# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1Cl
_database_code_depnum_ccdc_archive 'CCDC 2344133'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie '
;University of Virginia
United States of America
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_audit_creation_date             2021-01-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H14 B2 Cl2'
_chemical_formula_sum            'C22 H14 B2 Cl2'
_chemical_formula_weight         370.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.331(4)
_cell_length_b                   3.9432(11)
_cell_length_c                   16.631(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.334(7)
_cell_angle_gamma                90
_cell_volume                     829.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2103
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      25.293
_cell_measurement_theta_min      2.576
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1011 before and 0.0789 after correction.
The Ratio of minimum to maximum transmission is 0.6812.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             380
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 -1.00 0.1770
1.00 1.00 0.00 0.1720
-1.00 -1.00 -1.00 0.1160
-1.00 1.00 0.00 0.1840
-1.00 0.00 -1.00 0.0310
1.00 0.00 1.00 0.0230
0.00 0.00 -1.00 0.0260
0.00 0.00 1.00 0.0260
-1.00 0.00 1.00 0.0180
1.00 0.00 -1.00 0.0260
-1.00 0.00 0.00 0.0290
1.00 0.00 0.00 0.0140

_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8643
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.357
_diffrn_reflns_theta_min         1.609
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                990
_reflns_number_total             1523
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.018
_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)+(0.0657P)²+0.1603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1385
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.7255(3) 0.4779(11) 0.6131(3) 0.0239(9) Uani 1 1 d . . . . .
C1 C 0.3925(2) 0.5019(9) 0.4437(2) 0.0217(8) Uani 1 1 d . . . . .
Cl1 Cl 0.81618(6) 0.3589(3) 0.55749(6) 0.0310(3) Uani 1 1 d . . . . .
C2 C 0.4219(2) 0.6492(9) 0.5237(2) 0.0220(8) Uani 1 1 d . . . . .
H2 H 0.368044 0.753953 0.541213 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5257(2) 0.6549(9) 0.5809(2) 0.0209(8) Uani 1 1 d . . . . .
C4 C 0.5376(2) 0.8260(10) 0.6609(2) 0.0222(8) Uani 1 1 d . . . . .
H4 H 0.477692 0.955539 0.661382 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6175(3) 0.8349(9) 0.7343(2) 0.0225(8) Uani 1 1 d . . . . .
H5 H 0.602494 0.969426 0.776537 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7221(2) 0.6816(9) 0.7626(2) 0.0213(8) Uani 1 1 d . . . . .
C7 C 0.7750(3) 0.7088(10) 0.8500(2) 0.0270(9) Uani 1 1 d . . . . .
H7 H 0.740392 0.818321 0.884835 0.032 Uiso 1 1 calc R U . . .
C8 C 0.8755(3) 0.5816(10) 0.8869(2) 0.0277(9) Uani 1 1 d . . . . .
H8 H 0.909198 0.602234 0.946248 0.033 Uiso 1 1 calc R U . . .
C9 C 0.9269(3) 0.4228(10) 0.8362(2) 0.0264(9) Uani 1 1 d . . . . .
H9 H 0.995555 0.330186 0.860812 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8775(2) 0.4007(9) 0.7499(2) 0.0233(8) Uani 1 1 d . . . . .
H10 H 0.914328 0.295804 0.716009 0.028 Uiso 1 1 calc R U . . .
C11 C 0.7740(2) 0.5280(10) 0.7093(2) 0.0221(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
B1 C1 1.561(5) 3_666 ?
B1 Cl1 1.800(4) . ?
B1 C11 1.539(5) . ?
C1 C2 1.390(5) . ?
C1 C3 1.422(5) 3_666 ?
C2 H2 0.9500 . ?
C2 C3 1.411(4) . ?
C3 C4 1.456(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.344(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.456(5) . ?
C6 C7 1.406(5) . ?
C6 C11 1.420(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.424(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 Cl1 114.5(3) 3_666 . ?
C11 B1 C1 129.5(3) . 3_666 ?
C11 B1 Cl1 115.9(3) . . ?
C2 C1 B1 119.0(3) . 3_666 ?
C2 C1 C3 116.5(3) . 3_666 ?
C3 C1 B1 124.5(3) 3_666 3_666 ?
C1 C2 H2 117.5 . . ?
