125.00-120.00   57
 13  ω     38.00 133.00   1.00    4.00    --  105.88 -77.00-180.00   95
 14  ω   -102.00 -23.00   1.00    1.00    --  -34.73 -57.00-120.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0530362000
_diffrn_orient_matrix_UB_12      -0.0248852000
_diffrn_orient_matrix_UB_13      0.0778731000
_diffrn_orient_matrix_UB_21      -0.0552988000
_diffrn_orient_matrix_UB_22      -0.0725338000
_diffrn_orient_matrix_UB_23      -0.0139022000
_diffrn_orient_matrix_UB_31      0.0975071000
_diffrn_orient_matrix_UB_32      -0.0275648000
_diffrn_orient_matrix_UB_33      -0.0336780000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6307
_reflns_number_total             7520
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         3.914
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.039
_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)+(0.0823P)²+13.4051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1695
_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. Others
 Fixed Sof: H44A(0.5) H44B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28), C31(H31), C32(H32),
  C34(H34), C35(H35), C38(H38), C39(H39), C41(H41), C42(H42)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C43(H43A,H43B,
 H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.250000 -0.04798(3) 0.250000 0.03344(16) Uani 1 2 d S T P . .
Sb2 Sb 0.500000 0.500000 0.000000 0.03660(17) Uani 1 2 d S T P . .
Cl1 Cl 0.6760(3) 0.00004(17) 0.3059(2) 0.1241(13) Uani 1 1 d . . . . .
F1 F 0.2832(4) 0.0232(2) 0.1854(2) 0.0676(13) Uani 1 1 d . . . . .
F2 F 0.2911(5) -0.1185(2) 0.1883(3) 0.0833(17) Uani 1 1 d . . . . .
F3 F 0.3904(5) -0.0477(4) 0.2998(5) 0.125(3) Uani 1 1 d . . . . .
F4 F 0.4601(4) 0.5245(3) 0.0914(2) 0.0726(14) Uani 1 1 d . . . . .
F5 F 0.6449(3) 0.5047(2) 0.0439(3) 0.0604(11) Uani 1 1 d . . . . .
F6 F 0.4992(3) 0.4058(2) 0.0283(2) 0.0605(11) Uani 1 1 d . . . . .
O1 O 0.6176(4) 0.7544(2) 0.3197(2) 0.0450(11) Uani 1 1 d . . . . .
O2 O 0.6211(5) 0.0550(3) 0.0138(3) 0.0625(15) Uani 1 1 d . . . . .
O3 O 0.0282(4) 0.1659(3) 0.6033(3) 0.0573(13) Uani 1 1 d . . . . .
N1 N 0.4485(3) 0.3672(2) 0.4028(2) 0.0217(8) Uani 1 1 d . . . . .
N2 N 0.5648(3) 0.3464(2) 0.3132(2) 0.0202(8) Uani 1 1 d . . . . .
N3 N 0.4676(3) 0.2511(2) 0.3579(2) 0.0236(8) Uani 1 1 d . . . . .
C1 C 0.3722(4) 0.3469(3) 0.4450(2) 0.0233(10) Uani 1 1 d . . . . .
C2 C 0.3365(4) 0.4114(3) 0.4753(3) 0.0289(11) Uani 1 1 d . . . . .
H2 H 0.285252 0.415141 0.508606 0.035 Uiso 1 1 calc R . . . .
C3 C 0.3891(4) 0.4666(3) 0.4479(3) 0.0266(11) Uani 1 1 d . . . . .
H3 H 0.380383 0.515219 0.458722 0.032 Uiso 1 1 calc R . . . .
C4 C 0.4599(4) 0.4382(3) 0.3997(2) 0.0216(10) Uani 1 1 d . . . . .
C5 C 0.5268(4) 0.4660(3) 0.3496(2) 0.0221(10) Uani 1 1 d . . . . .
C6 C 0.5702(4) 0.4171(3) 0.3005(3) 0.0230(10) Uani 1 1 d . . . . .
C7 C 0.5993(4) 0.4249(3) 0.2267(3) 0.0255(10) Uani 1 1 d . . . . .
H7 H 0.613148 0.468147 0.203165 0.031 Uiso 1 1 calc R . . . .
C8 C 0.6031(4) 0.3584(3) 0.1971(3) 0.0274(11) Uani 1 1 d . . . . .
H8 H 0.619227 0.347490 0.148809 0.033 Uiso 1 1 calc R . . . .
C9 C 0.5787(4) 0.3080(3) 0.2512(3) 0.0244(10) Uani 1 1 d . . . . .
C10 C 0.5447(4) 0.2354(3) 0.2455(3) 0.0252(10) Uani 1 1 d . . . . .
C11 C 0.4839(4) 0.2086(3) 0.3005(3) 0.0272(11) Uani 1 1 d . . . . .
C12 C 0.4147(5) 0.1483(3) 0.3045(3) 0.0352(12) Uani 1 1 d . . . . .
H12 H 0.410721 0.107475 0.273687 0.042 Uiso 1 1 calc R . . . .
C13 C 0.3553(5) 0.1608(3) 0.3613(3) 0.0340(12) Uani 1 1 d . . . . .
H13 H 0.301673 0.130561 0.375688 0.041 Uiso 1 1 calc R . . . .
C14 C 0.3884(4) 0.2272(3) 0.3947(3) 0.0259(10) Uani 1 1 d . . . . .
C15 C 0.3422(4) 0.2741(3) 0.4440(3) 0.0274(11) Uani 1 1 d . . . . .
C16 C 0.5468(4) 0.5412(3) 0.3420(3) 0.0251(10) Uani 1 1 d . . . . .
C17 C 0.4670(4) 0.5926(3) 0.3472(3) 0.0276(11) Uani 1 1 d . . . . .
H17 H 0.397545 0.578101 0.355804 0.033 Uiso 1 1 calc R . . . .
C18 C 0.4881(5) 0.6636(3) 0.3401(3) 0.0307(11) Uani 1 1 d . . . . .
H18 H 0.433238 0.697527 0.343345 0.037 Uiso 1 1 calc R . . . .
C19 C 0.5904(5) 0.6857(3) 0.3282(3) 0.0328(12) Uani 1 1 d . . . . .
C20 C 0.6706(5) 0.6356(3) 0.3245(3) 0.0319(12) Uani 1 1 d . . . . .
H20 H 0.740970 0.650444 0.318336 0.038 Uiso 1 1 calc R . . . .
C21 C 0.6489(4) 0.5652(3) 0.3296(3) 0.0279(11) Uani 1 1 d . . . . .
H21 H 0.703639 0.531689 0.324735 0.034 Uiso 1 1 calc R . . . .
C22 C 0.5380(6) 0.8070(4) 0.3233(4) 0.0557(18) Uani 1 1 d . . . . .
H22A H 0.480056 0.801304 0.281070 0.083 Uiso 1 1 calc GR . . . .
H22B H 0.570388 0.853972 0.321215 0.083 Uiso 1 1 calc GR . . . .
H22C H 0.508608 0.802029 0.370144 0.083 Uiso 1 1 calc GR . . . .
C23 C 0.5616(4) 0.1934(3) 0.1811(3) 0.0288(11) Uani 1 1 d . . . . .
C24 C 0.6581(5) 0.1992(3) 0.1511(3) 0.0357(13) Uani 1 1 d . . . . .
H24 H 0.709973 0.233433 0.170808 0.043 Uiso 1 1 calc R . . . .
C25 C 0.6788(6) 0.1559(3) 0.0933(4) 0.0467(16) Uani 1 1 d . . . . .
H25 H 0.743206 0.161932 0.072502 0.056 Uiso 1 1 calc R . . . .
C26 C 0.6060(6) 0.1040(3) 0.0659(3) 0.0466(16) Uani 1 1 d . . . . .
C27 C 0.5069(5) 0.0996(3) 0.0920(3) 0.0397(13) Uani 1 1 d . . . . .
H27 H 0.454508 0.066216 0.071025 0.048 Uiso 1 1 calc R . . . .
C28 C 0.4857(5) 0.1439(3) 0.1483(3) 0.0359(12) Uani 1 1 d . . . . .
H28 H 0.417922 0.140936 0.165288 0.043 Uiso 1 1 calc R . . . .
C29 C 0.7185(10) 0.0589(5) -0.0169(6) 0.099(4) Uani 1 1 d . . . . .
H29A H 0.720169 0.020781 -0.053328 0.149 Uiso 1 1 calc GR . . . .
H29B H 0.779804 0.053892 0.023125 0.149 Uiso 1 1 calc GR . . . .
H29C H 0.722627 0.104700 -0.041591 0.149 Uiso 1 1 calc GR . . . .
C30 C 0.2599(4) 0.2462(3) 0.4860(3) 0.0304(11) Uani 1 1 d . . . . .
C31 C 0.2726(5) 0.1780(3) 0.5163(3) 0.0345(12) Uani 1 1 d . . . . .
H31 H 0.333876 0.150856 0.509210 0.041 Uiso 1 1 calc R . . . .
C32 C 0.1973(5) 0.1494(3) 0.5564(3) 0.0396(13) Uani 1 1 d . . . . .
H32 H 0.207306 0.103451 0.577567 0.048 Uiso 1 1 calc R . . . .
C33 C 0.1074(5) 0.1890(3) 0.5651(4) 0.0437(15) Uani 1 1 d . . . . .
C34 C 0.0921(5) 0.2561(4) 0.5337(4) 0.0443(15) Uani 1 1 d . . . . .
H34 H 0.029011 0.282203 0.538619 0.053 Uiso 1 1 calc R . . . .
C35 C 0.1684(5) 0.2846(3) 0.4955(3) 0.0357(12) Uani 1 1 d . . . . .
H35 H 0.158624 0.330973 0.475469 0.043 Uiso 1 1 calc R . . . .
C36 C 0.0452(7) 0.0990(4) 0.6395(5) 0.069(2) Uani 1 1 d . . . . .
H36A H 0.046564 0.061843 0.601957 0.104 Uiso 1 1 calc GR . . . .
H36B H -0.013316 0.089645 0.668298 0.104 Uiso 1 1 calc GR . . . .
H36C H 0.113981 0.099613 0.673088 0.104 Uiso 1 1 calc GR . . . .
C37 C 0.6257(4) 0.3040(3) 0.4526(3) 0.0274(11) Uani 1 1 d . . . . .
C38 C 0.6275(5) 0.2470(3) 0.5017(3) 0.0338(12) Uani 1 1 d . . . . .
H38 H 0.576357 0.210232 0.489568 0.041 Uiso 1 1 calc R . . . .
C39 C 0.6983(5) 0.2413(3) 0.5658(3) 0.0380(13) Uani 1 1 d . . . . .
H39 H 0.695763 0.200961 0.596791 0.046 Uiso 1 1 calc R . . . .
C40 C 0.7728(5) 0.2926(3) 0.5864(3) 0.0382(13) Uani 1 1 d . . . . .
C41 C 0.7756(5) 0.3509(3) 0.5387(3) 0.0389(13) Uani 1 1 d . . . . .
H41 H 0.826844 0.387473 0.551646 0.047 Uiso 1 1 calc R . . . .
C42 C 0.7037(4) 0.3553(3) 0.4726(3) 0.0320(12) Uani 1 1 d . . . . .
H42 H 0.707994 0.394424 0.440304 0.038 Uiso 1 1 calc R . . . .
C43 C 0.8463(6) 0.2915(4) 0.6587(3) 0.0496(16) Uani 1 1 d . . . . .
H43A H 0.892934 0.333284 0.662308 0.074 Uiso 1 1 calc GR . . . .
H43B H 0.890681 0.248644 0.661709 0.074 Uiso 1 1 calc GR . . . .
H43C H 0.803864 0.291790 0.699851 0.074 Uiso 1 1 calc GR . . . .
C44 C 0.750000 0.0452(6) 0.250000 0.086(5) Uani 1 2 d S T P . .
H44A H 0.699953 0.076354 0.217415 0.103 Uiso 0.5 1 calc R . . . .
H44B H 0.800048 0.076355 0.282584 0.103 Uiso 0.5 1 calc R . . . .
B1 B 0.5303(5) 0.3166(3) 0.3825(3) 0.0247(11) 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
Sb1 F1 1.873(4) . ?
Sb1 F1 1.873(4) 2 ?
Sb1 F2 1.862(4) . ?
Sb1 F2 1.862(4) 2 ?
Sb1 F3 1.857(6) 2 ?
Sb1 F3 1.857(6) . ?
Sb2 F4 1.860(4) . ?
Sb2 F4 1.860(4) 3_665 ?
Sb2 F5 1.877(4) . ?
Sb2 F5 1.877(4) 3_665 ?
Sb2 F6 1.854(4) 3_665 ?
Sb2 F6 1.854(4) . ?
Cl1 C44 1.704(7) . ?
O1 C19 1.357(7) . ?
O1 C22 1.419(9) . ?
O2 C26 1.356(7) . ?
O2 C29 1.421(10) . ?
O3 C33 1.368(7) . ?
O3 C36 1.425(9) . ?
N1 C1 1.368(6) . ?
N1 C4 1.352(7) . ?
N1 B1 1.490(7) . ?
N2 C6 1.359(7) . ?
N2 C9 1.372(6) . ?
N2 B1 1.499(7) . ?
N3 C11 1.354(6) . ?
N3 C14 1.356(6) . ?
N3 B1 1.500(7) . ?
C1 C2 1.437(7) . ?
C1 C15 1.427(8) . ?
C2 C3 1.367(8) . ?
C3 C4 1.442(7) . ?
C4 C5 1.427(7) . ?
C5 C6 1.447(7) . ?
C5 C16 1.453(7) . ?
C6 C7 1.445(7) . ?
C7 C8 1.372(7) . ?
C8 C9 1.433(7) . ?
C9 C10 1.436(8) . ?
C10 C11 1.437(7) . ?
C10 C23 1.453(7) . ?
C11 C12 1.441(8) . ?
C12 C13 1.380(8) . ?
C13 C14 1.427(8) . ?
C14 C15 1.441(7) . ?
C15 C30 1.471(7) . ?
C16 C17 1.410(7) . ?
C16 C21 1.411(7) . ?
C17 C18 1.378(8) . ?
C18 C19 1.399(8) . ?
C19 C20 1.394(8) . ?
C20 C21 1.363(8) . ?
C23 C24 1.406(8) . ?
C23 C28 1.403(8) . ?
C24 C25 1.383(8) . ?
C25 C26 1.383(10) . ?
C26 C27 1.400(9) . ?
C27 C28 1.376(8) . ?
C30 C31 1.402(8) . ?
C30 C35 1.393(8) . ?
C31 C32 1.387(8) . ?
C32 C33 1.383(9) . ?
C33 C34 1.393(10) . ?
C34 C35 1.373(8) . ?
C37 C38 1.395(8) . ?
C37 C42 1.387(8) . ?
C37 B1 1.628(7) . ?
C38 C39 1.358(8) . ?
C39 C40 1.360(9) . ?
C40 C41 1.405(9) . ?
C40 C43 1.487(8) . ?
C41 C42 1.390(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
F1 Sb1 F1 88.1(3) 2 . ?
F2 Sb1 F1 91.8(2) 2 2 ?
F2 Sb1 F1 176.8(3) 2 . ?
F2 Sb1 F1 91.8(2) . . ?
F2 Sb1 F1 176.8(3) . 2 ?
F2 Sb1 F2 88.6(3) 2 . ?
F3 Sb1 F1 91.0(3) 2 2 ?
F3 Sb1 F1 88.8(3) 2 . ?
F3 Sb1 F1 91.0(3) . . ?
F3 Sb1 F1 88.8(3) . 2 ?
F3 Sb1 F2 88.0(3) . . ?
F3 Sb1 F2 92.3(4) . 2 ?
F3 Sb1 F2 88.0(3) 2 2 ?
F3 Sb1 F2 92.3(4) 2 . ?
F3 Sb1 F3 179.7(5) 2 . ?
F4 Sb2 F4 180.0 3_665 . ?
F4 Sb2 F5 89.2(2) . . ?
F4 Sb2 F5 90.8(2) . 3_665 ?
F4 Sb2 F5 89.2(2) 3_665 3_665 ?
F4 Sb2 F5 90.8(2) 3_665 . ?
F5 Sb2 F5 180.0 . 3_665 ?
F6 Sb2 F4 88.8(2) . . ?
F6 Sb2 F4 91.2(2) . 3_665 ?
F6 Sb2 F4 91.2(2) 3_665 . ?
F6 Sb2 F4 88.8(2) 3_665 3_665 ?
F6 Sb2 F5 91.53(18) . 3_665 ?
F6 Sb2 F5 91.53(18) 3_665 . ?
F6 Sb2 F5 88.47(18) 3_665 3_665 ?
F6 Sb2 F5 88.47(18) . . ?
F6 Sb2 F6 180.0 3_665 . ?
C19 O1 C22 118.2(5) . . ?
C26 O2 C29 117.1(6) . . ?
C33 O3 C36 116.5(6) . . ?
C1 N1 B1 121.7(4) . . ?
C4 N1 C1 112.9(4) . . ?
C4 N1 B1 123.0(4) . . ?
C6 N2 C9 111.4(4) . . ?
C6 N2 B1 122.7(4) . . ?
C9 N2 B1 125.2(4) . . ?
C11 N3 C14 112.8(4) . . ?
C11 N3 B1 125.8(4) . . ?
C14 N3 B1 121.4(4) . . ?
N1 C1 C2 105.1(4) . . ?
N1 C1 C15 117.9(4) . . ?
C15 C1 C2 136.7(5) . . ?
C3 C2 C1 108.3(4) . . ?
C2 C3 C4 108.2(5) . . ?
N1 C4 C3 105.4(4) . . ?
N1 C4 C5 118.0(4) . . ?
C5 C4 C3 136.4(5) . . ?
C4 C5 C6 117.9(4) . . ?
C4 C5 C16 123.2(4) . . ?
C6 C5 C16 118.7(4) . . ?
N2 C6 C5 119.3(4) . . ?
N2 C6 C7 106.5(4) . . ?
C7 C6 C5 132.5(5) . . ?
C8 C7 C6 107.3(5) . . ?
C7 C8 C9 108.5(4) . . ?
N2 C9 C8 106.0(4) . . ?
N2 C9 C10 119.4(4) . . ?
C8 C9 C10 132.7(4) . . ?
C9 C10 C11 118.1(4) . . ?
C9 C10 C23 120.1(5) . . ?
C11 C10 C23 121.5(5) . . ?
N3 C11 C10 118.8(5) . . ?
N3 C11 C12 105.6(4) . . ?
C10 C11 C12 134.6(5) . . ?
C13 C12 C11 107.5(5) . . ?
C12 C13 C14 108.1(5) . . ?
N3 C14 C13 105.9(4) . . ?
N3 C14 C15 119.6(5) . . ?
C13 C14 C15 133.2(5) . . ?
C1 C15 C14 118.2(4) . . ?
C1 C15 C30 122.9(5) . . ?
C14 C15 C30 118.7(5) . . ?
C17 C16 C5 122.2(5) . . ?
C17 C16 C21 117.4(5) . . ?
C21 C16 C5 120.3(5) . . ?
C18 C17 C16 121.1(5) . . ?
C17 C18 C19 120.0(5) . . ?
O1 C19 C18 123.8(5) . . ?
O1 C19 C20 116.7(5) . . ?
C20 C19 C18 119.5(5) . . ?
C21 C20 C19 120.4(5) . . ?
C20 C21 C16 121.5(5) . . ?
C24 C23 C10 120.5(5) . . ?
C28 C23 C10 122.2(5) . . ?
C28 C23 C24 117.3(5) . . ?
C25 C24 C23 121.2(6) . . ?
C26 C25 C24 120.1(6) . . ?
O2 C26 C25 125.5(6) . . ?
O2 C26 C27 114.8(6) . . ?
C25 C26 C27 119.6(5) . . ?
C28 C27 C26 119.8(6) . . ?
C27 C28 C23 121.6(6) . . ?
C31 C30 C15 119.0(5) . . ?
C35 C30 C15 122.4(5) . . ?
C35 C30 C31 118.5(5) . . ?
C32 C31 C30 121.2(6) . . ?
C33 C32 C31 118.8(6) . . ?
O3 C33 C32 123.7(6) . . ?
O3 C33 C34 115.6(6) . . ?
C32 C33 C34 120.8(5) . . ?
C35 C34 C33 120.0(6) . . ?
C34 C35 C30 120.7(6) . . ?
C38 C37 B1 123.4(5) . . ?
C42 C37 C38 115.5(5) . . ?
C42 C37 B1 120.6(5) . . ?
C39 C38 C37 123.6(6) . . ?
C38 C39 C40 120.8(6) . . ?
C39 C40 C41 118.1(5) . . ?
C39 C40 C43 122.8(6) . . ?
C41 C40 C43 118.9(6) . . ?
C42 C41 C40 120.2(6) . . ?
C37 C42 C41 121.7(5) . . ?
Cl1 C44 Cl1 119.9(7) 2_655 . ?
N1 B1 N2 105.2(4) . . ?
N1 B1 N3 104.6(4) . . ?
N1 B1 C37 110.9(4) . . ?
N2 B1 N3 105.5(4) . . ?
N2 B1 C37 115.9(4) . . ?
N3 B1 C37 113.8(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 0.000 0.000 0.000 104 25 ' '
2 0.076 0.356 0.663 10 -1 ' '
3 0.250 0.424 0.250 141 33 ' '
4 0.250 0.149 0.750 12 0 ' '
5 0.500 0.000 0.500 104 25 ' '
6 0.424 0.356 0.837 11 -1 ' '
7 0.576 0.644 0.163 11 -1 ' '
8 0.750 0.576 0.750 140 33 ' '
9 0.750 0.851 0.250 12 0 ' '
10 0.924 0.644 0.337 11 -1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.875
_oxdiff_exptl_absorpt_empirical_full_min 0.656
####################################################################### 
# 
# 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_exp_3824
_database_code_depnum_ccdc_archive 'CCDC 2381943'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-06-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H34 B N3 O3'
_chemical_formula_sum            'C43 H34 B N3 O3'
_chemical_formula_weight         651.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H30 N3 O3 B'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   7.9203(3)
_cell_length_b                   11.6190(6)
_cell_length_c                   18.9943(8)
_cell_angle_alpha                77.130(4)
_cell_angle_beta                 87.008(3)
_cell_angle_gamma                71.179(4)
_cell_volume                     1612.58(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3350
_cell_measurement_temperature    99.98(18)
_cell_measurement_theta_max      71.6900
_cell_measurement_theta_min      2.3900
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.1199
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9587
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         2.387
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  94.00   1.00    2.50    --   34.23  38.00 -60.00   76
  2  ω     69.00  96.00   1.00    2.50    --   34.23  38.00-150.00   27
  3  ω     34.00 102.00   1.00    2.50    --   34.23  77.00 -60.00   68
  4  ω     88.00 170.00   1.00   10.00    --  105.88  30.00-180.00   82
  5  ω     88.00 174.00   1.00   10.00    --  105.88  45.00-150.00   86
  6  ω     95.00 122.00   1.00   10.00    --  105.88 -61.00  30.00   27
  7  ω     56.00 109.00   1.00   10.00    --  105.88 -94.00  90.00   53
  8  ω     52.00 124.00   1.00   10.00    --  105.88 -61.00 120.00   72
  9  ω     49.00 122.00   1.00   10.00    --  105.88-128.00 -45.00   73
 10  ω     53.00  85.00   1.00   10.00    --  105.88 -94.00-180.00   32
 11  ω     38.00  90.00   1.00   10.00    --  105.88 -94.00 -30.00   52
 12  ω     43.00 119.00   1.00   10.00    --  105.88 -45.00   0.00   76
 13  ω     87.00 154.00   1.00   10.00    --  105.88  30.00 -90.00   67
 14  ω    100.00 173.00   1.00   10.00    --  105.88  61.00 120.00   73
 15  ω     59.00 109.00   1.00   10.00    --  105.88 178.00  30.00   50
 16  ω     -7.00  38.00   1.00    2.50    --   34.23 -57.00  90.00   45
 17  ω     33.00  71.00   1.00    2.50    --   34.23 -99.00 120.00   38
 18  ω     36.00  66.00   1.00   10.00    --  105.88-111.00  30.00   30
 19  ω     36.00 109.00   1.00   10.00    --  105.88-111.00  60.00   73
 20  ω     24.00  87.00   1.00    2.50    --   34.23-125.00  30.00   63
 21  ω    -33.00  59.00   1.00    2.50    --   34.23 -77.00-180.00   92
 22  ω    -33.00  48.00   1.00    2.50    --   34.23 -57.00  30.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0033915000
_diffrn_orient_matrix_UB_12      -0.0093099000
_diffrn_orient_matrix_UB_13      0.0822154000
_diffrn_orient_matrix_UB_21      0.0142044000
_diffrn_orient_matrix_UB_22      0.1321292000
_diffrn_orient_matrix_UB_23      -0.0122302000
_diffrn_orient_matrix_UB_31      -0.2050228000
_diffrn_orient_matrix_UB_32      0.0552715000
_diffrn_orient_matrix_UB_33      -0.0039856000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4228
_reflns_number_total             5668
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.331
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      1.066
_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)+(0.1058P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.2039
_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 Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28), C31(H31), C32(H32),
  C34(H34), C35(H35), C38(H38), C39(H39), C41(H41), C42(H42)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C43(H43A,H43B,
 H43C)
;
_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
O1 O 1.6053(3) 0.1614(2) 1.00878(12) 0.0276(5) Uani 1 1 d . . . . .
O2 O 0.9574(3) 0.9518(2) 0.32851(11) 0.0250(5) Uani 1 1 d . . . . .
O3 O -0.2940(3) 0.8695(2) 0.86970(12) 0.0229(5) Uani 1 1 d . . . . .
N1 N 0.6953(3) 0.4935(2) 0.79110(13) 0.0173(5) Uani 1 1 d . . . . .
N2 N 0.5986(3) 0.6194(2) 0.67555(13) 0.0180(5) Uani 1 1 d . . . . .
N3 N 0.9016(3) 0.4947(2) 0.69659(13) 0.0183(5) Uani 1 1 d . . . . .
C1 C 0.8292(4) 0.4303(3) 0.84184(16) 0.0193(6) Uani 1 1 d . . . . .
C2 C 0.7451(4) 0.4334(3) 0.91055(16) 0.0209(6) Uani 1 1 d . . . . .
H2 H 0.801888 0.394690 0.956528 0.025 Uiso 1 1 calc R . . . .
C3 C 0.5678(4) 0.5026(3) 0.89805(16) 0.0194(6) Uani 1 1 d . . . . .
H3 H 0.480340 0.518549 0.933921 0.023 Uiso 1 1 calc R . . . .
C4 C 0.5380(4) 0.5462(3) 0.82153(15) 0.0178(6) Uani 1 1 d . . . . .
C5 C 0.3975(4) 0.6382(3) 0.77520(16) 0.0181(6) Uani 1 1 d . . . . .
C6 C 0.4406(4) 0.6809(3) 0.70277(16) 0.0174(6) Uani 1 1 d . . . . .
C7 C 0.3680(4) 0.7956(3) 0.64996(16) 0.0193(6) Uani 1 1 d . . . . .
H7 H 0.255447 0.856991 0.651921 0.023 Uiso 1 1 calc R . . . .
C8 C 0.4903(4) 0.8002(3) 0.59642(15) 0.0201(6) Uani 1 1 d . . . . .
H8 H 0.477632 0.865821 0.554975 0.024 Uiso 1 1 calc R . . . .
C9 C 0.6405(4) 0.6890(3) 0.61376(15) 0.0184(6) Uani 1 1 d . . . . .
C10 C 0.8187(4) 0.6531(3) 0.58858(16) 0.0192(6) Uani 1 1 d . . . . .
C11 C 0.9509(4) 0.5583(3) 0.63432(15) 0.0185(6) Uani 1 1 d . . . . .
C12 C 1.1435(4) 0.5231(3) 0.63875(16) 0.0200(6) Uani 1 1 d . . . . .
H12 H 1.218744 0.547825 0.602030 0.024 Uiso 1 1 calc R . . . .
C13 C 1.1974(4) 0.4478(3) 0.70528(16) 0.0208(6) Uani 1 1 d . . . . .
H13 H 1.317219 0.411376 0.722866 0.025 Uiso 1 1 calc R . . . .
C14 C 1.0418(4) 0.4330(3) 0.74438(16) 0.0185(6) Uani 1 1 d . . . . .
C15 C 1.0078(4) 0.3920(3) 0.81821(16) 0.0194(6) Uani 1 1 d . . . . .
C16 C 0.2179(4) 0.6977(3) 0.80179(16) 0.0185(6) Uani 1 1 d . . . . .
C17 C 0.1879(4) 0.7329(3) 0.86832(15) 0.0190(6) Uani 1 1 d . . . . .
H17 H 0.286396 0.718624 0.899238 0.023 Uiso 1 1 calc R . . . .
C18 C 0.0160(4) 0.7883(3) 0.88979(16) 0.0210(6) Uani 1 1 d . . . . .
H18 H -0.001793 0.810894 0.935367 0.025 Uiso 1 1 calc R . . . .
C19 C -0.1315(4) 0.8114(3) 0.84494(16) 0.0199(6) Uani 1 1 d . . . . .
C20 C -0.1037(4) 0.7767(3) 0.77860(16) 0.0197(6) Uani 1 1 d . . . . .
H20 H -0.202370 0.790556 0.747832 0.024 Uiso 1 1 calc R . . . .
C21 C 0.0684(4) 0.7220(3) 0.75769(16) 0.0208(6) Uani 1 1 d . . . . .
H21 H 0.085831 0.700256 0.711894 0.025 Uiso 1 1 calc R . . . .
C22 C -0.4467(4) 0.8712(3) 0.83158(17) 0.0247(6) Uani 1 1 d . . . . .
H22A H -0.451996 0.921864 0.782530 0.037 Uiso 1 1 calc GR . . . .
H22B H -0.555265 0.906897 0.856992 0.037 Uiso 1 1 calc GR . . . .
H22C H -0.437144 0.785924 0.829169 0.037 Uiso 1 1 calc GR . . . .
C23 C 0.8628(4) 0.7269(3) 0.51988(16) 0.0198(6) Uani 1 1 d . . . . .
C24 C 0.9496(5) 0.8142(3) 0.51860(18) 0.0317(7) Uani 1 1 d . . . . .
H24 H 0.988009 0.824471 0.562706 0.038 Uiso 1 1 calc R . . . .
C25 C 0.9805(5) 0.8858(3) 0.45432(18) 0.0316(7) Uani 1 1 d . . . . .
H25 H 1.039678 0.945035 0.454594 0.038 Uiso 1 1 calc R . . . .
C26 C 0.9262(4) 0.8727(3) 0.38874(16) 0.0201(6) Uani 1 1 d . . . . .
C27 C 0.8474(4) 0.7830(3) 0.38869(17) 0.0277(7) Uani 1 1 d . . . . .
H27 H 0.815497 0.769650 0.344369 0.033 Uiso 1 1 calc R . . . .
C28 C 0.8149(5) 0.7119(3) 0.45424(18) 0.0298(7) Uani 1 1 d . . . . .
H28 H 0.758260 0.651331 0.453855 0.036 Uiso 1 1 calc R . . . .
C29 C 0.9005(4) 0.9425(3) 0.26086(16) 0.0277(7) Uani 1 1 d . . . . .
H29A H 0.933618 1.002030 0.222040 0.042 Uiso 1 1 calc GR . . . .
H29B H 0.770700 0.961260 0.260318 0.042 Uiso 1 1 calc GR . . . .
H29C H 0.958019 0.857779 0.253567 0.042 Uiso 1 1 calc GR . . . .
C30 C 1.1614(4) 0.3275(3) 0.86926(16) 0.0187(6) Uani 1 1 d . . . . .
C31 C 1.1761(4) 0.3677(3) 0.93250(17) 0.0217(6) Uani 1 1 d . . . . .
H31 H 1.082922 0.435499 0.944355 0.026 Uiso 1 1 calc R . . . .
C32 C 1.3242(4) 0.3098(3) 0.97750(16) 0.0221(6) Uani 1 1 d . . . . .
H32 H 1.332028 0.337710 1.020217 0.026 Uiso 1 1 calc R . . . .
C33 C 1.4619(4) 0.2110(3) 0.96081(16) 0.0213(6) Uani 1 1 d . . . . .
C34 C 1.4505(4) 0.1682(3) 0.89956(16) 0.0224(6) Uani 1 1 d . . . . .
H34 H 1.543564 0.099592 0.888490 0.027 Uiso 1 1 calc R . . . .
C35 C 1.3002(4) 0.2274(3) 0.85412(16) 0.0217(6) Uani 1 1 d . . . . .
H35 H 1.292533 0.198559 0.811745 0.026 Uiso 1 1 calc R . . . .
C36 C 1.7523(4) 0.0635(3) 0.99140(19) 0.0324(7) Uani 1 1 d . . . . .
H36A H 1.797915 0.092894 0.944185 0.049 Uiso 1 1 calc GR . . . .
H36B H 1.713223 -0.007745 0.989754 0.049 Uiso 1 1 calc GR . . . .
H36C H 1.846994 0.038096 1.028299 0.049 Uiso 1 1 calc GR . . . .
C37 C 0.6724(3) 0.3789(3) 0.68957(15) 0.0185(6) Uani 1 1 d . . . . .
C38 C 0.6426(4) 0.3819(3) 0.61692(16) 0.0228(6) Uani 1 1 d . . . . .
H38 H 0.639236 0.454366 0.581263 0.027 Uiso 1 1 calc R . . . .
C39 C 0.6176(4) 0.2805(3) 0.59582(17) 0.0260(7) Uani 1 1 d . . . . .
H39 H 0.597784 0.285105 0.546231 0.031 Uiso 1 1 calc R . . . .
C40 C 0.6216(4) 0.1732(3) 0.64660(18) 0.0249(6) Uani 1 1 d . . . . .
C41 C 0.6454(4) 0.1701(3) 0.71923(17) 0.0224(6) Uani 1 1 d . . . . .
H41 H 0.644047 0.098597 0.754845 0.027 Uiso 1 1 calc R . . . .
C42 C 0.6714(4) 0.2710(3) 0.74011(16) 0.0205(6) Uani 1 1 d . . . . .
H42 H 0.688833 0.266458 0.789885 0.025 Uiso 1 1 calc R . . . .
C43 C 0.6075(5) 0.0591(3) 0.62405(19) 0.0330(8) Uani 1 1 d . . . . .
H43A H 0.717630 -0.010596 0.638156 0.050 Uiso 1 1 calc GR . . . .
H43B H 0.589812 0.077463 0.571549 0.050 Uiso 1 1 calc GR . . . .
H43C H 0.506156 0.036937 0.647908 0.050 Uiso 1 1 calc GR . . . .
B1 B 0.7149(4) 0.4918(3) 0.71249(17) 0.0173(6) 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
O1 C33 1.379(3) . ?
O1 C36 1.425(4) . ?
O2 C26 1.365(4) . ?
O2 C29 1.421(4) . ?
O3 C19 1.361(4) . ?
O3 C22 1.434(3) . ?
N1 C1 1.372(4) . ?
N1 C4 1.361(4) . ?
N1 B1 1.497(4) . ?
N2 C6 1.365(4) . ?
N2 C9 1.360(4) . ?
N2 B1 1.504(4) . ?
N3 C11 1.359(4) . ?
N3 C14 1.368(4) . ?
N3 B1 1.504(4) . ?
C1 C2 1.436(4) . ?
C1 C15 1.420(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.434(4) . ?
C4 C5 1.439(4) . ?
C5 C6 1.418(4) . ?
C5 C16 1.484(4) . ?
C6 C7 1.444(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.433(4) . ?
C9 C10 1.426(4) . ?
C10 C11 1.410(4) . ?
C10 C23 1.486(4) . ?
C11 C12 1.448(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.366(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.444(4) . ?
C14 C15 1.418(4) . ?
C15 C30 1.481(4) . ?
C16 C17 1.399(4) . ?
C16 C21 1.402(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.401(4) . ?
C19 C20 1.392(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(4) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.393(5) . ?
C23 C28 1.385(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(4) . ?
C26 C27 1.377(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(5) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.405(4) . ?
C30 C35 1.391(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(4) . ?
C33 C34 1.380(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.396(4) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.403(4) . ?
C37 C42 1.401(4) . ?
C37 B1 1.605(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.398(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(5) . ?
C40 C41 1.393(4) . ?
C40 C43 1.518(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(4) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C33 O1 C36 117.0(2) . . ?
C26 O2 C29 117.3(2) . . ?
C19 O3 C22 116.5(2) . . ?
C1 N1 B1 123.7(2) . . ?
C4 N1 C1 112.1(2) . . ?
C4 N1 B1 123.8(2) . . ?
C6 N2 B1 123.0(2) . . ?
C9 N2 C6 112.3(2) . . ?
C9 N2 B1 124.7(2) . . ?
C11 N3 C14 112.4(2) . . ?
C11 N3 B1 124.6(2) . . ?
C14 N3 B1 123.0(2) . . ?
N1 C1 C2 105.5(2) . . ?
N1 C1 C15 118.6(3) . . ?
C15 C1 C2 135.4(3) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 C1 108.0(3) . . ?
C3 C2 H2 126.0 . . ?
C2 C3 H3 125.9 . . ?
C2 C3 C4 108.2(3) . . ?
C4 C3 H3 125.9 . . ?
N1 C4 C3 105.8(2) . . ?
N1 C4 C5 118.2(3) . . ?
C3 C4 C5 135.4(3) . . ?
C4 C5 C16 122.9(3) . . ?
C6 C5 C4 117.4(2) . . ?
C6 C5 C16 119.4(3) . . ?
N2 C6 C5 120.0(3) . . ?
N2 C6 C7 105.5(3) . . ?
C5 C6 C7 133.3(3) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 C6 107.8(3) . . ?
C8 C7 H7 126.1 . . ?
C7 C8 H8 125.9 . . ?
C7 C8 C9 108.3(3) . . ?
C9 C8 H8 125.9 . . ?
N2 C9 C8 105.9(2) . . ?
N2 C9 C10 119.1(3) . . ?
C10 C9 C8 133.8(3) . . ?
C9 C10 C23 119.0(3) . . ?
C11 C10 C9 118.3(3) . . ?
C11 C10 C23 122.2(3) . . ?
N3 C11 C10 119.3(3) . . ?
N3 C11 C12 105.7(2) . . ?
C10 C11 C12 133.8(3) . . ?
C11 C12 H12 126.2 . . ?
C13 C12 C11 107.7(3) . . ?
C13 C12 H12 126.2 . . ?
C12 C13 H13 125.7 . . ?
C12 C13 C14 108.6(3) . . ?
C14 C13 H13 125.7 . . ?
N3 C14 C13 105.1(3) . . ?
N3 C14 C15 119.5(2) . . ?
C15 C14 C13 134.2(3) . . ?
C1 C15 C30 122.3(3) . . ?
C14 C15 C1 118.4(3) . . ?
C14 C15 C30 118.6(3) . . ?
C17 C16 C5 123.9(3) . . ?
C17 C16 C21 117.4(3) . . ?
C21 C16 C5 118.6(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
O3 C19 C18 116.4(3) . . ?
O3 C19 C20 124.5(3) . . ?
C20 C19 C18 119.1(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.2 . . ?
C16 C21 H21 118.9 . . ?
C20 C21 C16 122.2(3) . . ?
C20 C21 H21 118.9 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C10 122.1(3) . . ?
C28 C23 C10 120.2(3) . . ?
C28 C23 C24 117.7(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(3) . . ?
C26 C25 H25 119.6 . . ?
O2 C26 C25 115.9(3) . . ?
O2 C26 C27 125.0(3) . . ?
C27 C26 C25 119.1(3) . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.5(3) . . ?
C28 C27 H27 120.3 . . ?
C23 C28 C27 121.9(3) . . ?
C23 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C15 121.7(3) . . ?
C35 C30 C15 120.4(3) . . ?
C35 C30 C31 117.8(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
O1 C33 C32 115.6(3) . . ?
O1 C33 C34 124.0(3) . . ?
C34 C33 C32 120.3(3) . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(3) . . ?
C35 C34 H34 120.5 . . ?
C30 C35 C34 121.7(3) . . ?
C30 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 B1 121.0(3) . . ?
C42 C37 C38 116.9(3) . . ?
C42 C37 B1 122.0(3) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.5(3) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C41 118.6(3) . . ?
C39 C40 C43 121.3(3) . . ?
C41 C40 C43 120.0(3) . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 H42 119.1 . . ?
C41 C42 C37 121.7(3) . . ?
C41 C42 H42 119.1 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N1 B1 N2 103.6(2) . . ?
N1 B1 N3 104.0(2) . . ?
N1 B1 C37 115.2(2) . . ?
N2 B1 C37 114.6(2) . . ?
N3 B1 N2 104.0(2) . . ?
N3 B1 C37 114.0(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.215
_oxdiff_exptl_absorpt_empirical_full_min 0.231
####################################################################### 
# 
# 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_exp_2451
_database_code_depnum_ccdc_archive 'CCDC 2381941'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2022-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(F6 Sb), 3(C H2 Cl2), 2(C36 H27 B N3)'
_chemical_formula_sum            'C75 H60 B2 Cl6 F12 N6 Sb2'
_chemical_formula_weight         1751.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 N3 B Sb F6 Cl2 H40'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.79716(14)
_cell_length_b                   24.2551(4)
_cell_length_c                   36.7052(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.9370(17)
_cell_angle_gamma                90
_cell_volume                     6916.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11315
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.7030
_cell_measurement_theta_min      2.1790
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.172
_exptl_absorpt_coefficient_mu    9.041
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            29830
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.186
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  73.00   1.00    1.00    --   34.23 -99.00  30.00   72
  2  ω     35.00  85.00   1.00    1.00    --   34.23-134.00 -31.00   50
  3  ω     29.00  54.00   1.00    1.00    --   34.23-125.00  90.00   25
  4  ω     61.00  93.00   1.00    1.00    --   34.23-135.00 148.00   32
  5  ω     57.00  82.00   1.00    4.00    --  105.88-135.00 148.00   25
  6  ω     87.00 124.00   1.00    4.00    --  105.88 -61.00  90.00   37
  7  ω     57.00  82.00   1.00    4.00    --  105.88-134.00 -31.00   25
  8  ω     39.00 100.00   1.00    4.00    --  105.88 -77.00 -60.00   61
  9  ω     98.00 124.00   1.00    4.00    --  105.88 -61.00 -60.00   26
 10  ω     91.00 176.00   1.00    4.00    --  105.88  30.00  90.00   85
 11  ω    130.00 158.00   1.00    4.00    --  105.88  77.00 120.00   28
 12  ω     99.00 153.00   1.00    4.00    --  105.88 134.00  34.00   54
 13  ω    109.00 136.00   1.00    4.00    --  105.88 135.00-145.00   27
 14  ω     88.00 167.00   1.00    4.00    --  105.88  61.00-180.00   79
 15  ω     44.00  79.00   1.00    4.00    --  105.88 -61.00 -60.00   35
 16  ω     40.00  65.00   1.00    4.00    --  105.88 -61.00 -90.00   25
 17  ω     54.00 118.00   1.00    4.00    --  105.88 -30.00  30.00   64
 18  ω     25.00  50.00   1.00    1.00    --   34.23 -57.00-180.00   25
 19  ω      5.00  69.00   1.00    1.00    --   34.23 -99.00-180.00   64
 20  ω    -33.00   0.00   1.00    1.00    --   34.23 -57.00-180.00   33
 21  ω     18.00  84.00   1.00    1.00    --   34.23  57.00-150.00   66
 22  ω    -52.00 -12.00   1.00    1.00    --  -34.23 134.00  34.00   40
 23  ω    -41.00 -16.00   1.00    1.00    --  -34.23 135.00-145.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0202584000
_diffrn_orient_matrix_UB_12      -0.0010327000
_diffrn_orient_matrix_UB_13      -0.0421353000
_diffrn_orient_matrix_UB_21      0.1466139000
_diffrn_orient_matrix_UB_22      0.0423960000
_diffrn_orient_matrix_UB_23      -0.0009765000
_diffrn_orient_matrix_UB_31      0.1319265000
_diffrn_orient_matrix_UB_32      -0.0472621000
_diffrn_orient_matrix_UB_33      0.0000502000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10469
_reflns_number_total             12218
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         12218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.070
_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)+(0.0501P)²+1.0064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1170
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H74A)=Sof(H74B)=Sof(Cl4)=1-FVAR(1)
 Sof(H74C)=Sof(H74D)=Sof(Cl4A)=FVAR(1)
 Sof(H75C)=Sof(H75D)=Sof(Cl6)=1-FVAR(2)
 Sof(H75A)=Sof(H75B)=Sof(Cl6A)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C74(H74C,H74D), C74(H74A,H74B), C75(H75A,H75B), C75(H75C,H75D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28), C31(H31), C32(H32),
  C34(H34), C35(H35), C38(H38), C39(H39), C43(H43), C44(H44), C48(H48),
 C49(H49), C53(H53), C54(H54), C56(H56), C57(H57), C60(H60), C61(H61), C63(H63),
  C64(H64), C67(H67), C68(H68), C70(H70), C71(H71)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C58(H58A,H58B,
 H58C), C65(H65A,H65B,H65C), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.50869(4) 0.50161(2) 0.75069(2) 0.01646(8) Uani 1 1 d . . . . .
F1 F 0.4620(4) 0.51126(13) 0.70032(8) 0.0365(7) Uani 1 1 d . . . . .
F2 F 0.5715(4) 0.57600(11) 0.75506(8) 0.0318(6) Uani 1 1 d . . . . .
F3 F 0.5610(4) 0.49161(13) 0.80115(8) 0.0371(7) Uani 1 1 d . . . . .
F4 F 0.4492(4) 0.42689(10) 0.74657(8) 0.0279(6) Uani 1 1 d . . . . .
F5 F 0.7377(4) 0.48443(11) 0.74382(8) 0.0298(6) Uani 1 1 d . . . . .
F6 F 0.2819(4) 0.52001(11) 0.75849(8) 0.0323(6) Uani 1 1 d . . . . .
Sb2 Sb 0.95541(4) 0.70534(2) 0.46874(2) 0.02004(8) Uani 1 1 d . . . . .
F7 F 0.7384(4) 0.70420(13) 0.44235(9) 0.0380(7) Uani 1 1 d . . . . .
F8 F 0.8865(4) 0.76695(13) 0.49532(8) 0.0401(7) Uani 1 1 d . . . . .
F9 F 1.1738(4) 0.70724(11) 0.49502(7) 0.0278(6) Uani 1 1 d . . . . .
F10 F 1.0257(4) 0.64398(12) 0.44314(8) 0.0359(7) Uani 1 1 d . . . . .
F11 F 1.0389(4) 0.75274(12) 0.43415(8) 0.0346(7) Uani 1 1 d . . . . .
F12 F 0.8770(4) 0.65944(14) 0.50476(9) 0.0447(8) Uani 1 1 d . . . . .
Cl1 Cl 1.42226(16) 0.94032(5) 0.81195(3) 0.0333(3) Uani 1 1 d . . . . .
Cl2 Cl 1.30149(18) 0.86373(5) 0.86574(3) 0.0372(3) Uani 1 1 d . . . . .
C73 C 1.3029(7) 0.8806(2) 0.81896(14) 0.0342(11) Uani 1 1 d . . . . .
H73A H 1.351215 0.850082 0.806196 0.041 Uiso 1 1 calc R . . . .
H73B H 1.185408 0.886012 0.808607 0.041 Uiso 1 1 calc R . . . .
Cl3 Cl 1.05421(15) 0.56905(4) 0.85249(3) 0.0256(2) Uani 1 1 d . . . . .
C74 C 0.8914(7) 0.5836(2) 0.81726(14) 0.0351(12) Uani 1 1 d . . . . .
H74C H 0.946117 0.588150 0.794697 0.042 Uiso 0.48(3) 1 calc R . P A 2
H74D H 0.817236 0.551569 0.814255 0.042 Uiso 0.48(3) 1 calc R . P A 2
H74A H 0.842649 0.549680 0.806984 0.042 Uiso 0.52(3) 1 calc R . P A 1
H74B H 0.938515 0.604489 0.797894 0.042 Uiso 0.52(3) 1 calc R . P A 1
Cl4 Cl 0.7297(7) 0.6230(6) 0.8372(3) 0.045(2) Uani 0.52(3) 1 d . . P A 1
Cl4A Cl 0.7650(17) 0.6393(4) 0.8223(5) 0.054(4) Uani 0.48(3) 1 d . . P A 2
Cl5 Cl 0.4049(2) 0.83688(6) 0.49253(4) 0.0529(4) Uani 1 1 d . . . . .
C75 C 0.4369(8) 0.7917(2) 0.45667(16) 0.0366(12) Uani 1 1 d . . . . .
H75A H 0.360982 0.760213 0.457938 0.044 Uiso 0.49(9) 1 calc R . P B 1
H75B H 0.554592 0.778330 0.459300 0.044 Uiso 0.49(9) 1 calc R . P B 1
H75C H 0.550764 0.775482 0.460515 0.044 Uiso 0.51(9) 1 calc R . P B 2
H75D H 0.353016 0.762141 0.456328 0.044 Uiso 0.51(9) 1 calc R . P B 2
Cl6A Cl 0.3956(12) 0.8250(4) 0.4123(3) 0.033(4) Uani 0.49(9) 1 d . . P B 1
Cl6 Cl 0.417(4) 0.8253(6) 0.4158(6) 0.076(5) Uani 0.51(9) 1 d . . P B 2
N1 N 0.2891(5) 0.79108(14) 0.61939(9) 0.0162(7) Uani 1 1 d . . . . .
N2 N 0.4026(5) 0.84528(14) 0.66983(9) 0.0151(7) Uani 1 1 d . . . . .
N3 N 0.4217(5) 0.74736(14) 0.67241(9) 0.0168(7) Uani 1 1 d . . . . .
C1 C 0.2385(5) 0.74106(17) 0.60399(11) 0.0150(8) Uani 1 1 d . . . . .
C2 C 0.1322(5) 0.75676(17) 0.57194(10) 0.0145(8) Uani 1 1 d . . . . .
H2 H 0.076242 0.732481 0.555279 0.017 Uiso 1 1 calc R . . . .
C3 C 0.1255(5) 0.81372(17) 0.56958(10) 0.0156(8) Uani 1 1 d . . . . .
H3 H 0.067990 0.833733 0.550667 0.019 Uiso 1 1 calc R . . . .
C4 C 0.2215(5) 0.83687(17) 0.60096(11) 0.0153(8) Uani 1 1 d . . . . .
C5 C 0.2484(5) 0.88965(17) 0.61834(11) 0.0139(8) Uani 1 1 d . . . . .
C6 C 0.3343(5) 0.89286(16) 0.65409(11) 0.0148(8) Uani 1 1 d . . . . .
C7 C 0.3730(6) 0.93341(17) 0.68220(11) 0.0179(8) Uani 1 1 d . . . . .
H7 H 0.347843 0.970816 0.680138 0.021 Uiso 1 1 calc R . . . .
C8 C 0.4529(5) 0.90808(16) 0.71259(11) 0.0166(8) Uani 1 1 d . . . . .
H8 H 0.487794 0.925601 0.734527 0.020 Uiso 1 1 calc R . . . .
C9 C 0.4742(5) 0.85061(17) 0.70530(10) 0.0143(8) Uani 1 1 d . . . . .
C10 C 0.5323(5) 0.80159(17) 0.72434(11) 0.0156(8) Uani 1 1 d . . . . .
C11 C 0.5070(5) 0.74872(17) 0.70705(11) 0.0158(8) Uani 1 1 d . . . . .
C12 C 0.5413(5) 0.69202(17) 0.71481(11) 0.0166(8) Uani 1 1 d . . . . .
H12 H 0.600603 0.678540 0.736020 0.020 Uiso 1 1 calc R . . . .
C13 C 0.4727(5) 0.66013(16) 0.68587(11) 0.0154(8) Uani 1 1 d . . . . .
H13 H 0.477948 0.621881 0.684577 0.019 Uiso 1 1 calc R . . . .
C14 C 0.3919(5) 0.69565(16) 0.65813(11) 0.0143(8) Uani 1 1 d . . . . .
C15 C 0.2943(5) 0.69161(16) 0.62311(11) 0.0142(8) Uani 1 1 d . . . . .
C16 C 0.1857(5) 0.93993(17) 0.59882(11) 0.0154(8) Uani 1 1 d . . . . .
C17 C 0.2075(6) 0.94682(17) 0.56169(11) 0.0186(9) Uani 1 1 d . . . . .
H17 H 0.254933 0.918442 0.548783 0.022 Uiso 1 1 calc R . . . .
C18 C 0.1592(6) 0.99565(18) 0.54388(12) 0.0209(9) Uani 1 1 d . . . . .
H18 H 0.174025 0.999419 0.519140 0.025 Uiso 1 1 calc R . . . .
C19 C 0.0889(6) 1.03896(17) 0.56244(12) 0.0196(9) Uani 1 1 d . . . . .
C20 C 0.0619(6) 1.03177(17) 0.59898(12) 0.0208(9) Uani 1 1 d . . . . .
H20 H 0.011894 1.059979 0.611580 0.025 Uiso 1 1 calc R . . . .
C21 C 0.1087(6) 0.98273(17) 0.61712(11) 0.0178(8) Uani 1 1 d . . . . .
H21 H 0.088632 0.978476 0.641569 0.021 Uiso 1 1 calc R . . . .
C22 C 0.0476(7) 1.09374(18) 0.54328(13) 0.0274(10) Uani 1 1 d . . . . .
H22A H 0.151295 1.114891 0.542567 0.041 Uiso 1 1 calc GR . . . .
H22B H -0.033311 1.113870 0.556432 0.041 Uiso 1 1 calc GR . . . .
H22C H -0.001261 1.086939 0.518790 0.041 Uiso 1 1 calc GR . . . .
C23 C 0.6120(5) 0.80597(16) 0.76202(11) 0.0142(8) Uani 1 1 d . . . . .
C24 C 0.7233(5) 0.84902(17) 0.77267(11) 0.0166(8) Uani 1 1 d . . . . .
H24 H 0.753613 0.874556 0.755443 0.020 Uiso 1 1 calc R . . . .
C25 C 0.7895(5) 0.85407(17) 0.80900(11) 0.0167(8) Uani 1 1 d . . . . .
H25 H 0.864602 0.882890 0.815544 0.020 Uiso 1 1 calc R . . . .
C26 C 0.7464(5) 0.81718(17) 0.83573(11) 0.0164(8) Uani 1 1 d . . . . .
C27 C 0.6377(6) 0.77354(18) 0.82464(11) 0.0202(9) Uani 1 1 d . . . . .
H27 H 0.609997 0.747637 0.841867 0.024 Uiso 1 1 calc R . . . .
C28 C 0.5696(6) 0.76763(18) 0.78863(11) 0.0182(8) Uani 1 1 d . . . . .
H28 H 0.496011 0.738408 0.782099 0.022 Uiso 1 1 calc R . . . .
C29 C 0.8104(7) 0.82403(19) 0.87531(11) 0.0256(10) Uani 1 1 d . . . . .
H29A H 0.931558 0.831789 0.877180 0.038 Uiso 1 1 calc GR . . . .
H29B H 0.790054 0.790679 0.888351 0.038 Uiso 1 1 calc GR . . . .
H29C H 0.750394 0.853981 0.885657 0.038 Uiso 1 1 calc GR . . . .
C30 C 0.2482(5) 0.63742(17) 0.60689(11) 0.0141(8) Uani 1 1 d . . . . .
C31 C 0.2162(5) 0.59192(17) 0.62886(11) 0.0163(8) Uani 1 1 d . . . . .
H31 H 0.224826 0.595778 0.654159 0.020 Uiso 1 1 calc R . . . .
C32 C 0.1718(5) 0.54120(17) 0.61331(12) 0.0186(8) Uani 1 1 d . . . . .
H32 H 0.153380 0.511413 0.628446 0.022 Uiso 1 1 calc R . . . .
C33 C 0.1542(5) 0.53390(17) 0.57549(12) 0.0193(9) Uani 1 1 d . . . . .
C34 C 0.1836(6) 0.57975(18) 0.55349(11) 0.0192(9) Uani 1 1 d . . . . .
H34 H 0.171730 0.576107 0.528176 0.023 Uiso 1 1 calc R . . . .
C35 C 0.2298(5) 0.63011(17) 0.56885(11) 0.0169(8) Uani 1 1 d . . . . .
H35 H 0.249171 0.659775 0.553677 0.020 Uiso 1 1 calc R . . . .
C36 C 0.1045(6) 0.47873(18) 0.55918(13) 0.0249(9) Uani 1 1 d . . . . .
H36A H 0.070796 0.483015 0.533556 0.037 Uiso 1 1 calc GR . . . .
H36B H 0.010050 0.463874 0.571161 0.037 Uiso 1 1 calc GR . . . .
H36C H 0.200920 0.454067 0.562389 0.037 Uiso 1 1 calc GR . . . .
B1 B 0.3745(6) 0.79455(19) 0.65340(12) 0.0153(9) Uani 1 1 d . . . . .
N4 N 0.8860(5) 0.65460(14) 0.66494(9) 0.0145(7) Uani 1 1 d . . . . .
N5 N 0.7739(5) 0.70823(14) 0.61424(9) 0.0147(7) Uani 1 1 d . . . . .
N6 N 0.9003(5) 0.75259(14) 0.66759(9) 0.0151(7) Uani 1 1 d . . . . .
C37 C 0.9585(5) 0.64959(17) 0.70023(10) 0.0141(8) Uani 1 1 d . . . . .
C38 C 0.9444(5) 0.59176(17) 0.70764(11) 0.0167(8) Uani 1 1 d . . . . .
H38 H 0.982859 0.574317 0.729395 0.020 Uiso 1 1 calc R . . . .
C39 C 0.8642(5) 0.56624(17) 0.67703(11) 0.0159(8) Uani 1 1 d . . . . .
H39 H 0.839979 0.528773 0.674938 0.019 Uiso 1 1 calc R . . . .
C40 C 0.8241(5) 0.60663(16) 0.64901(11) 0.0141(8) Uani 1 1 d . . . . .
C41 C 0.7398(5) 0.60925(17) 0.61290(11) 0.0147(8) Uani 1 1 d . . . . .
C42 C 0.7121(5) 0.66196(17) 0.59559(10) 0.0143(8) Uani 1 1 d . . . . .
C43 C 0.6208(5) 0.68425(17) 0.56331(11) 0.0166(8) Uani 1 1 d . . . . .
H43 H 0.566393 0.663656 0.544312 0.020 Uiso 1 1 calc R . . . .
C44 C 0.6265(5) 0.74128(17) 0.56488(11) 0.0167(8) Uani 1 1 d . . . . .
H44 H 0.574688 0.765068 0.547357 0.020 Uiso 1 1 calc R . . . .
C45 C 0.7252(5) 0.75778(17) 0.59788(11) 0.0146(8) Uani 1 1 d . . . . .
C46 C 0.7779(5) 0.80738(17) 0.61714(11) 0.0159(8) Uani 1 1 d . . . . .
C47 C 0.8728(6) 0.80375(17) 0.65252(11) 0.0164(8) Uani 1 1 d . . . . .
C48 C 0.9529(5) 0.84010(17) 0.68008(11) 0.0169(8) Uani 1 1 d . . . . .
H48 H 0.957939 0.878332 0.678531 0.020 Uiso 1 1 calc R . . . .
C49 C 1.0215(5) 0.80826(17) 0.70942(11) 0.0168(8) Uani 1 1 d . . . . .
H49 H 1.080538 0.821932 0.730603 0.020 Uiso 1 1 calc R . . . .
C50 C 0.9870(6) 0.75131(17) 0.70187(11) 0.0165(8) Uani 1 1 d . . . . .
C51 C 1.0148(5) 0.69881(16) 0.71933(11) 0.0142(8) Uani 1 1 d . . . . .
C52 C 0.6807(5) 0.55892(16) 0.59360(11) 0.0132(8) Uani 1 1 d . . . . .
C53 C 0.6014(5) 0.51620(17) 0.61170(11) 0.0165(8) Uani 1 1 d . . . . .
H53 H 0.579318 0.520532 0.636037 0.020 Uiso 1 1 calc R . . . .
C54 C 0.5556(6) 0.46752(17) 0.59350(12) 0.0188(8) Uani 1 1 d . . . . .
H54 H 0.504025 0.439492 0.605970 0.023 Uiso 1 1 calc R . . . .
C55 C 0.5854(6) 0.45970(17) 0.55685(12) 0.0188(9) Uani 1 1 d . . . . .
C56 C 0.6599(6) 0.50286(18) 0.53862(11) 0.0195(9) Uani 1 1 d . . . . .
H56 H 0.678151 0.498769 0.514062 0.023 Uiso 1 1 calc R . . . .
C57 C 0.7074(5) 0.55197(17) 0.55645(11) 0.0159(8) Uani 1 1 d . . . . .
H57 H 0.756792 0.580203 0.543764 0.019 Uiso 1 1 calc R . . . .
C58 C 0.5421(6) 0.40593(18) 0.53776(13) 0.0248(10) Uani 1 1 d . . . . .
H58A H 0.498614 0.413019 0.512942 0.037 Uiso 1 1 calc GR . . . .
H58B H 0.456336 0.386887 0.550193 0.037 Uiso 1 1 calc GR . . . .
H58C H 0.643846 0.383589 0.537984 0.037 Uiso 1 1 calc GR . . . .
C59 C 0.7378(5) 0.86182(17) 0.60057(11) 0.0157(8) Uani 1 1 d . . . . .
C60 C 0.7287(5) 0.86938(18) 0.56261(12) 0.0186(8) Uani 1 1 d . . . . .
H60 H 0.747573 0.839716 0.547411 0.022 Uiso 1 1 calc R . . . .
C61 C 0.6918(6) 0.92086(19) 0.54766(12) 0.0210(9) Uani 1 1 d . . . . .
H61 H 0.687517 0.925277 0.522426 0.025 Uiso 1 1 calc R . . . .
C62 C 0.6609(6) 0.96623(18) 0.56944(13) 0.0223(9) Uani 1 1 d . . . . .
C63 C 0.6701(6) 0.95849(18) 0.60718(13) 0.0238(9) Uani 1 1 d . . . . .
H63 H 0.651893 0.988292 0.622315 0.029 Uiso 1 1 calc R . . . .
C64 C 0.7058(6) 0.90728(18) 0.62250(12) 0.0199(9) Uani 1 1 d . . . . .
H64 H 0.708739 0.902953 0.647723 0.024 Uiso 1 1 calc R . . . .
C65 C 0.6202(7) 1.02264(19) 0.55341(14) 0.0291(10) Uani 1 1 d . . . . .
H65A H 0.715485 1.046974 0.559505 0.044 Uiso 1 1 calc GR . . . .
H65B H 0.519135 1.036994 0.563249 0.044 Uiso 1 1 calc GR . . . .
H65C H 0.600166 1.019776 0.527307 0.044 Uiso 1 1 calc GR . . . .
C66 C 1.0961(5) 0.69592(16) 0.75708(11) 0.0151(8) Uani 1 1 d . . . . .
C67 C 1.0517(6) 0.73407(18) 0.78356(11) 0.0202(9) Uani 1 1 d . . . . .
H67 H 0.971913 0.761670 0.777163 0.024 Uiso 1 1 calc R . . . .
C68 C 1.1267(6) 0.73067(18) 0.81931(11) 0.0205(9) Uani 1 1 d . . . . .
H68 H 1.096169 0.756104 0.836580 0.025 Uiso 1 1 calc R . . . .
C69 C 1.2466(6) 0.68985(18) 0.82962(11) 0.0193(9) Uani 1 1 d . . . . .
C70 C 1.2896(6) 0.65197(17) 0.80324(11) 0.0182(8) Uani 1 1 d . . . . .
H70 H 1.369299 0.624385 0.809722 0.022 Uiso 1 1 calc R . . . .
C71 C 1.2154(5) 0.65476(16) 0.76741(11) 0.0172(8) Uani 1 1 d . . . . .
H71 H 1.245522 0.629052 0.750273 0.021 Uiso 1 1 calc R . . . .
C72 C 1.3233(7) 0.6865(2) 0.86852(12) 0.0264(10) Uani 1 1 d . . . . .
H72A H 1.252090 0.663653 0.882358 0.040 Uiso 1 1 calc GR . . . .
H72B H 1.330179 0.722799 0.878945 0.040 Uiso 1 1 calc GR . . . .
H72C H 1.436613 0.670862 0.869107 0.040 Uiso 1 1 calc GR . . . .
B2 B 0.8563(6) 0.70501(19) 0.64853(13) 0.0157(9) 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
Sb1 F1 1.868(3) . ?
Sb1 F2 1.873(3) . ?
Sb1 F3 1.878(3) . ?
Sb1 F4 1.874(3) . ?
Sb1 F5 1.871(3) . ?
Sb1 F6 1.870(3) . ?
Sb2 F7 1.876(3) . ?
Sb2 F8 1.888(3) . ?
Sb2 F9 1.884(3) . ?
Sb2 F10 1.868(3) . ?
Sb2 F11 1.871(3) . ?
Sb2 F12 1.871(3) . ?
Cl1 C73 1.752(5) . ?
Cl2 C73 1.766(5) . ?
Cl3 C74 1.768(5) . ?
C74 Cl4 1.789(6) . ?
C74 Cl4A 1.691(7) . ?
Cl5 C75 1.747(6) . ?
C75 Cl6A 1.821(12) . ?
C75 Cl6 1.70(2) . ?
N1 C1 1.382(5) . ?
N1 C4 1.381(5) . ?
N1 B1 1.366(6) . ?
N2 C6 1.377(5) . ?
N2 C9 1.378(5) . ?
N2 B1 1.379(6) . ?
N3 C11 1.384(5) . ?
N3 C14 1.371(5) . ?
N3 B1 1.374(6) . ?
C1 C2 1.432(6) . ?
C1 C15 1.438(6) . ?
C2 C3 1.385(6) . ?
C3 C4 1.433(6) . ?
C4 C5 1.438(6) . ?
C5 C6 1.423(6) . ?
C5 C16 1.476(5) . ?
C6 C7 1.438(6) . ?
C7 C8 1.375(6) . ?
C8 C9 1.432(6) . ?
C9 C10 1.433(6) . ?
C10 C11 1.437(6) . ?
C10 C23 1.470(6) . ?
C11 C12 1.425(6) . ?
C12 C13 1.384(6) . ?
C13 C14 1.437(6) . ?
C14 C15 1.440(6) . ?
C15 C30 1.475(5) . ?
C16 C17 1.398(6) . ?
C16 C21 1.399(6) . ?
C17 C18 1.389(6) . ?
C18 C19 1.390(6) . ?
C19 C20 1.387(6) . ?
C19 C22 1.525(5) . ?
C20 C21 1.396(6) . ?
C23 C24 1.392(6) . ?
C23 C28 1.409(6) . ?
C24 C25 1.393(6) . ?
C25 C26 1.390(6) . ?
C26 C27 1.395(6) . ?
C26 C29 1.504(5) . ?
C27 C28 1.389(6) . ?
C30 C31 1.402(6) . ?
C30 C35 1.403(6) . ?
C31 C32 1.387(6) . ?
C32 C33 1.395(6) . ?
C33 C34 1.405(6) . ?
C33 C36 1.503(6) . ?
C34 C35 1.380(6) . ?
N4 C37 1.373(5) . ?
N4 C40 1.371(5) . ?
N4 B2 1.374(6) . ?
N5 C42 1.380(5) . ?
N5 C45 1.382(5) . ?
N5 B2 1.365(6) . ?
N6 C47 1.368(5) . ?
N6 C50 1.377(5) . ?
N6 B2 1.378(6) . ?
C37 C38 1.435(6) . ?
C37 C51 1.434(6) . ?
C38 C39 1.384(6) . ?
C39 C40 1.435(5) . ?
C40 C41 1.430(6) . ?
C41 C42 1.436(6) . ?
C41 C52 1.465(5) . ?
C42 C43 1.435(6) . ?
C43 C44 1.385(6) . ?
C44 C45 1.435(6) . ?
C45 C46 1.437(6) . ?
C46 C47 1.441(6) . ?
C46 C59 1.476(6) . ?
C47 C48 1.443(6) . ?
C48 C49 1.394(6) . ?
C49 C50 1.430(6) . ?
C50 C51 1.434(6) . ?
C51 C66 1.475(5) . ?
C52 C53 1.403(6) . ?
C52 C57 1.407(6) . ?
C53 C54 1.388(6) . ?
C54 C55 1.398(6) . ?
C55 C56 1.395(6) . ?
C55 C58 1.505(5) . ?
C56 C57 1.394(6) . ?
C59 C60 1.401(6) . ?
C59 C64 1.400(6) . ?
C60 C61 1.384(6) . ?
C61 C62 1.393(7) . ?
C62 C63 1.394(7) . ?
C62 C65 1.512(6) . ?
C63 C64 1.382(6) . ?
C66 C67 1.407(6) . ?
C66 C71 1.395(6) . ?
C67 C68 1.392(6) . ?
C68 C69 1.392(7) . ?
C69 C70 1.396(6) . ?
C69 C72 1.502(6) . ?
C70 C71 1.392(6) . ?

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
F1 Sb1 F2 89.51(13) . . ?
F1 Sb1 F3 178.68(14) . . ?
F1 Sb1 F4 90.88(13) . . ?
F1 Sb1 F5 90.09(14) . . ?
F1 Sb1 F6 90.87(14) . . ?
F2 Sb1 F3 90.40(13) . . ?
F2 Sb1 F4 179.14(13) . . ?
F4 Sb1 F3 89.20(13) . . ?
F5 Sb1 F2 88.89(13) . . ?
F5 Sb1 F3 88.59(14) . . ?
F5 Sb1 F4 90.35(12) . . ?
F6 Sb1 F2 90.05(13) . . ?
F6 Sb1 F3 90.45(14) . . ?
F6 Sb1 F4 90.71(13) . . ?
F6 Sb1 F5 178.56(13) . . ?
F7 Sb2 F8 89.67(14) . . ?
F7 Sb2 F9 179.38(14) . . ?
F9 Sb2 F8 90.07(13) . . ?
F10 Sb2 F7 91.11(14) . . ?
F10 Sb2 F8 179.05(14) . . ?
F10 Sb2 F9 89.16(13) . . ?
F10 Sb2 F11 90.80(14) . . ?
F10 Sb2 F12 90.53(15) . . ?
F11 Sb2 F7 90.56(13) . . ?
F11 Sb2 F8 89.74(15) . . ?
F11 Sb2 F9 88.87(12) . . ?
F11 Sb2 F12 177.78(16) . . ?
F12 Sb2 F7 91.19(15) . . ?
F12 Sb2 F8 88.91(16) . . ?
F12 Sb2 F9 89.37(14) . . ?
Cl1 C73 Cl2 112.5(3) . . ?
Cl3 C74 Cl4 107.1(4) . . ?
Cl4A C74 Cl3 118.0(5) . . ?
Cl5 C75 Cl6A 111.7(4) . . ?
Cl6 C75 Cl5 110.9(5) . . ?
C4 N1 C1 115.0(3) . . ?
B1 N1 C1 121.8(4) . . ?
B1 N1 C4 122.3(4) . . ?
C6 N2 C9 115.4(3) . . ?
C6 N2 B1 121.5(4) . . ?
C9 N2 B1 122.2(4) . . ?
C14 N3 C11 115.2(3) . . ?
C14 N3 B1 122.6(4) . . ?
B1 N3 C11 122.2(4) . . ?
N1 C1 C2 103.1(3) . . ?
N1 C1 C15 118.0(4) . . ?
C2 C1 C15 138.8(4) . . ?
C3 C2 C1 109.4(3) . . ?
C2 C3 C4 109.0(4) . . ?
N1 C4 C3 103.3(3) . . ?
N1 C4 C5 117.6(4) . . ?
C3 C4 C5 138.7(4) . . ?
C4 C5 C16 119.4(4) . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 C16 120.8(4) . . ?
N2 C6 C5 118.4(4) . . ?
N2 C6 C7 102.9(3) . . ?
C5 C6 C7 138.7(4) . . ?
C8 C7 C6 109.2(4) . . ?
C7 C8 C9 109.6(4) . . ?
N2 C9 C8 102.9(3) . . ?
N2 C9 C10 117.9(4) . . ?
C8 C9 C10 138.9(4) . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 C23 119.3(4) . . ?
C11 C10 C23 120.7(4) . . ?
N3 C11 C10 117.7(4) . . ?
N3 C11 C12 103.2(3) . . ?
C12 C11 C10 139.2(4) . . ?
C13 C12 C11 109.4(4) . . ?
C12 C13 C14 109.0(4) . . ?
N3 C14 C13 103.2(3) . . ?
N3 C14 C15 117.6(4) . . ?
C13 C14 C15 139.2(4) . . ?
C1 C15 C14 119.6(4) . . ?
C1 C15 C30 119.6(4) . . ?
C14 C15 C30 120.9(4) . . ?
C17 C16 C5 120.6(4) . . ?
C17 C16 C21 118.2(4) . . ?
C21 C16 C5 121.2(4) . . ?
C18 C17 C16 120.6(4) . . ?
C17 C18 C19 121.1(4) . . ?
C18 C19 C22 120.6(4) . . ?
C20 C19 C18 118.6(4) . . ?
C20 C19 C22 120.8(4) . . ?
C19 C20 C21 120.9(4) . . ?
C20 C21 C16 120.6(4) . . ?
C24 C23 C10 121.4(4) . . ?
C24 C23 C28 118.6(4) . . ?
C28 C23 C10 119.9(4) . . ?
C23 C24 C25 120.4(4) . . ?
C26 C25 C24 121.8(4) . . ?
C25 C26 C27 117.4(4) . . ?
C25 C26 C29 122.0(4) . . ?
C27 C26 C29 120.6(4) . . ?
C28 C27 C26 122.0(4) . . ?
C27 C28 C23 119.9(4) . . ?
C31 C30 C15 121.2(4) . . ?
C31 C30 C35 117.7(4) . . ?
C35 C30 C15 121.0(4) . . ?
C32 C31 C30 120.8(4) . . ?
C31 C32 C33 121.4(4) . . ?
C32 C33 C34 117.7(4) . . ?
C32 C33 C36 120.6(4) . . ?
C34 C33 C36 121.7(4) . . ?
C35 C34 C33 121.0(4) . . ?
C34 C35 C30 121.3(4) . . ?
N1 B1 N2 120.1(4) . . ?
N1 B1 N3 120.1(4) . . ?
N3 B1 N2 119.7(4) . . ?
C37 N4 B2 122.2(4) . . ?
C40 N4 C37 115.4(3) . . ?
C40 N4 B2 121.9(4) . . ?
C42 N5 C45 114.9(3) . . ?
B2 N5 C42 121.8(4) . . ?
B2 N5 C45 122.7(4) . . ?
C47 N6 C50 115.9(3) . . ?
C47 N6 B2 122.1(4) . . ?
C50 N6 B2 121.8(4) . . ?
N4 C37 C38 103.5(3) . . ?
N4 C37 C51 118.1(4) . . ?
C51 C37 C38 138.3(4) . . ?
C39 C38 C37 108.6(4) . . ?
C38 C39 C40 109.4(4) . . ?
N4 C40 C39 103.1(3) . . ?
N4 C40 C41 118.3(4) . . ?
C41 C40 C39 138.5(4) . . ?
C40 C41 C42 119.3(4) . . ?
C40 C41 C52 120.8(4) . . ?
C42 C41 C52 119.9(4) . . ?
N5 C42 C41 118.2(4) . . ?
N5 C42 C43 103.3(3) . . ?
C43 C42 C41 138.3(4) . . ?
C44 C43 C42 109.3(4) . . ?
C43 C44 C45 109.1(4) . . ?
N5 C45 C44 103.4(3) . . ?
N5 C45 C46 117.2(4) . . ?
C44 C45 C46 139.3(4) . . ?
C45 C46 C47 119.7(4) . . ?
C45 C46 C59 120.3(4) . . ?
C47 C46 C59 120.0(4) . . ?
N6 C47 C46 118.0(4) . . ?
N6 C47 C48 103.2(4) . . ?
C46 C47 C48 138.8(4) . . ?
C49 C48 C47 108.5(4) . . ?
C48 C49 C50 109.4(4) . . ?
N6 C50 C49 103.0(3) . . ?
N6 C50 C51 118.2(4) . . ?
C49 C50 C51 138.8(4) . . ?
C37 C51 C66 120.6(4) . . ?
C50 C51 C37 119.5(4) . . ?
C50 C51 C66 119.9(3) . . ?
C53 C52 C41 121.3(4) . . ?
C53 C52 C57 118.6(4) . . ?
C57 C52 C41 120.1(4) . . ?
C54 C53 C52 120.4(4) . . ?
C53 C54 C55 121.4(4) . . ?
C54 C55 C58 121.1(4) . . ?
C56 C55 C54 118.1(4) . . ?
C56 C55 C58 120.9(4) . . ?
C57 C56 C55 121.4(4) . . ?
C56 C57 C52 120.1(4) . . ?
C60 C59 C46 121.2(4) . . ?
C64 C59 C46 120.6(4) . . ?
C64 C59 C60 118.2(4) . . ?
C61 C60 C59 120.2(4) . . ?
C60 C61 C62 121.7(4) . . ?
C61 C62 C63 117.9(4) . . ?
C61 C62 C65 122.2(4) . . ?
C63 C62 C65 120.0(4) . . ?
C64 C63 C62 121.1(4) . . ?
C63 C64 C59 120.9(4) . . ?
C67 C66 C51 120.4(4) . . ?
C71 C66 C51 120.8(4) . . ?
C71 C66 C67 118.8(4) . . ?
C68 C67 C66 120.3(4) . . ?
C69 C68 C67 121.1(4) . . ?
C68 C69 C70 118.4(4) . . ?
C68 C69 C72 120.0(4) . . ?
C70 C69 C72 121.6(4) . . ?
C71 C70 C69 121.2(4) . . ?
C70 C71 C66 120.3(4) . . ?
N4 B2 N6 119.8(4) . . ?
N5 B2 N4 120.2(4) . . ?
N5 B2 N6 119.8(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.069
_oxdiff_exptl_absorpt_empirical_full_min 0.630
####################################################################### 
# 
# 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_exp_2765
_database_code_depnum_ccdc_archive 'CCDC 2381940'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2022-12-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'B C24 F20, C36 H27 B N3, 2(C7 H8)'
_chemical_formula_sum            'C74 H43 B2 F20 N3'
_chemical_formula_weight         1375.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H60 B2 N3 F20'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   15.2317(3)
_cell_length_b                   12.8913(2)
_cell_length_c                   31.0070(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.302(2)
_cell_angle_gamma                90
_cell_volume                     6088.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7775
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      71.4710
_cell_measurement_theta_min      3.7160
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            23268
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.713
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  64.00   1.00   10.00    --   34.86   0.00 -60.00   97
  2  ω     34.00  84.00   1.00   10.00    --   34.86-125.00 120.00   50
  3  ω     25.00  67.00   1.00   10.00    --   34.86  57.00 -60.00   42
  4  ω     97.00 174.00   1.00   40.00    --  105.25  45.00 -60.00   77
  5  ω    101.00 174.00   1.00   40.00    --  105.25  91.00  52.00   73
  6  ω     37.00  88.00   1.00   40.00    --  105.25 -94.00-180.00   51
  7  ω     36.00  98.00   1.00   40.00    --  105.25 -94.00 -30.00   62
  8  ω     41.00  67.00   1.00   40.00    --  105.25 -61.00 -30.00   26
  9  ω     68.00  98.00   1.00   40.00    --  105.25 -94.00-150.00   30
 10  ω   -102.00 -66.00   1.00   10.00    --  -34.73 -57.00  90.00   36
 11  ω    -24.00   2.00   1.00   10.00    --  -34.73  19.00 -60.00   26
 12  ω     49.00  74.00   1.00   10.00    --   34.73 -99.00 -90.00   25
 13  ω      1.00  37.00   1.00   10.00    --   34.73 -99.00 -90.00   36
 14  ω     55.00  82.00   1.00   10.00    --   34.73-125.00 -30.00   27
 15  ω     65.00 115.00   1.00   40.00    --  105.25-111.00  60.00   50
 16  ω     69.00 163.00   1.00   40.00    --  105.25  15.00-120.00   94
 17  ω    116.00 145.00   1.00   40.00    --  105.25 111.00 150.00   29
 18  ω     39.00  98.00   1.00   40.00    --  105.25 -45.00   0.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0409597000
_diffrn_orient_matrix_UB_12      -0.1091939000
_diffrn_orient_matrix_UB_13      -0.0005067000
_diffrn_orient_matrix_UB_21      0.0123953000
_diffrn_orient_matrix_UB_22      0.0079070000
_diffrn_orient_matrix_UB_23      -0.0492258000
_diffrn_orient_matrix_UB_31      0.0915658000
_diffrn_orient_matrix_UB_32      0.0478329000
_diffrn_orient_matrix_UB_33      0.0070530000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8161
_reflns_number_total             10735
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.228
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         10735
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.008
_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)+(0.0505P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1202
_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 Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28), C31(H31), C32(H32),
  C34(H34), C35(H35), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66),
 C69(H69), C70(H70), C71(H71), C72(H72), C73(H73)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C67(H67A,H67B,
 H67C), C74(H74A,H74B,H74C)
;
_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
F1 F 0.89223(8) 0.77039(11) 0.52442(5) 0.0288(3) Uani 1 1 d . . . . .