C1 C2 C3 125.0(3) . . ?
C3 C2 H2 117.5 . . ?
C1 C3 C4 126.3(3) 3_666 . ?
C2 C3 C1 118.5(3) . 3_666 ?
C2 C3 C4 115.2(3) . . ?
C3 C4 H4 114.0 . . ?
C5 C4 C3 132.0(3) . . ?
C5 C4 H4 114.0 . . ?
C4 C5 H5 113.3 . . ?
C4 C5 C6 133.4(3) . . ?
C6 C5 H5 113.3 . . ?
C7 C6 C5 114.9(3) . . ?
C7 C6 C11 119.6(3) . . ?
C11 C6 C5 125.4(3) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.2(3) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 118.5 . . ?
C9 C10 C11 123.0(3) . . ?
C11 C10 H10 118.5 . . ?
C6 C11 B1 125.2(3) . . ?
C6 C11 C10 116.4(3) . . ?
C10 C11 B1 118.4(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
B1 C1 C2 C3 -178.8(3) 3_666 . . . ?
C1 B1 C11 C6 -15.8(7) 3_666 . . . ?
C1 B1 C11 C10 161.7(4) 3_666 . . . ?
C1 C2 C3 C1 -0.3(6) . . . 3_666 ?
C1 C2 C3 C4 179.6(3) . . . . ?
C1 C3 C4 C5 -12.6(6) 3_666 . . . ?
Cl1 B1 C11 C6 167.5(3) . . . . ?
Cl1 B1 C11 C10 -15.0(5) . . . . ?
C2 C3 C4 C5 167.5(4) . . . . ?
C3 C1 C2 C3 0.3(6) 3_666 . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C4 C5 C6 C7 -169.5(4) . . . . ?
C4 C5 C6 C11 13.6(7) . . . . ?
C5 C6 C7 C8 -179.0(3) . . . . ?
C5 C6 C11 B1 -4.0(6) . . . . ?
C5 C6 C11 C10 178.5(3) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C7 C6 C11 B1 179.3(4) . . . . ?
C7 C6 C11 C10 1.8(5) . . . . ?
C7 C8 C9 C10 1.2(6) . . . . ?
C8 C9 C10 C11 -1.3(6) . . . . ?
C9 C10 C11 B1 -177.9(3) . . . . ?
C9 C10 C11 C6 -0.2(5) . . . . ?
C11 C6 C7 C8 -1.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Gilliard_KKH_2_104_X2
_database_code_depnum_ccdc_archive 'CCDC 2344139'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie '
;University of Virginia
United States of America
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_audit_creation_date             2024-02-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            'FBP-sIPr cation BARF'
_chemical_name_systematic        ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         
'2(C32 H12 B F23.976), C44 H54 B2 N4, 2(C H2 Cl2)'
_chemical_formula_sum            'C110 H82 B4 Cl4 F47.95 N4'
_chemical_formula_weight         2555.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.3947(8)
_cell_length_b                   12.5964(8)
_cell_length_c                   19.1553(12)
_cell_angle_alpha                79.135(2)
_cell_angle_beta                 72.923(2)
_cell_angle_gamma                89.308(2)
_cell_volume                     2804.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9385
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      29.1389
_cell_measurement_theta_min      2.3115
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1290
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.283
_exptl_special_details           
;
;
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            85598
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.17
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'HELIOS double bounce multilayer mirror'
_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12626
_reflns_number_total             15059
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.563
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     995
_refine_ls_number_reflns         15059
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.042
_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)+(0.0682P)²+1.8178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1492
_refine_special_details          
;
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
F19 \\sim F20 \\sim F21 \\sim F19A \\sim F20A \\sim F21A \\sim F19B \\sim F20B