F2 F 1.06020(8) 0.81331(12) 0.52947(5) 0.0331(3) Uani 1 1 d . . . . .
F3 F 1.11709(9) 0.99812(13) 0.56284(5) 0.0355(3) Uani 1 1 d . . . . .
F4 F 0.99735(9) 1.14030(12) 0.58985(5) 0.0352(3) Uani 1 1 d . . . . .
F5 F 0.82729(8) 1.09656(10) 0.58787(4) 0.0269(3) Uani 1 1 d . . . . .
F6 F 0.76274(9) 0.87424(12) 0.47082(4) 0.0307(3) Uani 1 1 d . . . . .
F7 F 0.72038(10) 0.70713(14) 0.42496(5) 0.0410(4) Uani 1 1 d . . . . .
F8 F 0.63988(11) 0.54221(13) 0.46353(6) 0.0439(4) Uani 1 1 d . . . . .
F9 F 0.60355(10) 0.55103(12) 0.54938(6) 0.0415(4) Uani 1 1 d . . . . .
F10 F 0.64652(9) 0.71529(11) 0.59591(4) 0.0296(3) Uani 1 1 d . . . . .
F11 F 0.78226(8) 1.09217(11) 0.50041(4) 0.0263(3) Uani 1 1 d . . . . .
F12 F 0.66695(9) 1.23017(11) 0.47307(5) 0.0306(3) Uani 1 1 d . . . . .
F13 F 0.49603(9) 1.21958(12) 0.49775(5) 0.0339(3) Uani 1 1 d . . . . .
F14 F 0.44196(8) 1.06082(12) 0.54925(5) 0.0288(3) Uani 1 1 d . . . . .
F15 F 0.55712(8) 0.92073(11) 0.57803(4) 0.0258(3) Uani 1 1 d . . . . .
F16 F 0.66145(9) 1.05605(11) 0.63040(4) 0.0297(3) Uani 1 1 d . . . . .
F17 F 0.67904(9) 1.03495(14) 0.71442(5) 0.0370(4) Uani 1 1 d . . . . .
F18 F 0.76961(11) 0.87301(14) 0.74890(5) 0.0426(4) Uani 1 1 d . . . . .
F19 F 0.84290(10) 0.72971(13) 0.69498(5) 0.0381(4) Uani 1 1 d . . . . .
F20 F 0.82699(9) 0.74811(11) 0.61037(5) 0.0289(3) Uani 1 1 d . . . . .
C37 C 0.84863(13) 0.93339(18) 0.55454(7) 0.0200(4) Uani 1 1 d . . . . .
C38 C 0.91293(14) 0.86503(18) 0.54046(8) 0.0225(5) Uani 1 1 d . . . . .
C39 C 1.00227(14) 0.88538(19) 0.54247(8) 0.0243(5) Uani 1 1 d . . . . .
C40 C 1.03159(14) 0.9781(2) 0.55907(8) 0.0246(5) Uani 1 1 d . . . . .
C41 C 0.97064(15) 1.04937(19) 0.57314(8) 0.0246(5) Uani 1 1 d . . . . .
C42 C 0.88247(14) 1.02508(19) 0.57099(8) 0.0229(5) Uani 1 1 d . . . . .
C43 C 0.71061(13) 0.80290(18) 0.53608(8) 0.0216(5) Uani 1 1 d . . . . .
C44 C 0.72395(14) 0.79534(18) 0.49196(8) 0.0240(5) Uani 1 1 d . . . . .
C45 C 0.70227(15) 0.7098(2) 0.46730(8) 0.0284(5) Uani 1 1 d . . . . .
C46 C 0.66203(15) 0.6264(2) 0.48683(9) 0.0301(5) Uani 1 1 d . . . . .
C47 C 0.64445(15) 0.63038(19) 0.53008(9) 0.0279(5) Uani 1 1 d . . . . .
C48 C 0.66804(14) 0.71758(19) 0.55346(8) 0.0230(5) Uani 1 1 d . . . . .
C49 C 0.67715(14) 1.00009(18) 0.54222(7) 0.0202(4) Uani 1 1 d . . . . .
C50 C 0.69901(14) 1.07975(19) 0.51457(7) 0.0211(5) Uani 1 1 d . . . . .
C51 C 0.64010(15) 1.15376(18) 0.49962(7) 0.0235(5) Uani 1 1 d . . . . .
C52 C 0.55339(15) 1.14846(19) 0.51160(8) 0.0254(5) Uani 1 1 d . . . . .
C53 C 0.52698(14) 1.0686(2) 0.53808(7) 0.0234(5) Uani 1 1 d . . . . .
C54 C 0.58763(14) 0.99700(18) 0.55220(7) 0.0212(4) Uani 1 1 d . . . . .
C55 C 0.73992(13) 0.90014(19) 0.61470(7) 0.0218(5) Uani 1 1 d . . . . .
C56 C 0.70564(14) 0.97080(19) 0.64393(8) 0.0237(5) Uani 1 1 d . . . . .
C57 C 0.71460(15) 0.9631(2) 0.68825(8) 0.0278(5) Uani 1 1 d . . . . .
C58 C 0.76031(16) 0.8815(2) 0.70587(8) 0.0310(6) Uani 1 1 d . . . . .
C59 C 0.79668(15) 0.8098(2) 0.67868(8) 0.0290(5) Uani 1 1 d . . . . .
C60 C 0.78646(14) 0.82093(19) 0.63487(8) 0.0236(5) Uani 1 1 d . . . . .
B2 B 0.74230(15) 0.9085(2) 0.56123(8) 0.0208(5) Uani 1 1 d . . . . .
N1 N 0.71790(12) 1.48348(16) 0.74315(6) 0.0223(4) Uani 1 1 d . . . . .
N2 N 0.78096(12) 1.31526(16) 0.74529(6) 0.0220(4) Uani 1 1 d . . . . .
N3 N 0.73578(12) 1.39712(16) 0.81017(6) 0.0227(4) Uani 1 1 d . . . . .
C1 C 0.72200(13) 1.48710(19) 0.69907(7) 0.0217(5) Uani 1 1 d . . . . .
C2 C 0.67666(14) 1.58122(18) 0.68850(7) 0.0224(5) Uani 1 1 d . . . . .
H2 H 0.667728 1.607693 0.660219 0.027 Uiso 1 1 calc R . . . .
C3 C 0.64799(14) 1.62727(18) 0.72625(8) 0.0226(5) Uani 1 1 d . . . . .
H3 H 0.615798 1.690228 0.728030 0.027 Uiso 1 1 calc R . . . .
C4 C 0.67471(14) 1.56462(18) 0.76220(8) 0.0224(5) Uani 1 1 d . . . . .
C5 C 0.66546(14) 1.56312(19) 0.80807(8) 0.0227(5) Uani 1 1 d . . . . .
C6 C 0.69856(14) 1.47750(18) 0.83245(7) 0.0219(5) Uani 1 1 d . . . . .
C7 C 0.70706(14) 1.44634(19) 0.87669(8) 0.0249(5) Uani 1 1 d . . . . .
H7 H 0.687796 1.485059 0.900932 0.030 Uiso 1 1 calc R . . . .
C8 C 0.74809(14) 1.3502(2) 0.87821(8) 0.0258(5) Uani 1 1 d . . . . .
H8 H 0.761288 1.312402 0.903720 0.031 Uiso 1 1 calc R . . . .
C9 C 0.76743(13) 1.31710(19) 0.83498(7) 0.0221(5) Uani 1 1 d . . . . .
C10 C 0.80739(13) 1.23186(19) 0.81333(8) 0.0223(5) Uani 1 1 d . . . . .
C11 C 0.81449(13) 1.23191(18) 0.76730(8) 0.0220(5) Uani 1 1 d . . . . .
C12 C 0.85368(14) 1.17018(19) 0.73396(8) 0.0244(5) Uani 1 1 d . . . . .
H12 H 0.882567 1.105597 0.738095 0.029 Uiso 1 1 calc R . . . .
C13 C 0.84243(14) 1.22022(18) 0.69488(8) 0.0231(5) Uani 1 1 d . . . . .
H13 H 0.862811 1.195649 0.667839 0.028 Uiso 1 1 calc R . . . .
C14 C 0.79505(13) 1.31530(19) 0.70159(7) 0.0214(5) Uani 1 1 d . . . . .
C15 C 0.76477(13) 1.40315(18) 0.67742(7) 0.0210(4) Uani 1 1 d . . . . .
C16 C 0.61893(14) 1.64980(19) 0.82934(7) 0.0226(5) Uani 1 1 d . . . . .
C17 C 0.64557(14) 1.75212(19) 0.82331(8) 0.0254(5) Uani 1 1 d . . . . .
H17 H 0.694794 1.766788 0.805642 0.031 Uiso 1 1 calc R . . . .
C18 C 0.60086(15) 1.8323(2) 0.84285(8) 0.0290(5) Uani 1 1 d . . . . .
H18 H 0.621000 1.901421 0.839138 0.035 Uiso 1 1 calc R . . . .
C19 C 0.52670(14) 1.8140(2) 0.86794(8) 0.0258(5) Uani 1 1 d . . . . .
C20 C 0.50001(15) 1.7121(2) 0.87332(8) 0.0266(5) Uani 1 1 d . . . . .
H20 H 0.449237 1.697837 0.889977 0.032 Uiso 1 1 calc R . . . .
C21 C 0.54568(15) 1.63040(19) 0.85497(8) 0.0256(5) Uani 1 1 d . . . . .
H21 H 0.527090 1.561055 0.859843 0.031 Uiso 1 1 calc R . . . .
C22 C 0.47701(17) 1.9010(2) 0.88847(10) 0.0364(6) Uani 1 1 d . . . . .
H22A H 0.450729 1.944635 0.865981 0.055 Uiso 1 1 calc GR . . . .
H22B H 0.517197 1.942739 0.906117 0.055 Uiso 1 1 calc GR . . . .
H22C H 0.430584 1.872497 0.906750 0.055 Uiso 1 1 calc GR . . . .
C23 C 0.84285(14) 1.14354(19) 0.83819(7) 0.0233(5) Uani 1 1 d . . . . .
C24 C 0.90299(15) 1.15855(19) 0.87181(8) 0.0260(5) Uani 1 1 d . . . . .
H24 H 0.920312 1.226935 0.879462 0.031 Uiso 1 1 calc R . . . .
C25 C 0.93756(16) 1.0748(2) 0.89406(8) 0.0294(5) Uani 1 1 d . . . . .
H25 H 0.978961 1.086712 0.916550 0.035 Uiso 1 1 calc R . . . .
C26 C 0.91299(16) 0.9738(2) 0.88421(8) 0.0307(5) Uani 1 1 d . . . . .
C27 C 0.85182(16) 0.9594(2) 0.85106(8) 0.0316(5) Uani 1 1 d . . . . .
H27 H 0.832731 0.891158 0.844228 0.038 Uiso 1 1 calc R . . . .
C28 C 0.81841(15) 1.0424(2) 0.82797(8) 0.0280(5) Uani 1 1 d . . . . .
H28 H 0.778394 1.030310 0.804916 0.034 Uiso 1 1 calc R . . . .
C29 C 0.95094(19) 0.8826(2) 0.90822(10) 0.0413(7) Uani 1 1 d . . . . .
H29A H 1.006347 0.861828 0.894833 0.062 Uiso 1 1 calc GR . . . .
H29B H 0.909436 0.824587 0.907143 0.062 Uiso 1 1 calc GR . . . .
H29C H 0.961730 0.902126 0.938338 0.062 Uiso 1 1 calc GR . . . .
C30 C 0.78056(14) 1.40968(18) 0.63069(7) 0.0211(4) Uani 1 1 d . . . . .
C31 C 0.80935(14) 1.50314(19) 0.61251(8) 0.0237(5) Uani 1 1 d . . . . .
H31 H 0.817299 1.562225 0.630415 0.028 Uiso 1 1 calc R . . . .
C32 C 0.82633(15) 1.51048(19) 0.56887(8) 0.0268(5) Uani 1 1 d . . . . .
H32 H 0.844810 1.574834 0.557067 0.032 Uiso 1 1 calc R . . . .
C33 C 0.81664(16) 1.4245(2) 0.54198(8) 0.0286(5) Uani 1 1 d . . . . .
C34 C 0.78853(16) 1.3314(2) 0.55997(8) 0.0278(5) Uani 1 1 d . . . . .
H34 H 0.781740 1.272147 0.542070 0.033 Uiso 1 1 calc R . . . .
C35 C 0.77034(14) 1.32393(19) 0.60347(8) 0.0239(5) Uani 1 1 d . . . . .
H35 H 0.750669 1.259810 0.615018 0.029 Uiso 1 1 calc R . . . .
C36 C 0.8378(2) 1.4310(2) 0.49456(9) 0.0417(7) Uani 1 1 d . . . . .
H36A H 0.851118 1.503110 0.486940 0.062 Uiso 1 1 calc GR . . . .
H36B H 0.787303 1.406985 0.477611 0.062 Uiso 1 1 calc GR . . . .
H36C H 0.888829 1.387283 0.488336 0.062 Uiso 1 1 calc GR . . . .
B1 B 0.74436(16) 1.3981(2) 0.76626(9) 0.0232(5) Uani 1 1 d . . . . .
C61 C 1.07390(15) 1.0594(2) 0.70605(10) 0.0345(6) Uani 1 1 d . . . . .
C62 C 1.04753(16) 0.9768(2) 0.68026(9) 0.0359(6) Uani 1 1 d . . . . .
H62 H 1.055622 0.980412 0.649939 0.043 Uiso 1 1 calc R . . . .
C63 C 1.00994(17) 0.8899(2) 0.69797(11) 0.0434(7) Uani 1 1 d . . . . .
H63 H 0.991809 0.834661 0.679708 0.052 Uiso 1 1 calc R . . . .
C64 C 0.99830(18) 0.8819(3) 0.74135(12) 0.0487(8) Uani 1 1 d . . . . .
H64 H 0.971977 0.821573 0.753178 0.058 Uiso 1 1 calc R . . . .
C65 C 1.02442(18) 0.9606(3) 0.76773(10) 0.0482(8) Uani 1 1 d . . . . .
H65 H 1.016768 0.954530 0.798009 0.058 Uiso 1 1 calc R . . . .
C66 C 1.06209(17) 1.0493(3) 0.75076(10) 0.0436(7) Uani 1 1 d . . . . .
H66 H 1.080071 1.103730 0.769478 0.052 Uiso 1 1 calc R . . . .
C67 C 1.1111(2) 1.1558(3) 0.68680(14) 0.0583(10) Uani 1 1 d . . . . .
H67A H 1.142136 1.138473 0.660148 0.088 Uiso 1 1 calc GR . . . .
H67B H 1.152198 1.187730 0.707291 0.088 Uiso 1 1 calc GR . . . .
H67C H 1.063450 1.204524 0.680331 0.088 Uiso 1 1 calc GR . . . .
C68 C 0.44627(16) 0.7303(2) 0.67499(9) 0.0345(6) Uani 1 1 d . . . . .
C69 C 0.48664(16) 0.8266(2) 0.67580(9) 0.0355(6) Uani 1 1 d . . . . .
H69 H 0.508367 0.855662 0.649799 0.043 Uiso 1 1 calc R . . . .
C70 C 0.49561(16) 0.8807(2) 0.71388(10) 0.0391(7) Uani 1 1 d . . . . .
H70 H 0.522819 0.947027 0.713886 0.047 Uiso 1 1 calc R . . . .
C71 C 0.46525(17) 0.8391(3) 0.75205(10) 0.0429(7) Uani 1 1 d . . . . .
H71 H 0.471127 0.876814 0.778228 0.051 Uiso 1 1 calc R . . . .
C72 C 0.42637(17) 0.7424(3) 0.75195(10) 0.0432(7) Uani 1 1 d . . . . .
H72 H 0.406117 0.712966 0.778160 0.052 Uiso 1 1 calc R . . . .
C73 C 0.41694(16) 0.6887(2) 0.71373(10) 0.0400(7) Uani 1 1 d . . . . .
H73 H 0.390013 0.622190 0.713864 0.048 Uiso 1 1 calc R . . . .
C74 C 0.4349(2) 0.6724(3) 0.63307(11) 0.0512(8) Uani 1 1 d . . . . .
H74A H 0.425190 0.722098 0.609590 0.077 Uiso 1 1 calc GR . . . .
H74B H 0.384191 0.625899 0.635146 0.077 Uiso 1 1 calc GR . . . .
H74C H 0.487810 0.631705 0.627222 0.077 Uiso 1 1 calc GR . . . .


_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
F1 C38 1.354(3) . ?
F2 C39 1.345(3) . ?
F3 C40 1.332(3) . ?
F4 C41 1.344(3) . ?
F5 C42 1.354(3) . ?
F6 C44 1.348(3) . ?
F7 C45 1.343(3) . ?
F8 C46 1.345(3) . ?
F9 C47 1.340(3) . ?
F10 C48 1.358(3) . ?
F11 C50 1.354(2) . ?
F12 C51 1.349(3) . ?
F13 C52 1.336(3) . ?
F14 C53 1.346(3) . ?
F15 C54 1.352(3) . ?
F16 C56 1.354(3) . ?
F17 C57 1.347(3) . ?
F18 C58 1.345(3) . ?
F19 C59 1.347(3) . ?
F20 C60 1.358(3) . ?
C37 C38 1.390(3) . ?
C37 C42 1.386(3) . ?
C37 B2 1.665(3) . ?
C38 C39 1.387(3) . ?
C39 C40 1.375(4) . ?
C40 C41 1.379(3) . ?
C41 C42 1.380(3) . ?
C43 C44 1.387(3) . ?
C43 C48 1.387(3) . ?
C43 B2 1.640(3) . ?
C44 C45 1.381(4) . ?
C45 C46 1.379(4) . ?
C46 C47 1.370(4) . ?
C47 C48 1.384(4) . ?
C49 C50 1.380(3) . ?
C49 C54 1.400(3) . ?
C49 B2 1.649(3) . ?
C50 C51 1.388(3) . ?
C51 C52 1.376(3) . ?
C52 C53 1.378(4) . ?
C53 C54 1.376(3) . ?
C55 C56 1.389(3) . ?
C55 C60 1.390(3) . ?
C55 B2 1.662(3) . ?
C56 C57 1.384(3) . ?
C57 C58 1.373(4) . ?
C58 C59 1.370(4) . ?
C59 C60 1.374(4) . ?
N1 C1 1.369(3) . ?
N1 C4 1.371(3) . ?
N1 B1 1.373(3) . ?
N2 C11 1.370(3) . ?
N2 C14 1.373(3) . ?
N2 B1 1.370(3) . ?
N3 C6 1.370(3) . ?
N3 C9 1.373(3) . ?
N3 B1 1.368(3) . ?
C1 C2 1.433(3) . ?
C1 C15 1.432(3) . ?
C2 C3 1.385(3) . ?
C3 C4 1.434(3) . ?
C4 C5 1.430(3) . ?
C5 C6 1.428(3) . ?
C5 C16 1.480(3) . ?
C6 C7 1.434(3) . ?
C7 C8 1.388(3) . ?
C8 C9 1.439(3) . ?
C9 C10 1.426(3) . ?
C10 C11 1.432(3) . ?
C10 C23 1.476(3) . ?
C11 C12 1.437(3) . ?
C12 C13 1.383(3) . ?
C13 C14 1.438(3) . ?
C14 C15 1.433(3) . ?
C15 C30 1.472(3) . ?
C16 C17 1.393(3) . ?
C16 C21 1.396(3) . ?
C17 C18 1.379(3) . ?
C18 C19 1.395(3) . ?
C19 C20 1.386(4) . ?
C19 C22 1.497(3) . ?
C20 C21 1.386(3) . ?
C23 C24 1.398(3) . ?
C23 C28 1.392(3) . ?
C24 C25 1.384(3) . ?
C25 C26 1.389(4) . ?
C26 C27 1.396(4) . ?
C26 C29 1.505(4) . ?
C27 C28 1.383(4) . ?
C30 C31 1.402(3) . ?
C30 C35 1.399(3) . ?
C31 C32 1.382(3) . ?
C32 C33 1.394(4) . ?
C33 C34 1.391(4) . ?
C33 C36 1.510(3) . ?
C34 C35 1.382(3) . ?
C61 C62 1.390(4) . ?
C61 C66 1.405(4) . ?
C61 C67 1.492(4) . ?
C62 C63 1.373(4) . ?
C63 C64 1.361(5) . ?
C64 C65 1.361(5) . ?
C65 C66 1.385(5) . ?
C68 C69 1.386(4) . ?
C68 C73 1.391(4) . ?
C68 C74 1.508(4) . ?
C69 C70 1.377(4) . ?
C70 C71 1.382(4) . ?
C71 C72 1.379(5) . ?
C72 C73 1.380(5) . ?

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
C38 C37 B2 127.2(2) . . ?
C42 C37 C38 113.28(19) . . ?
C42 C37 B2 118.60(19) . . ?
F1 C38 C37 121.58(19) . . ?
F1 C38 C39 114.4(2) . . ?
C39 C38 C37 124.0(2) . . ?
F2 C39 C38 120.1(2) . . ?
F2 C39 C40 120.0(2) . . ?
C40 C39 C38 119.9(2) . . ?
F3 C40 C39 121.1(2) . . ?
F3 C40 C41 120.2(2) . . ?
C39 C40 C41 118.7(2) . . ?
F4 C41 C40 120.0(2) . . ?
F4 C41 C42 120.6(2) . . ?
C40 C41 C42 119.3(2) . . ?
F5 C42 C37 119.48(19) . . ?
F5 C42 C41 115.6(2) . . ?
C41 C42 C37 124.8(2) . . ?
C44 C43 B2 118.9(2) . . ?
C48 C43 C44 113.5(2) . . ?
C48 C43 B2 127.6(2) . . ?
F6 C44 C43 119.6(2) . . ?
F6 C44 C45 116.0(2) . . ?
C45 C44 C43 124.5(2) . . ?
F7 C45 C44 120.7(2) . . ?
F7 C45 C46 120.2(2) . . ?
C46 C45 C44 119.0(2) . . ?
F8 C46 C45 120.2(2) . . ?
F8 C46 C47 120.4(2) . . ?
C47 C46 C45 119.3(2) . . ?
F9 C47 C46 120.1(2) . . ?
F9 C47 C48 120.4(2) . . ?
C46 C47 C48 119.5(2) . . ?
F10 C48 C43 120.6(2) . . ?
F10 C48 C47 115.2(2) . . ?
C47 C48 C43 124.1(2) . . ?
C50 C49 C54 113.4(2) . . ?
C50 C49 B2 127.46(19) . . ?
C54 C49 B2 119.0(2) . . ?
F11 C50 C49 121.3(2) . . ?
F11 C50 C51 114.5(2) . . ?
C49 C50 C51 124.2(2) . . ?
F12 C51 C50 120.6(2) . . ?
F12 C51 C52 119.7(2) . . ?
C52 C51 C50 119.7(2) . . ?
F13 C52 C51 120.4(2) . . ?
F13 C52 C53 120.8(2) . . ?
C51 C52 C53 118.8(2) . . ?
F14 C53 C52 119.6(2) . . ?
F14 C53 C54 120.9(2) . . ?
C54 C53 C52 119.5(2) . . ?
F15 C54 C49 119.3(2) . . ?
F15 C54 C53 116.38(19) . . ?
C53 C54 C49 124.3(2) . . ?
C56 C55 C60 112.4(2) . . ?
C56 C55 B2 128.2(2) . . ?
C60 C55 B2 118.9(2) . . ?
F16 C56 C55 121.2(2) . . ?
F16 C56 C57 114.3(2) . . ?
C57 C56 C55 124.5(2) . . ?
F17 C57 C56 120.8(2) . . ?
F17 C57 C58 119.4(2) . . ?
C58 C57 C56 119.8(2) . . ?
F18 C58 C57 120.5(2) . . ?
F18 C58 C59 121.0(2) . . ?
C59 C58 C57 118.5(2) . . ?
F19 C59 C58 119.9(2) . . ?
F19 C59 C60 120.5(2) . . ?
C58 C59 C60 119.6(2) . . ?
F20 C60 C55 119.2(2) . . ?
F20 C60 C59 115.6(2) . . ?
C59 C60 C55 125.2(2) . . ?
C43 B2 C37 112.63(18) . . ?
C43 B2 C49 104.42(18) . . ?
C43 B2 C55 114.36(19) . . ?
C49 B2 C37 113.67(18) . . ?
C49 B2 C55 112.76(18) . . ?
C55 B2 C37 99.39(17) . . ?
C1 N1 C4 115.4(2) . . ?
C1 N1 B1 122.3(2) . . ?
C4 N1 B1 121.8(2) . . ?
C11 N2 C14 115.6(2) . . ?
B1 N2 C11 121.7(2) . . ?
B1 N2 C14 122.3(2) . . ?
C6 N3 C9 115.52(19) . . ?
B1 N3 C6 122.5(2) . . ?
B1 N3 C9 122.0(2) . . ?
N1 C1 C2 103.46(19) . . ?
N1 C1 C15 117.7(2) . . ?
C15 C1 C2 138.8(2) . . ?
C3 C2 C1 108.9(2) . . ?
C2 C3 C4 109.0(2) . . ?
N1 C4 C3 103.27(19) . . ?
N1 C4 C5 117.9(2) . . ?
C5 C4 C3 138.7(2) . . ?
C4 C5 C16 118.9(2) . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 C16 121.1(2) . . ?
N3 C6 C5 117.6(2) . . ?
N3 C6 C7 103.6(2) . . ?
C5 C6 C7 138.8(2) . . ?
C8 C7 C6 108.7(2) . . ?
C7 C8 C9 109.1(2) . . ?
N3 C9 C8 103.1(2) . . ?
N3 C9 C10 117.7(2) . . ?
C10 C9 C8 139.3(2) . . ?
C9 C10 C11 120.2(2) . . ?
C9 C10 C23 120.3(2) . . ?
C11 C10 C23 119.5(2) . . ?
N2 C11 C10 117.8(2) . . ?
N2 C11 C12 103.4(2) . . ?
C10 C11 C12 138.6(2) . . ?
C13 C12 C11 108.8(2) . . ?
C12 C13 C14 109.3(2) . . ?
N2 C14 C13 102.9(2) . . ?
N2 C14 C15 117.7(2) . . ?
C15 C14 C13 139.3(2) . . ?
C1 C15 C14 119.9(2) . . ?
C1 C15 C30 119.7(2) . . ?
C14 C15 C30 120.4(2) . . ?
C17 C16 C5 121.0(2) . . ?
C17 C16 C21 118.7(2) . . ?
C21 C16 C5 120.3(2) . . ?
C18 C17 C16 120.4(2) . . ?
C17 C18 C19 121.4(2) . . ?
C18 C19 C22 121.6(2) . . ?
C20 C19 C18 117.8(2) . . ?
C20 C19 C22 120.7(2) . . ?
C21 C20 C19 121.5(2) . . ?
C20 C21 C16 120.1(2) . . ?
C24 C23 C10 121.3(2) . . ?
C28 C23 C10 120.5(2) . . ?
C28 C23 C24 118.2(2) . . ?
C25 C24 C23 120.7(2) . . ?
C24 C25 C26 121.4(2) . . ?
C25 C26 C27 117.7(2) . . ?
C25 C26 C29 121.4(3) . . ?
C27 C26 C29 120.9(3) . . ?
C28 C27 C26 121.4(3) . . ?
C27 C28 C23 120.6(2) . . ?
C31 C30 C15 119.9(2) . . ?
C35 C30 C15 122.0(2) . . ?
C35 C30 C31 118.1(2) . . ?
C32 C31 C30 120.9(2) . . ?
C31 C32 C33 120.7(2) . . ?
C32 C33 C36 121.0(2) . . ?
C34 C33 C32 118.5(2) . . ?
C34 C33 C36 120.4(2) . . ?
C35 C34 C33 121.0(2) . . ?
C34 C35 C30 120.8(2) . . ?
N2 B1 N1 119.7(2) . . ?
N3 B1 N1 119.8(2) . . ?
N3 B1 N2 120.4(2) . . ?
C62 C61 C66 117.3(3) . . ?
C62 C61 C67 121.2(3) . . ?
C66 C61 C67 121.5(3) . . ?
C63 C62 C61 121.0(3) . . ?
C64 C63 C62 120.9(3) . . ?
C65 C64 C63 119.9(3) . . ?
C64 C65 C66 120.5(3) . . ?
C65 C66 C61 120.4(3) . . ?
C69 C68 C73 118.3(3) . . ?
C69 C68 C74 120.5(3) . . ?
C73 C68 C74 121.1(3) . . ?
C70 C69 C68 120.7(3) . . ?
C69 C70 C71 120.4(3) . . ?
C72 C71 C70 119.6(3) . . ?
C71 C72 C73 119.9(3) . . ?
C72 C73 C68 121.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.601
####################################################################### 
# 
# 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_exp_3945
_database_code_depnum_ccdc_archive 'CCDC 2381946'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-08-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H79 B N6'
_chemical_formula_sum            'C64 H79 B N6'
_chemical_formula_weight         943.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H40 N6 B Cl2 O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4008(3)
_cell_length_b                   15.0857(4)
_cell_length_c                   16.5388(3)
_cell_angle_alpha                112.584(2)
_cell_angle_beta                 96.219(2)
_cell_angle_gamma                110.308(2)
_cell_volume                     2780.22(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11511
_cell_measurement_temperature    99.97(18)
_cell_measurement_theta_max      71.8020
_cell_measurement_theta_min      3.4470
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18006
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         3.014
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  99.00   1.00    1.00    --   34.48  57.00  30.00   73
  2  ω     31.00  99.00   1.00    1.00    --   34.48  57.00 -30.00   68
  3  ω     34.00  92.00   1.00    1.00    --   34.48  57.00-120.00   58
  4  ω    101.00 164.00   1.00    3.00    --  105.88  45.00 -30.00   63
  5  ω     97.00 176.00   1.00    3.00    --  105.88  30.00  90.00   79
  6  ω    100.00 125.00   1.00    3.00    --  105.88  61.00 120.00   25
  7  ω     90.00 160.00   1.00    3.00    --  105.88  45.00  30.00   70
  8  ω     65.00 123.00   1.00    3.00    --  105.88 -30.00 150.00   58
  9  ω     59.00 115.00   1.00    3.00    --  105.88-111.00  30.00   56
 10  ω     62.00 107.00   1.00    3.00    --  105.88 -94.00  90.00   45
 11  ω     47.00 132.00   1.00    3.00    --  105.88 -77.00 120.00   85
 12  ω     60.00  87.00   1.00    1.00    --   34.48-125.00  30.00   27
 13  ω     56.00  81.00   1.00    1.00    --   34.48-125.00  60.00   25
 14  ω     18.00  73.00   1.00    1.00    --   34.48 -99.00 150.00   55
 15  ω     36.00 124.00   1.00    3.00    --  105.88 -30.00  90.00   88
 16  ω     43.00  73.00   1.00    3.00    --  105.88-111.00 -60.00   30
 17  ω     55.00 108.00   1.00    3.00    --  105.88-111.00-120.00   53
 18  ω     40.00 116.00   1.00    3.00    --  105.88 -45.00 -90.00   76
 19  ω     37.00 122.00   1.00    3.00    --  105.88 -45.00   0.00   85
 20  ω     36.00  99.00   1.00    3.00    --  105.88-111.00 -30.00   63
 21  ω     16.00  84.00   1.00    1.00    --   34.48  38.00-150.00   68
 22  ω    145.00 175.00   1.00    3.00    --  105.88 111.00-180.00   30
 23  ω     22.00 103.00   1.00    1.00    --   34.48  38.00 120.00   81
 24  ω      9.00  76.00   1.00    1.00    --   34.48  77.00 -90.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0790538000
_diffrn_orient_matrix_UB_12      0.1070091000
_diffrn_orient_matrix_UB_13      0.0075483000
_diffrn_orient_matrix_UB_21      -0.0894850000
_diffrn_orient_matrix_UB_22      0.0416882000
_diffrn_orient_matrix_UB_23      0.0170061000
_diffrn_orient_matrix_UB_31      0.0451378000
_diffrn_orient_matrix_UB_32      0.0414325000
_diffrn_orient_matrix_UB_33      0.1033966000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8720
_reflns_number_total             9802
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         9802
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0724
_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)+(0.1155P)²+2.4076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2041
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C53A-C52A
 1.51 with sigma of 0.02
 C56A-C57A
 1.51 with sigma of 0.02
 C56A-C55A
 1.51 with sigma of 0.02
 C51-C52
 1.51 with sigma of 0.02
 C52-C53
 1.51 with sigma of 0.02
 C52A-C51
 1.51 with sigma of 0.02
 C54A-C55A
 1.51 with sigma of 0.02
 C57-C56
 1.51 with sigma of 0.02
 C55-C54
 1.51 with sigma of 0.02
 C56-C55
 1.51 with sigma of 0.02
 C24A-C23 = C25A-C24A
 1.51 with sigma of 0.02
3. Rigid bond restraints
 C22, C23, C24, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C54, C55, C56, C57, C54A, C55A, C56A, C57A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C52, C53, C52A, C53A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C22, C23, C24, C25, C24A, C25A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25)
\\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C56A) \\sim Ueq, Uanis(C55A) \\sim Ueq,
Uanis(C54A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.1
Uanis(C52A) \\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C24A) \\sim Ueq, Uanis(C25A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(C56A)=
 Sof(H56C)=Sof(H56D)=Sof(C57A)=Sof(H57D)=Sof(H57E)=Sof(H57F)=1-FVAR(1)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=
 Sof(H56B)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=FVAR(1)
 Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=Sof(C53A)=Sof(H53D)=
 Sof(H53E)=Sof(H53F)=1-FVAR(2)
 Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=
 Sof(H53C)=FVAR(2)
 Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25D)=
 Sof(H25E)=Sof(H25F)=1-FVAR(3)
 Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C23(H23C,H23D), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C50(H50A,H50B), C51(H51A,H51B),
  C51(H51C,H51D), C24(H24A,H24B), C52(H52A,H52B), C54(H54A,H54B), C55(H55A,
 H55B), C56(H56A,H56B), C24A(H24C,H24D), C52A(H52C,H52D), C54A(H54C,H54D),
 C55A(H55C,H55D), C56A(H56C,H56D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C20(H20), C21(H21), C31(H31), C32(H32), C34(H34), C35(H35), C45(H45), C46(H46),
  C48(H48), C49(H49), C59(H59), C60(H60), C62(H62), C63(H63)
6.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C39(H39A,H39B,H39C), C43(H43A,H43B,H43C), C64(H64A,H64B,
 H64C), C25(H25A,H25B,H25C), C53(H53A,H53B,H53C), C57(H57A,H57B,H57C),
 C25A(H25D,H25E,H25F), C53A(H53D,H53E,H53F), C57A(H57D,H57E,H57F)
;
_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
N1 N 0.74913(14) 0.34023(13) 0.68425(12) 0.0196(4) Uani 1 1 d . . . . .
N2 N 0.85276(14) 0.45100(14) 0.62404(12) 0.0191(4) Uani 1 1 d . . . . .
N3 N 0.91817(14) 0.49124(14) 0.77860(12) 0.0195(4) Uani 1 1 d . . . . .
N4 N 0.24622(18) 0.21970(19) 0.30641(17) 0.0405(5) Uani 1 1 d . . . . .
N5 N 1.34279(16) 0.99601(15) 0.75325(13) 0.0287(4) Uani 1 1 d . . . . .
N6 N 0.69263(16) 0.33502(17) 1.15109(13) 0.0301(4) Uani 1 1 d . . . . .
C1 C 0.72391(17) 0.33384(16) 0.76030(14) 0.0209(4) Uani 1 1 d . . . . .
C2 C 0.60541(18) 0.27736(17) 0.73494(15) 0.0245(5) Uani 1 1 d . . . . .
H2 H 0.563050 0.256238 0.772126 0.029 Uiso 1 1 calc R U . . .
C3 C 0.56413(18) 0.25926(17) 0.64775(15) 0.0234(4) Uani 1 1 d . . . . .
H3 H 0.488180 0.223551 0.614066 0.028 Uiso 1 1 calc R U . . .
C4 C 0.65557(17) 0.30360(16) 0.61621(14) 0.0204(4) Uani 1 1 d . . . . .
C5 C 0.66103(17) 0.33316(16) 0.54423(14) 0.0205(4) Uani 1 1 d . . . . .
C6 C 0.76318(17) 0.41155(16) 0.55161(14) 0.0201(4) Uani 1 1 d . . . . .
C7 C 0.79480(18) 0.47980(17) 0.50855(15) 0.0232(4) Uani 1 1 d . . . . .
H7 H 0.752625 0.470005 0.453303 0.028 Uiso 1 1 calc R U . . .
C8 C 0.89633(18) 0.56142(17) 0.56107(15) 0.0235(4) Uani 1 1 d . . . . .
H8 H 0.936185 0.618446 0.548937 0.028 Uiso 1 1 calc R U . . .
C9 C 0.93196(17) 0.54575(16) 0.63756(14) 0.0200(4) Uani 1 1 d . . . . .
C10 C 1.01171(17) 0.61477(16) 0.72364(14) 0.0201(4) Uani 1 1 d . . . . .
C11 C 0.99787(16) 0.58829(16) 0.79698(14) 0.0198(4) Uani 1 1 d . . . . .
C12 C 1.03882(17) 0.64522(17) 0.89453(15) 0.0219(4) Uani 1 1 d . . . . .
H12 H 1.096850 0.714488 0.928421 0.026 Uiso 1 1 calc R U . . .
C13 C 0.98010(17) 0.58280(17) 0.93060(14) 0.0223(4) Uani 1 1 d . . . . .
H13 H 0.990981 0.600827 0.993593 0.027 Uiso 1 1 calc R U . . .
C14 C 0.89904(17) 0.48510(17) 0.85612(14) 0.0205(4) Uani 1 1 d . . . . .
C15 C 0.80233(17) 0.39921(17) 0.84767(14) 0.0215(4) Uani 1 1 d . . . . .
C16 C 0.55754(18) 0.30077(17) 0.47636(14) 0.0220(4) Uani 1 1 d . . . . .
C17 C 0.47313(18) 0.19744(17) 0.43487(15) 0.0248(5) Uani 1 1 d . . . . .
H17 H 0.485261 0.144405 0.446323 0.030 Uiso 1 1 calc R U . . .
C18 C 0.37284(19) 0.17033(19) 0.37782(16) 0.0298(5) Uani 1 1 d . . . . .
H18 H 0.318604 0.098996 0.350245 0.036 Uiso 1 1 calc R U . . .
C19 C 0.34910(19) 0.24558(19) 0.35960(16) 0.0294(5) Uani 1 1 d . . . . .
C20 C 0.4349(2) 0.34809(18) 0.39788(17) 0.0291(5) Uani 1 1 d . . . . .
H20 H 0.424305 0.400302 0.384027 0.035 Uiso 1 1 calc R U . . .
C21 C 0.53463(18) 0.37451(17) 0.45532(15) 0.0251(5) Uani 1 1 d . . . . .
H21 H 0.589722 0.445368 0.481544 0.030 Uiso 1 1 calc R U . . .
C22 C 0.1473(2) 0.1290(2) 0.2952(2) 0.0477(7) Uani 1 1 d . U . . .
H22A H 0.086810 0.151709 0.305297 0.057 Uiso 1 1 calc R U . . .
H22B H 0.163894 0.107377 0.342624 0.057 Uiso 1 1 calc R U . . .
C23 C 0.1079(4) 0.0359(4) 0.2046(3) 0.0840(12) Uani 1 1 d D U . . .
H23A H 0.167012 0.011156 0.195265 0.101 Uiso 0.762(6) 1 calc R U P A 1
H23B H 0.093362 0.057715 0.156860 0.101 Uiso 0.762(6) 1 calc R U P A 1
H23C H 0.176952 0.029700 0.194007 0.101 Uiso 0.238(6) 1 calc R U P A 2
H23D H 0.068104 -0.024047 0.217204 0.101 Uiso 0.238(6) 1 calc R U P A 2
C26 C 0.2292(2) 0.2983(2) 0.28334(18) 0.0348(6) Uani 1 1 d . . . . .
H26A H 0.260159 0.367078 0.338984 0.042 Uiso 1 1 calc R U . . .
H26B H 0.148633 0.276463 0.261905 0.042 Uiso 1 1 calc R U . . .
C27 C 0.2828(2) 0.3132(2) 0.20985(17) 0.0340(5) Uani 1 1 d . . . . .
H27A H 0.360039 0.321554 0.225497 0.041 Uiso 1 1 calc R U . . .
H27B H 0.241990 0.249145 0.150781 0.041 Uiso 1 1 calc R U . . .
C28 C 0.2832(2) 0.4094(2) 0.20007(18) 0.0364(6) Uani 1 1 d . . . . .
H28A H 0.206071 0.402006 0.186529 0.044 Uiso 1 1 calc R U . . .
H28B H 0.325815 0.473597 0.258756 0.044 Uiso 1 1 calc R U . . .
C29 C 0.3329(3) 0.4238(3) 0.1255(2) 0.0465(7) Uani 1 1 d . . . . .
H29A H 0.286862 0.363636 0.066370 0.070 Uiso 1 1 calc R U . . .
H29B H 0.407904 0.427668 0.136863 0.070 Uiso 1 1 calc R U . . .
H29C H 0.335962 0.489536 0.125149 0.070 Uiso 1 1 calc R U . . .
C30 C 1.09639(17) 0.71555(16) 0.73480(15) 0.0212(4) Uani 1 1 d . . . . .
C31 C 1.15090(17) 0.71509(17) 0.66716(14) 0.0216(4) Uani 1 1 d . . . . .
H31 H 1.132729 0.649467 0.615827 0.026 Uiso 1 1 calc R U . . .
C32 C 1.22991(17) 0.80615(17) 0.67216(15) 0.0229(4) Uani 1 1 d . . . . .
H32 H 1.264708 0.801784 0.624563 0.027 Uiso 1 1 calc R U . . .
C33 C 1.25999(18) 0.90579(17) 0.74680(15) 0.0242(5) Uani 1 1 d . . . . .
C34 C 1.20198(19) 0.90721(18) 0.81339(16) 0.0266(5) Uani 1 1 d . . . . .
H34 H 1.217101 0.973005 0.863300 0.032 Uiso 1 1 calc R U . . .
C35 C 1.12339(18) 0.81444(17) 0.80732(15) 0.0248(5) Uani 1 1 d . . . . .
H35 H 1.086846 0.818261 0.853842 0.030 Uiso 1 1 calc R U . . .
C36 C 1.38747(18) 0.99253(18) 0.67630(16) 0.0273(5) Uani 1 1 d . . . . .
H36A H 1.405997 0.930857 0.653877 0.033 Uiso 1 1 calc R U . . .
H36B H 1.457088 1.057246 0.697593 0.033 Uiso 1 1 calc R U . . .
C37 C 1.30863(18) 0.98453(18) 0.59693(16) 0.0273(5) Uani 1 1 d . . . . .
H37A H 1.234405 0.927869 0.582737 0.033 Uiso 1 1 calc R U . . .
H37B H 1.301357 1.052176 0.615482 0.033 Uiso 1 1 calc R U . . .
C38 C 1.3485(2) 0.96072(19) 0.51221(17) 0.0305(5) Uani 1 1 d . . . . .
H38A H 1.355564 0.892978 0.493827 0.037 Uiso 1 1 calc R U . . .
H38B H 1.423074 1.017162 0.526850 0.037 Uiso 1 1 calc R U . . .
C39 C 1.2722(2) 0.9530(2) 0.43255(18) 0.0379(6) Uani 1 1 d . . . . .
H39A H 1.302258 0.937180 0.379908 0.057 Uiso 1 1 calc R U . . .
H39B H 1.266485 1.020473 0.449533 0.057 Uiso 1 1 calc R U . . .
H39C H 1.198543 0.896304 0.416770 0.057 Uiso 1 1 calc R U . . .
C40 C 1.3872(2) 1.09719(19) 0.83321(17) 0.0366(6) Uani 1 1 d . . . . .
H40A H 1.468946 1.128598 0.846950 0.044 Uiso 1 1 calc R U . . .
H40B H 1.368259 1.085069 0.885429 0.044 Uiso 1 1 calc R U . . .
C41 C 1.3474(3) 1.1756(2) 0.8261(2) 0.0436(6) Uani 1 1 d . . . . .
H41A H 1.266677 1.148177 0.819063 0.052 Uiso 1 1 calc R U . . .
H41B H 1.359754 1.183308 0.770704 0.052 Uiso 1 1 calc R U . . .
C42 C 1.4058(3) 1.2846(2) 0.9091(2) 0.0496(7) Uani 1 1 d . . . . .
H42A H 1.390183 1.277604 0.964091 0.059 Uiso 1 1 calc R U . . .
H42B H 1.486818 1.310510 0.918062 0.059 Uiso 1 1 calc R U . . .
C43 C 1.3700(4) 1.3635(3) 0.8995(3) 0.0661(10) Uani 1 1 d . . . . .
H43A H 1.392849 1.376863 0.849416 0.099 Uiso 1 1 calc R U . . .
H43B H 1.404235 1.429804 0.956351 0.099 Uiso 1 1 calc R U . . .
H43C H 1.289135 1.336085 0.886312 0.099 Uiso 1 1 calc R U . . .
C44 C 0.77281(17) 0.38431(17) 0.92625(14) 0.0216(4) Uani 1 1 d . . . . .
C45 C 0.78968(17) 0.46854(17) 1.00982(15) 0.0233(4) Uani 1 1 d . . . . .
H45 H 0.821941 0.538818 1.016693 0.028 Uiso 1 1 calc R U . . .
C46 C 0.76101(17) 0.45293(18) 1.08269(15) 0.0244(5) Uani 1 1 d . . . . .
H46 H 0.773556 0.512514 1.137956 0.029 Uiso 1 1 calc R U . . .
C47 C 0.71349(17) 0.35043(18) 1.07683(15) 0.0240(5) Uani 1 1 d . . . . .
C48 C 0.69117(18) 0.26549(18) 0.99144(15) 0.0250(5) Uani 1 1 d . . . . .
H48 H 0.654359 0.194897 0.982930 0.030 Uiso 1 1 calc R U . . .
C49 C 0.72169(18) 0.28258(18) 0.91962(15) 0.0242(5) Uani 1 1 d . . . . .
H49 H 0.707449 0.223098 0.863700 0.029 Uiso 1 1 calc R U . . .
C50 C 0.7229(2) 0.4234(2) 1.23901(16) 0.0376(6) Uani 1 1 d . . . . .
H50A H 0.794703 0.479604 1.247318 0.045 Uiso 1 1 calc R U . . .
H50B H 0.733667 0.400305 1.286529 0.045 Uiso 1 1 calc R U . . .
C51 C 0.6390(2) 0.4701(2) 1.2535(2) 0.0432(7) Uani 1 1 d D . . . .
H51A H 0.621672 0.486643 1.202758 0.052 Uiso 0.816(7) 1 calc R U P B 1
H51B H 0.569640 0.417345 1.253226 0.052 Uiso 0.816(7) 1 calc R U P B 1
H51C H 0.597465 0.437486 1.288323 0.052 Uiso 0.184(7) 1 calc R U P B 2
H51D H 0.587361 0.434625 1.191706 0.052 Uiso 0.184(7) 1 calc R U P B 2
C58 C 0.93654(17) 0.33052(16) 0.65568(15) 0.0222(4) Uani 1 1 d . . . . .
C59 C 0.94478(18) 0.28647(18) 0.56712(16) 0.0273(5) Uani 1 1 d . . . . .
H59 H 0.909479 0.299374 0.522592 0.033 Uiso 1 1 calc R U . . .
C60 C 1.0028(2) 0.2242(2) 0.54131(19) 0.0364(6) Uani 1 1 d . . . . .
H60 H 1.005754 0.195470 0.479941 0.044 Uiso 1 1 calc R U . . .
C61 C 1.0563(2) 0.2036(2) 0.6039(2) 0.0432(7) Uani 1 1 d . . . . .
C62 C 1.0497(2) 0.2477(2) 0.6932(2) 0.0459(7) Uani 1 1 d . . . . .
H62 H 1.085521 0.234982 0.737596 0.055 Uiso 1 1 calc R U . . .
C63 C 0.9918(2) 0.3098(2) 0.71846(18) 0.0339(5) Uani 1 1 d . . . . .
H63 H 0.989519 0.339026 0.779995 0.041 Uiso 1 1 calc R U . . .
C64 C 1.1207(3) 0.1371(3) 0.5771(3) 0.0696(11) Uani 1 1 d . . . . .
H64A H 1.079624 0.067952 0.574940 0.104 Uiso 1 1 calc R U . . .
H64B H 1.193209 0.173237 0.622177 0.104 Uiso 1 1 calc R U . . .
H64C H 1.130907 0.127053 0.516955 0.104 Uiso 1 1 calc R U . . .
B1 B 0.86620(19) 0.40009(19) 0.68432(16) 0.0200(5) Uani 1 1 d . . . . .
C24 C 0.0036(5) -0.0548(4) 0.1939(4) 0.0818(17) Uani 0.762(6) 1 d . U P A 1
H24A H -0.062042 -0.042224 0.178434 0.098 Uiso 0.762(6) 1 calc R U P A 1
H24B H 0.006497 -0.060263 0.251829 0.098 Uiso 0.762(6) 1 calc R U P A 1
C25 C -0.0061(9) -0.1665(7) 0.1112(5) 0.161(4) Uani 0.762(6) 1 d . U P A 1
H25A H -0.039693 -0.173854 0.052030 0.241 Uiso 0.762(6) 1 calc R U P A 1
H25B H -0.052233 -0.226948 0.119761 0.241 Uiso 0.762(6) 1 calc R U P A 1
H25C H 0.068076 -0.164514 0.113174 0.241 Uiso 0.762(6) 1 calc R U P A 1
C52 C 0.6825(3) 0.5698(3) 1.3429(2) 0.0369(9) Uani 0.816(7) 1 d D U P B 1
H52A H 0.698107 0.552477 1.393461 0.044 Uiso 0.816(7) 1 calc R U P B 1
H52B H 0.753196 0.621330 1.343643 0.044 Uiso 0.816(7) 1 calc R U P B 1
C53 C 0.6025(3) 0.6203(3) 1.3585(3) 0.0422(10) Uani 0.816(7) 1 d D U P B 1
H53A H 0.588397 0.639661 1.309606 0.063 Uiso 0.816(7) 1 calc R U P B 1
H53B H 0.634320 0.684106 1.417331 0.063 Uiso 0.816(7) 1 calc R U P B 1
H53C H 0.532644 0.570092 1.358711 0.063 Uiso 0.816(7) 1 calc R U P B 1
C54 C 0.6399(7) 0.2346(8) 1.1478(7) 0.0335(19) Uani 0.708(8) 1 d D U P C 1
H54A H 0.662076 0.241564 1.209782 0.040 Uiso 0.708(8) 1 calc R U P C 1
H54B H 0.668139 0.186720 1.107713 0.040 Uiso 0.708(8) 1 calc R U P C 1
C55 C 0.5136(6) 0.1817(5) 1.1141(5) 0.0334(15) Uani 0.708(8) 1 d D U P C 1
H55A H 0.484566 0.232228 1.148794 0.040 Uiso 0.708(8) 1 calc R U P C 1
H55B H 0.490453 0.164655 1.049067 0.040 Uiso 0.708(8) 1 calc R U P C 1
C56 C 0.4628(4) 0.0811(4) 1.1242(4) 0.0441(12) Uani 0.708(8) 1 d D U P C 1
H56A H 0.490962 0.030106 1.088751 0.053 Uiso 0.708(8) 1 calc R U P C 1
H56B H 0.487003 0.097898 1.189129 0.053 Uiso 0.708(8) 1 calc R U P C 1
C57 C 0.3380(4) 0.0294(3) 1.0924(4) 0.0558(15) Uani 0.708(8) 1 d D U P C 1
H57A H 0.313312 0.004536 1.026514 0.084 Uiso 0.708(8) 1 calc R U P C 1
H57B H 0.309500 0.081008 1.123947 0.084 Uiso 0.708(8) 1 calc R U P C 1
H57C H 0.309909 -0.030872 1.106199 0.084 Uiso 0.708(8) 1 calc R U P C 1
C24A C 0.044(2) 0.0050(18) 0.1163(11) 0.104(5) Uani 0.238(6) 1 d D U P A 2
H24C H 0.093437 0.060274 0.102358 0.125 Uiso 0.238(6) 1 calc R U P A 2
H24D H -0.015360 0.026869 0.131596 0.125 Uiso 0.238(6) 1 calc R U P A 2
C25A C -0.0153(13) -0.0844(11) 0.0209(8) 0.057(4) Uani 0.238(6) 1 d D U P A 2
H25D H -0.022917 -0.151609 0.020373 0.086 Uiso 0.238(6) 1 calc R U P A 2
H25E H 0.027211 -0.071476 -0.021223 0.086 Uiso 0.238(6) 1 calc R U P A 2
H25F H -0.088987 -0.087950 0.001663 0.086 Uiso 0.238(6) 1 calc R U P A 2
C52A C 0.6416(13) 0.5912(10) 1.2971(9) 0.041(4) Uani 0.184(7) 1 d D U P B 2
H52C H 0.701815 0.641325 1.285615 0.049 Uiso 0.184(7) 1 calc R U P B 2
H52D H 0.569892 0.589829 1.272985 0.049 Uiso 0.184(7) 1 calc R U P B 2
C53A C 0.6632(15) 0.6174(12) 1.3962(10) 0.041(4) Uani 0.184(7) 1 d D U P B 2
H53D H 0.736172 0.621274 1.418375 0.061 Uiso 0.184(7) 1 calc R U P B 2
H53E H 0.606066 0.562261 1.404197 0.061 Uiso 0.184(7) 1 calc R U P B 2
H53F H 0.661524 0.685904 1.430846 0.061 Uiso 0.184(7) 1 calc R U P B 2
C54A C 0.6218(15) 0.2183(16) 1.1341(14) 0.021(3) Uani 0.292(8) 1 d D U P C 2
H54C H 0.647525 0.169635 1.091866 0.025 Uiso 0.292(8) 1 calc R U P C 2
H54D H 0.632784 0.214222 1.192527 0.025 Uiso 0.292(8) 1 calc R U P C 2
C55A C 0.4993(14) 0.1837(12) 1.0939(12) 0.031(4) Uani 0.292(8) 1 d D U P C 2
H55C H 0.487628 0.186334 1.034838 0.037 Uiso 0.292(8) 1 calc R U P C 2
H55D H 0.473211 0.232401 1.135654 0.037 Uiso 0.292(8) 1 calc R U P C 2
C56A C 0.4336(10) 0.0711(8) 1.0796(8) 0.044(3) Uani 0.292(8) 1 d D U P C 2
H56C H 0.357470 0.043674 1.041274 0.053 Uiso 0.292(8) 1 calc R U P C 2
H56D H 0.468187 0.025624 1.045762 0.053 Uiso 0.292(8) 1 calc R U P C 2
C57A C 0.4268(8) 0.0615(8) 1.1668(7) 0.043(3) Uani 0.292(8) 1 d D U P C 2
H57D H 0.374074 -0.010255 1.152038 0.065 Uiso 0.292(8) 1 calc R U P C 2
H57E H 0.401839 0.113027 1.204677 0.065 Uiso 0.292(8) 1 calc R U P C 2
H57F H 0.500074 0.075638 1.200043 0.065 Uiso 0.292(8) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.367(3) . ?
N1 C4 1.371(3) . ?
N1 B1 1.514(3) . ?
N2 C6 1.369(3) . ?
N2 C9 1.367(3) . ?
N2 B1 1.504(3) . ?
N3 C11 1.371(3) . ?
N3 C14 1.365(3) . ?
N3 B1 1.503(3) . ?
N4 C19 1.388(3) . ?
N4 C22 1.469(3) . ?
N4 C26 1.457(3) . ?
N5 C33 1.382(3) . ?
N5 C36 1.455(3) . ?
N5 C40 1.443(3) . ?
N6 C47 1.375(3) . ?
N6 C50 1.437(3) . ?
N6 C54 1.408(11) . ?
N6 C54A 1.58(2) . ?
C1 C2 1.437(3) . ?
C1 C15 1.422(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.435(3) . ?
C4 C5 1.423(3) . ?
C5 C6 1.420(3) . ?
C5 C16 1.481(3) . ?
C6 C7 1.440(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.436(3) . ?
C9 C10 1.419(3) . ?
C10 C11 1.426(3) . ?
C10 C30 1.475(3) . ?
C11 C12 1.435(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.371(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.440(3) . ?
C14 C15 1.426(3) . ?
C15 C44 1.473(3) . ?
C16 C17 1.402(3) . ?
C16 C21 1.401(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.405(3) . ?
C19 C20 1.404(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(3) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.480(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.513(7) . ?
C23 C24A 1.416(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.527(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.519(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.515(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.400(3) . ?
C30 C35 1.397(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.411(3) . ?
C33 C34 1.413(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(3) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.531(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.512(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.518(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.493(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.531(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.483(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.400(3) . ?
C44 C49 1.401(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.412(3) . ?
C47 C48 1.407(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(3) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.515(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C51 C52 1.511(4) . ?
C51 C52A 1.672(13) . ?
C58 C59 1.392(3) . ?
C58 C63 1.403(3) . ?
C58 B1 1.618(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.393(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.387(4) . ?
C61 C62 1.395(5) . ?
C61 C64 1.513(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.389(4) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.663(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.509(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.526(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.515(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.507(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C25A 1.514(15) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.498(16) . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C54A C55A 1.521(16) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C55A C56A 1.525(14) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C56A C57A 1.511(12) . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C4 111.62(17) . . ?
C1 N1 B1 122.35(17) . . ?
C4 N1 B1 125.03(17) . . ?
C6 N2 B1 125.93(17) . . ?
C9 N2 C6 112.03(17) . . ?
C9 N2 B1 122.03(17) . . ?
C11 N3 B1 123.14(17) . . ?
C14 N3 C11 112.13(17) . . ?
C14 N3 B1 124.51(17) . . ?
C19 N4 C22 120.9(2) . . ?
C19 N4 C26 119.3(2) . . ?
C26 N4 C22 117.5(2) . . ?
C33 N5 C36 120.09(19) . . ?
C33 N5 C40 123.1(2) . . ?
C40 N5 C36 116.74(18) . . ?
C47 N6 C50 121.0(2) . . ?
C47 N6 C54 123.9(5) . . ?
C47 N6 C54A 117.7(8) . . ?
C50 N6 C54A 121.0(8) . . ?
C54 N6 C50 115.1(5) . . ?
N1 C1 C2 105.81(18) . . ?
N1 C1 C15 121.13(18) . . ?
C15 C1 C2 130.70(19) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 C1 108.11(18) . . ?
C3 C2 H2 125.9 . . ?
C2 C3 H3 125.9 . . ?
C2 C3 C4 108.13(19) . . ?
C4 C3 H3 125.9 . . ?
N1 C4 C3 105.81(17) . . ?
N1 C4 C5 120.73(18) . . ?
C5 C4 C3 131.7(2) . . ?
C4 C5 C16 119.66(18) . . ?
C6 C5 C4 117.58(19) . . ?
C6 C5 C16 121.36(18) . . ?
N2 C6 C5 119.32(18) . . ?
N2 C6 C7 105.34(17) . . ?
C5 C6 C7 134.10(19) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 C6 108.20(18) . . ?
C8 C7 H7 125.9 . . ?
C7 C8 H8 125.9 . . ?
C7 C8 C9 108.18(18) . . ?
C9 C8 H8 125.9 . . ?
N2 C9 C8 105.64(18) . . ?
N2 C9 C10 119.89(18) . . ?
C10 C9 C8 132.79(19) . . ?
C9 C10 C11 117.98(18) . . ?
C9 C10 C30 118.03(18) . . ?
C11 C10 C30 123.60(19) . . ?
N3 C11 C10 118.79(19) . . ?
N3 C11 C12 105.47(17) . . ?
C10 C11 C12 135.16(19) . . ?
C11 C12 H12 125.7 . . ?
C13 C12 C11 108.51(19) . . ?
C13 C12 H12 125.7 . . ?
C12 C13 H13 126.0 . . ?
C12 C13 C14 107.92(18) . . ?
C14 C13 H13 126.0 . . ?
N3 C14 C13 105.69(17) . . ?
N3 C14 C15 118.37(18) . . ?
C15 C14 C13 135.18(19) . . ?
C1 C15 C14 117.45(18) . . ?
C1 C15 C44 118.65(18) . . ?
C14 C15 C44 123.33(19) . . ?
C17 C16 C5 122.54(19) . . ?
C21 C16 C5 121.38(19) . . ?
C21 C16 C17 115.9(2) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.1(2) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.7(2) . . ?
C19 C18 H18 119.2 . . ?
N4 C19 C18 121.7(2) . . ?
N4 C19 C20 121.9(2) . . ?
C20 C19 C18 116.5(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(2) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 H21 118.7 . . ?
C20 C21 C16 122.5(2) . . ?
C20 C21 H21 118.7 . . ?
N4 C22 H22A 108.7 . . ?
N4 C22 H22B 108.7 . . ?
N4 C22 C23 114.1(3) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C22 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
C22 C23 H23C 103.1 . . ?
C22 C23 H23D 103.1 . . ?
C22 C23 C24 112.9(4) . . ?
H23A C23 H23B 107.8 . . ?
H23C C23 H23D 105.1 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C24A C23 C22 136.3(11) . . ?
C24A C23 H23C 103.1 . . ?
C24A C23 H23D 103.1 . . ?
N4 C26 H26A 108.9 . . ?
N4 C26 H26B 108.9 . . ?
N4 C26 C27 113.2(2) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 C26 112.0(2) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C27 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 C27 112.9(2) . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C10 119.16(19) . . ?
C35 C30 C10 124.30(19) . . ?
C35 C30 C31 116.48(19) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 C30 122.5(2) . . ?
C32 C31 H31 118.7 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.1(2) . . ?
C33 C32 H32 119.4 . . ?
N5 C33 C32 120.7(2) . . ?
N5 C33 C34 122.8(2) . . ?
C32 C33 C34 116.53(19) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.3(2) . . ?
C35 C34 H34 119.3 . . ?
C30 C35 H35 119.0 . . ?
C34 C35 C30 121.9(2) . . ?
C34 C35 H35 119.0 . . ?
N5 C36 H36A 108.8 . . ?
N5 C36 H36B 108.8 . . ?
N5 C36 C37 113.96(19) . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C36 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 C36 112.28(19) . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C37 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
C37 C38 C39 113.4(2) . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C40 H40A 108.4 . . ?
N5 C40 H40B 108.4 . . ?
N5 C40 C41 115.4(2) . . ?
H40A C40 H40B 107.5 . . ?
C41 C40 H40A 108.4 . . ?
C41 C40 H40B 108.4 . . ?
C40 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
C40 C41 C42 112.9(3) . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C41 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 C41 112.6(3) . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C15 123.09(19) . . ?
C45 C44 C49 116.03(19) . . ?
C49 C44 C15 120.84(19) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 C44 122.2(2) . . ?
C46 C45 H45 118.9 . . ?
C45 C46 H46 119.3 . . ?
C45 C46 C47 121.5(2) . . ?
C47 C46 H46 119.3 . . ?
N6 C47 C46 121.7(2) . . ?
N6 C47 C48 122.1(2) . . ?
C48 C47 C46 116.24(19) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.4(2) . . ?
C49 C48 H48 119.3 . . ?
C44 C49 H49 118.8 . . ?
C48 C49 C44 122.5(2) . . ?
C48 C49 H49 118.8 . . ?
N6 C50 H50A 108.6 . . ?
N6 C50 H50B 108.6 . . ?
N6 C50 C51 114.5(2) . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
C50 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C50 C51 H51C 102.9 . . ?
C50 C51 H51D 102.9 . . ?
C50 C51 C52A 136.9(6) . . ?
H51A C51 H51B 108.0 . . ?
H51C C51 H51D 105.1 . . ?
C52 C51 C50 111.2(2) . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C52A C51 H51C 102.9 . . ?
C52A C51 H51D 102.9 . . ?
C59 C58 C63 116.0(2) . . ?
C59 C58 B1 122.11(19) . . ?
C63 C58 B1 121.9(2) . . ?
C58 C59 H59 118.8 . . ?
C58 C59 C60 122.5(2) . . ?
C60 C59 H59 118.8 . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.0(3) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 C62 117.4(2) . . ?
C60 C61 C64 121.6(3) . . ?
C62 C61 C64 121.0(3) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 C61 121.3(3) . . ?
C63 C62 H62 119.3 . . ?
C58 C63 H63 119.1 . . ?
C62 C63 C58 121.9(3) . . ?
C62 C63 H63 119.1 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N1 B1 C58 115.43(18) . . ?
N2 B1 N1 104.32(17) . . ?
N2 B1 C58 114.02(17) . . ?
N3 B1 N1 104.31(17) . . ?
N3 B1 N2 104.12(17) . . ?
N3 B1 C58 113.41(18) . . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
C23 C24 C25 108.7(5) . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C51 C52 H52A 109.0 . . ?
C51 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 C51 112.8(3) . . ?
C53 C52 H52A 109.0 . . ?
C53 C52 H52B 109.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N6 C54 H54A 108.2 . . ?
N6 C54 H54B 108.2 . . ?
N6 C54 C55 116.4(8) . . ?
H54A C54 H54B 107.3 . . ?
C55 C54 H54A 108.2 . . ?
C55 C54 H54B 108.2 . . ?
C54 C55 H55A 109.0 . . ?
C54 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C56 C55 C54 113.1(6) . . ?
C56 C55 H55A 109.0 . . ?
C56 C55 H55B 109.0 . . ?
C55 C56 H56A 108.9 . . ?
C55 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
C57 C56 C55 113.3(5) . . ?
C57 C56 H56A 108.9 . . ?
C57 C56 H56B 108.9 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C23 C24A H24C 100.3 . . ?
C23 C24A H24D 100.3 . . ?
C23 C24A C25A 146.0(19) . . ?
H24C C24A H24D 104.3 . . ?
C25A C24A H24C 100.3 . . ?
C25A C24A H24D 100.3 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C51 C52A H52C 111.8 . . ?
C51 C52A H52D 111.8 . . ?
H52C C52A H52D 109.5 . . ?
C53A C52A C51 100.1(10) . . ?
C53A C52A H52C 111.8 . . ?
C53A C52A H52D 111.8 . . ?
C52A C53A H53D 109.5 . . ?
C52A C53A H53E 109.5 . . ?
C52A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
N6 C54A H54C 109.4 . . ?
N6 C54A H54D 109.4 . . ?
H54C C54A H54D 108.0 . . ?
C55A C54A N6 111.2(14) . . ?
C55A C54A H54C 109.4 . . ?
C55A C54A H54D 109.4 . . ?
C54A C55A H55C 109.8 . . ?
C54A C55A H55D 109.8 . . ?
C54A C55A C56A 109.5(14) . . ?
H55C C55A H55D 108.2 . . ?
C56A C55A H55C 109.8 . . ?
C56A C55A H55D 109.8 . . ?
C55A C56A H56C 108.7 . . ?
C55A C56A H56D 108.7 . . ?
H56C C56A H56D 107.6 . . ?
C57A C56A C55A 114.3(10) . . ?
C57A C56A H56C 108.7 . . ?
C57A C56A H56D 108.7 . . ?
C56A C57A H57D 109.5 . . ?
C56A C57A H57E 109.5 . . ?
C56A C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -4.4(2) . . . . ?
N1 C1 C15 C14 12.0(3) . . . . ?
N1 C1 C15 C44 -176.40(19) . . . . ?
N1 C4 C5 C6 -7.7(3) . . . . ?
N1 C4 C5 C16 -174.33(19) . . . . ?
N2 C6 C7 C8 -5.3(2) . . . . ?
N2 C9 C10 C11 -7.6(3) . . . . ?
N2 C9 C10 C30 179.28(18) . . . . ?
N3 C11 C12 C13 -2.3(2) . . . . ?
N3 C14 C15 C1 -8.7(3) . . . . ?
N3 C14 C15 C44 -179.89(19) . . . . ?
N4 C19 C20 C21 175.9(2) . . . . ?
N4 C22 C23 C24 -178.0(4) . . . . ?
N4 C22 C23 C24A -80.1(17) . . . . ?
N4 C26 C27 C28 -169.0(2) . . . . ?
N5 C33 C34 C35 -176.5(2) . . . . ?
N5 C36 C37 C38 -169.38(18) . . . . ?
N5 C40 C41 C42 -174.4(2) . . . . ?
N6 C47 C48 C49 -174.1(2) . . . . ?
N6 C50 C51 C52 -173.5(2) . . . . ?
N6 C50 C51 C52A -135.7(7) . . . . ?
N6 C54 C55 C56 -172.5(6) . . . . ?
N6 C54A C55A C56A -179.3(13) . . . . ?
C1 N1 C4 C3 -7.1(2) . . . . ?
C1 N1 C4 C5 159.63(19) . . . . ?
C1 N1 B1 N2 -142.29(19) . . . . ?
C1 N1 B1 N3 -33.3(3) . . . . ?
C1 N1 B1 C58 91.8(2) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 C15 C44 C45 -133.4(2) . . . . ?
C1 C15 C44 C49 44.3(3) . . . . ?
C2 C1 C15 C14 -148.0(2) . . . . ?
C2 C1 C15 C44 23.6(3) . . . . ?
C2 C3 C4 N1 4.1(2) . . . . ?
C2 C3 C4 C5 -160.6(2) . . . . ?
C3 C4 C5 C6 155.2(2) . . . . ?
C3 C4 C5 C16 -11.5(3) . . . . ?
C4 N1 C1 C2 7.2(2) . . . . ?
C4 N1 C1 C15 -157.1(2) . . . . ?
C4 N1 B1 N2 25.3(3) . . . . ?
C4 N1 B1 N3 134.27(19) . . . . ?
C4 N1 B1 C58 -100.6(2) . . . . ?
C4 C5 C6 N2 3.4(3) . . . . ?
C4 C5 C6 C7 -161.8(2) . . . . ?
C4 C5 C16 C17 -46.1(3) . . . . ?
C4 C5 C16 C21 128.7(2) . . . . ?
C5 C6 C7 C8 161.3(2) . . . . ?
C5 C16 C17 C18 174.1(2) . . . . ?
C5 C16 C21 C20 -174.6(2) . . . . ?
C6 N2 C9 C8 -7.6(2) . . . . ?
C6 N2 C9 C10 159.48(19) . . . . ?
C6 N2 B1 N1 -30.4(3) . . . . ?
C6 N2 B1 N3 -139.47(19) . . . . ?
C6 N2 B1 C58 96.4(2) . . . . ?
C6 C5 C16 C17 147.7(2) . . . . ?
C6 C5 C16 C21 -37.5(3) . . . . ?
C6 C7 C8 C9 0.9(2) . . . . ?
C7 C8 C9 N2 3.9(2) . . . . ?
C7 C8 C9 C10 -160.8(2) . . . . ?
C8 C9 C10 C11 155.3(2) . . . . ?
C8 C9 C10 C30 -17.8(3) . . . . ?
C9 N2 C6 C5 -160.95(19) . . . . ?
C9 N2 C6 C7 8.1(2) . . . . ?
C9 N2 B1 N1 148.98(18) . . . . ?
C9 N2 B1 N3 39.9(2) . . . . ?
C9 N2 B1 C58 -84.2(2) . . . . ?
C9 C10 C11 N3 8.9(3) . . . . ?
C9 C10 C11 C12 -160.9(2) . . . . ?
C9 C10 C30 C31 -45.8(3) . . . . ?
C9 C10 C30 C35 131.0(2) . . . . ?
C10 C11 C12 C13 168.4(2) . . . . ?
C10 C30 C31 C32 179.15(19) . . . . ?
C10 C30 C35 C34 -178.4(2) . . . . ?
C11 N3 C14 C13 -5.5(2) . . . . ?
C11 N3 C14 C15 166.01(19) . . . . ?
C11 N3 B1 N1 -147.99(18) . . . . ?
C11 N3 B1 N2 -38.9(3) . . . . ?
C11 N3 B1 C58 85.6(2) . . . . ?
C11 C10 C30 C31 141.5(2) . . . . ?
C11 C10 C30 C35 -41.6(3) . . . . ?
C11 C12 C13 C14 -0.9(2) . . . . ?
C12 C13 C14 N3 3.8(2) . . . . ?
C12 C13 C14 C15 -165.6(2) . . . . ?
C13 C14 C15 C1 159.7(2) . . . . ?
C13 C14 C15 C44 -11.5(4) . . . . ?
C14 N3 C11 C10 -167.59(18) . . . . ?
C14 N3 C11 C12 5.0(2) . . . . ?
C14 N3 B1 N1 37.7(3) . . . . ?
C14 N3 B1 N2 146.82(19) . . . . ?
C14 N3 B1 C58 -88.7(2) . . . . ?
C14 C15 C44 C45 37.8(3) . . . . ?
C14 C15 C44 C49 -144.6(2) . . . . ?
C15 C1 C2 C3 157.9(2) . . . . ?
C15 C44 C45 C46 179.7(2) . . . . ?
C15 C44 C49 C48 -178.9(2) . . . . ?
C16 C5 C6 N2 169.83(19) . . . . ?
C16 C5 C6 C7 4.6(4) . . . . ?
C16 C17 C18 C19 -1.2(4) . . . . ?
C17 C16 C21 C20 0.5(3) . . . . ?
C17 C18 C19 N4 -176.4(2) . . . . ?
C17 C18 C19 C20 3.8(4) . . . . ?
C18 C19 C20 C21 -4.2(4) . . . . ?
C19 N4 C22 C23 -106.1(4) . . . . ?
C19 N4 C26 C27 75.3(3) . . . . ?
C19 C20 C21 C16 2.2(4) . . . . ?
C21 C16 C17 C18 -1.0(3) . . . . ?
C22 N4 C19 C18 23.0(4) . . . . ?
C22 N4 C19 C20 -157.2(3) . . . . ?
C22 N4 C26 C27 -121.9(3) . . . . ?
C22 C23 C24 C25 -158.3(6) . . . . ?
C22 C23 C24A C25A -170(3) . . . . ?
C26 N4 C19 C18 -174.8(2) . . . . ?
C26 N4 C19 C20 5.0(4) . . . . ?
C26 N4 C22 C23 91.4(4) . . . . ?
C26 C27 C28 C29 -178.3(2) . . . . ?
C30 C10 C11 N3 -178.44(18) . . . . ?
C30 C10 C11 C12 11.8(4) . . . . ?
C30 C31 C32 C33 -0.1(3) . . . . ?
C31 C30 C35 C34 -1.5(3) . . . . ?
C31 C32 C33 N5 177.1(2) . . . . ?
C31 C32 C33 C34 -2.4(3) . . . . ?
C32 C33 C34 C35 2.9(3) . . . . ?
C33 N5 C36 C37 72.6(3) . . . . ?
C33 N5 C40 C41 -103.1(3) . . . . ?
C33 C34 C35 C30 -1.0(3) . . . . ?
C35 C30 C31 C32 2.1(3) . . . . ?
C36 N5 C33 C32 10.1(3) . . . . ?
C36 N5 C33 C34 -170.4(2) . . . . ?
C36 N5 C40 C41 75.4(3) . . . . ?
C36 C37 C38 C39 -179.67(19) . . . . ?
C40 N5 C33 C32 -171.5(2) . . . . ?
C40 N5 C33 C34 7.9(4) . . . . ?
C40 N5 C36 C37 -105.9(2) . . . . ?
C40 C41 C42 C43 177.1(3) . . . . ?
C44 C45 C46 C47 0.4(3) . . . . ?
C45 C44 C49 C48 -1.1(3) . . . . ?
C45 C46 C47 N6 175.0(2) . . . . ?
C45 C46 C47 C48 -3.6(3) . . . . ?
C46 C47 C48 C49 4.5(3) . . . . ?
C47 N6 C50 C51 83.8(3) . . . . ?
C47 N6 C54 C55 -81.7(8) . . . . ?
C47 N6 C54A C55A -77.1(15) . . . . ?
C47 C48 C49 C44 -2.2(3) . . . . ?
C49 C44 C45 C46 2.0(3) . . . . ?
C50 N6 C47 C46 -2.7(3) . . . . ?
C50 N6 C47 C48 175.9(2) . . . . ?
C50 N6 C54 C55 97.4(7) . . . . ?
C50 N6 C54A C55A 95.6(15) . . . . ?
C50 C51 C52 C53 178.4(3) . . . . ?
C50 C51 C52A C53A -84.5(12) . . . . ?
C58 C59 C60 C61 -0.4(4) . . . . ?
C59 C58 C63 C62 -0.9(3) . . . . ?
C59 C58 B1 N1 96.2(2) . . . . ?
C59 C58 B1 N2 -24.6(3) . . . . ?
C59 C58 B1 N3 -143.5(2) . . . . ?
C59 C60 C61 C62 -0.1(4) . . . . ?
C59 C60 C61 C64 -179.3(3) . . . . ?
C60 C61 C62 C63 0.0(4) . . . . ?
C61 C62 C63 C58 0.5(4) . . . . ?
C63 C58 C59 C60 0.9(3) . . . . ?
C63 C58 B1 N1 -82.9(3) . . . . ?
C63 C58 B1 N2 156.3(2) . . . . ?
C63 C58 B1 N3 37.4(3) . . . . ?
C64 C61 C62 C63 179.3(3) . . . . ?
B1 N1 C1 C2 176.32(19) . . . . ?
B1 N1 C1 C15 12.0(3) . . . . ?
B1 N1 C4 C3 -175.88(19) . . . . ?
B1 N1 C4 C5 -9.1(3) . . . . ?
B1 N2 C6 C5 18.5(3) . . . . ?
B1 N2 C6 C7 -172.49(19) . . . . ?
B1 N2 C9 C8 172.99(18) . . . . ?
B1 N2 C9 C10 -20.0(3) . . . . ?
B1 N3 C11 C10 17.5(3) . . . . ?
B1 N3 C11 C12 -169.98(18) . . . . ?
B1 N3 C14 C13 169.34(19) . . . . ?
B1 N3 C14 C15 -19.1(3) . . . . ?
B1 C58 C59 C60 -178.3(2) . . . . ?
B1 C58 C63 C62 178.3(2) . . . . ?
C54 N6 C47 C46 176.4(5) . . . . ?
C54 N6 C47 C48 -5.1(6) . . . . ?
C54 N6 C50 C51 -95.3(5) . . . . ?
C54 C55 C56 C57 179.1(6) . . . . ?
C54A N6 C47 C46 170.1(8) . . . . ?
C54A N6 C47 C48 -11.4(9) . . . . ?
C54A N6 C50 C51 -88.7(9) . . . . ?