\\sim F21B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(F19A) = Uanis(F19) = Uanis(F19B)
Uanis(F21A) = Uanis(F21) = Uanis(F21B)
Uanis(F4) = Uanis(F4A) = Uanis(F4B)
Uanis(F6) = Uanis(F6A) = Uanis(F6B)
Uanis(F5) = Uanis(F5B) = Uanis(F5A)
2. Others
 1*[Sof(F1)+Sof(F2)+Sof(F3)]+1*[Sof(F1A)+Sof(F2A)+Sof(F3A)]+1*[Sof(F1B)+
 Sof(F2B)+Sof(F3B)]=1 with esd of 0.02
 1*[Sof(F19)+Sof(F20)+Sof(F21)]+1*[Sof(F19A)+Sof(F20A)+Sof(F21A)]+1*[Sof(F19B)+
 Sof(F20B)+Sof(F21B)]=1 with esd of 0.02
 1*[Sof(F4)+Sof(F5)+Sof(F6)]+1*[Sof(F4A)+Sof(F5A)+Sof(F6A)]+1*[Sof(F4B)+
 Sof(F5B)+Sof(F6B)]=1 with esd of 0.02
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(2)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=FVAR(3)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(4)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(4)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(5)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(5)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(6)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=FVAR(7)
 Sof(F19B)=Sof(F20B)=Sof(F21B)=0.35001*FVAR(9)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(9)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(9)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(10)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(11)
 Sof(F4B)=Sof(F5B)=Sof(F6B)=FVAR(12)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C55A)=Sof(H55C)=Sof(H55D)=1-FVAR(13)
 Sof(Cl1)=Sof(Cl3)=Sof(C55)=Sof(H55A)=Sof(H55B)=FVAR(13)
3.a Ternary CH refined with riding coordinates:
 C13(H13), C20(H20)
3.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C55A(H55C,H55D)
3.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C27(H27), C30(H30), C32(H32), C35(H35), C38(H38), C40(H40),
 C43(H43), C46(H46), C48(H48), C51(H51), C54(H54), C2(H2), C4(H4), C5(H5),
 C7(H7), C8(H8), C9(H9), C10(H10)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F F13 0.80066(14) 0.24240(9) 0.98214(6) 0.0559(4) Uani d . . . 1.000000 . .
F F14 0.66774(11) 0.13663(13) 0.97861(6) 0.0592(4) Uani d . . . 1.000000 . .
F F15 0.83694(13) 0.09973(11) 0.93845(7) 0.0608(4) Uani d . . . 1.000000 . .
F F16 0.87776(11) 0.17361(10) 0.63819(7) 0.0546(3) Uani d . . . 1.000000 . .
F F17 0.73521(12) 0.07537(8) 0.71064(6) 0.0490(3) Uani d . . . 1.000000 . .
F F18 0.71119(14) 0.22034(10) 0.63982(7) 0.0587(4) Uani d . . . 1.000000 . .
C C23 0.61969(11) 0.55721(10) 0.76976(7) 0.0196(2) Uani d . . . 1.000000 . .
C C24 0.57359(12) 0.58891(11) 0.71114(8) 0.0216(3) Uani d . . . 1.000000 . .
H H24 0.622763 0.605403 0.661660 0.026000 Uiso calc U . R 1.000000 . .
C C25 0.45727(12) 0.59713(11) 0.72306(8) 0.0232(3) Uani d . . . 1.000000 . .
C C26 0.41331(14) 0.63599(13) 0.65813(9) 0.0305(3) Uani d . . . 1.000000 . .
C C27 0.38192(12) 0.57131(11) 0.79368(8) 0.0235(3) Uani d . . . 1.000000 . .
H H27 0.302961 0.577838 0.801723 0.028000 Uiso calc U . R 1.000000 . .
C C28 0.42575(11) 0.53537(11) 0.85269(8) 0.0219(3) Uani d . . . 1.000000 . .
C C29 0.34522(13) 0.50197(13) 0.92921(9) 0.0300(3) Uani d . . . 1.000000 . .
C C30 0.54100(11) 0.52866(11) 0.84112(7) 0.0211(2) Uani d . . . 1.000000 . .
H H30 0.568029 0.503980 0.882649 0.025000 Uiso calc U . R 1.000000 . .
C C31 0.78810(11) 0.60977(11) 0.82103(7) 0.0205(2) Uani d . . . 1.000000 . .
C C32 0.72073(12) 0.68619(11) 0.85551(7) 0.0214(3) Uani d . . . 1.000000 . .
H H32 0.649831 0.700184 0.846806 0.026000 Uiso calc U . R 1.000000 . .
C C33 0.75429(12) 0.74232(11) 0.90215(8) 0.0233(3) Uani d . . . 1.000000 . .
C C34 0.67847(14) 0.82296(13) 0.93743(9) 0.0315(3) Uani d . . . 1.000000 . .