C54A C55A C56A C57A 70.9(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.407
_oxdiff_exptl_absorpt_empirical_full_min 0.365
####################################################################### 
# 
# 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_exp_3365_sq
_database_code_depnum_ccdc_archive 'CCDC 2381948'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(F3 Sb0.5), C64 H77 B N6'
_chemical_formula_sum            'C64 H77 B F12 N6 Sb2'
_chemical_formula_weight         1412.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H40 N6 B Sb2 F12'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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                   14.1950(12)
_cell_length_b                   14.7581(16)
_cell_length_c                   19.694(2)
_cell_angle_alpha                70.971(9)
_cell_angle_beta                 78.991(8)
_cell_angle_gamma                79.512(8)
_cell_volume                     3796.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3660
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.3230
_cell_measurement_theta_min      3.1840
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.456
_exptl_absorpt_coefficient_mu    6.209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1436
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.1451
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         2.397
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  98.00   1.00    2.00    --   34.23  38.00  60.00   81
  2  ω    110.00 135.00   1.00    8.00    --  105.88  78.00  11.00   25
  3  ω     87.00 160.00   1.00    8.00    --  105.88  30.00  60.00   73
  4  ω     84.00 109.00   1.00    8.00    --  105.88 -94.00 150.00   25
  5  ω     55.00 116.00   1.00    8.00    --  105.88-111.00  30.00   61
  6  ω     83.00 111.00   1.00    8.00    --  105.88-111.00 -30.00   28
  7  ω     54.00 107.00   1.00    8.00    --  105.88 -94.00  90.00   53
  8  ω     48.00 123.00   1.00    8.00    --  105.88 -45.00 150.00   75
  9  ω     46.00  85.00   1.00    2.00    --   34.23-125.00  60.00   39
 10  ω     30.00  84.00   1.00    2.00    --   34.23-125.00 -30.00   54
 11  ω     51.00  88.00   1.00    2.00    --   34.23-125.00-150.00   37
 12  ω     45.00 110.00   1.00    8.00    --  105.88 -78.00-113.00   65
 13  ω     50.00 123.00   1.00    8.00    --  105.88 -45.00 -90.00   73
 14  ω     67.00 166.00   1.00    8.00    --  105.88  15.00-180.00   99
 15  ω    105.00 154.00   1.00    8.00    --  105.88 111.00-150.00   49
 16  ω     88.00 141.00   1.00    8.00    --  105.88  45.00-150.00   53
 17  ω     42.00  72.00   1.00    8.00    --  105.88 -30.00  30.00   30
 18  ω     42.00 123.00   1.00    8.00    --  105.88 -45.00  60.00   81
 19  ω     41.00  68.00   1.00    8.00    --  105.88-111.00 -30.00   27
 20  ω     37.00  77.00   1.00    8.00    --  105.88 -94.00  60.00   40
 21  ω     16.00  88.00   1.00    2.00    --   34.23  38.00-120.00   72
 22  ω     34.00 135.00   1.00    8.00    --  105.88 -15.00-150.00  101
 23  ω     51.00 109.00   1.00    8.00    --  105.88 -94.00-180.00   58
 24  ω    -23.00  40.00   1.00    2.00    --   34.23 -78.00-113.00   63
 25  ω    -29.00  -2.00   1.00    2.00    --   34.23 -57.00-180.00   27
 26  ω    -35.00  61.00   1.00    2.00    --   34.23 -19.00-120.00   96
 27  ω    -22.00   6.00   1.00    2.00    --  -34.23  78.00  11.00   28
 28  ω     30.00  77.00   1.00    2.00    --   34.23  57.00  90.00   47
 29  ω      7.00  94.00   1.00    2.00    --   34.23  77.00 120.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0738341000
_diffrn_orient_matrix_UB_12      0.0743140000
_diffrn_orient_matrix_UB_13      -0.0444465000
_diffrn_orient_matrix_UB_21      -0.0835448000
_diffrn_orient_matrix_UB_22      -0.0468065000
_diffrn_orient_matrix_UB_23      0.0548715000
_diffrn_orient_matrix_UB_31      -0.0003800000
_diffrn_orient_matrix_UB_32      0.0684558000
_diffrn_orient_matrix_UB_33      0.0447329000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8386
_reflns_number_total             13402
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         1.195
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         13402
_refine_ls_number_restraints     206
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0712
_refine_ls_restrained_S_all      0.992
_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)+(0.0799P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.2056
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C24 = C24-C25A
 1.5 with sigma of 0.1
3. Rigid bond restraints
 Sb3, F10, F11, F12, F12A, F13, F13A, F14, F14A, F15, F15A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C40, C41, C42, C43
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N4, C22, C23, C24, C25, C26, C27, C28, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C24, C25, C25A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(Sb3) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F15)
\\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F13) \\sim Ueq,
Uanis(F12A) \\sim Ueq, Uanis(F14A) \\sim Ueq, Uanis(F13A) \\sim Ueq,
Uanis(F15A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25A) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(H39C)=1-FVAR(1)
 Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=
 Sof(H39D)=Sof(H39E)=Sof(H39F)=FVAR(1)
 Sof(F12A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(2)
 Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=FVAR(2)
 Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(3)
 Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(3)
 Fixed Sof: Sb2(0.5) F4(0.5) F5(0.5) F6(0.5) F7(0.5) F8(0.5) F9(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C24(H24C,H24D), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C37(H37A,H37B), C37A(H37C,H37D),
 C38(H38A,H38B), C38A(H38C,H38D), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C54(H54A,H54B),
 C55(H55A,H55B), C56(H56A,H56B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C20(H20), C21(H21), C31(H31), C32(H32), C34(H34), C35(H35), C45(H45), C46(H46),
  C48(H48), C49(H49), C59(H59), C60(H60), C62(H62), C63(H63)
6.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F), C29(H29A,H29B,H29C), C39(H39A,H39B,
 H39C), C39A(H39D,H39E,H39F), C43(H43A,H43B,H43C), C53(H53A,H53B,H53C),
 C57(H57A,H57B,H57C), C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.000000 1.000000 0.500000 0.03643(17) Uani 1 2 d S T P . .
Sb2 Sb 0.51096(9) 0.28082(9) 0.95839(7) 0.0523(3) Uani 0.5 1 d . . . A -1
Sb3 Sb 0.94072(4) 0.31415(4) 0.78461(3) 0.04522(16) Uani 1 1 d . U . . .
F1 F 0.0635(3) 0.8727(3) 0.5195(3) 0.0505(12) Uani 1 1 d . . . . .
F2 F -0.0403(4) 0.9856(4) 0.4191(3) 0.0576(13) Uani 1 1 d . . . . .
F3 F -0.1118(3) 0.9535(4) 0.5595(3) 0.0567(13) Uani 1 1 d . . . . .
F4 F 0.5669(12) 0.3778(14) 0.8968(9) 0.129(7) Uani 0.5 1 d . . . A -1
F5 F 0.4103(12) 0.3228(10) 0.9055(11) 0.118(7) Uani 0.5 1 d . . . A -1
F6 F 0.4639(16) 0.3643(12) 1.0118(9) 0.137(8) Uani 0.5 1 d . . . A -1
F7 F 0.4501(11) 0.1799(11) 1.0237(10) 0.108(5) Uani 0.5 1 d . . . A -1
F8 F 0.6144(11) 0.2429(9) 1.0086(9) 0.097(5) Uani 0.5 1 d . . . A -1
F9 F 0.5649(13) 0.2004(13) 0.9032(8) 0.127(7) Uani 0.5 1 d . . . A -1
F10 F 0.9485(4) 0.3769(4) 0.8515(3) 0.0585(13) Uani 1 1 d . U . . .
F11 F 0.9298(6) 0.2520(5) 0.7180(3) 0.0847(19) Uani 1 1 d . U . . .
F12 F 0.8677(8) 0.4255(7) 0.7348(6) 0.096(4) Uani 0.726(10) 1 d . U . B 1
F12A F 0.973(2) 0.4119(18) 0.7118(12) 0.087(6) Uani 0.274(10) 1 d . U . B 2
F13 F 0.8358(9) 0.2626(11) 0.8437(7) 0.118(4) Uani 0.726(10) 1 d . U . B 1
F13A F 0.8136(17) 0.351(2) 0.7844(14) 0.086(6) Uani 0.274(10) 1 d . U . B 2
F14 F 1.0244(11) 0.2084(7) 0.8295(6) 0.106(4) Uani 0.726(10) 1 d . U . B 1
F14A F 0.915(2) 0.2030(15) 0.8642(11) 0.071(6) Uani 0.274(10) 1 d . U . B 2
F15 F 1.0490(6) 0.3699(7) 0.7222(5) 0.072(2) Uani 0.726(10) 1 d . U . B 1
F15A F 1.0617(18) 0.260(3) 0.7894(19) 0.099(6) Uani 0.274(10) 1 d . U . B 2
N1 N 0.5420(4) 0.6377(4) 0.4808(3) 0.0272(11) Uani 1 1 d . . . . .
N2 N 0.4146(4) 0.6933(4) 0.5612(3) 0.0269(11) Uani 1 1 d . . . . .
N3 N 0.5590(4) 0.6019(4) 0.6053(3) 0.0291(12) Uani 1 1 d . . . . .
N4 N 0.1901(5) 0.9440(5) 0.2100(3) 0.0407(15) Uani 1 1 d . U . . .
N5 N 0.2296(5) 0.6496(6) 0.9660(4) 0.0529(19) Uani 1 1 d . . . . .
N6 N 1.0479(4) 0.3297(4) 0.4653(4) 0.0373(14) Uani 1 1 d . . . . .
C1 C 0.6211(5) 0.5721(4) 0.4724(3) 0.0274(13) Uani 1 1 d . . . . .
C2 C 0.6141(5) 0.5467(5) 0.4103(4) 0.0301(14) Uani 1 1 d . . . . .
H2 H 0.659576 0.503360 0.390107 0.036 Uiso 1 1 calc R . . . .
C3 C 0.5298(5) 0.5961(4) 0.3844(4) 0.0277(13) Uani 1 1 d . . . . .
H3 H 0.506528 0.592330 0.343432 0.033 Uiso 1 1 calc R . . . .
C4 C 0.4837(5) 0.6538(5) 0.4299(3) 0.0280(13) Uani 1 1 d . . . . .
C5 C 0.3888(5) 0.7112(5) 0.4393(4) 0.0299(14) Uani 1 1 d . . . . .
C6 C 0.3513(5) 0.7112(4) 0.5131(3) 0.0263(13) Uani 1 1 d . . . . .
C7 C 0.2571(5) 0.7113(5) 0.5556(3) 0.0294(14) Uani 1 1 d . . . . .
H7 H 0.197391 0.723106 0.537228 0.035 Uiso 1 1 calc R . . . .
C8 C 0.2674(5) 0.6915(5) 0.6278(4) 0.0291(13) Uani 1 1 d . . . . .
H8 H 0.216627 0.686258 0.667533 0.035 Uiso 1 1 calc R . . . .
C9 C 0.3682(5) 0.6803(5) 0.6313(4) 0.0308(14) Uani 1 1 d . . . . .
C10 C 0.4241(5) 0.6422(5) 0.6905(4) 0.0298(14) Uani 1 1 d . . . . .
C11 C 0.5220(5) 0.5939(5) 0.6752(4) 0.0304(14) Uani 1 1 d . . . . .
C12 C 0.5930(5) 0.5324(6) 0.7174(4) 0.0414(17) Uani 1 1 d . . . . .
H12 H 0.589754 0.515649 0.768614 0.050 Uiso 1 1 calc R . . . .
C13 C 0.6671(5) 0.5016(6) 0.6709(4) 0.0392(17) Uani 1 1 d . . . . .
H13 H 0.724366 0.459947 0.684295 0.047 Uiso 1 1 calc R . . . .
C14 C 0.6437(4) 0.5426(5) 0.5991(4) 0.0287(13) Uani 1 1 d . . . . .
C15 C 0.6831(5) 0.5311(5) 0.5286(4) 0.0295(14) Uani 1 1 d . . . . .
C16 C 0.3356(5) 0.7640(5) 0.3825(3) 0.0271(13) Uani 1 1 d . . . . .
C17 C 0.3660(5) 0.7618(5) 0.3092(4) 0.0362(15) Uani 1 1 d . . . . .
H17 H 0.423083 0.720634 0.299234 0.043 Uiso 1 1 calc R . . . .
C18 C 0.3173(5) 0.8153(6) 0.2538(4) 0.0401(17) Uani 1 1 d . . . . .
H18 H 0.338044 0.807916 0.206894 0.048 Uiso 1 1 calc R . . . .
C19 C 0.2340(5) 0.8837(5) 0.2653(4) 0.0351(15) Uani 1 1 d . . . . .
C20 C 0.2011(5) 0.8866(5) 0.3382(4) 0.0358(16) Uani 1 1 d . . . . .
H20 H 0.144342 0.928237 0.348097 0.043 Uiso 1 1 calc R . . . .
C21 C 0.2504(5) 0.8304(5) 0.3929(4) 0.0350(15) Uani 1 1 d . . . . .
H21 H 0.227713 0.835116 0.440394 0.042 Uiso 1 1 calc R . . . .
C22 C 0.2222(6) 0.9419(6) 0.1353(4) 0.0459(18) Uani 1 1 d . U . . .
H22A H 0.166022 0.963910 0.108252 0.055 Uiso 1 1 calc R . . . .
H22B H 0.246282 0.874432 0.135835 0.055 Uiso 1 1 calc R . . . .
C23 C 0.3006(8) 1.0043(8) 0.0962(6) 0.072(3) Uani 1 1 d . U . . .
H23A H 0.361184 0.974373 0.116972 0.086 Uiso 1 1 calc R . . . .
H23B H 0.282111 1.068299 0.104453 0.086 Uiso 1 1 calc R . . . .
C24 C 0.3192(11) 1.0184(11) 0.0155(7) 0.106(4) Uani 1 1 d D U . . .
H24A H 0.265201 1.059931 -0.009315 0.127 Uiso 0.690(19) 1 calc R . . C 1
H24B H 0.331896 0.956029 0.004547 0.127 Uiso 0.690(19) 1 calc R . . C 1
H24C H 0.387617 1.028623 -0.002873 0.127 Uiso 0.310(19) 1 calc R . . C 2
H24D H 0.277890 1.076970 -0.009272 0.127 Uiso 0.310(19) 1 calc R . . C 2
C25 C 0.4238(18) 1.076(2) -0.0067(13) 0.145(10) Uani 0.690(19) 1 d D U . C 1
H25A H 0.470239 1.039557 0.026548 0.217 Uiso 0.690(19) 1 calc GR . . C 1
H25B H 0.406325 1.141772 -0.002284 0.217 Uiso 0.690(19) 1 calc GR . . C 1
H25C H 0.452984 1.079973 -0.056614 0.217 Uiso 0.690(19) 1 calc GR . . C 1
C25A C 0.297(4) 0.925(4) -0.004(3) 0.114(14) Uani 0.310(19) 1 d D U . C 2
H25D H 0.285132 0.944713 -0.054813 0.172 Uiso 0.310(19) 1 calc GR . . C 2
H25E H 0.239300 0.899537 0.027801 0.172 Uiso 0.310(19) 1 calc GR . . C 2
H25F H 0.352375 0.874030 0.002674 0.172 Uiso 0.310(19) 1 calc GR . . C 2
C26 C 0.1087(6) 1.0190(6) 0.2197(4) 0.0475(19) Uani 1 1 d . U . . .
H26A H 0.114431 1.078148 0.177774 0.057 Uiso 1 1 calc R . . . .
H26B H 0.111349 1.035623 0.264049 0.057 Uiso 1 1 calc R . . . .
C27 C 0.0135(7) 0.9838(8) 0.2259(7) 0.079(3) Uani 1 1 d . U . . .
H27A H 0.006011 0.927730 0.270119 0.095 Uiso 1 1 calc R . . . .
H27B H 0.013785 0.961577 0.183557 0.095 Uiso 1 1 calc R . . . .
C28 C -0.0728(7) 1.0620(8) 0.2296(6) 0.076(3) Uani 1 1 d . U . . .
H28A H -0.059943 1.123618 0.191873 0.091 Uiso 1 1 calc R . . . .
H28B H -0.084636 1.072940 0.277703 0.091 Uiso 1 1 calc R . . . .
C29 C -0.1668(10) 1.0234(12) 0.2161(11) 0.144(7) Uani 1 1 d . U . . .
H29A H -0.147157 0.991621 0.178078 0.216 Uiso 1 1 calc GR . . . .
H29B H -0.216664 1.078331 0.200975 0.216 Uiso 1 1 calc GR . . . .
H29C H -0.192832 0.977249 0.261160 0.216 Uiso 1 1 calc GR . . . .
C30 C 0.3787(5) 0.6430(5) 0.7617(4) 0.0332(15) Uani 1 1 d . . . . .
C31 C 0.3020(5) 0.7172(5) 0.7699(4) 0.0372(16) Uani 1 1 d . . . . .
H31 H 0.283731 0.766416 0.727820 0.045 Uiso 1 1 calc R . . . .
C32 C 0.2539(5) 0.7198(6) 0.8364(4) 0.0412(18) Uani 1 1 d . . . . .
H32 H 0.203332 0.770836 0.839585 0.049 Uiso 1 1 calc R . . . .
C33 C 0.2780(5) 0.6477(7) 0.9008(4) 0.0437(19) Uani 1 1 d . . . . .
C34 C 0.3569(6) 0.5753(7) 0.8919(4) 0.058(3) Uani 1 1 d . . . . .
H34 H 0.376276 0.526381 0.933780 0.070 Uiso 1 1 calc R . . . .
C35 C 0.4049(6) 0.5739(7) 0.8260(4) 0.051(2) Uani 1 1 d . . . . .
H35 H 0.457858 0.524957 0.822930 0.061 Uiso 1 1 calc R . . . .
C36 C 0.1432(7) 0.7204(8) 0.9736(5) 0.060(2) Uani 1 1 d . . . D -1
C37 C 0.0575(12) 0.6929(12) 0.9652(8) 0.055(4) Uani 0.547(9) 1 d . . . D -1
H37A H 0.047548 0.629322 1.001214 0.067 Uiso 0.547(9) 1 calc R . . D -1
H37B H 0.064765 0.685364 0.916280 0.067 Uiso 0.547(9) 1 calc R . . D -1
C37A C 0.1485(14) 0.8218(14) 0.9685(10) 0.052(5) Uani 0.453(9) 1 d . . . D -1
H37C H 0.185030 0.852020 0.920566 0.062 Uiso 0.453(9) 1 calc R . . D -1
H37D H 0.186877 0.820726 1.005812 0.062 Uiso 0.453(9) 1 calc R . . D -1
C38 C -0.0356(13) 0.7683(12) 0.9751(9) 0.061(5) Uani 0.547(9) 1 d . . . D -1
H38A H -0.046270 0.772792 1.025110 0.073 Uiso 0.547(9) 1 calc R . . D -1
H38B H -0.024918 0.833043 0.941071 0.073 Uiso 0.547(9) 1 calc R . . D -1
C38A C 0.0511(15) 0.8888(14) 0.9775(10) 0.051(5) Uani 0.453(9) 1 d . . . D -1
H38C H 0.011903 0.889051 0.940947 0.062 Uiso 0.453(9) 1 calc R . . D -1
H38D H 0.015220 0.859921 1.025970 0.062 Uiso 0.453(9) 1 calc R . . D -1
C39 C -0.1263(12) 0.7369(16) 0.9603(9) 0.070(6) Uani 0.547(9) 1 d . . . D -1
H39A H -0.124016 0.750180 0.907955 0.104 Uiso 0.547(9) 1 calc GR . . D -1
H39B H -0.184762 0.773026 0.979099 0.104 Uiso 0.547(9) 1 calc GR . . D -1
H39C H -0.127459 0.667509 0.984579 0.104 Uiso 0.547(9) 1 calc GR . . D -1
C39A C 0.0586(19) 0.9898(18) 0.9704(14) 0.086(10) Uani 0.453(9) 1 d . . . D -1
H39D H 0.064079 1.027956 0.919053 0.128 Uiso 0.453(9) 1 calc GR . . D -1
H39E H 0.116019 0.992227 0.990293 0.128 Uiso 0.453(9) 1 calc GR . . D -1
H39F H 0.000672 1.016506 0.997145 0.128 Uiso 0.453(9) 1 calc GR . . D -1
C40 C 0.2588(8) 0.5835(8) 1.0349(5) 0.067(3) Uani 1 1 d . U . . .
H40A H 0.329858 0.565260 1.029670 0.080 Uiso 1 1 calc R . . . .
H40B H 0.239411 0.614841 1.073788 0.080 Uiso 1 1 calc R . . . .
C41 C 0.2115(15) 0.5010(14) 1.0520(11) 0.144(6) Uani 1 1 d . U . . .
H41A H 0.232628 0.467569 1.014409 0.172 Uiso 1 1 calc R . . . .
H41B H 0.140390 0.518803 1.056129 0.172 Uiso 1 1 calc R . . . .
C42 C 0.2452(16) 0.4285(15) 1.1343(11) 0.154(7) Uani 1 1 d . U . . .
H42A H 0.234980 0.468456 1.167514 0.185 Uiso 1 1 calc R . . . .
H42B H 0.201721 0.377877 1.155394 0.185 Uiso 1 1 calc R . . . .
C43 C 0.3563(18) 0.376(2) 1.1316(15) 0.231(12) Uani 1 1 d . U . . .
H43A H 0.373529 0.352025 1.089402 0.346 Uiso 1 1 calc GR . . . .
H43B H 0.362892 0.322029 1.176003 0.346 Uiso 1 1 calc GR . . . .
H43C H 0.399654 0.422847 1.127706 0.346 Uiso 1 1 calc GR . . . .
C44 C 0.7749(5) 0.4788(5) 0.5128(4) 0.0294(14) Uani 1 1 d . . . . .
C45 C 0.8266(5) 0.5012(5) 0.4423(4) 0.0330(15) Uani 1 1 d . . . . .
H45 H 0.797611 0.549831 0.404369 0.040 Uiso 1 1 calc R . . . .
C46 C 0.9167(5) 0.4560(5) 0.4262(4) 0.0342(15) Uani 1 1 d . . . . .
H46 H 0.950254 0.476588 0.378324 0.041 Uiso 1 1 calc R . . . .
C47 C 0.9622(5) 0.3779(5) 0.4800(4) 0.0321(15) Uani 1 1 d . . . . .
C48 C 0.9093(5) 0.3540(5) 0.5517(4) 0.0338(15) Uani 1 1 d . . . . .
H48 H 0.935741 0.302325 0.589181 0.041 Uiso 1 1 calc R . . . .
C49 C 0.8218(5) 0.4040(5) 0.5670(4) 0.0287(13) Uani 1 1 d . . . . .
H49 H 0.790608 0.388557 0.615833 0.034 Uiso 1 1 calc R . . . .
C50 C 1.1118(6) 0.3585(6) 0.3963(4) 0.047(2) Uani 1 1 d . . . . .
H50A H 1.179101 0.350823 0.406075 0.057 Uiso 1 1 calc R . . . .
H50B H 1.093000 0.427733 0.371221 0.057 Uiso 1 1 calc R . . . .
C51 C 1.1077(7) 0.2986(6) 0.3460(5) 0.058(2) Uani 1 1 d . . . . .
H51A H 1.160958 0.311956 0.304994 0.070 Uiso 1 1 calc R . . . .
H51B H 1.118557 0.229042 0.373361 0.070 Uiso 1 1 calc R . . . .
C52 C 1.0184(9) 0.3183(9) 0.3180(7) 0.084(4) Uani 1 1 d . . . . .
H52A H 1.009555 0.386734 0.287878 0.101 Uiso 1 1 calc R . . . .
H52B H 0.964718 0.308914 0.358904 0.101 Uiso 1 1 calc R . . . .
C53 C 1.0129(13) 0.2521(12) 0.2711(9) 0.127(6) Uani 1 1 d . . . . .
H53A H 0.960929 0.280869 0.241176 0.191 Uiso 1 1 calc GR . . . .
H53B H 0.999644 0.187961 0.303117 0.191 Uiso 1 1 calc GR . . . .
H53C H 1.074696 0.246242 0.239648 0.191 Uiso 1 1 calc GR . . . .
C54 C 1.0899(5) 0.2440(5) 0.5196(4) 0.0362(16) Uani 1 1 d . . . . .
H54A H 1.133605 0.200818 0.494543 0.043 Uiso 1 1 calc R . . . .
H54B H 1.037366 0.207821 0.551315 0.043 Uiso 1 1 calc R . . . .
C55 C 1.1458(5) 0.2735(6) 0.5655(5) 0.0425(18) Uani 1 1 d . . . . .
H55A H 1.102841 0.319436 0.588461 0.051 Uiso 1 1 calc R . . . .
H55B H 1.200220 0.306857 0.534023 0.051 Uiso 1 1 calc R . . . .
C56 C 1.1851(6) 0.1867(6) 0.6240(5) 0.0478(19) Uani 1 1 d . . . . .
H56A H 1.223498 0.138264 0.601387 0.057 Uiso 1 1 calc R . . . .
H56B H 1.130412 0.156632 0.657971 0.057 Uiso 1 1 calc R . . . .
C57 C 1.2502(7) 0.2163(8) 0.6672(5) 0.061(2) Uani 1 1 d . . . . .
H57A H 1.304295 0.246262 0.633591 0.092 Uiso 1 1 calc GR . . . .
H57B H 1.275502 0.158688 0.703820 0.092 Uiso 1 1 calc GR . . . .
H57C H 1.211663 0.262474 0.691066 0.092 Uiso 1 1 calc GR . . . .
C58 C 0.5701(5) 0.7809(5) 0.5231(4) 0.0309(14) Uani 1 1 d . . . . .
C59 C 0.5496(5) 0.8575(5) 0.4617(5) 0.0397(17) Uani 1 1 d . . . . .
H59 H 0.509112 0.850133 0.431129 0.048 Uiso 1 1 calc R . . . .
C60 C 0.5870(6) 0.9446(5) 0.4441(5) 0.0444(18) Uani 1 1 d . . . . .
H60 H 0.570835 0.995780 0.402426 0.053 Uiso 1 1 calc R . . . .
C61 C 0.6481(5) 0.9574(5) 0.4872(5) 0.0413(18) Uani 1 1 d . . . . .
C62 C 0.6694(5) 0.8820(6) 0.5483(5) 0.0421(18) Uani 1 1 d . . . . .
H62 H 0.710319 0.889619 0.578546 0.051 Uiso 1 1 calc R . . . .
C63 C 0.6310(5) 0.7943(5) 0.5661(4) 0.0389(17) Uani 1 1 d . . . . .
H63 H 0.646746 0.743361 0.608085 0.047 Uiso 1 1 calc R . . . .
C64 C 0.6910(6) 1.0511(6) 0.4668(6) 0.056(2) Uani 1 1 d . . . . .
H64A H 0.755477 1.044595 0.438821 0.083 Uiso 1 1 calc GR . . . .
H64B H 0.696260 1.065639 0.511019 0.083 Uiso 1 1 calc GR . . . .
H64C H 0.649126 1.103682 0.437522 0.083 Uiso 1 1 calc GR . . . .
B1 B 0.5240(5) 0.6823(6) 0.5414(4) 0.0301(16) 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
Sb1 F1 1.880(4) 2_576 ?
Sb1 F1 1.880(4) . ?
Sb1 F2 1.876(5) 2_576 ?
Sb1 F2 1.876(5) . ?
Sb1 F3 1.877(5) 2_576 ?
Sb1 F3 1.877(5) . ?
Sb2 F4 1.75(2) . ?
Sb2 F5 1.826(13) . ?
Sb2 F6 1.829(13) . ?
Sb2 F7 1.847(16) . ?
Sb2 F8 1.828(11) . ?
Sb2 F9 1.836(13) . ?
Sb3 F10 1.868(5) . ?
Sb3 F11 1.871(5) . ?
Sb3 F12 1.859(8) . ?
Sb3 F12A 1.73(2) . ?
Sb3 F13 1.823(10) . ?
Sb3 F13A 1.79(2) . ?
Sb3 F14 1.859(9) . ?
Sb3 F14A 1.90(2) . ?
Sb3 F15 1.905(8) . ?
Sb3 F15A 1.76(3) . ?
N1 C1 1.366(8) . ?
N1 C4 1.354(8) . ?
N1 B1 1.502(9) . ?
N2 C6 1.361(8) . ?
N2 C9 1.379(8) . ?
N2 B1 1.518(9) . ?
N3 C11 1.352(9) . ?
N3 C14 1.362(8) . ?
N3 B1 1.512(9) . ?
N4 C19 1.339(9) . ?
N4 C22 1.463(9) . ?
N4 C26 1.478(9) . ?
N5 C33 1.342(10) . ?
N5 C36 1.477(11) . ?
N5 C40 1.474(12) . ?
N6 C47 1.324(9) . ?
N6 C50 1.464(9) . ?
N6 C54 1.479(9) . ?
C1 C2 1.415(9) . ?
C1 C15 1.450(9) . ?
C2 C3 1.377(9) . ?
C3 C4 1.423(9) . ?
C4 C5 1.469(9) . ?
C5 C6 1.448(9) . ?
C5 C16 1.404(9) . ?
C6 C7 1.436(9) . ?
C7 C8 1.386(9) . ?
C8 C9 1.423(9) . ?
C9 C10 1.438(9) . ?
C10 C11 1.467(9) . ?
C10 C30 1.429(9) . ?
C11 C12 1.424(9) . ?
C12 C13 1.372(10) . ?
C13 C14 1.423(10) . ?
C14 C15 1.446(9) . ?
C15 C44 1.423(9) . ?
C16 C17 1.435(10) . ?
C16 C21 1.439(10) . ?
C17 C18 1.348(10) . ?
C18 C19 1.443(10) . ?
C19 C20 1.433(10) . ?
C20 C21 1.354(10) . ?
C22 C23 1.505(14) . ?
C23 C24 1.511(15) . ?
C24 C25 1.76(3) . ?
C24 C25A 1.65(5) . ?
C26 C27 1.504(13) . ?
C27 C28 1.531(12) . ?
C28 C29 1.640(17) . ?
C30 C31 1.423(9) . ?
C30 C35 1.408(11) . ?
C31 C32 1.366(10) . ?
C32 C33 1.417(11) . ?
C33 C34 1.428(11) . ?
C34 C35 1.351(11) . ?
C36 C37 1.40(2) . ?
C36 C37A 1.48(2) . ?
C37 C38 1.59(2) . ?
C37A C38A 1.56(2) . ?
C38 C39 1.55(3) . ?
C38A C39A 1.47(3) . ?
C40 C41 1.41(2) . ?
C41 C42 1.73(2) . ?
C42 C43 1.62(3) . ?
C44 C45 1.406(10) . ?
C44 C49 1.428(9) . ?
C45 C46 1.361(10) . ?
C46 C47 1.435(9) . ?
C47 C48 1.432(10) . ?
C48 C49 1.358(9) . ?
C50 C51 1.542(12) . ?
C51 C52 1.424(15) . ?
C52 C53 1.567(16) . ?
C54 C55 1.514(10) . ?
C55 C56 1.517(11) . ?
C56 C57 1.568(12) . ?
C58 C59 1.396(11) . ?
C58 C63 1.399(10) . ?
C58 B1 1.609(10) . ?
C59 C60 1.393(11) . ?
C60 C61 1.397(11) . ?
C61 C62 1.386(12) . ?
C61 C64 1.516(10) . ?
C62 C63 1.409(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Sb1 F1 180.0 . 2_576 ?
F2 Sb1 F1 91.0(2) . 2_576 ?
F2 Sb1 F1 91.0(2) 2_576 . ?
F2 Sb1 F1 89.0(2) 2_576 2_576 ?
F2 Sb1 F1 89.0(2) . . ?
F2 Sb1 F2 180.0 2_576 . ?
F2 Sb1 F3 89.2(2) . 2_576 ?
F2 Sb1 F3 89.2(2) 2_576 . ?
F2 Sb1 F3 90.8(3) 2_576 2_576 ?
F2 Sb1 F3 90.8(3) . . ?
F3 Sb1 F1 89.6(2) 2_576 2_576 ?
F3 Sb1 F1 90.4(2) 2_576 . ?
F3 Sb1 F1 89.6(2) . . ?
F3 Sb1 F1 90.4(2) . 2_576 ?
F3 Sb1 F3 180.0 2_576 . ?
F4 Sb2 F5 86.9(8) . . ?
F4 Sb2 F6 85.0(9) . . ?
F4 Sb2 F7 179.0(8) . . ?
F4 Sb2 F8 90.7(7) . . ?
F4 Sb2 F9 92.2(9) . . ?
F5 Sb2 F6 92.3(8) . . ?
F5 Sb2 F7 92.6(8) . . ?
F5 Sb2 F8 177.6(8) . . ?
F5 Sb2 F9 89.6(8) . . ?
F6 Sb2 F7 94.2(9) . . ?
F6 Sb2 F9 176.6(10) . . ?
F8 Sb2 F6 87.6(8) . . ?
F8 Sb2 F7 89.9(7) . . ?
F8 Sb2 F9 90.5(8) . . ?
F9 Sb2 F7 88.6(9) . . ?
F10 Sb3 F11 178.7(3) . . ?
F10 Sb3 F14A 88.1(7) . . ?
F10 Sb3 F15 91.1(3) . . ?
F11 Sb3 F14A 91.8(7) . . ?
F11 Sb3 F15 89.9(3) . . ?
F12 Sb3 F10 88.3(3) . . ?
F12 Sb3 F11 90.9(4) . . ?
F12 Sb3 F14 174.4(6) . . ?
F12 Sb3 F15 85.1(5) . . ?
F12A Sb3 F10 92.2(8) . . ?
F12A Sb3 F11 88.1(8) . . ?
F12A Sb3 F13A 94.3(15) . . ?
F12A Sb3 F14A 175.7(14) . . ?
F12A Sb3 F15A 93.0(16) . . ?
F13 Sb3 F10 88.8(4) . . ?
F13 Sb3 F11 90.2(4) . . ?
F13 Sb3 F12 94.0(6) . . ?
F13 Sb3 F14 91.6(7) . . ?
F13 Sb3 F15 179.0(6) . . ?
F13A Sb3 F10 93.7(9) . . ?
F13A Sb3 F11 85.0(9) . . ?
F13A Sb3 F14A 90.0(13) . . ?
F14 Sb3 F10 91.1(4) . . ?
F14 Sb3 F11 89.8(4) . . ?
F14 Sb3 F15 89.4(5) . . ?
F15A Sb3 F10 90.7(10) . . ?
F15A Sb3 F11 90.6(10) . . ?
F15A Sb3 F13A 171.4(15) . . ?
F15A Sb3 F14A 82.8(14) . . ?
C1 N1 B1 122.1(6) . . ?
C4 N1 C1 111.7(5) . . ?
C4 N1 B1 126.2(6) . . ?
C6 N2 C9 112.1(6) . . ?
C6 N2 B1 124.3(6) . . ?
C9 N2 B1 123.5(6) . . ?
C11 N3 C14 112.3(6) . . ?
C11 N3 B1 123.8(6) . . ?
C14 N3 B1 122.6(6) . . ?
C19 N4 C22 121.8(6) . . ?
C19 N4 C26 122.6(6) . . ?
C22 N4 C26 115.6(6) . . ?
C33 N5 C36 121.8(7) . . ?
C33 N5 C40 123.2(7) . . ?
C40 N5 C36 114.9(7) . . ?
C47 N6 C50 123.8(6) . . ?
C47 N6 C54 122.3(7) . . ?
C50 N6 C54 113.8(6) . . ?
N1 C1 C2 106.2(6) . . ?
N1 C1 C15 120.5(6) . . ?
C2 C1 C15 132.3(6) . . ?
C3 C2 C1 107.9(6) . . ?
C2 C3 C4 108.0(6) . . ?
N1 C4 C3 106.2(5) . . ?
N1 C4 C5 117.2(6) . . ?
C3 C4 C5 136.0(6) . . ?
C6 C5 C4 115.5(6) . . ?
C16 C5 C4 124.3(6) . . ?
C16 C5 C6 120.3(6) . . ?
N2 C6 C5 118.9(6) . . ?
N2 C6 C7 105.2(5) . . ?
C7 C6 C5 135.1(6) . . ?
C8 C7 C6 109.0(6) . . ?
C7 C8 C9 107.2(6) . . ?
N2 C9 C8 106.5(6) . . ?
N2 C9 C10 119.3(6) . . ?
C8 C9 C10 132.8(6) . . ?
C9 C10 C11 117.0(6) . . ?
C30 C10 C9 119.1(6) . . ?
C30 C10 C11 123.5(6) . . ?
N3 C11 C10 118.1(6) . . ?
N3 C11 C12 106.0(6) . . ?
C12 C11 C10 135.8(7) . . ?
C13 C12 C11 107.6(7) . . ?
C12 C13 C14 108.5(6) . . ?
N3 C14 C13 105.2(6) . . ?
N3 C14 C15 118.3(6) . . ?
C13 C14 C15 136.3(6) . . ?
C14 C15 C1 116.3(6) . . ?
C44 C15 C1 119.3(6) . . ?
C44 C15 C14 124.3(6) . . ?
C5 C16 C17 122.8(6) . . ?
C5 C16 C21 121.8(6) . . ?
C17 C16 C21 115.2(6) . . ?
C18 C17 C16 123.1(7) . . ?
C17 C18 C19 120.4(7) . . ?
N4 C19 C18 121.5(7) . . ?
N4 C19 C20 120.9(6) . . ?
C20 C19 C18 117.6(6) . . ?
C21 C20 C19 120.4(6) . . ?
C20 C21 C16 123.1(6) . . ?
N4 C22 C23 113.2(8) . . ?
C22 C23 C24 113.0(11) . . ?
C23 C24 C25 99.0(13) . . ?
C23 C24 C25A 112(2) . . ?
N4 C26 C27 110.6(7) . . ?
C26 C27 C28 112.5(10) . . ?
C27 C28 C29 107.0(11) . . ?
C31 C30 C10 119.4(6) . . ?
C35 C30 C10 124.0(6) . . ?
C35 C30 C31 116.5(6) . . ?
C32 C31 C30 122.0(7) . . ?
C31 C32 C33 121.1(7) . . ?
N5 C33 C32 121.0(7) . . ?
N5 C33 C34 122.7(8) . . ?
C32 C33 C34 116.2(7) . . ?
C35 C34 C33 122.2(8) . . ?
C34 C35 C30 121.8(7) . . ?
N5 C36 C37A 123.2(11) . . ?
C37 C36 N5 113.6(10) . . ?
C37 C36 C37A 120.8(12) . . ?
C36 C37 C38 113.4(14) . . ?
C36 C37A C38A 117.7(17) . . ?
C39 C38 C37 110.6(15) . . ?
C39A C38A C37A 117(2) . . ?
C41 C40 N5 106.8(11) . . ?
C40 C41 C42 104.5(14) . . ?
C43 C42 C41 115.7(18) . . ?
C15 C44 C49 122.8(6) . . ?
C45 C44 C15 121.2(6) . . ?
C45 C44 C49 116.0(6) . . ?
C46 C45 C44 122.6(7) . . ?
C45 C46 C47 121.5(7) . . ?
N6 C47 C46 122.9(7) . . ?
N6 C47 C48 121.0(6) . . ?
C48 C47 C46 116.1(6) . . ?
C49 C48 C47 121.1(6) . . ?
C48 C49 C44 122.6(6) . . ?
N6 C50 C51 112.5(7) . . ?
C52 C51 C50 113.5(8) . . ?
C51 C52 C53 112.9(10) . . ?
N6 C54 C55 110.9(6) . . ?
C54 C55 C56 111.5(7) . . ?
C55 C56 C57 111.4(7) . . ?
C59 C58 C63 117.3(7) . . ?
C59 C58 B1 119.7(6) . . ?
C63 C58 B1 123.0(6) . . ?
C60 C59 C58 121.7(7) . . ?
C59 C60 C61 120.7(7) . . ?
C60 C61 C64 120.6(8) . . ?
C62 C61 C60 118.5(7) . . ?
C62 C61 C64 120.9(7) . . ?
C61 C62 C63 120.6(7) . . ?
C58 C63 C62 121.2(7) . . ?
N1 B1 N2 104.0(6) . . ?
N1 B1 N3 104.5(5) . . ?
N1 B1 C58 115.0(6) . . ?
N2 B1 C58 113.9(6) . . ?
N3 B1 N2 103.7(6) . . ?
N3 B1 C58 114.4(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.5(7) . . . . ?
N1 C1 C15 C14 15.9(9) . . . . ?
N1 C1 C15 C44 -167.2(6) . . . . ?
N1 C4 C5 C6 -24.1(9) . . . . ?
N1 C4 C5 C16 155.6(6) . . . . ?
N2 C6 C7 C8 -1.2(7) . . . . ?
N2 C9 C10 C11 -16.9(10) . . . . ?
N2 C9 C10 C30 170.3(6) . . . . ?
N3 C11 C12 C13 -3.5(9) . . . . ?