C C35 0.85734(13) 0.72659(13) 0.91548(8) 0.0275(3) Uani d . . . 1.000000 . .
H H35 0.880243 0.765187 0.947208 0.033000 Uiso calc U . R 1.000000 . .
C C36 0.92635(12) 0.65245(14) 0.88094(9) 0.0300(3) Uani d . . . 1.000000 . .
C C37 1.03974(16) 0.6351(2) 0.89270(13) 0.0498(5) Uani d . . . 1.000000 . .
C C38 0.89264(12) 0.59553(13) 0.83488(8) 0.0266(3) Uani d . . . 1.000000 . .
H H38 0.942051 0.545382 0.812076 0.032000 Uiso calc U . R 1.000000 . .
C C39 0.76902(11) 0.41536(11) 0.78094(7) 0.0198(2) Uani d . . . 1.000000 . .
C C40 0.76963(12) 0.35727(11) 0.85107(7) 0.0228(3) Uani d . . . 1.000000 . .
H H40 0.768582 0.395725 0.889409 0.027000 Uiso calc U . R 1.000000 . .
C C41 0.77174(12) 0.24478(12) 0.86585(8) 0.0248(3) Uani d . . . 1.000000 . .
C C42 0.76808(15) 0.18364(13) 0.94162(9) 0.0324(3) Uani d . . . 1.000000 . .
C C43 0.77309(13) 0.18516(11) 0.81197(8) 0.0255(3) Uani d . . . 1.000000 . .
H H43 0.775394 0.108518 0.822152 0.031000 Uiso calc U . R 1.000000 . .
C C44 0.77098(12) 0.24054(11) 0.74266(8) 0.0237(3) Uani d . . . 1.000000 . .
C C45 0.77392(15) 0.17771(12) 0.68323(9) 0.0323(3) Uani d . . . 1.000000 . .
C C46 0.76907(12) 0.35278(11) 0.72754(7) 0.0220(3) Uani d . . . 1.000000 . .
H H46 0.767747 0.388338 0.679449 0.026000 Uiso calc U . R 1.000000 . .
C C47 0.83698(11) 0.60260(11) 0.68076(7) 0.0205(2) Uani d . . . 1.000000 . .
C C48 0.93818(12) 0.55890(11) 0.64568(8) 0.0229(3) Uani d . . . 1.000000 . .
H H48 0.958605 0.491653 0.669200 0.027000 Uiso calc U . R 1.000000 . .
C C49 1.00998(12) 0.61081(12) 0.57735(8) 0.0259(3) Uani d . . . 1.000000 . .
C C50 1.11816(15) 0.56110(14) 0.54322(10) 0.0364(4) Uani d . . . 1.000000 . .
C C51 0.98319(13) 0.70825(12) 0.54054(8) 0.0274(3) Uani d . . . 1.000000 . .
H H51 1.030883 0.742377 0.493138 0.033000 Uiso calc U . R 1.000000 . .
C C52 0.88478(13) 0.75447(12) 0.57492(8) 0.0251(3) Uani d . . . 1.000000 . .
C C53 0.85248(14) 0.86100(13) 0.53900(9) 0.0327(3) Uani d . . . 1.000000 . .
C C54 0.81464(12) 0.70369(11) 0.64411(8) 0.0228(3) Uani d . . . 1.000000 . .
H H54 0.749342 0.738863 0.667250 0.027000 Uiso calc U . R 1.000000 . .
B B2 0.75414(12) 0.54606(12) 0.76262(8) 0.0194(3) Uani d . . . 1.000000 . .