N3 C14 C15 C1 -9.3(9) . . . . ?
N3 C14 C15 C44 174.0(6) . . . . ?
N4 C19 C20 C21 -175.0(8) . . . . ?
N4 C22 C23 C24 -168.2(9) . . . . ?
N4 C26 C27 C28 -175.2(8) . . . . ?
N5 C33 C34 C35 179.7(10) . . . . ?
N5 C36 C37 C38 178.8(10) . . . . ?
N5 C36 C37A C38A 179.9(11) . . . . ?
N5 C40 C41 C42 -178.1(11) . . . . ?
N6 C47 C48 C49 179.3(7) . . . . ?
N6 C50 C51 C52 69.6(11) . . . . ?
N6 C54 C55 C56 177.1(6) . . . . ?
C1 N1 C4 C3 -1.5(8) . . . . ?
C1 N1 C4 C5 170.7(6) . . . . ?
C1 N1 B1 N2 -144.7(6) . . . . ?
C1 N1 B1 N3 -36.3(8) . . . . ?
C1 N1 B1 C58 90.0(8) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
C1 C15 C44 C45 30.1(10) . . . . ?
C1 C15 C44 C49 -152.6(6) . . . . ?
C2 C1 C15 C14 -151.5(7) . . . . ?
C2 C1 C15 C44 25.4(11) . . . . ?
C2 C3 C4 N1 0.5(8) . . . . ?
C2 C3 C4 C5 -169.5(8) . . . . ?
C3 C4 C5 C6 145.1(8) . . . . ?
C3 C4 C5 C16 -35.3(13) . . . . ?
C4 N1 C1 C2 1.8(8) . . . . ?
C4 N1 C1 C15 -168.5(6) . . . . ?
C4 N1 B1 N2 33.4(9) . . . . ?
C4 N1 B1 N3 141.9(6) . . . . ?
C4 N1 B1 C58 -91.8(8) . . . . ?
C4 C5 C6 N2 24.7(9) . . . . ?
C4 C5 C6 C7 -143.3(7) . . . . ?
C4 C5 C16 C17 4.5(11) . . . . ?
C4 C5 C16 C21 -170.3(7) . . . . ?
C5 C6 C7 C8 167.9(7) . . . . ?
C5 C16 C17 C18 -177.2(7) . . . . ?
C5 C16 C21 C20 175.8(7) . . . . ?
C6 N2 C9 C8 -0.4(7) . . . . ?
C6 N2 C9 C10 167.8(6) . . . . ?
C6 N2 B1 N1 -32.4(8) . . . . ?
C6 N2 B1 N3 -141.4(6) . . . . ?
C6 N2 B1 C58 93.6(8) . . . . ?
C6 C5 C16 C17 -175.9(6) . . . . ?
C6 C5 C16 C21 9.3(10) . . . . ?
C6 C7 C8 C9 1.0(7) . . . . ?
C7 C8 C9 N2 -0.4(7) . . . . ?
C7 C8 C9 C10 -166.4(7) . . . . ?
C8 C9 C10 C11 147.7(7) . . . . ?
C8 C9 C10 C30 -25.1(11) . . . . ?
C9 N2 C6 C5 -170.3(6) . . . . ?
C9 N2 C6 C7 1.0(7) . . . . ?
C9 N2 B1 N1 143.6(6) . . . . ?
C9 N2 B1 N3 34.6(8) . . . . ?
C9 N2 B1 C58 -90.4(8) . . . . ?
C9 C10 C11 N3 10.5(10) . . . . ?
C9 C10 C11 C12 -165.7(8) . . . . ?
C9 C10 C30 C31 -30.5(11) . . . . ?
C9 C10 C30 C35 149.6(8) . . . . ?
C10 C11 C12 C13 173.0(8) . . . . ?
C10 C30 C31 C32 177.9(7) . . . . ?
C10 C30 C35 C34 -177.0(9) . . . . ?
C11 N3 C14 C13 -6.6(8) . . . . ?
C11 N3 C14 C15 169.7(6) . . . . ?
C11 N3 B1 N1 -150.7(6) . . . . ?
C11 N3 B1 N2 -42.0(8) . . . . ?
C11 N3 B1 C58 82.6(8) . . . . ?
C11 C10 C30 C31 157.2(7) . . . . ?
C11 C10 C30 C35 -22.7(12) . . . . ?
C11 C12 C13 C14 -0.4(10) . . . . ?
C12 C13 C14 N3 4.1(9) . . . . ?
C12 C13 C14 C15 -171.2(8) . . . . ?
C13 C14 C15 C1 165.5(8) . . . . ?
C13 C14 C15 C44 -11.2(13) . . . . ?
C14 N3 C11 C10 -170.8(6) . . . . ?
C14 N3 C11 C12 6.4(8) . . . . ?
C14 N3 B1 N1 43.8(8) . . . . ?
C14 N3 B1 N2 152.4(6) . . . . ?
C14 N3 B1 C58 -82.9(8) . . . . ?
C14 C15 C44 C45 -153.4(7) . . . . ?
C14 C15 C44 C49 24.0(11) . . . . ?
C15 C1 C2 C3 167.2(7) . . . . ?
C15 C44 C45 C46 176.5(7) . . . . ?
C15 C44 C49 C48 179.7(7) . . . . ?
C16 C5 C6 N2 -155.0(6) . . . . ?
C16 C5 C6 C7 37.0(11) . . . . ?
C16 C17 C18 C19 4.3(13) . . . . ?
C17 C16 C21 C20 0.7(11) . . . . ?
C17 C18 C19 N4 173.6(8) . . . . ?
C17 C18 C19 C20 -4.8(12) . . . . ?
C18 C19 C20 C21 3.4(12) . . . . ?
C19 N4 C22 C23 -87.5(10) . . . . ?
C19 N4 C26 C27 -96.9(10) . . . . ?
C19 C20 C21 C16 -1.5(12) . . . . ?
C21 C16 C17 C18 -2.1(11) . . . . ?
C22 N4 C19 C18 2.0(13) . . . . ?
C22 N4 C19 C20 -179.7(7) . . . . ?
C22 N4 C26 C27 85.2(10) . . . . ?
C22 C23 C24 C25 -171.4(12) . . . . ?
C22 C23 C24 C25A -30(2) . . . . ?
C26 N4 C19 C18 -175.9(8) . . . . ?
C26 N4 C19 C20 2.5(12) . . . . ?
C26 N4 C22 C23 90.5(9) . . . . ?
C26 C27 C28 C29 166.4(11) . . . . ?
C30 C10 C11 N3 -177.1(7) . . . . ?
C30 C10 C11 C12 6.8(14) . . . . ?
C30 C31 C32 C33 -0.4(13) . . . . ?
C31 C30 C35 C34 3.0(14) . . . . ?
C31 C32 C33 N5 -178.9(8) . . . . ?
C31 C32 C33 C34 2.1(13) . . . . ?
C32 C33 C34 C35 -1.3(15) . . . . ?
C33 N5 C36 C37 82.6(13) . . . . ?
C33 N5 C36 C37A -80.0(14) . . . . ?
C33 N5 C40 C41 -89.8(14) . . . . ?
C33 C34 C35 C30 -1.3(17) . . . . ?
C35 C30 C31 C32 -2.2(12) . . . . ?
C36 N5 C33 C32 6.2(14) . . . . ?
C36 N5 C33 C34 -174.9(9) . . . . ?
C36 N5 C40 C41 91.3(13) . . . . ?
C36 C37 C38 C39 176.4(13) . . . . ?
C36 C37A C38A C39A -178.6(16) . . . . ?
C37 C36 C37A C38A 18(2) . . . . ?
C37A C36 C37 C38 -18.1(19) . . . . ?
C40 N5 C33 C32 -172.6(9) . . . . ?
C40 N5 C33 C34 6.3(15) . . . . ?
C40 N5 C36 C37 -98.5(12) . . . . ?
C40 N5 C36 C37A 98.9(13) . . . . ?
C40 C41 C42 C43 -73(2) . . . . ?
C44 C45 C46 C47 3.9(11) . . . . ?
C45 C44 C49 C48 -2.8(10) . . . . ?
C45 C46 C47 N6 177.0(7) . . . . ?
C45 C46 C47 C48 -2.9(11) . . . . ?
C46 C47 C48 C49 -0.8(10) . . . . ?
C47 N6 C50 C51 -101.3(9) . . . . ?
C47 N6 C54 C55 -87.2(9) . . . . ?
C47 C48 C49 C44 3.7(11) . . . . ?
C49 C44 C45 C46 -1.0(10) . . . . ?
C50 N6 C47 C46 9.0(12) . . . . ?
C50 N6 C47 C48 -171.1(7) . . . . ?
C50 N6 C54 C55 89.6(8) . . . . ?
C50 C51 C52 C53 -176.3(10) . . . . ?
C54 N6 C47 C46 -174.5(7) . . . . ?
C54 N6 C47 C48 5.4(11) . . . . ?
C54 N6 C50 C51 81.9(8) . . . . ?
C54 C55 C56 C57 175.2(7) . . . . ?
C58 C59 C60 C61 1.1(11) . . . . ?
C59 C58 C63 C62 0.5(10) . . . . ?
C59 C58 B1 N1 53.6(8) . . . . ?
C59 C58 B1 N2 -66.3(8) . . . . ?
C59 C58 B1 N3 174.7(6) . . . . ?
C59 C60 C61 C62 -0.9(11) . . . . ?
C59 C60 C61 C64 178.2(7) . . . . ?
C60 C61 C62 C63 0.6(11) . . . . ?
C61 C62 C63 C58 -0.4(11) . . . . ?
C63 C58 C59 C60 -0.8(10) . . . . ?
C63 C58 B1 N1 -126.3(7) . . . . ?
C63 C58 B1 N2 113.8(7) . . . . ?
C63 C58 B1 N3 -5.3(9) . . . . ?
C64 C61 C62 C63 -178.6(7) . . . . ?
B1 N1 C1 C2 -179.8(6) . . . . ?
B1 N1 C1 C15 9.9(10) . . . . ?
B1 N1 C4 C3 -179.8(6) . . . . ?
B1 N1 C4 C5 -7.6(10) . . . . ?
B1 N2 C6 C5 6.1(9) . . . . ?
B1 N2 C6 C7 177.4(6) . . . . ?
B1 N2 C9 C8 -176.8(6) . . . . ?
B1 N2 C9 C10 -8.6(10) . . . . ?
B1 N3 C11 C10 22.3(10) . . . . ?
B1 N3 C11 C12 -160.5(6) . . . . ?
B1 N3 C14 C13 160.5(6) . . . . ?
B1 N3 C14 C15 -23.2(10) . . . . ?
B1 C58 C59 C60 179.3(7) . . . . ?
B1 C58 C63 C62 -179.6(6) . . . . ?

_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 0.000 0.500 0.000 827 136 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.821
_oxdiff_exptl_absorpt_empirical_full_min 0.679
####################################################################### 
# 
# 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_exp_3450
_database_code_depnum_ccdc_archive 'CCDC 2381949'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2023-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'F6 Sb, C H2 Cl2, C57 H72 B N6'
_chemical_formula_sum            'C58 H74 B Cl2 F6 N6 Sb'
_chemical_formula_weight         1172.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H40 N6 B Sb2 F12'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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                   12.12180(10)
_cell_length_b                   13.8905(2)
_cell_length_c                   32.6445(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.8130(10)
_cell_angle_gamma                90
_cell_volume                     5445.59(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14539
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.6140
_cell_measurement_theta_min      2.7220
_shelx_estimated_absorpt_T_max   0.669
_shelx_estimated_absorpt_T_min   0.291
_exptl_absorpt_coefficient_mu    5.458
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2432
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            32778
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         2.733
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  35.00   1.00    1.00    --   34.48 -57.00 -60.00   54
  2  ω     45.00  88.00   1.00    1.00    --   34.48-125.00 -60.00   43
  3  ω     42.00 115.00   1.00    4.00    --  105.88-111.00-150.00   73
  4  ω     46.00 123.00   1.00    4.00    --  105.88 -45.00 -90.00   77
  5  ω     59.00 109.00   1.00    4.00    --  105.88 -94.00  30.00   50
  6  ω     68.00 106.00   1.00    4.00    --  105.88 -94.00  90.00   38
  7  ω     37.00 121.00   1.00    4.00    --  105.88 -45.00   0.00   84
  8  ω     68.00  95.00   1.00    1.00    --   34.48  57.00   0.00   27
  9  ω     32.00 102.00   1.00    1.00    --   34.48  77.00-120.00   70
 10  ω     82.00 108.00   1.00    4.00    --  105.88  77.00 -30.00   26
 11  ω    117.00 173.00   1.00    4.00    --  105.88  61.00 -60.00   56
 12  ω    141.00 172.00   1.00    4.00    --  105.88  77.00 -30.00   31
 13  ω    120.00 168.00   1.00    4.00    --  105.88 111.00 -90.00   48
 14  ω    100.00 137.00   1.00    4.00    --  105.88 111.00-120.00   37
 15  ω     41.00 157.00   1.00    4.00    --  105.88   0.00  90.00  116
 16  ω     45.00 105.00   1.00    4.00    --  105.88 -94.00 -60.00   60
 17  ω     38.00  97.00   1.00    4.00    --  105.88 -77.00-150.00   59
 18  ω     36.00 124.00   1.00    4.00    --  105.88 -30.00-180.00   88
 19  ω     18.00  98.00   1.00    1.00    --   34.48  57.00-150.00   80
 20  ω      9.00  99.00   1.00    1.00    --   34.48  77.00  30.00   90
 21  ω     19.00  73.00   1.00    1.00    --   34.48 -99.00  90.00   54
 22  ω    -33.00  47.00   1.00    1.00    --   34.48 -38.00  90.00   80
 23  ω    -89.00 -64.00   1.00    1.00    --  -34.48-151.00 -35.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0198463000
_diffrn_orient_matrix_UB_12      0.0287979000
_diffrn_orient_matrix_UB_13      -0.0459826000
_diffrn_orient_matrix_UB_21      0.0436112000
_diffrn_orient_matrix_UB_22      0.1020436000
_diffrn_orient_matrix_UB_23      0.0114232000
_diffrn_orient_matrix_UB_31      0.1189906000
_diffrn_orient_matrix_UB_32      -0.0325816000
_diffrn_orient_matrix_UB_33      -0.0048744000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8851
_reflns_number_total             9614
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.876
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         9614
_refine_ls_number_restraints     465
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.080
_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)+(0.0767P)²+12.3140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1597
_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. Rigid bond restraints
 N5, N5A, C34, C34A, C35, C35A, C36, C36A, C37, C37A, C38, C38A, C39, C39A,
 C40, C40A, C41, C41A, C42, C42A, C43, C43A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N6, N6A, C48, C48A, C49, C49A, C50, C50A, C51, C51A, C52, C52A, C53, C53A,
 C54, C54A, C55, C55A, C56, C56A, C57, C57A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Sb1, F1, F2, F3, F3A, F4, F4A, F5, F5A, F6, F6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C40A)
\\sim Ueq, Uanis(N5A) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C37A) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C36A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C34A) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(N6) \\sim Ueq,
Uanis(C56) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C48A) \\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(C50A) \\sim Ueq,
Uanis(C51A) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(N6A)
\\sim Ueq, Uanis(C56A) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C54A) \\sim Ueq,
Uanis(C55A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Sb1) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F3A) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5)
\\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F6A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=1-FVAR(1)
 Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
 Sof(N5A)=Sof(C34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40C)=Sof(H40D)=
 Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42A)=Sof(H42C)=Sof(H42D)=
 Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(2)
 Sof(N5)=Sof(C34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(C38)=
 Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=
 Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=
 Sof(H43C)=FVAR(2)
 Sof(N6A)=Sof(C52A)=Sof(H52A)=Sof(C51A)=Sof(C50A)=Sof(H50A)=Sof(C49A)=
 Sof(H49A)=Sof(C48A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54C)=Sof(H54D)=
 Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C56A)=Sof(H56C)=Sof(H56D)=
 Sof(C57A)=Sof(H57D)=Sof(H57E)=Sof(H57F)=1-FVAR(3)
 Sof(N6)=Sof(C52)=Sof(H52)=Sof(C51)=Sof(C50)=Sof(H50)=Sof(C49)=Sof(H49)=
 Sof(C48)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=
 Sof(H55B)=Sof(H55C)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(H57A)=Sof(H57B)=
 Sof(H57C)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C18(H18A,H18B), C26(H26A,H26B), C28(H28A,H28B), C30(H30A,
 H30B), C32(H32A,H32B), C40(H40A,H40B), C40A(H40C,H40D), C42(H42A,H42B),
 C42A(H42C,H42D), C44(H44A,H44B), C46(H46A,H46B), C54(H54A,H54B), C54A(H54C,
 H54D), C56(H56A,H56B), C56A(H56C,H56D), C58(H58A,H58B)
5.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C24(H24), C25(H25), C35(H35), C35A(H35A), C36(H36),
 C36A(H36A), C38(H38), C38A(H38A), C39(H39), C39A(H39A), C52(H52), C50(H50),
 C49(H49), C53(H53), C52A(H52A), C50A(H50A), C49A(H49A), C53A(H53A)
5.c Fitted hexagon refined as free rotating group:
 C52(C51,C50,C49,C48,C53), C52A(C51A,C50A,C49A,C48A,C53A)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C),
 C41A(H41D,H41E,H41F), C43(H43A,H43B,H43C), C43A(H43D,H43E,H43F), C45(H45A,H45B,
 H45C), C47(H47A,H47B,H47C), C55(H55A,H55B,H55C), C55A(H55D,H55E,H55F),
 C57(H57A,H57B,H57C), C57A(H57D,H57E,H57F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 1.30397(3) 0.81066(2) 0.68435(2) 0.04729(13) Uani 1 1 d . U . . .
Cl1 Cl 0.64946(14) 0.76269(15) 0.27970(6) 0.0818(5) Uani 1 1 d . . . . .
Cl2 Cl 0.5317(2) 0.85085(15) 0.34053(6) 0.0983(7) Uani 1 1 d . . . . .
F1 F 1.2336(4) 0.8211(3) 0.62915(12) 0.0910(12) Uani 1 1 d . U . . .
F2 F 1.3723(4) 0.7949(4) 0.73820(14) 0.1052(15) Uani 1 1 d . U . . .
F3 F 1.1859(9) 0.7220(10) 0.6881(4) 0.097(4) Uani 0.435(12) 1 d . U P A 2
F3A F 1.1737(6) 0.7879(10) 0.7045(3) 0.103(3) Uani 0.565(12) 1 d . U P A 1
F4 F 1.3835(13) 0.7064(13) 0.6671(6) 0.126(5) Uani 0.435(12) 1 d . U P A 2
F4A F 1.3234(12) 0.6804(5) 0.6781(3) 0.105(3) Uani 0.565(12) 1 d . U P A 1
F5 F 1.4057(12) 0.8949(11) 0.6745(5) 0.112(4) Uani 0.435(12) 1 d . U P A 2
F5A F 1.4402(8) 0.8387(9) 0.6654(3) 0.106(3) Uani 0.565(12) 1 d . U P A 1
F6 F 1.2149(12) 0.9101(10) 0.6952(4) 0.103(4) Uani 0.435(12) 1 d . U P A 2
F6A F 1.2946(10) 0.9441(5) 0.6921(2) 0.089(3) Uani 0.565(12) 1 d . U P A 1
N1 N 0.7202(2) 0.5554(2) 0.57791(9) 0.0243(6) Uani 1 1 d . . . . .
N2 N 0.7578(2) 0.5193(2) 0.51004(9) 0.0230(6) Uani 1 1 d . . . . .
N3 N 0.8280(3) 0.6631(2) 0.54313(10) 0.0249(6) Uani 1 1 d . . . . .
N4 N 0.4313(3) 0.0506(3) 0.56202(12) 0.0391(8) Uani 1 1 d . . . . .
N5 N 1.0355(7) 0.7871(9) 0.3355(3) 0.047(2) Uani 0.526(14) 1 d . U P B 1
N5A N 1.0314(7) 0.7406(7) 0.3255(3) 0.030(2) Uani 0.474(14) 1 d . U P B 2
N6 N 0.8214(8) 0.9809(6) 0.7400(2) 0.051(2) Uani 0.604(12) 1 d . U P C 1
N6A N 0.7764(14) 0.9625(11) 0.7460(4) 0.060(3) Uani 0.396(12) 1 d . U P C 2
C1 C 0.7302(3) 0.6123(3) 0.61258(11) 0.0245(7) Uani 1 1 d . . . . .
C2 C 0.6728(3) 0.5574(3) 0.64107(11) 0.0260(7) Uani 1 1 d . . . . .
C3 C 0.6318(3) 0.4724(3) 0.62147(11) 0.0256(7) Uani 1 1 d . . . . .
C4 C 0.6619(3) 0.4715(3) 0.58022(11) 0.0234(7) Uani 1 1 d . . . . .
C5 C 0.6496(3) 0.4094(3) 0.54478(11) 0.0235(7) Uani 1 1 d . . . . .
C6 C 0.6987(3) 0.4342(3) 0.50884(11) 0.0240(7) Uani 1 1 d . . . . .
C7 C 0.7084(3) 0.3961(2) 0.46845(11) 0.0228(7) Uani 1 1 d . . . . .
C8 C 0.7715(3) 0.4601(3) 0.44785(11) 0.0242(7) Uani 1 1 d . . . . .
C9 C 0.8035(3) 0.5402(3) 0.47474(11) 0.0236(7) Uani 1 1 d . . . . .
C10 C 0.8642(3) 0.6287(3) 0.47418(11) 0.0236(7) Uani 1 1 d . . . . .
C11 C 0.8753(3) 0.6917(3) 0.50910(12) 0.0249(7) Uani 1 1 d . . . . .
C12 C 0.9218(3) 0.7848(3) 0.52084(12) 0.0252(7) Uani 1 1 d . . . . .
C13 C 0.9016(3) 0.8057(3) 0.56097(12) 0.0268(8) Uani 1 1 d . . . . .
C14 C 0.8396(3) 0.7272(3) 0.57590(11) 0.0242(7) Uani 1 1 d . . . . .
C15 C 0.7897(3) 0.7011(3) 0.61160(12) 0.0254(7) Uani 1 1 d . . . . .
C16 C 0.6616(4) 0.5841(3) 0.68488(12) 0.0367(9) Uani 1 1 d . . . . .
H16A H 0.597265 0.549553 0.693594 0.044 Uiso 1 1 calc R . . . .
H16B H 0.647110 0.654061 0.686447 0.044 Uiso 1 1 calc R . . . .
C17 C 0.7661(5) 0.5591(4) 0.71409(15) 0.0558(13) Uani 1 1 d . . . . .
H17A H 0.828508 0.597873 0.707154 0.084 Uiso 1 1 calc GR . . . .
H17B H 0.783167 0.490612 0.711347 0.084 Uiso 1 1 calc GR . . . .
H17C H 0.754052 0.572610 0.742606 0.084 Uiso 1 1 calc GR . . . .
C18 C 0.5631(3) 0.3985(3) 0.64002(12) 0.0311(8) Uani 1 1 d . . . . .
H18A H 0.587968 0.394334 0.670130 0.037 Uiso 1 1 calc R . . . .
H18B H 0.574866 0.334792 0.627743 0.037 Uiso 1 1 calc R . . . .
C19 C 0.4393(3) 0.4233(3) 0.63263(14) 0.0382(10) Uani 1 1 d . . . . .
H19A H 0.414146 0.426372 0.602836 0.057 Uiso 1 1 calc GR . . . .
H19B H 0.427209 0.485768 0.645225 0.057 Uiso 1 1 calc GR . . . .
H19C H 0.397104 0.373584 0.645097 0.057 Uiso 1 1 calc GR . . . .
C20 C 0.5901(3) 0.3160(3) 0.54674(11) 0.0247(7) Uani 1 1 d . . . . .
C21 C 0.4748(3) 0.3078(3) 0.53909(12) 0.0289(8) Uani 1 1 d . . . . .
H21 H 0.431599 0.363115 0.530525 0.035 Uiso 1 1 calc R . . . .
C22 C 0.4215(3) 0.2209(3) 0.54367(13) 0.0323(9) Uani 1 1 d . . . . .
H22 H 0.342610 0.217796 0.537947 0.039 Uiso 1 1 calc R . . . .
C23 C 0.4821(3) 0.1371(3) 0.55667(12) 0.0311(8) Uani 1 1 d . . . . .
C24 C 0.5989(3) 0.1464(3) 0.56398(12) 0.0293(8) Uani 1 1 d . . . . .
H24 H 0.643077 0.091692 0.572688 0.035 Uiso 1 1 calc R . . . .
C25 C 0.6502(3) 0.2329(3) 0.55876(12) 0.0279(8) Uani 1 1 d . . . . .
H25 H 0.729222 0.236119 0.563508 0.033 Uiso 1 1 calc R . . . .
C26 C 0.3128(4) 0.0341(4) 0.54872(17) 0.0510(13) Uani 1 1 d . . . . .
H26A H 0.302760 -0.031287 0.536759 0.061 Uiso 1 1 calc R . . . .
H26B H 0.286149 0.080869 0.526696 0.061 Uiso 1 1 calc R . . . .
C27 C 0.2438(4) 0.0435(4) 0.5828(2) 0.0637(16) Uani 1 1 d . . . . .
H27A H 0.165591 0.031205 0.572061 0.096 Uiso 1 1 calc GR . . . .
H27B H 0.251341 0.108820 0.594205 0.096 Uiso 1 1 calc GR . . . .
H27C H 0.268920 -0.003199 0.604553 0.096 Uiso 1 1 calc GR . . . .
C28 C 0.4962(4) -0.0325(3) 0.57914(14) 0.0404(10) Uani 1 1 d . . . . .
H28A H 0.447387 -0.075972 0.592624 0.048 Uiso 1 1 calc R . . . .
H28B H 0.556431 -0.009986 0.600558 0.048 Uiso 1 1 calc R . . . .
C29 C 0.5469(4) -0.0879(3) 0.54643(15) 0.0444(11) Uani 1 1 d . . . . .
H29A H 0.487630 -0.118629 0.527478 0.067 Uiso 1 1 calc GR . . . .
H29B H 0.597280 -0.137419 0.559699 0.067 Uiso 1 1 calc GR . . . .
H29C H 0.588759 -0.043703 0.530927 0.067 Uiso 1 1 calc GR . . . .
C30 C 0.6547(3) 0.3057(3) 0.44990(12) 0.0286(8) Uani 1 1 d . . . . .
H30A H 0.649223 0.258066 0.472094 0.034 Uiso 1 1 calc R . . . .
H30B H 0.701752 0.277642 0.430415 0.034 Uiso 1 1 calc R . . . .
C31 C 0.5385(4) 0.3260(3) 0.42702(15) 0.0390(10) Uani 1 1 d . . . . .
H31A H 0.543629 0.374245 0.405445 0.059 Uiso 1 1 calc GR . . . .
H31B H 0.490653 0.350441 0.446598 0.059 Uiso 1 1 calc GR . . . .
H31C H 0.506721 0.266481 0.414364 0.059 Uiso 1 1 calc GR . . . .
C32 C 0.8026(3) 0.4451(3) 0.40533(11) 0.0288(8) Uani 1 1 d . . . . .
H32A H 0.805270 0.508198 0.391423 0.035 Uiso 1 1 calc R . . . .
H32B H 0.744631 0.405588 0.388911 0.035 Uiso 1 1 calc R . . . .
C33 C 0.9151(4) 0.3953(4) 0.40644(14) 0.0414(10) Uani 1 1 d . . . . .
H33A H 0.931853 0.386463 0.378139 0.062 Uiso 1 1 calc GR . . . .
H33B H 0.912605 0.332333 0.419860 0.062 Uiso 1 1 calc GR . . . .
H33C H 0.973142 0.434948 0.422020 0.062 Uiso 1 1 calc GR . . . .
C34 C 0.905(2) 0.663(2) 0.4365(10) 0.024(4) Uani 0.526(14) 1 d . U P B 1
C34A C 0.916(2) 0.653(2) 0.4355(10) 0.022(4) Uani 0.474(14) 1 d . U P B 2
C35 C 1.0184(19) 0.6515(14) 0.4331(6) 0.025(3) Uani 0.526(14) 1 d . U P B 1
H35 H 1.066161 0.618967 0.454119 0.030 Uiso 0.526(14) 1 calc R . P B 1
C35A C 1.022(2) 0.6363(15) 0.4283(7) 0.024(3) Uani 0.474(14) 1 d . U P B 2
H35A H 1.070850 0.603611 0.449030 0.028 Uiso 0.474(14) 1 calc R . P B 2
C36 C 1.0607(12) 0.6889(9) 0.3985(4) 0.028(3) Uani 0.526(14) 1 d . U P B 1
H36 H 1.136332 0.677075 0.395439 0.033 Uiso 0.526(14) 1 calc R . P B 1
C36A C 1.0632(14) 0.6640(10) 0.3927(5) 0.027(3) Uani 0.474(14) 1 d . U P B 2
H36A H 1.138645 0.651416 0.389638 0.032 Uiso 0.474(14) 1 calc R . P B 2
C37 C 0.9934(10) 0.7442(9) 0.3675(4) 0.035(2) Uani 0.526(14) 1 d . U P B 1
C37A C 0.9941(10) 0.7101(9) 0.3616(4) 0.027(2) Uani 0.474(14) 1 d . U P B 2
C38 C 0.8805(11) 0.7528(9) 0.3722(4) 0.032(2) Uani 0.526(14) 1 d . U P B 1
H38 H 0.831131 0.785435 0.351729 0.038 Uiso 0.526(14) 1 calc R . P B 1
C38A C 0.8815(11) 0.7209(10) 0.3667(4) 0.029(3) Uani 0.474(14) 1 d . U P B 2
H38A H 0.831589 0.748955 0.345046 0.034 Uiso 0.474(14) 1 calc R . P B 2
C39 C 0.8398(15) 0.7137(10) 0.4068(5) 0.025(3) Uani 0.526(14) 1 d . U P B 1
H39 H 0.763609 0.723141 0.409550 0.030 Uiso 0.526(14) 1 calc R . P B 1
C39A C 0.8422(17) 0.6926(12) 0.4015(6) 0.027(3) Uani 0.474(14) 1 d . U P B 2
H39A H 0.765095 0.698885 0.403546 0.032 Uiso 0.474(14) 1 calc R . P B 2
C40 C 1.1435(10) 0.7250(8) 0.3179(3) 0.042(2) Uani 0.526(14) 1 d . U P B 1
H40A H 1.161755 0.663838 0.332845 0.051 Uiso 0.526(14) 1 calc R . P B 1
H40B H 1.131453 0.713883 0.287652 0.051 Uiso 0.526(14) 1 calc R . P B 1
C40A C 1.1550(11) 0.7976(9) 0.3337(4) 0.051(3) Uani 0.474(14) 1 d . U P B 2
H40C H 1.154869 0.862835 0.321506 0.061 Uiso 0.474(14) 1 calc R . P B 2
H40D H 1.190450 0.797440 0.362913 0.061 Uiso 0.474(14) 1 calc R . P B 2
C41 C 1.2258(10) 0.8039(9) 0.3307(4) 0.063(3) Uani 0.526(14) 1 d . U P B 1
H41A H 1.295426 0.790597 0.319613 0.094 Uiso 0.526(14) 1 calc GR . P B 1
H41B H 1.240312 0.806913 0.360921 0.094 Uiso 0.526(14) 1 calc GR . P B 1
H41C H 1.195240 0.865541 0.319839 0.094 Uiso 0.526(14) 1 calc GR . P B 1
C41A C 1.1941(13) 0.7219(11) 0.3083(5) 0.065(4) Uani 0.474(14) 1 d . U P B 2
H41D H 1.157102 0.728180 0.279838 0.097 Uiso 0.474(14) 1 calc GR . P B 2
H41E H 1.176685 0.658855 0.319313 0.097 Uiso 0.474(14) 1 calc GR . P B 2
H41F H 1.274825 0.727737 0.308751 0.097 Uiso 0.474(14) 1 calc GR . P B 2
C42 C 0.9646(11) 0.8454(12) 0.3049(4) 0.045(3) Uani 0.526(14) 1 d . U P B 1
H42A H 0.891863 0.812942 0.297752 0.054 Uiso 0.526(14) 1 calc R . P B 1
H42B H 1.000038 0.850185 0.279346 0.054 Uiso 0.526(14) 1 calc R . P B 1
C42A C 0.9662(12) 0.8105(10) 0.2987(4) 0.038(3) Uani 0.474(14) 1 d . U P B 2
H42C H 0.889808 0.785153 0.291277 0.045 Uiso 0.474(14) 1 calc R . P B 2
H42D H 0.999768 0.817264 0.272862 0.045 Uiso 0.474(14) 1 calc R . P B 2
C43 C 0.9457(15) 0.9460(12) 0.3208(5) 0.058(4) Uani 0.526(14) 1 d . U P B 1
H43A H 0.900130 0.983010 0.299159 0.088 Uiso 0.526(14) 1 calc GR . P B 1
H43B H 1.017638 0.978227 0.328121 0.088 Uiso 0.526(14) 1 calc GR . P B 1
H43C H 0.907262 0.941780 0.345220 0.088 Uiso 0.526(14) 1 calc GR . P B 1
C43A C 0.9596(13) 0.9083(13) 0.3180(5) 0.044(3) Uani 0.474(14) 1 d . U P B 2
H43D H 0.908378 0.949033 0.299702 0.066 Uiso 0.474(14) 1 calc GR . P B 2
H43E H 1.033695 0.937777 0.321996 0.066 Uiso 0.474(14) 1 calc GR . P B 2
H43F H 0.932279 0.901785 0.344747 0.066 Uiso 0.474(14) 1 calc GR . P B 2
C44 C 0.9877(3) 0.8468(3) 0.49528(13) 0.0320(8) Uani 1 1 d . . . . .
H44A H 0.972091 0.915406 0.500357 0.038 Uiso 1 1 calc R . . . .
H44B H 0.964039 0.833397 0.465598 0.038 Uiso 1 1 calc R . . . .
C45 C 1.1121(3) 0.8284(3) 0.50555(14) 0.0350(9) Uani 1 1 d . . . . .
H45A H 1.152471 0.869003 0.488013 0.053 Uiso 1 1 calc GR . . . .
H45B H 1.127793 0.760532 0.500571 0.053 Uiso 1 1 calc GR . . . .
H45C H 1.136283 0.843941 0.534673 0.053 Uiso 1 1 calc GR . . . .
C46 C 0.9392(3) 0.8965(3) 0.58400(13) 0.0311(8) Uani 1 1 d . . . . .
H46A H 1.002383 0.924435 0.571752 0.037 Uiso 1 1 calc R . . . .
H46B H 0.966253 0.880098 0.613145 0.037 Uiso 1 1 calc R . . . .
C47 C 0.8478(4) 0.9716(3) 0.58298(14) 0.0400(10) Uani 1 1 d . . . . .
H47A H 0.816700 0.984742 0.554227 0.060 Uiso 1 1 calc GR . . . .
H47B H 0.878779 1.031024 0.596011 0.060 Uiso 1 1 calc GR . . . .
H47C H 0.788858 0.947417 0.598055 0.060 Uiso 1 1 calc GR . . . .
C52 C 0.7135(5) 0.8867(6) 0.6868(3) 0.036(2) Uani 0.604(12) 1 d . U P C 1
H52 H 0.649078 0.920607 0.692420 0.043 Uiso 0.604(12) 1 calc R . P C 1
C51 C 0.8157(6) 0.9043(5) 0.7105(2) 0.0365(19) Uani 0.604(12) 1 d G U P C 1
C50 C 0.9099(5) 0.8547(5) 0.7023(2) 0.038(2) Uani 0.604(12) 1 d G U P C 1
H50 H 0.979799 0.866778 0.718462 0.045 Uiso 0.604(12) 1 calc R . P C 1
C49 C 0.9018(6) 0.7876(6) 0.6705(2) 0.033(2) Uani 0.604(12) 1 d G U P C 1
H49 H 0.966214 0.753664 0.664893 0.040 Uiso 0.604(12) 1 calc R . P C 1
C48 C 0.7996(7) 0.7699(7) 0.6468(2) 0.021(2) Uani 0.604(12) 1 d G U P C 1
C53 C 0.7054(5) 0.8195(8) 0.6550(3) 0.028(2) Uani 0.604(12) 1 d G U P C 1
H53 H 0.635492 0.807491 0.638850 0.033 Uiso 0.604(12) 1 calc R . P C 1
C52A C 0.6865(9) 0.8846(13) 0.6831(5) 0.050(4) Uani 0.396(12) 1 d . U P C 2
H52A H 0.620043 0.919653 0.684852 0.060 Uiso 0.396(12) 1 calc R . P C 2
C51A C 0.7794(11) 0.8988(9) 0.7125(4) 0.045(3) Uani 0.396(12) 1 d G U P C 2
C50A C 0.8767(9) 0.8475(9) 0.7099(3) 0.034(3) Uani 0.396(12) 1 d G U P C 2
H50A H 0.940198 0.857212 0.729941 0.041 Uiso 0.396(12) 1 calc R . P C 2
C49A C 0.8811(10) 0.7821(10) 0.6779(4) 0.033(3) Uani 0.396(12) 1 d G U P C 2
H49A H 0.947621 0.747061 0.676150 0.039 Uiso 0.396(12) 1 calc R . P C 2
C48A C 0.7882(13) 0.7679(14) 0.6485(5) 0.035(5) Uani 0.396(12) 1 d G U P C 2
C53A C 0.6909(11) 0.8192(16) 0.6511(5) 0.055(5) Uani 0.396(12) 1 d G U P C 2
H53A H 0.627466 0.809499 0.631060 0.066 Uiso 0.396(12) 1 calc R . P C 2
C54 C 0.9179(9) 0.9981(8) 0.7690(3) 0.063(3) Uani 0.604(12) 1 d . U P C 1
H54A H 0.984504 0.989861 0.754848 0.076 Uiso 0.604(12) 1 calc R . P C 1
H54B H 0.916610 1.065879 0.778323 0.076 Uiso 0.604(12) 1 calc R . P C 1
C54A C 0.8470(15) 0.9528(12) 0.7853(5) 0.064(4) Uani 0.396(12) 1 d . U P C 2
H54C H 0.877779 0.886720 0.786873 0.077 Uiso 0.396(12) 1 calc R . P C 2
H54D H 0.799129 0.958848 0.807436 0.077 Uiso 0.396(12) 1 calc R . P C 2
C55 C 0.9282(13) 0.9414(12) 0.8020(4) 0.095(4) Uani 0.604(12) 1 d . U P C 1
H55A H 0.864902 0.951647 0.817295 0.143 Uiso 0.604(12) 1 calc GR . P C 1
H55B H 0.997570 0.956771 0.819932 0.143 Uiso 0.604(12) 1 calc GR . P C 1
H55C H 0.929671 0.874010 0.793284 0.143 Uiso 0.604(12) 1 calc GR . P C 1
C55A C 0.9448(16) 1.0233(13) 0.7952(6) 0.074(5) Uani 0.396(12) 1 d . U P C 2
H55D H 1.006388 1.003195 0.780532 0.111 Uiso 0.396(12) 1 calc GR . P C 2
H55E H 0.969687 1.023336 0.825021 0.111 Uiso 0.396(12) 1 calc GR . P C 2
H55F H 0.920717 1.088217 0.786265 0.111 Uiso 0.396(12) 1 calc GR . P C 2
C56 C 0.7242(9) 1.0394(8) 0.7458(3) 0.052(2) Uani 0.604(12) 1 d . U P C 1
H56A H 0.681121 1.052939 0.718418 0.063 Uiso 0.604(12) 1 calc R . P C 1
H56B H 0.750134 1.101767 0.758255 0.063 Uiso 0.604(12) 1 calc R . P C 1
C56A C 0.676(2) 1.0222(18) 0.7463(8) 0.084(5) Uani 0.396(12) 1 d . U P C 2
H56C H 0.655078 1.049193 0.718272 0.101 Uiso 0.396(12) 1 calc R . P C 2
H56D H 0.695098 1.076941 0.765364 0.101 Uiso 0.396(12) 1 calc R . P C 2
C57 C 0.6473(12) 0.9921(11) 0.7732(4) 0.080(4) Uani 0.604(12) 1 d . U P C 1
H57A H 0.633786 0.924998 0.764601 0.121 Uiso 0.604(12) 1 calc GR . P C 1
H57B H 0.576336 1.026871 0.770508 0.121 Uiso 0.604(12) 1 calc GR . P C 1
H57C H 0.682279 0.993868 0.802067 0.121 Uiso 0.604(12) 1 calc GR . P C 1
C57A C 0.577(3) 0.973(3) 0.7587(10) 0.130(8) Uani 0.396(12) 1 d . U P C 2
H57D H 0.569716 0.908898 0.746259 0.194 Uiso 0.396(12) 1 calc GR . P C 2
H57E H 0.509870 1.010912 0.749099 0.194 Uiso 0.396(12) 1 calc GR . P C 2
H57F H 0.585172 0.967460 0.788872 0.194 Uiso 0.396(12) 1 calc GR . P C 2
C58 C 0.5566(7) 0.8511(7) 0.2898(2) 0.090(2) Uani 1 1 d . . . . .
H58A H 0.586466 0.914763 0.283260 0.107 Uiso 1 1 calc R . . . .
H58B H 0.485306 0.841442 0.271532 0.107 Uiso 1 1 calc R . . . .
B1 B 0.7688(3) 0.5792(3) 0.54380(13) 0.0238(8) 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
Sb1 F1 1.892(4) . ?
Sb1 F2 1.851(4) . ?
Sb1 F3 1.905(10) . ?
Sb1 F3A 1.820(8) . ?
Sb1 F4 1.869(12) . ?
Sb1 F4A 1.840(8) . ?
Sb1 F5 1.761(11) . ?
Sb1 F5A 1.881(9) . ?
Sb1 F6 1.818(10) . ?
Sb1 F6A 1.877(7) . ?
Cl1 C58 1.728(9) . ?
Cl2 C58 1.723(7) . ?
N1 C1 1.372(5) . ?
N1 C4 1.371(5) . ?
N1 B1 1.370(5) . ?
N2 C6 1.380(5) . ?
N2 C9 1.376(5) . ?
N2 B1 1.373(5) . ?
N3 C11 1.376(5) . ?
N3 C14 1.385(5) . ?
N3 B1 1.370(5) . ?
N4 C23 1.373(5) . ?
N4 C26 1.460(6) . ?
N4 C28 1.464(6) . ?
N5 C37 1.362(14) . ?
N5 C40 1.729(14) . ?
N5 C42 1.469(15) . ?
N5A C37A 1.384(14) . ?
N5A C40A 1.684(15) . ?
N5A C42A 1.463(15) . ?
N6 C51 1.430(9) . ?
N6 C54 1.423(14) . ?
N6 C56 1.465(13) . ?
N6A C51A 1.412(17) . ?
N6A C54A 1.45(2) . ?
N6A C56A 1.48(3) . ?
C1 C2 1.451(5) . ?
C1 C15 1.431(5) . ?
C2 C3 1.402(5) . ?
C2 C16 1.501(5) . ?
C3 C4 1.442(5) . ?
C3 C18 1.500(5) . ?
C4 C5 1.435(5) . ?
C5 C6 1.429(5) . ?
C5 C20 1.490(5) . ?
C6 C7 1.440(5) . ?
C7 C8 1.402(5) . ?
C7 C30 1.504(5) . ?
C8 C9 1.438(5) . ?
C8 C32 1.502(5) . ?
C9 C10 1.434(5) . ?
C10 C11 1.429(5) . ?
C10 C34 1.46(3) . ?
C10 C34A 1.52(3) . ?
C11 C12 1.442(5) . ?
C12 C13 1.395(6) . ?
C12 C44 1.502(5) . ?
C13 C14 1.445(5) . ?
C13 C46 1.508(5) . ?
C14 C15 1.431(5) . ?
C15 C48 1.488(6) . ?
C15 C48A 1.524(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.518(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.526(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.390(5) . ?
C20 C25 1.392(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.411(6) . ?
C23 C24 1.410(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(5) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.485(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.514(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.528(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.525(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.41(3) . ?
C34 C39 1.36(3) . ?
C34A C35A 1.36(3) . ?
C34A C39A 1.43(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.40(3) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.38(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.433(18) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.38(2) . ?
C37 C38 1.402(18) . ?
C37A C38A 1.406(19) . ?
C38 H38 0.9500 . ?
C38 C39 1.40(2) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.35(2) . ?
C39 H39 0.9500 . ?
C39A H39A 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.502(17) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C40A C41A 1.46(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.519(17) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A C43A 1.504(16) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.522(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.519(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C51 1.3900 . ?
C52 C53 1.3900 . ?
C51 C50 1.3900 . ?
C50 H50 0.9500 . ?
C50 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C48 1.3900 . ?
C48 C53 1.3900 . ?
C53 H53 0.9500 . ?
C52A H52A 0.9500 . ?
C52A C51A 1.3900 . ?
C52A C53A 1.3900 . ?
C51A C50A 1.3900 . ?
C50A H50A 0.9500 . ?
C50A C49A 1.3900 . ?
C49A H49A 0.9500 . ?
C49A C48A 1.3900 . ?
C48A C53A 1.3900 . ?
C53A H53A 0.9500 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.327(17) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C54A C55A 1.54(2) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.526(14) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C56A C57A 1.48(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Sb1 F3 82.2(4) . . ?
F2 Sb1 F1 177.6(2) . . ?
F2 Sb1 F3 96.1(4) . . ?
F2 Sb1 F4 90.7(6) . . ?
F2 Sb1 F5A 92.1(4) . . ?
F2 Sb1 F6A 90.9(3) . . ?
F3A Sb1 F1 93.3(3) . . ?
F3A Sb1 F2 86.2(3) . . ?
F3A Sb1 F4A 90.0(5) . . ?
F3A Sb1 F5A 177.2(5) . . ?
F3A Sb1 F6A 92.9(5) . . ?
F4 Sb1 F1 87.5(6) . . ?
F4 Sb1 F3 86.6(7) . . ?
F4A Sb1 F1 91.0(3) . . ?
F4A Sb1 F2 86.7(4) . . ?
F4A Sb1 F5A 92.1(5) . . ?
F4A Sb1 F6A 176.1(5) . . ?
F5 Sb1 F1 90.7(5) . . ?
F5 Sb1 F2 91.0(5) . . ?
F5 Sb1 F3 172.9(6) . . ?
F5 Sb1 F4 93.3(8) . . ?
F5 Sb1 F6 88.8(7) . . ?
F5A Sb1 F1 88.5(4) . . ?
F6 Sb1 F1 85.7(4) . . ?
F6 Sb1 F2 96.0(4) . . ?
F6 Sb1 F3 90.5(7) . . ?
F6 Sb1 F4 172.9(6) . . ?
F6A Sb1 F1 91.5(3) . . ?
F6A Sb1 F5A 84.9(5) . . ?
C4 N1 C1 115.7(3) . . ?
B1 N1 C1 122.1(3) . . ?
B1 N1 C4 122.2(3) . . ?
C9 N2 C6 115.1(3) . . ?
B1 N2 C6 122.4(3) . . ?
B1 N2 C9 122.5(3) . . ?
C11 N3 C14 115.4(3) . . ?
B1 N3 C11 122.4(3) . . ?
B1 N3 C14 122.2(3) . . ?
C23 N4 C26 122.6(4) . . ?
C23 N4 C28 120.8(3) . . ?
C26 N4 C28 116.5(3) . . ?
C37 N5 C40 114.6(9) . . ?
C37 N5 C42 121.2(10) . . ?
C42 N5 C40 116.7(9) . . ?
C37A N5A C40A 113.2(8) . . ?
C37A N5A C42A 120.0(9) . . ?
C42A N5A C40A 100.3(8) . . ?
C51 N6 C56 122.3(7) . . ?
C54 N6 C51 122.2(8) . . ?
C54 N6 C56 115.0(8) . . ?
C51A N6A C54A 123.7(14) . . ?
C51A N6A C56A 117.8(15) . . ?
C54A N6A C56A 115.7(15) . . ?
N1 C1 C2 103.3(3) . . ?
N1 C1 C15 117.8(3) . . ?
C15 C1 C2 138.9(3) . . ?
C1 C2 C16 126.5(3) . . ?
C3 C2 C1 108.7(3) . . ?
C3 C2 C16 124.8(3) . . ?
C2 C3 C4 108.3(3) . . ?
C2 C3 C18 125.1(3) . . ?
C4 C3 C18 126.5(3) . . ?
N1 C4 C3 104.0(3) . . ?
N1 C4 C5 117.7(3) . . ?
C5 C4 C3 138.3(3) . . ?
C4 C5 C20 119.1(3) . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 C20 120.3(3) . . ?
N2 C6 C5 117.2(3) . . ?
N2 C6 C7 103.5(3) . . ?
C5 C6 C7 139.3(3) . . ?
C6 C7 C30 126.2(3) . . ?
C8 C7 C6 108.9(3) . . ?
C8 C7 C30 124.8(3) . . ?
C7 C8 C9 108.5(3) . . ?
C7 C8 C32 125.2(3) . . ?
C9 C8 C32 126.2(3) . . ?
N2 C9 C8 104.0(3) . . ?
N2 C9 C10 117.2(3) . . ?
C10 C9 C8 138.8(3) . . ?
C9 C10 C34 121.2(12) . . ?
C9 C10 C34A 118.1(12) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 C34 117.9(12) . . ?
C11 C10 C34A 121.4(12) . . ?
N3 C11 C10 117.6(3) . . ?
N3 C11 C12 103.6(3) . . ?
C10 C11 C12 138.8(3) . . ?
C11 C12 C44 125.8(4) . . ?
C13 C12 C11 108.9(3) . . ?
C13 C12 C44 125.2(3) . . ?
C12 C13 C14 109.0(3) . . ?
C12 C13 C46 124.2(3) . . ?
C14 C13 C46 126.8(4) . . ?
N3 C14 C13 103.1(3) . . ?
N3 C14 C15 117.1(3) . . ?
C15 C14 C13 139.7(3) . . ?
C1 C15 C14 120.5(3) . . ?
C1 C15 C48 121.6(5) . . ?
C1 C15 C48A 116.6(9) . . ?
C14 C15 C48 117.9(5) . . ?
C14 C15 C48A 122.8(9) . . ?
C2 C16 H16A 109.3 . . ?
C2 C16 H16B 109.3 . . ?
C2 C16 C17 111.5(4) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C18 H18A 109.3 . . ?
C3 C18 H18B 109.3 . . ?
C3 C18 C19 111.7(3) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C5 122.9(3) . . ?
C21 C20 C25 117.3(3) . . ?
C25 C20 C5 119.7(3) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(4) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.3(4) . . ?
C23 C22 H22 119.4 . . ?
N4 C23 C22 122.5(4) . . ?
N4 C23 C24 121.0(4) . . ?
C24 C23 C22 116.5(3) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.3(4) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 H25 119.0 . . ?
C24 C25 C20 122.1(3) . . ?
C24 C25 H25 119.0 . . ?
N4 C26 H26A 108.9 . . ?
N4 C26 H26B 108.9 . . ?
N4 C26 C27 113.3(5) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.1 . . ?
N4 C28 H28B 109.1 . . ?
N4 C28 C29 112.4(4) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C30 H30A 109.4 . . ?
C7 C30 H30B 109.4 . . ?
C7 C30 C31 111.2(3) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C8 C32 H32A 109.2 . . ?
C8 C32 H32B 109.2 . . ?
C8 C32 C33 112.2(3) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C10 118(2) . . ?
C39 C34 C10 122.9(19) . . ?
C39 C34 C35 119(2) . . ?
C35A C34A C10 128(2) . . ?
C35A C34A C39A 116(3) . . ?
C39A C34A C10 116.4(19) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119(2) . . ?
C36 C35 H35 120.3 . . ?
C34A C35A H35A 118.2 . . ?
C34A C35A C36A 124(2) . . ?
C36A C35A H35A 118.1 . . ?
C35 C36 H36 118.9 . . ?
C35 C36 C37 122.1(15) . . ?
C37 C36 H36 118.9 . . ?
C35A C36A H36A 120.1 . . ?
C35A C36A C37A 119.8(17) . . ?
C37A C36A H36A 120.1 . . ?
N5 C37 C36 122.6(11) . . ?
N5 C37 C38 121.4(10) . . ?
C38 C37 C36 116.0(11) . . ?
N5A C37A C36A 122.2(12) . . ?
N5A C37A C38A 120.3(11) . . ?
C36A C37A C38A 117.5(12) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.7(12) . . ?
C39 C38 H38 119.6 . . ?
C37A C38A H38A 119.0 . . ?
C39A C38A C37A 122.0(13) . . ?
C39A C38A H38A 119.0 . . ?
C34 C39 C38 123.0(18) . . ?
C34 C39 H39 118.5 . . ?
C38 C39 H39 118.5 . . ?
C34A C39A H39A 119.7 . . ?
C38A C39A C34A 121(2) . . ?
C38A C39A H39A 119.7 . . ?
N5 C40 H40A 113.2 . . ?
N5 C40 H40B 113.2 . . ?
H40A C40 H40B 110.5 . . ?
C41 C40 N5 92.7(8) . . ?
C41 C40 H40A 113.2 . . ?
C41 C40 H40B 113.2 . . ?
N5A C40A H40C 114.4 . . ?
N5A C40A H40D 114.4 . . ?
H40C C40A H40D 111.5 . . ?
C41A C40A N5A 85.5(10) . . ?
C41A C40A H40C 114.4 . . ?
C41A C40A H40D 114.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
N5 C42 H42A 109.2 . . ?
N5 C42 H42B 109.2 . . ?
N5 C42 C43 112.1(12) . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
N5A C42A H42C 108.8 . . ?
N5A C42A H42D 108.8 . . ?
N5A C42A C43A 113.9(11) . . ?
H42C C42A H42D 107.7 . . ?
C43A C42A H42C 108.8 . . ?
C43A C42A H42D 108.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42A C43A H43D 109.5 . . ?
C42A C43A H43E 109.5 . . ?
C42A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C12 C44 H44A 109.3 . . ?
C12 C44 H44B 109.3 . . ?
C12 C44 C45 111.6(3) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C13 C46 H46A 108.9 . . ?
C13 C46 H46B 108.9 . . ?
C13 C46 C47 113.2(3) . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C51 N6 117.5(5) . . ?
C50 C51 N6 122.2(5) . . ?
C50 C51 C52 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C48 C15 120.9(5) . . ?
C53 C48 C15 119.0(5) . . ?
C53 C48 C49 120.0 . . ?
C52 C53 H53 120.0 . . ?
C48 C53 C52 120.0 . . ?
C48 C53 H53 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C51A C52A C53A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C52A C51A N6A 121.3(10) . . ?
C52A C51A C50A 120.0 . . ?
C50A C51A N6A 118.7(10) . . ?
C51A C50A H50A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C50A C49A C48A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C49A C48A C15 122.4(10) . . ?
C53A C48A C15 117.5(10) . . ?
C53A C48A C49A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C48A C53A C52A 120.0 . . ?
C48A C53A H53A 120.0 . . ?
N6 C54 H54A 108.6 . . ?
N6 C54 H54B 108.6 . . ?
H54A C54 H54B 107.5 . . ?
C55 C54 N6 114.8(11) . . ?
C55 C54 H54A 108.6 . . ?
C55 C54 H54B 108.6 . . ?
N6A C54A H54C 107.8 . . ?
N6A C54A H54D 107.8 . . ?
N6A C54A C55A 118.2(15) . . ?
H54C C54A H54D 107.1 . . ?
C55A C54A H54C 107.8 . . ?
C55A C54A H54D 107.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54A C55A H55D 109.5 . . ?
C54A C55A H55E 109.5 . . ?
C54A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
N6 C56 H56A 108.8 . . ?
N6 C56 H56B 108.8 . . ?
N6 C56 C57 113.8(10) . . ?
H56A C56 H56B 107.7 . . ?
C57 C56 H56A 108.8 . . ?
C57 C56 H56B 108.8 . . ?
N6A C56A H56C 108.2 . . ?
N6A C56A H56D 108.2 . . ?
N6A C56A C57A 116(2) . . ?
H56C C56A H56D 107.3 . . ?
C57A C56A H56C 108.2 . . ?
C57A C56A H56D 108.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56A C57A H57D 109.5 . . ?
C56A C57A H57E 109.5 . . ?
C56A C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
Cl1 C58 H58A 109.1 . . ?
Cl1 C58 H58B 109.1 . . ?
Cl2 C58 Cl1 112.7(5) . . ?
Cl2 C58 H58A 109.1 . . ?
Cl2 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
N1 B1 N2 120.0(3) . . ?
N1 B1 N3 120.2(4) . . ?
N3 B1 N2 119.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.5(4) . . . . ?
N1 C1 C2 C16 177.5(4) . . . . ?
N1 C1 C15 C14 -1.9(5) . . . . ?
N1 C1 C15 C48 176.6(5) . . . . ?
N1 C1 C15 C48A 173.3(8) . . . . ?
N1 C4 C5 C6 1.1(5) . . . . ?
N1 C4 C5 C20 177.9(3) . . . . ?
N2 C6 C7 C8 -0.4(4) . . . . ?
N2 C6 C7 C30 -177.0(3) . . . . ?
N2 C9 C10 C11 -0.3(5) . . . . ?
N2 C9 C10 C34 -172.7(12) . . . . ?
N2 C9 C10 C34A 179.9(12) . . . . ?
N3 C11 C12 C13 0.9(4) . . . . ?
N3 C11 C12 C44 177.3(3) . . . . ?
N3 C14 C15 C1 -0.3(5) . . . . ?
N3 C14 C15 C48 -178.9(5) . . . . ?
N3 C14 C15 C48A -175.2(8) . . . . ?
N4 C23 C24 C25 -179.9(4) . . . . ?
N5 C37 C38 C39 -175.7(12) . . . . ?
N5A C37A C38A C39A -179.6(12) . . . . ?
N6 C51 C50 C49 -173.5(8) . . . . ?
N6A C51A C50A C49A 178.1(14) . . . . ?
C1 N1 C4 C3 -1.1(4) . . . . ?
C1 N1 C4 C5 -179.7(3) . . . . ?
C1 N1 B1 N2 179.1(3) . . . . ?
C1 N1 B1 N3 -1.3(6) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C2 C3 C18 -177.1(3) . . . . ?
C1 C2 C16 C17 -80.3(5) . . . . ?
C1 C15 C48 C49 112.8(6) . . . . ?
C1 C15 C48 C53 -69.5(7) . . . . ?
C1 C15 C48A C49A 107.7(11) . . . . ?
C1 C15 C48A C53A -75.4(10) . . . . ?
C2 C1 C15 C14 177.2(4) . . . . ?
C2 C1 C15 C48 -4.3(8) . . . . ?
C2 C1 C15 C48A -7.7(10) . . . . ?
C2 C3 C4 N1 0.7(4) . . . . ?
C2 C3 C4 C5 178.8(4) . . . . ?
C2 C3 C18 C19 86.3(5) . . . . ?
C3 C2 C16 C17 97.5(5) . . . . ?
C3 C4 C5 C6 -176.8(4) . . . . ?
C3 C4 C5 C20 0.0(6) . . . . ?
C4 N1 C1 C2 1.1(4) . . . . ?
C4 N1 C1 C15 -179.5(3) . . . . ?
C4 N1 B1 N2 1.5(6) . . . . ?
C4 N1 B1 N3 -178.8(3) . . . . ?
C4 C3 C18 C19 -90.2(5) . . . . ?
C4 C5 C6 N2 0.3(5) . . . . ?
C4 C5 C6 C7 179.5(4) . . . . ?
C4 C5 C20 C21 83.8(5) . . . . ?
C4 C5 C20 C25 -92.8(4) . . . . ?
C5 C6 C7 C8 -179.7(4) . . . . ?
C5 C6 C7 C30 3.6(7) . . . . ?
C5 C20 C21 C22 -175.9(4) . . . . ?
C5 C20 C25 C24 175.2(4) . . . . ?
C6 N2 C9 C8 -0.4(4) . . . . ?
C6 N2 C9 C10 179.0(3) . . . . ?
C6 N2 B1 N1 0.0(6) . . . . ?
C6 N2 B1 N3 -179.7(3) . . . . ?
C6 C5 C20 C21 -99.5(4) . . . . ?
C6 C5 C20 C25 84.0(5) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C6 C7 C8 C32 178.5(3) . . . . ?
C6 C7 C30 C31 88.5(5) . . . . ?
C7 C8 C9 N2 0.1(4) . . . . ?
C7 C8 C9 C10 -179.0(4) . . . . ?
C7 C8 C32 C33 -92.1(4) . . . . ?
C8 C7 C30 C31 -87.6(5) . . . . ?
C8 C9 C10 C11 178.8(4) . . . . ?
C8 C9 C10 C34 6.5(13) . . . . ?
C8 C9 C10 C34A -1.0(14) . . . . ?
C9 N2 C6 C5 180.0(3) . . . . ?
C9 N2 C6 C7 0.5(4) . . . . ?
C9 N2 B1 N1 179.1(3) . . . . ?
C9 N2 B1 N3 -0.5(6) . . . . ?
C9 C8 C32 C33 86.0(5) . . . . ?
C9 C10 C11 N3 1.5(5) . . . . ?
C9 C10 C11 C12 -176.4(4) . . . . ?
C9 C10 C34 C35 -103(2) . . . . ?
C9 C10 C34 C39 84(2) . . . . ?
C9 C10 C34A C35A -95(3) . . . . ?
C9 C10 C34A C39A 80(2) . . . . ?
C10 C11 C12 C13 179.1(4) . . . . ?
C10 C11 C12 C44 -4.6(7) . . . . ?
C10 C34 C35 C36 -176.0(17) . . . . ?
C10 C34 C39 C38 174.9(16) . . . . ?
C10 C34A C35A C36A -178(2) . . . . ?
C10 C34A C39A C38A 176.7(16) . . . . ?
C11 N3 C14 C13 -0.1(4) . . . . ?
C11 N3 C14 C15 178.8(3) . . . . ?
C11 N3 B1 N1 -177.8(3) . . . . ?
C11 N3 B1 N2 1.8(6) . . . . ?
C11 C10 C34 C35 84(2) . . . . ?
C11 C10 C34 C39 -88(2) . . . . ?
C11 C10 C34A C35A 85(3) . . . . ?
C11 C10 C34A C39A -100(2) . . . . ?
C11 C12 C13 C14 -1.0(4) . . . . ?
C11 C12 C13 C46 179.2(3) . . . . ?
C11 C12 C44 C45 -92.5(5) . . . . ?
C12 C13 C14 N3 0.7(4) . . . . ?
C12 C13 C14 C15 -177.7(4) . . . . ?
C12 C13 C46 C47 99.2(5) . . . . ?
C13 C12 C44 C45 83.3(5) . . . . ?
C13 C14 C15 C1 177.9(4) . . . . ?
C13 C14 C15 C48 -0.7(8) . . . . ?
C13 C14 C15 C48A 3.0(10) . . . . ?
C14 N3 C11 C10 -179.1(3) . . . . ?
C14 N3 C11 C12 -0.5(4) . . . . ?
C14 N3 B1 N1 -1.2(6) . . . . ?
C14 N3 B1 N2 178.5(3) . . . . ?
C14 C13 C46 C47 -80.5(5) . . . . ?
C14 C15 C48 C49 -68.6(8) . . . . ?
C14 C15 C48 C53 109.1(5) . . . . ?
C14 C15 C48A C49A -77.2(14) . . . . ?
C14 C15 C48A C53A 99.7(9) . . . . ?
C15 C1 C2 C3 -179.7(4) . . . . ?
C15 C1 C2 C16 -1.7(7) . . . . ?
C15 C48 C53 C52 -177.7(9) . . . . ?
C15 C48A C53A C52A -177.0(16) . . . . ?
C16 C2 C3 C4 -178.2(4) . . . . ?
C16 C2 C3 C18 4.8(6) . . . . ?
C18 C3 C4 N1 177.6(3) . . . . ?
C18 C3 C4 C5 -4.3(7) . . . . ?
C20 C5 C6 N2 -176.5(3) . . . . ?
C20 C5 C6 C7 2.8(7) . . . . ?
C20 C21 C22 C23 0.6(6) . . . . ?
C21 C20 C25 C24 -1.6(6) . . . . ?
C21 C22 C23 N4 179.0(4) . . . . ?
C21 C22 C23 C24 -1.0(6) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C23 N4 C26 C27 -98.4(5) . . . . ?
C23 N4 C28 C29 -84.9(5) . . . . ?
C23 C24 C25 C20 1.1(6) . . . . ?
C25 C20 C21 C22 0.7(6) . . . . ?
C26 N4 C23 C22 9.7(7) . . . . ?
C26 N4 C23 C24 -170.2(4) . . . . ?
C26 N4 C28 C29 91.3(5) . . . . ?
C28 N4 C23 C22 -174.4(4) . . . . ?
C28 N4 C23 C24 5.7(6) . . . . ?
C28 N4 C26 C27 85.5(5) . . . . ?
C30 C7 C8 C9 176.9(3) . . . . ?
C30 C7 C8 C32 -4.8(6) . . . . ?
C32 C8 C9 N2 -178.2(3) . . . . ?
C32 C8 C9 C10 2.7(7) . . . . ?
C34 C10 C11 N3 174.1(11) . . . . ?
C34 C10 C11 C12 -3.8(13) . . . . ?
C34 C35 C36 C37 4(3) . . . . ?
C34A C10 C11 N3 -178.7(13) . . . . ?
C34A C10 C11 C12 3.4(14) . . . . ?
C34A C35A C36A C37A -1(3) . . . . ?
C35 C34 C39 C38 2(3) . . . . ?
C35 C36 C37 N5 174.7(13) . . . . ?
C35 C36 C37 C38 -4.6(19) . . . . ?
C35A C34A C39A C38A -7(3) . . . . ?
C35A C36A C37A N5A 179.1(14) . . . . ?
C35A C36A C37A C38A -4(2) . . . . ?
C36 C37 C38 C39 3.6(18) . . . . ?
C36A C37A C38A C39A 3.6(19) . . . . ?
C37 N5 C40 C41 -115.5(10) . . . . ?
C37 N5 C42 C43 79.6(16) . . . . ?
C37 C38 C39 C34 -3(2) . . . . ?
C37A N5A C40A C41A 120.4(10) . . . . ?
C37A N5A C42A C43A 65.9(15) . . . . ?
C37A C38A C39A C34A 2(2) . . . . ?
C39 C34 C35 C36 -3(3) . . . . ?
C39A C34A C35A C36A 7(4) . . . . ?
C40 N5 C37 C36 33.1(16) . . . . ?
C40 N5 C37 C38 -147.6(11) . . . . ?
C40 N5 C42 C43 -132.5(13) . . . . ?
C40A N5A C37A C36A -45.4(15) . . . . ?
C40A N5A C37A C38A 137.9(11) . . . . ?
C40A N5A C42A C43A -58.7(13) . . . . ?
C42 N5 C37 C36 -178.4(12) . . . . ?
C42 N5 C37 C38 0.9(19) . . . . ?
C42 N5 C40 C41 94.5(11) . . . . ?
C42A N5A C37A C36A -163.6(11) . . . . ?
C42A N5A C37A C38A 19.7(16) . . . . ?
C42A N5A C40A C41A -110.5(10) . . . . ?
C44 C12 C13 C14 -177.4(3) . . . . ?
C44 C12 C13 C46 2.8(6) . . . . ?
C46 C13 C14 N3 -179.6(4) . . . . ?
C46 C13 C14 C15 2.0(7) . . . . ?
C52 C51 C50 C49 0.0 . . . . ?
C51 N6 C54 C55 -80.4(14) . . . . ?
C51 N6 C56 C57 81.1(12) . . . . ?
C51 C52 C53 C48 0.0 . . . . ?
C51 C50 C49 C48 0.0 . . . . ?
C50 C49 C48 C15 177.7(9) . . . . ?
C50 C49 C48 C53 0.0 . . . . ?
C49 C48 C53 C52 0.0 . . . . ?
C53 C52 C51 N6 173.8(8) . . . . ?
C53 C52 C51 C50 0.0 . . . . ?
C52A C51A C50A C49A 0.0 . . . . ?
C51A N6A C54A C55A 105.8(19) . . . . ?
C51A N6A C56A C57A 77(3) . . . . ?
C51A C52A C53A C48A 0.0 . . . . ?
C51A C50A C49A C48A 0.0 . . . . ?
C50A C49A C48A C15 176.8(17) . . . . ?
C50A C49A C48A C53A 0.0 . . . . ?
C49A C48A C53A C52A 0.0 . . . . ?
C53A C52A C51A N6A -178.0(15) . . . . ?
C53A C52A C51A C50A 0.0 . . . . ?
C54 N6 C51 C52 172.6(8) . . . . ?
C54 N6 C51 C50 -13.8(12) . . . . ?
C54 N6 C56 C57 -91.6(11) . . . . ?
C54A N6A C51A C52A 153.3(14) . . . . ?
C54A N6A C51A C50A -25(2) . . . . ?
C54A N6A C56A C57A -85(3) . . . . ?
C56 N6 C51 C52 0.3(11) . . . . ?
C56 N6 C51 C50 174.0(7) . . . . ?
C56 N6 C54 C55 92.3(13) . . . . ?
C56A N6A C51A C52A -7(2) . . . . ?
C56A N6A C51A C50A 175.0(15) . . . . ?
C56A N6A C54A C55A -94(2) . . . . ?
B1 N1 C1 C2 -176.6(3) . . . . ?
B1 N1 C1 C15 2.8(5) . . . . ?
B1 N1 C4 C3 176.5(3) . . . . ?
B1 N1 C4 C5 -2.0(5) . . . . ?
B1 N2 C6 C5 -0.8(5) . . . . ?
B1 N2 C6 C7 179.7(3) . . . . ?
B1 N2 C9 C8 -179.6(3) . . . . ?
B1 N2 C9 C10 -0.2(5) . . . . ?
B1 N3 C11 C10 -2.3(5) . . . . ?
B1 N3 C11 C12 176.3(3) . . . . ?
B1 N3 C14 C13 -176.9(3) . . . . ?
B1 N3 C14 C15 1.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.389
_oxdiff_exptl_absorpt_empirical_full_min 0.588
####################################################################### 
# 
# 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_exp_2531
_database_code_depnum_ccdc_archive 'CCDC 2381942'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-08-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H27 B F N3, C6 H6'
_chemical_formula_sum            'C42 H33 B F N3'
_chemical_formula_weight         609.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C70 N3 F4 B2 H30'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   20.2522(6)
_cell_length_b                   13.9389(4)
_cell_length_c                   23.0024(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.932(4)
_cell_angle_gamma                90
_cell_volume                     6274.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9409
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.5630
_cell_measurement_theta_min      3.7100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40930
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.587
_diffrn_reflns_theta_max         66.587
_diffrn_reflns_theta_min         3.743
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00   7.00   1.00    1.00    --  -34.23  38.00-120.00   31
  2  ω     39.00 105.00   1.00    1.00    --   34.23  19.00-120.00   66
  3  ω     66.00  97.00   1.00    1.00    --   34.23  57.00 -60.00   31
  4  ω     44.00  96.00   1.00    1.00    --   34.23  77.00 -30.00   52
  5  ω     28.00  95.00   1.00    1.00    --   34.23  38.00 -60.00   67
  6  ω     79.00 126.00   1.00    4.00    --  105.88  77.00 -60.00   47
  7  ω    138.00 173.00   1.00    4.00    --  105.88  77.00 -60.00   35
  8  ω    106.00 150.00   1.00    4.00    --  105.88 178.00-150.00   44
  9  ω    100.00 138.00   1.00    4.00    --  105.88 111.00 -30.00   38
 10  ω    100.00 148.00   1.00    4.00    --  105.88  30.00 -60.00   48
 11  ω     77.00 123.00   1.00    4.00    --  105.88 -61.00-180.00   46
 12  ω    108.00 133.00   1.00    4.00    --  105.88 -77.00 -60.00   25
 13  ω     67.00 116.00   1.00    4.00    --  105.88-111.00 -60.00   49
 14  ω     60.00 109.00   1.00    4.00    --  105.88 -94.00   0.00   49
 15  ω     54.00  81.00   1.00    4.00    --  105.88 -77.00 -60.00   27
 16  ω     37.00 123.00   1.00    4.00    --  105.88 -45.00 -90.00   86
 17  ω     52.00 105.00   1.00    4.00    --  105.88 -94.00-180.00   53
 18  ω     34.00  85.00   1.00    1.00    --   34.23-125.00-120.00   51
 19  ω     38.00  88.00   1.00    1.00    --   34.23-125.00 -30.00   50
 20  ω     35.00  73.00   1.00    1.00    --   34.23 -99.00  60.00   38
 21  ω     41.00 123.00   1.00    4.00    --  105.88 -45.00 150.00   82
 22  ω     88.00 162.00   1.00    4.00    --  105.88  45.00 150.00   74
 23  ω     49.00 173.00   1.00    4.00    --  105.88   0.00 -90.00  124
 24  ω     36.00 105.00   1.00    4.00    --  105.88-106.00 166.00   69
 25  ω     37.00 122.00   1.00    4.00    --  105.88 -45.00   0.00   85
 26  ω     21.00 102.00   1.00    1.00    --   34.23  57.00 150.00   81
 27  ω     17.00 101.00   1.00    1.00    --   34.23  38.00  90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0112660000
_diffrn_orient_matrix_UB_12      -0.0567438000
_diffrn_orient_matrix_UB_13      0.0541306000
_diffrn_orient_matrix_UB_21      0.0673123000
_diffrn_orient_matrix_UB_22      0.0405123000
_diffrn_orient_matrix_UB_23      0.0398171000
_diffrn_orient_matrix_UB_31      -0.0393370000
_diffrn_orient_matrix_UB_32      0.0857147000
_diffrn_orient_matrix_UB_33      0.0169029000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8230
_reflns_number_total             11069
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         11069
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.037
_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)+(0.0637P)²+7.8686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1762
_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 Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28), C31(H31), C32(H32),
  C34(H34), C35(H35), C38(H38), C39(H39), C43(H43), C44(H44), C48(H48),
 C49(H49), C53(H53), C54(H54), C56(H56), C57(H57), C60(H60), C61(H61), C63(H63),
  C64(H64), C67(H67), C68(H68), C70(H70), C71(H71), C73(H73), C74(H74),
 C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82),
  C83(H83), C84(H84)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C58(H58A,H58B,
 H58C), C65(H65A,H65B,H65C), C72(H72A,H72B,H72C)
;
_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
F1 F 0.95870(8) 0.88244(11) 0.27210(7) 0.0270(4) Uani 1 1 d . . . . .
N1 N 0.94799(11) 0.75199(16) 0.20185(11) 0.0231(5) Uani 1 1 d . . . . .
N2 N 0.99279(11) 0.90101(16) 0.18021(11) 0.0234(5) Uani 1 1 d . . . . .
N3 N 0.87451(11) 0.88768(16) 0.17658(11) 0.0228(5) Uani 1 1 d . . . . .
C1 C 0.89304(14) 0.69111(19) 0.19292(13) 0.0242(6) Uani 1 1 d . . . . .
C2 C 0.92152(14) 0.5961(2) 0.19264(14) 0.0268(6) Uani 1 1 d . . . . .
H2 H 0.897233 0.537358 0.190779 0.032 Uiso 1 1 calc R U . . .
C3 C 0.98977(14) 0.60538(19) 0.19553(13) 0.0259(6) Uani 1 1 d . . . . .
H3 H 1.020757 0.554252 0.195440 0.031 Uiso 1 1 calc R U . . .
C4 C 1.00631(13) 0.70623(19) 0.19874(13) 0.0231(6) Uani 1 1 d . . . . .
C5 C 1.06241(14) 0.7597(2) 0.18927(13) 0.0240(6) Uani 1 1 d . . . . .
C6 C 1.05244(13) 0.8594(2) 0.17673(13) 0.0241(6) Uani 1 1 d . . . . .
C7 C 1.08784(14) 0.9325(2) 0.15196(14) 0.0268(6) Uani 1 1 d . . . . .
H7 H 1.132627 0.927400 0.146479 0.032 Uiso 1 1 calc R U . . .
C8 C 1.04557(15) 1.0104(2) 0.13775(14) 0.0280(6) Uani 1 1 d . . . . .
H8 H 1.055965 1.068525 0.120389 0.034 Uiso 1 1 calc R U . . .
C9 C 0.98263(14) 0.98959(19) 0.15355(13) 0.0245(6) Uani 1 1 d . . . . .
C10 C 0.91638(14) 1.02960(19) 0.13868(13) 0.0248(6) Uani 1 1 d . . . . .
C11 C 0.86106(14) 0.97382(19) 0.14688(13) 0.0233(6) Uani 1 1 d . . . . .
C12 C 0.78807(14) 0.9753(2) 0.12195(13) 0.0257(6) Uani 1 1 d . . . . .
H12 H 0.762123 1.027603 0.101425 0.031 Uiso 1 1 calc R U . . .
C13 C 0.76265(14) 0.8879(2) 0.13309(13) 0.0266(6) Uani 1 1 d . . . . .
H13 H 0.716055 0.868895 0.120961 0.032 Uiso 1 1 calc R U . . .
C14 C 0.81819(14) 0.8301(2) 0.16605(13) 0.0241(6) Uani 1 1 d . . . . .
C15 C 0.82618(14) 0.72970(19) 0.17697(13) 0.0241(6) Uani 1 1 d . . . . .
C16 C 1.12491(13) 0.70711(19) 0.18694(13) 0.0243(6) Uani 1 1 d . . . . .
C17 C 1.15877(14) 0.7220(2) 0.14147(14) 0.0270(6) Uani 1 1 d . . . . .
H17 H 1.141779 0.768250 0.110946 0.032 Uiso 1 1 calc R U . . .
C18 C 1.21669(14) 0.6697(2) 0.14091(14) 0.0284(6) Uani 1 1 d . . . . .
H18 H 1.239210 0.681489 0.110139 0.034 Uiso 1 1 calc R U . . .
C19 C 1.24279(14) 0.6004(2) 0.18417(14) 0.0267(6) Uani 1 1 d . . . . .
C20 C 1.20840(14) 0.5846(2) 0.22842(14) 0.0279(6) Uani 1 1 d . . . . .
H20 H 1.224518 0.536682 0.258018 0.033 Uiso 1 1 calc R U . . .
C21 C 1.15131(14) 0.6374(2) 0.23009(13) 0.0260(6) Uani 1 1 d . . . . .
H21 H 1.129486 0.625961 0.261375 0.031 Uiso 1 1 calc R U . . .
C22 C 1.30651(15) 0.5452(2) 0.18380(15) 0.0338(7) Uani 1 1 d . . . . .
H22A H 1.346659 0.585603 0.199852 0.051 Uiso 1 1 calc R U . . .
H22B H 1.305148 0.526253 0.142479 0.051 Uiso 1 1 calc R U . . .
H22C H 1.309220 0.487691 0.208842 0.051 Uiso 1 1 calc R U . . .
C23 C 0.90441(14) 1.12487(19) 0.10887(13) 0.0243(6) Uani 1 1 d . . . . .
C24 C 0.85473(14) 1.1385(2) 0.05487(14) 0.0273(6) Uani 1 1 d . . . . .
H24 H 0.828493 1.085483 0.035681 0.033 Uiso 1 1 calc R U . . .
C25 C 0.84334(15) 1.2292(2) 0.02892(14) 0.0286(6) Uani 1 1 d . . . . .
H25 H 0.809102 1.237130 -0.007724 0.034 Uiso 1 1 calc R U . . .
C26 C 0.88103(15) 1.3084(2) 0.05552(14) 0.0295(6) Uani 1 1 d . . . . .
C27 C 0.93152(15) 1.2940(2) 0.10886(14) 0.0298(6) Uani 1 1 d . . . . .
H27 H 0.958319 1.346883 0.127577 0.036 Uiso 1 1 calc R U . . .
C28 C 0.94327(14) 1.2042(2) 0.13501(14) 0.0275(6) Uani 1 1 d . . . . .
H28 H 0.978199 1.196167 0.171201 0.033 Uiso 1 1 calc R U . . .
C29 C 0.86731(18) 1.4069(2) 0.02794(16) 0.0381(7) Uani 1 1 d . . . . .
H29A H 0.827181 1.434607 0.038008 0.057 Uiso 1 1 calc R U . . .
H29B H 0.858772 1.401968 -0.015873 0.057 Uiso 1 1 calc R U . . .