F F1 0.4229(11) 0.5674(5) 0.6147(4) 0.053(2) Uani d . P . 0.568(19) A 1
F F2 0.4691(10) 0.7282(6) 0.6153(5) 0.058(2) Uani d . P . 0.568(19) A 1
F F3 0.3040(6) 0.6617(13) 0.6783(2) 0.060(3) Uani d . P . 0.568(19) A 1
F F4 0.27408(17) 0.58045(19) 0.94828(9) 0.0521(6) Uani d . P . 0.832(5) B 1
F F5 0.27431(17) 0.41907(18) 0.93148(9) 0.0489(6) Uani d . P . 0.832(5) B 1
F F6 0.39427(12) 0.4721(2) 0.98152(8) 0.0460(6) Uani d . P . 0.832(5) B 1
F F7 0.6960(7) 0.9201(5) 0.8905(3) 0.0572(14) Uani d . P . 0.62(3) C 1
F F8 0.5721(5) 0.7999(6) 0.9519(6) 0.0718(18) Uani d . P . 0.62(3) C 1
F F9 0.6978(7) 0.8465(8) 0.9964(5) 0.0680(18) Uani d . P . 0.62(3) C 1
F F10 1.1204(5) 0.6793(9) 0.8288(4) 0.090(2) Uani d . P . 0.58(2) D 1
F F11 1.0583(6) 0.6866(11) 0.9406(8) 0.088(3) Uani d . P . 0.58(2) D 1
F F12 1.0583(11) 0.5341(9) 0.9072(10) 0.097(3) Uani d . P . 0.58(2) D 1
F F19 1.1030(2) 0.45125(18) 0.55409(18) 0.0504(7) Uani d U P . 0.594(4) E 1
F F20 1.1992(3) 0.5897(6) 0.5607(4) 0.105(2) Uani d U P . 0.594(4) E 1
F F21 1.1419(2) 0.5817(3) 0.46525(13) 0.0553(7) Uani d U P . 0.594(4) E 1
F F22 0.9019(8) 0.8867(8) 0.4667(4) 0.0657(18) Uani d . P . 0.61(2) F 1
F F23 0.7419(4) 0.8623(5) 0.5446(3) 0.0520(13) Uani d . P . 0.61(2) F 1
F F24 0.8700(9) 0.9403(5) 0.5689(5) 0.079(2) Uani d . P . 0.61(2) F 1
F F1A 0.480(3) 0.607(3) 0.5968(12) 0.060(7) Uani d . P . 0.186(16) A 2
F F2A 0.407(4) 0.7328(12) 0.642(2) 0.055(7) Uani d . P . 0.186(16) A 2
F F3A 0.316(3) 0.584(5) 0.667(2) 0.096(15) Uani d . P . 0.186(16) A 2
F F4A 0.3380(15) 0.5882(12) 0.9659(8) 0.0521(6) Uani d . P . 0.090(3) B 2
F F5A 0.2570(15) 0.471(2) 0.9420(9) 0.0489(6) Uani d . P . 0.090(3) B 2
F F6A 0.3927(14) 0.4269(17) 0.9699(9) 0.0460(6) Uani d . P . 0.090(3) B 2
F F7A 0.5717(8) 0.8089(9) 0.9388(6) 0.053(2) Uani d . P . 0.38(3) C 2
F F8A 0.6688(18) 0.8060(18) 1.0102(6) 0.084(4) Uani d . P . 0.38(3) C 2
F F9A 0.7100(14) 0.9215(9) 0.9076(14) 0.101(5) Uani d . P . 0.38(3) C 2
F F10A 1.1198(8) 0.7023(8) 0.8518(12) 0.095(4) Uani d . P . 0.42(2) D 2
F F11A 1.0343(9) 0.6347(16) 0.9664(5) 0.083(3) Uani d . P . 0.42(2) D 2
F F12A 1.0816(8) 0.5386(10) 0.8846(8) 0.063(2) Uani d . P . 0.42(2) D 2
F F19A 1.1419(7) 0.4772(5) 0.5841(6) 0.0504(7) Uani d U P . 0.204(3) E 2
F F20A 1.2123(7) 0.6346(5) 0.5270(5) 0.0322(18) Uani d U P . 0.204(3) E 2
F F21A 1.1325(7) 0.5355(8) 0.4851(4) 0.0553(7) Uani d U P . 0.204(3) E 2
F F22A 0.9305(15) 0.9038(11) 0.4773(10) 0.085(4) Uani d . P . 0.39(2) F 2
F F23A 0.7570(13) 0.8529(10) 0.5260(11) 0.084(3) Uani d . P . 0.39(2) F 2
F F24A 0.8424(12) 0.9350(9) 0.5815(6) 0.072(3) Uani d . P . 0.39(2) F 2
F F1B 0.361(3) 0.5567(9) 0.6435(19) 0.081(9) Uani d . P . 0.255(18) A 3
F F2B 0.4941(8) 0.674(4) 0.5948(10) 0.103(12) Uani d . P . 0.255(18) A 3
F F3B 0.343(2) 0.7107(16) 0.6690(9) 0.049(4) Uani d . P . 0.255(18) A 3
F F4B 0.254(2) 0.531(3) 0.9502(12) 0.0521(6) Uani d . P . 0.075(3) B 3
F F5B 0.3257(19) 0.3949(17) 0.9442(10) 0.0489(6) Uani d . P . 0.075(3) B 3
F F6B 0.3933(13) 0.541(2) 0.9788(8) 0.0460(6) Uani d . P . 0.075(3) B 3
F F19B 1.1192(6) 0.4802(6) 0.5190(6) 0.0504(7) Uani d U P . 0.188(2) E 3
F F20B 1.1743(6) 0.5194(9) 0.6021(4) 0.0389(18) Uani d U P . 0.188(2) E 3
F F21B 1.1900(8) 0.6211(7) 0.4875(4) 0.0553(7) Uani d U P . 0.188(2) E 3
N N1 0.58711(10) 0.97000(9) 0.25074(6) 0.0219(2) Uani d . . . 1.000000 . .
N N2 0.60932(12) 0.80907(10) 0.30594(7) 0.0295(3) Uani d . . . 1.000000 . .
C C1 0.58554(12) 0.99401(11) 0.43128(7) 0.0214(3) Uani d . . . 1.000000 . .
C C2 0.47709(12) 0.94566(11) 0.45080(7) 0.0225(3) Uani d . . . 1.000000 . .
H H2 0.460138 0.908246 0.416356 0.027000 Uiso calc U . R 1.000000 . .
C C3 0.60878(12) 1.05196(11) 0.48268(7) 0.0220(3) Uani d . . . 1.000000 . .
C C4 0.71203(13) 1.11242(12) 0.47255(8) 0.0272(3) Uani d . . . 1.000000 . .
H H4 0.709858 1.148847 0.512050 0.033000 Uiso calc U . R 1.000000 . .
C C5 0.81125(14) 1.12727(13) 0.41773(9) 0.0308(3) Uani d . . . 1.000000 . .
H H5 0.863328 1.175683 0.425017 0.037000 Uiso calc U . R 1.000000 . .
C C6 0.85479(13) 1.08488(13) 0.35028(8) 0.0293(3) Uani d . . . 1.000000 . .
C C7 0.96869(15) 1.11590(17) 0.31075(10) 0.0392(4) Uani d . . . 1.000000 . .
H H7 1.008078 1.164123 0.328372 0.047000 Uiso calc U . R 1.000000 . .
C C8 1.02420(16) 1.07808(19) 0.24729(10) 0.0446(4) Uani d . . . 1.000000 . .
H H8 1.101502 1.098638 0.222603 0.054000 Uiso calc U . R 1.000000 . .
C C9 0.96795(16) 1.01065(18) 0.21961(10) 0.0434(4) Uani d . . . 1.000000 . .
H H9 1.005903 0.984890 0.175648 0.052000 Uiso calc U . R 1.000000 . .
C C10 0.85572(15) 0.98066(15) 0.25629(9) 0.0354(3) Uani d . . . 1.000000 . .
H H10 0.817601 0.934852 0.236160 0.042000 Uiso calc U . R 1.000000 . .
C C11 0.79499(13) 1.01520(13) 0.32258(8) 0.0271(3) Uani d . . . 1.000000 . .
C C12 0.62034(13) 0.91464(11) 0.30731(8) 0.0240(3) Uani d . . . 1.000000 . .
C C13 0.58274(13) 1.08987(11) 0.23763(8) 0.0242(3) Uani d . . . 1.000000 . .
H H13 0.617205 1.114942 0.273149 0.029000 Uiso calc U . R 1.000000 . .
C C14 0.46105(14) 1.12380(13) 0.25711(10) 0.0321(3) Uani d . . . 1.000000 . .
H H14A 0.423813 1.100678 0.223515 0.048000 Uiso calc U . R 1.000000 . .
H H14B 0.459819 1.202685 0.251771 0.048000 Uiso calc U . R 1.000000 . .
H H14C 0.421063 1.089895 0.308618 0.048000 Uiso calc U . R 1.000000 . .
C C15 0.65408(16) 1.14200(13) 0.15990(9) 0.0356(4) Uani d . . . 1.000000 . .