H29C H 0.907077 1.448151 0.043752 0.057 Uiso 1 1 calc R U . . .
C30 C 0.76600(14) 0.6662(2) 0.15976(13) 0.0257(6) Uani 1 1 d . . . . .
C31 C 0.76596(14) 0.5890(2) 0.12137(14) 0.0274(6) Uani 1 1 d . . . . .
H31 H 0.804451 0.578395 0.105756 0.033 Uiso 1 1 calc R U . . .
C32 C 0.71058(14) 0.5273(2) 0.10564(14) 0.0277(6) Uani 1 1 d . . . . .
H32 H 0.712163 0.474287 0.080057 0.033 Uiso 1 1 calc R U . . .
C33 C 0.65260(14) 0.5414(2) 0.12660(14) 0.0282(6) Uani 1 1 d . . . . .
C34 C 0.65157(14) 0.6204(2) 0.16306(14) 0.0293(6) Uani 1 1 d . . . . .
H34 H 0.612064 0.632719 0.176915 0.035 Uiso 1 1 calc R U . . .
C35 C 0.70711(14) 0.6817(2) 0.17963(13) 0.0265(6) Uani 1 1 d . . . . .
H35 H 0.705192 0.735075 0.204847 0.032 Uiso 1 1 calc R U . . .
C36 C 0.59371(15) 0.4719(2) 0.11039(15) 0.0323(7) Uani 1 1 d . . . . .
H36A H 0.582369 0.450010 0.147128 0.049 Uiso 1 1 calc R U . . .
H36B H 0.606527 0.416722 0.089275 0.049 Uiso 1 1 calc R U . . .
H36C H 0.553918 0.503891 0.084207 0.049 Uiso 1 1 calc R U . . .
B02A B 0.94384(15) 0.8582(2) 0.21064(15) 0.0238(7) Uani 1 1 d . . . . .
F2 F 0.55167(8) 0.97215(11) -0.26525(7) 0.0284(4) Uani 1 1 d . . . . .
N4 N 0.55770(11) 0.84176(16) -0.19498(11) 0.0234(5) Uani 1 1 d . . . . .
N5 N 0.62873(11) 0.97879(16) -0.16640(11) 0.0242(5) Uani 1 1 d . . . . .
N6 N 0.50890(11) 0.99053(16) -0.17806(11) 0.0241(5) Uani 1 1 d . . . . .
C37 C 0.61303(14) 0.7823(2) -0.18210(13) 0.0252(6) Uani 1 1 d . . . . .
C38 C 0.58551(14) 0.6869(2) -0.18262(14) 0.0272(6) Uani 1 1 d . . . . .
H38 H 0.610769 0.628806 -0.178916 0.033 Uiso 1 1 calc R U . . .
C39 C 0.51623(14) 0.6948(2) -0.18944(14) 0.0265(6) Uani 1 1 d . . . . .
H39 H 0.485388 0.643043 -0.190638 0.032 Uiso 1 1 calc R U . . .
C40 C 0.49853(14) 0.7950(2) -0.19445(13) 0.0251(6) Uani 1 1 d . . . . .
C41 C 0.44060(14) 0.8476(2) -0.18887(13) 0.0260(6) Uani 1 1 d . . . . .
C42 C 0.44835(14) 0.9484(2) -0.17764(13) 0.0251(6) Uani 1 1 d . . . . .
C43 C 0.41026(14) 1.0205(2) -0.15576(14) 0.0296(6) Uani 1 1 d . . . . .
H43 H 0.364677 1.014307 -0.152405 0.036 Uiso 1 1 calc R U . . .
C44 C 0.45118(14) 1.1004(2) -0.14043(14) 0.0279(6) Uani 1 1 d . . . . .
H44 H 0.438839 1.158660 -0.124517 0.034 Uiso 1 1 calc R U . . .
C45 C 0.51587(14) 1.08003(19) -0.15279(13) 0.0246(6) Uani 1 1 d . . . . .
C46 C 0.58159(14) 1.1224(2) -0.13520(13) 0.0246(6) Uani 1 1 d . . . . .
C47 C 0.63926(14) 1.0667(2) -0.13861(13) 0.0258(6) Uani 1 1 d . . . . .
C48 C 0.71142(14) 1.0698(2) -0.11046(14) 0.0283(6) Uani 1 1 d . . . . .
H48 H 0.735705 1.123406 -0.089999 0.034 Uiso 1 1 calc R U . . .
C49 C 0.73940(14) 0.9822(2) -0.11809(14) 0.0274(6) Uani 1 1 d . . . . .
H49 H 0.785982 0.964423 -0.103159 0.033 Uiso 1 1 calc R U . . .
C50 C 0.68579(13) 0.9225(2) -0.15257(13) 0.0243(6) Uani 1 1 d . . . . .
C51 C 0.67987(14) 0.8219(2) -0.16302(13) 0.0250(6) Uani 1 1 d . . . . .
C52 C 0.37753(14) 0.7955(2) -0.18768(14) 0.0258(6) Uani 1 1 d . . . . .
C53 C 0.35056(14) 0.7271(2) -0.23135(14) 0.0269(6) Uani 1 1 d . . . . .
H53 H 0.372822 0.714799 -0.262241 0.032 Uiso 1 1 calc R U . . .
C54 C 0.29171(15) 0.6763(2) -0.23069(14) 0.0291(6) Uani 1 1 d . . . . .
H54 H 0.274688 0.629550 -0.260859 0.035 Uiso 1 1 calc R U . . .
C55 C 0.25738(14) 0.6930(2) -0.18656(14) 0.0291(6) Uani 1 1 d . . . . .
C56 C 0.28495(15) 0.7599(2) -0.14222(14) 0.0303(6) Uani 1 1 d . . . . .
H56 H 0.262925 0.771285 -0.111067 0.036 Uiso 1 1 calc R U . . .
C57 C 0.34407(14) 0.8108(2) -0.14234(14) 0.0290(6) Uani 1 1 d . . . . .
H57 H 0.361810 0.856116 -0.111418 0.035 Uiso 1 1 calc R U . . .
C58 C 0.19181(15) 0.6416(2) -0.18747(16) 0.0359(7) Uani 1 1 d . . . . .
H58A H 0.153022 0.684164 -0.204052 0.054 Uiso 1 1 calc R U . . .
H58B H 0.191684 0.623120 -0.146390 0.054 Uiso 1 1 calc R U . . .
H58C H 0.188010 0.584001 -0.212559 0.054 Uiso 1 1 calc R U . . .
C59 C 0.58949(14) 1.2203(2) -0.10972(13) 0.0256(6) Uani 1 1 d . . . . .
C60 C 0.54959(14) 1.2943(2) -0.14139(14) 0.0273(6) Uani 1 1 d . . . . .
H60 H 0.516515 1.280513 -0.177959 0.033 Uiso 1 1 calc R U . . .
C61 C 0.55768(15) 1.3878(2) -0.12003(14) 0.0289(6) Uani 1 1 d . . . . .
H61 H 0.530371 1.437216 -0.142613 0.035 Uiso 1 1 calc R U . . .
C62 C 0.60465(15) 1.4106(2) -0.06659(14) 0.0293(6) Uani 1 1 d . . . . .
C63 C 0.64362(15) 1.3363(2) -0.03423(14) 0.0299(6) Uani 1 1 d . . . . .
H63 H 0.675745 1.350093 0.002883 0.036 Uiso 1 1 calc R U . . .
C64 C 0.63624(15) 1.2428(2) -0.05536(14) 0.0295(6) Uani 1 1 d . . . . .
H64 H 0.663320 1.193350 -0.032552 0.035 Uiso 1 1 calc R U . . .
C65 C 0.61383(18) 1.5131(2) -0.04528(15) 0.0372(7) Uani 1 1 d . . . . .
H65A H 0.588160 1.555636 -0.077078 0.056 Uiso 1 1 calc R U . . .
H65B H 0.662428 1.529950 -0.035605 0.056 Uiso 1 1 calc R U . . .
H65C H 0.596866 1.520472 -0.009289 0.056 Uiso 1 1 calc R U . . .
C66 C 0.74053(14) 0.75924(19) -0.14495(13) 0.0250(6) Uani 1 1 d . . . . .
C67 C 0.74157(14) 0.6830(2) -0.10535(14) 0.0286(6) Uani 1 1 d . . . . .
H67 H 0.703877 0.673383 -0.088523 0.034 Uiso 1 1 calc R U . . .
C68 C 0.79691(15) 0.6212(2) -0.09031(14) 0.0300(6) Uani 1 1 d . . . . .
H68 H 0.796544 0.569636 -0.063373 0.036 Uiso 1 1 calc R U . . .
C69 C 0.85348(14) 0.6334(2) -0.11417(14) 0.0281(6) Uani 1 1 d . . . . .
C70 C 0.85320(14) 0.7117(2) -0.15157(14) 0.0301(6) Uani 1 1 d . . . . .
H70 H 0.891691 0.722917 -0.167081 0.036 Uiso 1 1 calc R U . . .
C71 C 0.79790(14) 0.7740(2) -0.16680(14) 0.0281(6) Uani 1 1 d . . . . .
H71 H 0.799149 0.827202 -0.192335 0.034 Uiso 1 1 calc R U . . .
C72 C 0.91183(15) 0.5634(2) -0.09907(15) 0.0337(7) Uani 1 1 d . . . . .
H72A H 0.939099 0.569549 -0.128424 0.051 Uiso 1 1 calc R U . . .
H72B H 0.893844 0.497972 -0.100260 0.051 Uiso 1 1 calc R U . . .
H72C H 0.940609 0.577076 -0.058670 0.051 Uiso 1 1 calc R U . . .
B02D B 0.56153(16) 0.9478(2) -0.20423(15) 0.0245(7) Uani 1 1 d . . . . .
C73 C 0.5120(2) 0.8127(4) -0.01323(19) 0.0654(13) Uani 1 1 d . . . . .
H73 H 0.464571 0.806677 -0.015922 0.078 Uiso 1 1 calc R U . . .
C74 C 0.5557(2) 0.7390(3) 0.00987(18) 0.0537(10) Uani 1 1 d . . . . .
H74 H 0.538767 0.681927 0.023377 0.064 Uiso 1 1 calc R U . . .
C75 C 0.6234(2) 0.7478(3) 0.01338(17) 0.0480(9) Uani 1 1 d . . . . .
H75 H 0.653806 0.697363 0.030376 0.058 Uiso 1 1 calc R U . . .
C76 C 0.64824(19) 0.8280(3) -0.00712(17) 0.0496(9) Uani 1 1 d . . . . .
H76 H 0.695431 0.832151 -0.005767 0.060 Uiso 1 1 calc R U . . .
C77 C 0.6058(2) 0.9024(3) -0.02958(18) 0.0564(11) Uani 1 1 d . . . . .
H77 H 0.623494 0.958763 -0.043169 0.068 Uiso 1 1 calc R U . . .
C78 C 0.5370(3) 0.8958(3) -0.03260(18) 0.0659(13) Uani 1 1 d . . . . .
H78 H 0.507205 0.947736 -0.047810 0.079 Uiso 1 1 calc R U . . .
C79 C 0.86641(18) 0.7641(3) 0.03708(16) 0.0421(8) Uani 1 1 d . . . . .
H79 H 0.826036 0.740231 0.045719 0.051 Uiso 1 1 calc R U . . .
C80 C 0.9227(2) 0.7063(3) 0.04525(16) 0.0466(9) Uani 1 1 d . . . . .
H80 H 0.921547 0.642989 0.060230 0.056 Uiso 1 1 calc R U . . .
C81 C 0.98151(19) 0.7398(3) 0.03176(17) 0.0488(9) Uani 1 1 d . . . . .
H81 H 1.020299 0.699331 0.036687 0.059 Uiso 1 1 calc R U . . .
C82 C 0.98318(19) 0.8327(3) 0.01109(18) 0.0486(9) Uani 1 1 d . . . . .
H82 H 1.023348 0.856338 0.001980 0.058 Uiso 1 1 calc R U . . .
C83 C 0.9266(2) 0.8910(3) 0.00367(17) 0.0475(9) Uani 1 1 d . . . . .
H83 H 0.927874 0.954940 -0.010227 0.057 Uiso 1 1 calc R U . . .
C84 C 0.86795(18) 0.8563(3) 0.01645(16) 0.0414(8) Uani 1 1 d . . . . .
H84 H 0.828800 0.896243 0.010996 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B02A 1.408(4) . ?
N1 C1 1.372(3) . ?
N1 C4 1.360(3) . ?
N1 B02A 1.500(4) . ?
N2 C6 1.361(3) . ?
N2 C9 1.370(4) . ?
N2 B02A 1.479(4) . ?
N3 C11 1.374(4) . ?
N3 C14 1.364(3) . ?
N3 B02A 1.479(4) . ?
C1 C2 1.446(4) . ?
C1 C15 1.415(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.442(4) . ?
C4 C5 1.422(4) . ?
C5 C6 1.424(4) . ?
C5 C16 1.475(4) . ?
C6 C7 1.445(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.442(4) . ?
C9 C10 1.411(4) . ?
C10 C11 1.416(4) . ?
C10 C23 1.485(4) . ?
C11 C12 1.441(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.431(4) . ?
C14 C15 1.424(4) . ?
C15 C30 1.475(4) . ?
C16 C17 1.406(4) . ?
C16 C21 1.393(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(4) . ?
C19 C20 1.391(4) . ?
C19 C22 1.504(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(4) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.396(4) . ?
C23 C28 1.399(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(4) . ?
C26 C27 1.394(4) . ?
C26 C29 1.508(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(4) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.393(4) . ?
C30 C35 1.399(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(4) . ?
C33 C34 1.388(4) . ?
C33 C36 1.506(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(4) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
F2 B02D 1.407(4) . ?
N4 C37 1.363(4) . ?
N4 C40 1.367(3) . ?
N4 B02D 1.498(4) . ?
N5 C47 1.372(4) . ?
N5 C50 1.365(3) . ?
N5 B02D 1.479(4) . ?
N6 C42 1.362(3) . ?
N6 C45 1.368(3) . ?
N6 B02D 1.478(4) . ?
C37 C38 1.441(4) . ?
C37 C51 1.422(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.376(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.439(4) . ?
C40 C41 1.417(4) . ?
C41 C42 1.430(4) . ?
C41 C52 1.476(4) . ?
C42 C43 1.435(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.439(4) . ?
C45 C46 1.417(4) . ?
C46 C47 1.422(4) . ?
C46 C59 1.478(4) . ?
C47 C48 1.438(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.376(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.434(4) . ?
C50 C51 1.423(4) . ?
C51 C66 1.477(4) . ?
C52 C53 1.391(4) . ?
C52 C57 1.399(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.390(4) . ?
C55 C56 1.389(4) . ?
C55 C58 1.504(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.392(4) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.394(4) . ?
C59 C64 1.396(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.388(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.384(4) . ?
C62 C63 1.395(4) . ?
C62 C65 1.506(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.386(4) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.397(4) . ?
C66 C71 1.395(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.385(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.403(4) . ?
C69 C70 1.389(4) . ?
C69 C72 1.502(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.389(4) . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73 0.9500 . ?
C73 C74 1.371(6) . ?
C73 C78 1.384(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.358(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.358(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.361(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.379(6) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C79 C80 1.369(5) . ?
C79 C84 1.374(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.386(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.382(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.380(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.381(5) . ?
C84 H84 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 B02A 124.0(2) . . ?
C4 N1 C1 112.6(2) . . ?
C4 N1 B02A 123.3(2) . . ?
C6 N2 C9 113.0(2) . . ?
C6 N2 B02A 124.7(2) . . ?
C9 N2 B02A 122.3(2) . . ?
C11 N3 B02A 123.1(2) . . ?
C14 N3 C11 112.1(2) . . ?
C14 N3 B02A 124.5(2) . . ?
N1 C1 C2 105.0(2) . . ?
N1 C1 C15 119.3(2) . . ?
C15 C1 C2 134.7(3) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 H2 125.9 . . ?
C2 C3 H3 125.9 . . ?
C2 C3 C4 108.2(2) . . ?
C4 C3 H3 125.9 . . ?
N1 C4 C3 105.4(2) . . ?
N1 C4 C5 120.1(2) . . ?
C5 C4 C3 133.4(3) . . ?
C4 C5 C6 117.7(2) . . ?
C4 C5 C16 118.2(2) . . ?
C6 C5 C16 123.8(2) . . ?
N2 C6 C5 119.1(2) . . ?
N2 C6 C7 105.1(2) . . ?
C5 C6 C7 135.2(2) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 C6 108.1(2) . . ?
C8 C7 H7 126.0 . . ?
C7 C8 H8 125.7 . . ?
C7 C8 C9 108.6(2) . . ?
C9 C8 H8 125.7 . . ?
N2 C9 C8 104.7(2) . . ?
N2 C9 C10 119.2(2) . . ?
C10 C9 C8 134.9(3) . . ?
C9 C10 C11 119.1(2) . . ?
C9 C10 C23 119.8(2) . . ?
C11 C10 C23 120.8(2) . . ?
N3 C11 C10 119.0(2) . . ?
N3 C11 C12 105.2(2) . . ?
C10 C11 C12 134.8(3) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 C11 108.0(2) . . ?
C13 C12 H12 126.0 . . ?
C12 C13 H13 125.8 . . ?
C12 C13 C14 108.5(2) . . ?
C14 C13 H13 125.8 . . ?
N3 C14 C13 105.7(2) . . ?
N3 C14 C15 119.7(2) . . ?
C15 C14 C13 133.2(3) . . ?
C1 C15 C14 118.5(2) . . ?
C1 C15 C30 120.7(2) . . ?
C14 C15 C30 119.6(2) . . ?
C17 C16 C5 122.8(3) . . ?
C21 C16 C5 119.7(3) . . ?
C21 C16 C17 117.5(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.8(3) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C20 117.6(3) . . ?
C18 C19 C22 121.3(3) . . ?
C20 C19 C22 121.0(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 H21 119.2 . . ?
C20 C21 C16 121.5(3) . . ?
C20 C21 H21 119.2 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C10 121.8(3) . . ?
C24 C23 C28 118.1(3) . . ?
C28 C23 C10 120.1(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(3) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 117.9(3) . . ?
C25 C26 C29 121.1(3) . . ?
C27 C26 C29 121.0(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 H28 119.5 . . ?
C27 C28 C23 120.9(3) . . ?
C27 C28 H28 119.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C15 120.0(2) . . ?
C31 C30 C35 117.7(3) . . ?
C35 C30 C15 122.3(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.3(3) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C36 120.5(3) . . ?
C34 C33 C32 117.8(3) . . ?
C34 C33 C36 121.7(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(3) . . ?
C35 C34 H34 119.4 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 121.0(3) . . ?
C34 C35 H35 119.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F1 B02A N1 111.5(2) . . ?
F1 B02A N2 112.5(2) . . ?
F1 B02A N3 113.2(2) . . ?
N2 B02A N1 105.5(2) . . ?
N2 B02A N3 107.3(2) . . ?
N3 B02A N1 106.3(2) . . ?
C37 N4 C40 112.4(2) . . ?
C37 N4 B02D 124.1(2) . . ?
C40 N4 B02D 123.3(2) . . ?
C47 N5 B02D 123.0(2) . . ?
C50 N5 C47 112.6(2) . . ?
C50 N5 B02D 124.4(2) . . ?
C42 N6 C45 112.6(2) . . ?
C42 N6 B02D 125.1(2) . . ?
C45 N6 B02D 122.3(2) . . ?
N4 C37 C38 105.3(2) . . ?
N4 C37 C51 119.7(2) . . ?
C51 C37 C38 134.1(3) . . ?
C37 C38 H38 126.0 . . ?
C39 C38 C37 108.0(2) . . ?
C39 C38 H38 126.0 . . ?
C38 C39 H39 125.9 . . ?
C38 C39 C40 108.2(2) . . ?
C40 C39 H39 125.9 . . ?
N4 C40 C39 105.2(2) . . ?
N4 C40 C41 120.1(3) . . ?
C41 C40 C39 133.6(3) . . ?
C40 C41 C42 118.0(2) . . ?
C40 C41 C52 119.2(3) . . ?
C42 C41 C52 122.4(2) . . ?
N6 C42 C41 118.6(2) . . ?
N6 C42 C43 105.5(2) . . ?
C41 C42 C43 135.1(3) . . ?
C42 C43 H43 125.9 . . ?
C44 C43 C42 108.3(2) . . ?
C44 C43 H43 125.9 . . ?
C43 C44 H44 126.0 . . ?
C43 C44 C45 107.9(2) . . ?
C45 C44 H44 126.0 . . ?
N6 C45 C44 105.3(2) . . ?
N6 C45 C46 119.2(2) . . ?
C46 C45 C44 134.2(3) . . ?
C45 C46 C47 118.7(2) . . ?
C45 C46 C59 119.8(2) . . ?
C47 C46 C59 121.4(2) . . ?
N5 C47 C46 118.8(2) . . ?
N5 C47 C48 104.8(2) . . ?
C46 C47 C48 135.4(3) . . ?
C47 C48 H48 125.7 . . ?
C49 C48 C47 108.6(2) . . ?
C49 C48 H48 125.7 . . ?
C48 C49 H49 126.1 . . ?
C48 C49 C50 107.9(2) . . ?
C50 C49 H49 126.1 . . ?
N5 C50 C49 105.7(2) . . ?
N5 C50 C51 119.8(2) . . ?
C51 C50 C49 133.2(3) . . ?
C37 C51 C50 117.8(2) . . ?
C37 C51 C66 120.9(2) . . ?
C50 C51 C66 120.5(2) . . ?
C53 C52 C41 120.3(3) . . ?
C53 C52 C57 117.9(3) . . ?
C57 C52 C41 121.8(3) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.3(3) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.0(3) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 C58 121.1(3) . . ?
C56 C55 C54 117.8(3) . . ?
C56 C55 C58 121.1(3) . . ?
C55 C56 H56 119.2 . . ?
C55 C56 C57 121.6(3) . . ?
C57 C56 H56 119.2 . . ?
C52 C57 H57 119.8 . . ?
C56 C57 C52 120.4(3) . . ?
C56 C57 H57 119.8 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C46 119.1(3) . . ?
C60 C59 C64 118.1(3) . . ?
C64 C59 C46 122.8(3) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.6(3) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 119.3 . . ?
C62 C61 C60 121.5(3) . . ?
C62 C61 H61 119.3 . . ?
C61 C62 C63 117.9(3) . . ?
C61 C62 C65 120.4(3) . . ?
C63 C62 C65 121.7(3) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 C62 121.1(3) . . ?
C64 C63 H63 119.5 . . ?
C59 C64 H64 119.6 . . ?
C63 C64 C59 120.8(3) . . ?
C63 C64 H64 119.6 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C51 120.4(2) . . ?
C71 C66 C51 121.4(3) . . ?
C71 C66 C67 118.3(3) . . ?
C66 C67 H67 119.6 . . ?
C68 C67 C66 120.8(3) . . ?
C68 C67 H67 119.6 . . ?
C67 C68 H68 119.4 . . ?
C67 C68 C69 121.1(3) . . ?
C69 C68 H68 119.4 . . ?
C68 C69 C72 120.3(3) . . ?
C70 C69 C68 117.7(3) . . ?
C70 C69 C72 122.1(3) . . ?
C69 C70 H70 119.3 . . ?
C71 C70 C69 121.5(3) . . ?
C71 C70 H70 119.3 . . ?
C66 C71 H71 119.7 . . ?
C70 C71 C66 120.6(3) . . ?
C70 C71 H71 119.7 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
F2 B02D N4 112.4(2) . . ?
F2 B02D N5 112.9(2) . . ?
F2 B02D N6 112.2(2) . . ?
N5 B02D N4 106.2(2) . . ?
N6 B02D N4 105.7(2) . . ?
N6 B02D N5 107.1(2) . . ?
C74 C73 H73 120.1 . . ?
C74 C73 C78 119.9(4) . . ?
C78 C73 H73 120.1 . . ?
C73 C74 H74 120.1 . . ?
C75 C74 C73 119.8(4) . . ?
C75 C74 H74 120.1 . . ?
C74 C75 H75 119.6 . . ?
C74 C75 C76 120.8(4) . . ?
C76 C75 H75 119.6 . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.3(4) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C78 120.0(4) . . ?
C78 C77 H77 120.0 . . ?
C73 C78 H78 120.4 . . ?
C77 C78 C73 119.2(4) . . ?
C77 C78 H78 120.4 . . ?
C80 C79 H79 119.8 . . ?
C80 C79 C84 120.4(3) . . ?
C84 C79 H79 119.8 . . ?
C79 C80 H80 119.9 . . ?
C79 C80 C81 120.3(3) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 H81 120.3 . . ?
C82 C81 C80 119.4(4) . . ?
C82 C81 H81 120.3 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.1(3) . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C82 C83 C84 120.0(3) . . ?
C84 C83 H83 120.0 . . ?
C79 C84 C83 119.9(3) . . ?
C79 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -5.6(3) . . . . ?
N1 C1 C15 C14 4.9(4) . . . . ?
N1 C1 C15 C30 172.4(3) . . . . ?
N1 C4 C5 C6 -6.8(4) . . . . ?
N1 C4 C5 C16 179.3(3) . . . . ?
N2 C6 C7 C8 -4.6(3) . . . . ?
N2 C9 C10 C11 -5.4(4) . . . . ?
N2 C9 C10 C23 -179.0(3) . . . . ?
N3 C11 C12 C13 -5.3(3) . . . . ?
N3 C14 C15 C1 -6.1(4) . . . . ?
N3 C14 C15 C30 -173.8(3) . . . . ?
C1 N1 C4 C3 -8.1(3) . . . . ?
C1 N1 C4 C5 161.6(3) . . . . ?
C1 N1 B02A F1 93.6(3) . . . . ?
C1 N1 B02A N2 -144.0(3) . . . . ?
C1 N1 B02A N3 -30.2(4) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C1 C15 C30 C31 -43.4(4) . . . . ?
C1 C15 C30 C35 138.0(3) . . . . ?
C2 C1 C15 C14 -161.4(3) . . . . ?
C2 C1 C15 C30 6.1(5) . . . . ?
C2 C3 C4 N1 4.1(3) . . . . ?
C2 C3 C4 C5 -163.6(3) . . . . ?
C3 C4 C5 C6 159.5(3) . . . . ?
C3 C4 C5 C16 -14.4(5) . . . . ?
C4 N1 C1 C2 8.7(3) . . . . ?
C4 N1 C1 C15 -161.3(3) . . . . ?
C4 N1 B02A F1 -90.0(3) . . . . ?
C4 N1 B02A N2 32.4(4) . . . . ?
C4 N1 B02A N3 146.2(3) . . . . ?
C4 C5 C6 N2 6.5(4) . . . . ?
C4 C5 C6 C7 -163.3(3) . . . . ?
C4 C5 C16 C17 132.2(3) . . . . ?
C4 C5 C16 C21 -45.8(4) . . . . ?
C5 C6 C7 C8 166.1(3) . . . . ?
C5 C16 C17 C18 -179.0(3) . . . . ?
C5 C16 C21 C20 178.0(3) . . . . ?
C6 N2 C9 C8 -7.0(3) . . . . ?
C6 N2 C9 C10 162.5(3) . . . . ?
C6 N2 B02A F1 88.5(3) . . . . ?
C6 N2 B02A N1 -33.3(4) . . . . ?
C6 N2 B02A N3 -146.4(3) . . . . ?
C6 C5 C16 C17 -41.3(4) . . . . ?
C6 C5 C16 C21 140.6(3) . . . . ?
C6 C7 C8 C9 0.6(3) . . . . ?
C7 C8 C9 N2 3.7(3) . . . . ?
C7 C8 C9 C10 -163.3(3) . . . . ?
C8 C9 C10 C11 160.2(3) . . . . ?
C8 C9 C10 C23 -13.4(5) . . . . ?
C9 N2 C6 C5 -165.2(3) . . . . ?
C9 N2 C6 C7 7.3(3) . . . . ?
C9 N2 B02A F1 -89.8(3) . . . . ?
C9 N2 B02A N1 148.4(3) . . . . ?
C9 N2 B02A N3 35.3(4) . . . . ?
C9 C10 C11 N3 8.8(4) . . . . ?
C9 C10 C11 C12 -157.6(3) . . . . ?
C9 C10 C23 C24 125.7(3) . . . . ?
C9 C10 C23 C28 -54.6(4) . . . . ?
C10 C11 C12 C13 162.3(3) . . . . ?
C10 C23 C24 C25 178.1(3) . . . . ?
C10 C23 C28 C27 -178.1(3) . . . . ?
C11 N3 C14 C13 -7.3(3) . . . . ?
C11 N3 C14 C15 160.7(3) . . . . ?
C11 N3 B02A F1 92.9(3) . . . . ?
C11 N3 B02A N1 -144.3(2) . . . . ?
C11 N3 B02A N2 -31.8(4) . . . . ?
C11 C10 C23 C24 -47.8(4) . . . . ?
C11 C10 C23 C28 131.9(3) . . . . ?
C11 C12 C13 C14 1.1(3) . . . . ?
C12 C13 C14 N3 3.6(3) . . . . ?
C12 C13 C14 C15 -162.0(3) . . . . ?
C13 C14 C15 C1 157.9(3) . . . . ?
C13 C14 C15 C30 -9.8(5) . . . . ?
C14 N3 C11 C10 -162.1(3) . . . . ?
C14 N3 C11 C12 7.9(3) . . . . ?
C14 N3 B02A F1 -93.7(3) . . . . ?
C14 N3 B02A N1 29.1(4) . . . . ?
C14 N3 B02A N2 141.6(3) . . . . ?
C14 C15 C30 C31 123.9(3) . . . . ?
C14 C15 C30 C35 -54.6(4) . . . . ?
C15 C1 C2 C3 162.0(3) . . . . ?
C15 C30 C31 C32 178.6(3) . . . . ?
C15 C30 C35 C34 -179.5(3) . . . . ?
C16 C5 C6 N2 -179.9(3) . . . . ?
C16 C5 C6 C7 10.3(5) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C17 C16 C21 C20 -0.1(4) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C17 C18 C19 C22 -178.9(3) . . . . ?
C18 C19 C20 C21 -1.4(4) . . . . ?
C19 C20 C21 C16 1.4(4) . . . . ?
C21 C16 C17 C18 -1.0(4) . . . . ?
C22 C19 C20 C21 177.8(3) . . . . ?
C23 C10 C11 N3 -177.7(2) . . . . ?
C23 C10 C11 C12 16.0(5) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C24 C23 C28 C27 1.7(4) . . . . ?
C24 C25 C26 C27 0.9(4) . . . . ?
C24 C25 C26 C29 -178.6(3) . . . . ?
C25 C26 C27 C28 -0.8(4) . . . . ?
C26 C27 C28 C23 -0.5(5) . . . . ?
C28 C23 C24 C25 -1.6(4) . . . . ?
C29 C26 C27 C28 178.6(3) . . . . ?
C30 C31 C32 C33 1.3(5) . . . . ?
C31 C30 C35 C34 1.9(4) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
C31 C32 C33 C36 -178.3(3) . . . . ?
C32 C33 C34 C35 -1.9(4) . . . . ?
C33 C34 C35 C30 0.4(5) . . . . ?
C35 C30 C31 C32 -2.8(4) . . . . ?
C36 C33 C34 C35 177.4(3) . . . . ?
B02A N1 C1 C2 -174.6(3) . . . . ?
B02A N1 C1 C15 15.5(4) . . . . ?
B02A N1 C4 C3 175.1(3) . . . . ?
B02A N1 C4 C5 -15.2(4) . . . . ?
B02A N2 C6 C5 16.4(4) . . . . ?
B02A N2 C6 C7 -171.1(3) . . . . ?
B02A N2 C9 C8 171.5(3) . . . . ?
B02A N2 C9 C10 -19.0(4) . . . . ?
B02A N3 C11 C10 12.1(4) . . . . ?
B02A N3 C11 C12 -177.9(2) . . . . ?
B02A N3 C14 C13 178.7(3) . . . . ?
B02A N3 C14 C15 -13.4(4) . . . . ?
N4 C37 C38 C39 -6.2(3) . . . . ?
N4 C37 C51 C50 6.0(4) . . . . ?
N4 C37 C51 C66 176.0(3) . . . . ?
N4 C40 C41 C42 -6.4(4) . . . . ?
N4 C40 C41 C52 -179.3(3) . . . . ?
N5 C47 C48 C49 -5.0(3) . . . . ?
N5 C50 C51 C37 -6.2(4) . . . . ?
N5 C50 C51 C66 -176.3(3) . . . . ?
N6 C42 C43 C44 -3.8(3) . . . . ?
N6 C45 C46 C47 -6.4(4) . . . . ?
N6 C45 C46 C59 178.0(3) . . . . ?
C37 N4 C40 C39 -8.9(3) . . . . ?
C37 N4 C40 C41 161.1(3) . . . . ?
C37 N4 B02D F2 93.6(3) . . . . ?
C37 N4 B02D N5 -30.3(4) . . . . ?
C37 N4 B02D N6 -143.8(3) . . . . ?
C37 C38 C39 C40 1.0(3) . . . . ?
C37 C51 C66 C67 -47.5(4) . . . . ?
C37 C51 C66 C71 132.3(3) . . . . ?
C38 C37 C51 C50 -161.4(3) . . . . ?
C38 C37 C51 C66 8.6(5) . . . . ?
C38 C39 C40 N4 4.5(3) . . . . ?
C38 C39 C40 C41 -163.5(3) . . . . ?
C39 C40 C41 C42 160.2(3) . . . . ?
C39 C40 C41 C52 -12.6(5) . . . . ?
C40 N4 C37 C38 9.5(3) . . . . ?
C40 N4 C37 C51 -161.1(3) . . . . ?
C40 N4 B02D F2 -91.2(3) . . . . ?
C40 N4 B02D N5 145.0(3) . . . . ?
C40 N4 B02D N6 31.5(4) . . . . ?
C40 C41 C42 N6 5.7(4) . . . . ?
C40 C41 C42 C43 -162.3(3) . . . . ?
C40 C41 C52 C53 -49.8(4) . . . . ?
C40 C41 C52 C57 128.4(3) . . . . ?
C41 C42 C43 C44 165.3(3) . . . . ?
C41 C52 C53 C54 179.2(3) . . . . ?
C41 C52 C57 C56 -179.5(3) . . . . ?
C42 N6 C45 C44 -5.9(3) . . . . ?
C42 N6 C45 C46 163.3(3) . . . . ?
C42 N6 B02D F2 89.8(3) . . . . ?
C42 N6 B02D N4 -32.9(4) . . . . ?
C42 N6 B02D N5 -145.8(3) . . . . ?
C42 C41 C52 C53 137.6(3) . . . . ?
C42 C41 C52 C57 -44.2(4) . . . . ?
C42 C43 C44 C45 0.3(4) . . . . ?
C43 C44 C45 N6 3.2(3) . . . . ?
C43 C44 C45 C46 -163.5(3) . . . . ?
C44 C45 C46 C47 158.9(3) . . . . ?
C44 C45 C46 C59 -16.7(5) . . . . ?
C45 N6 C42 C41 -165.1(3) . . . . ?
C45 N6 C42 C43 6.1(3) . . . . ?
C45 N6 B02D F2 -88.2(3) . . . . ?
C45 N6 B02D N4 149.1(3) . . . . ?
C45 N6 B02D N5 36.2(4) . . . . ?
C45 C46 C47 N5 8.9(4) . . . . ?
C45 C46 C47 C48 -157.7(3) . . . . ?
C45 C46 C59 C60 -52.8(4) . . . . ?
C45 C46 C59 C64 128.2(3) . . . . ?
C46 C47 C48 C49 162.8(3) . . . . ?
C46 C59 C60 C61 -177.3(3) . . . . ?
C46 C59 C64 C63 177.7(3) . . . . ?
C47 N5 C50 C49 -6.3(3) . . . . ?
C47 N5 C50 C51 162.4(3) . . . . ?
C47 N5 B02D F2 90.2(3) . . . . ?
C47 N5 B02D N4 -146.3(3) . . . . ?
C47 N5 B02D N6 -33.7(4) . . . . ?
C47 C46 C59 C60 131.7(3) . . . . ?
C47 C46 C59 C64 -47.3(4) . . . . ?
C47 C48 C49 C50 1.4(3) . . . . ?
C48 C49 C50 N5 2.8(3) . . . . ?
C48 C49 C50 C51 -163.7(3) . . . . ?
C49 C50 C51 C37 158.8(3) . . . . ?
C49 C50 C51 C66 -11.3(5) . . . . ?
C50 N5 C47 C46 -163.2(3) . . . . ?
C50 N5 C47 C48 7.1(3) . . . . ?
C50 N5 B02D F2 -93.4(3) . . . . ?
C50 N5 B02D N4 30.1(4) . . . . ?
C50 N5 B02D N6 142.7(3) . . . . ?
C50 C51 C66 C67 122.3(3) . . . . ?
C50 C51 C66 C71 -57.9(4) . . . . ?
C51 C37 C38 C39 162.5(3) . . . . ?
C51 C66 C67 C68 177.0(3) . . . . ?
C51 C66 C71 C70 -177.0(3) . . . . ?
C52 C41 C42 N6 178.3(3) . . . . ?
C52 C41 C42 C43 10.3(5) . . . . ?
C52 C53 C54 C55 0.6(5) . . . . ?
C53 C52 C57 C56 -1.3(4) . . . . ?
C53 C54 C55 C56 -1.8(4) . . . . ?
C53 C54 C55 C58 177.0(3) . . . . ?
C54 C55 C56 C57 1.5(4) . . . . ?
C55 C56 C57 C52 0.0(5) . . . . ?
C57 C52 C53 C54 1.0(4) . . . . ?
C58 C55 C56 C57 -177.3(3) . . . . ?
C59 C46 C47 N5 -175.6(3) . . . . ?
C59 C46 C47 C48 17.8(5) . . . . ?
C59 C60 C61 C62 -0.8(4) . . . . ?
C60 C59 C64 C63 -1.3(4) . . . . ?
C60 C61 C62 C63 -0.5(4) . . . . ?
C60 C61 C62 C65 178.3(3) . . . . ?
C61 C62 C63 C64 0.9(4) . . . . ?
C62 C63 C64 C59 0.0(5) . . . . ?
C64 C59 C60 C61 1.7(4) . . . . ?
C65 C62 C63 C64 -177.9(3) . . . . ?
C66 C67 C68 C69 0.2(5) . . . . ?
C67 C66 C71 C70 2.9(4) . . . . ?
C67 C68 C69 C70 2.4(5) . . . . ?
C67 C68 C69 C72 -177.7(3) . . . . ?
C68 C69 C70 C71 -2.4(5) . . . . ?
C69 C70 C71 C66 -0.3(5) . . . . ?
C71 C66 C67 C68 -2.8(4) . . . . ?
C72 C69 C70 C71 177.8(3) . . . . ?
B02D N4 C37 C38 -174.8(3) . . . . ?
B02D N4 C37 C51 14.6(4) . . . . ?
B02D N4 C40 C39 175.3(3) . . . . ?
B02D N4 C40 C41 -14.6(4) . . . . ?
B02D N5 C47 C46 13.5(4) . . . . ?
B02D N5 C47 C48 -176.2(3) . . . . ?
B02D N5 C50 C49 177.0(3) . . . . ?
B02D N5 C50 C51 -14.3(4) . . . . ?
B02D N6 C42 C41 16.7(4) . . . . ?
B02D N6 C42 C43 -172.1(3) . . . . ?
B02D N6 C45 C44 172.3(3) . . . . ?
B02D N6 C45 C46 -18.5(4) . . . . ?
C73 C74 C75 C76 -1.6(6) . . . . ?
C74 C73 C78 C77 1.4(7) . . . . ?
C74 C75 C76 C77 2.4(6) . . . . ?
C75 C76 C77 C78 -1.2(6) . . . . ?
C76 C77 C78 C73 -0.7(6) . . . . ?
C78 C73 C74 C75 -0.3(6) . . . . ?
C79 C80 C81 C82 1.2(6) . . . . ?
C80 C79 C84 C83 0.2(6) . . . . ?
C80 C81 C82 C83 -0.4(6) . . . . ?
C81 C82 C83 C84 -0.5(6) . . . . ?
C82 C83 C84 C79 0.6(6) . . . . ?
C84 C79 C80 C81 -1.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.085
_oxdiff_exptl_absorpt_empirical_full_min 0.568