H H15A 0.728601 1.110756 0.149150 0.053000 Uiso calc U . R 1.000000 . .
H H15B 0.662895 1.220110 0.156801 0.053000 Uiso calc U . R 1.000000 . .
H H15C 0.616831 1.128788 0.123537 0.053000 Uiso calc U . R 1.000000 . .
C C16 0.55559(13) 0.89902(12) 0.21173(8) 0.0263(3) Uani d . . . 1.000000 . .
C C17 0.51845(15) 0.93149(14) 0.14377(9) 0.0338(3) Uani d . . . 1.000000 . .
H H17A 0.583027 0.964084 0.101832 0.051000 Uiso calc U . R 1.000000 . .
H H17B 0.459556 0.984202 0.152581 0.051000 Uiso calc U . R 1.000000 . .
H H17C 0.488349 0.867546 0.132189 0.051000 Uiso calc U . R 1.000000 . .
C C18 0.56945(14) 0.79841(12) 0.24669(9) 0.0314(3) Uani d . . . 1.000000 . .
C C19 0.55250(19) 0.69218(14) 0.22688(12) 0.0461(5) Uani d . . . 1.000000 . .
H H19A 0.523980 0.703860 0.183552 0.069000 Uiso calc U . R 1.000000 . .
H H19B 0.497736 0.646182 0.269068 0.069000 Uiso calc U . R 1.000000 . .
H H19C 0.624644 0.656696 0.214996 0.069000 Uiso calc U . R 1.000000 . .
C C20 0.62946(18) 0.71436(13) 0.35939(10) 0.0411(4) Uani d . . . 1.000000 . .
H H20 0.659293 0.656448 0.330528 0.049000 Uiso calc U . R 1.000000 . .
C C21 0.5185(2) 0.67009(16) 0.41701(13) 0.0591(7) Uani d . . . 1.000000 . .
H H21A 0.530747 0.601611 0.447099 0.089000 Uiso calc U . R 1.000000 . .
H H21B 0.462902 0.657780 0.391688 0.089000 Uiso calc U . R 1.000000 . .
H H21C 0.490233 0.722363 0.449337 0.089000 Uiso calc U . R 1.000000 . .
C C22 0.7180(2) 0.74101(17) 0.39441(12) 0.0529(5) Uani d . . . 1.000000 . .
H H22A 0.690093 0.795622 0.424876 0.079000 Uiso calc U . R 1.000000 . .
H H22B 0.787521 0.769283 0.355182 0.079000 Uiso calc U . R 1.000000 . .
H H22C 0.733643 0.675389 0.425829 0.079000 Uiso calc U . R 1.000000 . .
B B1 0.67077(14) 0.97635(13) 0.35769(9) 0.0233(3) Uani d . . . 1.000000 . .
Cl Cl1 0.1530(3) 0.2020(4) 0.8822(2) 0.0779(10) Uani d . P . 0.445(8) G 1
Cl Cl3 0.1291(3) 0.3889(5) 0.76813(16) 0.0795(13) Uani d . P . 0.445(8) G 1
C C55 0.0696(12) 0.3070(14) 0.8538(9) 0.105(5) Uani d . P . 0.445(8) G 1
H H55A -0.002085 0.273740 0.853306 0.126000 Uiso calc U P R 0.445(8) G 1
H H55B 0.050448 0.353195 0.891782 0.126000 Uiso calc U P R 0.445(8) G 1
Cl Cl1A 0.1255(3) 0.1523(5) 0.9064(3) 0.1111(13) Uani d . P . 0.555(8) G 2
Cl Cl2A 0.0997(2) 0.3216(5) 0.78645(19) 0.1008(10) Uani d . P . 0.555(8) G 2
C C55A 0.0893(9) 0.2895(11) 0.8810(6) 0.089(5) Uani d . P . 0.555(8) G 2
H H55C 0.011151 0.299521 0.910843 0.106000 Uiso calc U P R 0.555(8) G 2
H H55D 0.140675 0.338991 0.892180 0.106000 Uiso calc U P R 0.555(8) G 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F13 C42 . 1.312(2) ?
F14 C42 . 1.320(2) ?
F15 C42 . 1.349(2) ?
F16 C45 . 1.329(2) ?
F17 C45 . 1.3340(18) ?
F18 C45 . 1.336(2) ?
C23 C24 . 1.3960(19) ?
C23 C30 . 1.4105(18) ?
C23 B2 . 1.638(2) ?
C24 H24 . 0.950000 ?
C24 C25 . 1.398(2) ?
C25 C26 . 1.499(2) ?
C25 C27 . 1.381(2) ?
C26 F1 . 1.289(5) ?
C26 F2 . 1.352(5) ?
C26 F3 . 1.349(4) ?
C26 F1A . 1.335(16) ?
C26 F2A . 1.206(12) ?
C26 F3A . 1.323(17) ?
C26 F1B . 1.314(13) ?
C26 F2B . 1.335(9) ?
C26 F3B . 1.279(9) ?
C27 H27 . 0.950000 ?
C27 C28 . 1.393(2) ?
C28 C29 . 1.497(2) ?
C28 C30 . 1.3838(19) ?
C29 F4 . 1.347(2) ?
C29 F5 . 1.359(2) ?
C29 F6 . 1.314(2) ?
C29 F4A . 1.390(16) ?
C29 F5A . 1.107(14) ?
C29 F6A . 1.352(19) ?
C29 F4B . 1.17(2) ?
C29 F5B . 1.335(19) ?
C29 F6B . 1.420(19) ?
C30 H30 . 0.950000 ?
C31 C32 . 1.3987(19) ?
C31 C38 . 1.400(2) ?
C31 B2 . 1.642(2) ?
C32 H32 . 0.950000 ?
C32 C33 . 1.3909(19) ?
C33 C34 . 1.495(2) ?
C33 C35 . 1.379(2) ?
C34 F7 . 1.353(6) ?
C34 F8 . 1.289(6) ?
C34 F9 . 1.308(6) ?
C34 F7A . 1.329(8) ?
C34 F8A . 1.339(10) ?
C34 F9A . 1.278(12) ?
C35 H35 . 0.950000 ?
C35 C36 . 1.387(2) ?
C36 C37 . 1.495(2) ?
C36 C38 . 1.389(2) ?
C37 F10 . 1.359(8) ?
C37 F11 . 1.291(5) ?
C37 F12 . 1.284(11) ?
C37 F10A . 1.275(9) ?
C37 F11A . 1.392(7) ?
C37 F12A . 1.335(11) ?
C38 H38 . 0.950000 ?
C39 C40 . 1.4055(19) ?
C39 C46 . 1.4042(18) ?
C39 B2 . 1.637(2) ?
C40 H40 . 0.950000 ?
C40 C41 . 1.393(2) ?
C41 C42 . 1.497(2) ?
C41 C43 . 1.383(2) ?
C43 H43 . 0.950000 ?
C43 C44 . 1.386(2) ?
C44 C45 . 1.496(2) ?
C44 C46 . 1.3900(19) ?
C46 H46 . 0.950000 ?
C47 C48 . 1.3984(19) ?
C47 C54 . 1.3998(19) ?
C47 B2 . 1.6345(19) ?
C48 H48 . 0.950000 ?
C48 C49 . 1.3929(19) ?
C49 C50 . 1.496(2) ?
C49 C51 . 1.384(2) ?
C50 F19 . 1.367(3) ?
C50 F20 . 1.225(3) ?
C50 F21 . 1.408(3) ?
C50 F19A . 1.278(8) ?
C50 F20A . 1.422(8) ?
C50 F21A . 1.179(8) ?
C50 F19B . 1.195(8) ?
C50 F20B . 1.503(7) ?
C50 F21B . 1.287(8) ?
C51 H51 . 0.950000 ?
C51 C52 . 1.384(2) ?
C52 C53 . 1.495(2) ?
C52 C54 . 1.3924(19) ?
C53 F22 . 1.318(8) ?
C53 F23 . 1.344(5) ?
C53 F24 . 1.291(6) ?
C53 F22A . 1.312(13) ?
C53 F23A . 1.288(10) ?
C53 F24A . 1.330(8) ?
C54 H54 . 0.950000 ?
N1 C12 . 1.3418(19) ?
N1 C13 . 1.4863(17) ?
N1 C16 . 1.3936(17) ?
N2 C12 . 1.3445(18) ?
N2 C18 . 1.393(2) ?
N2 C20 . 1.489(2) ?
C1 C2 . 1.399(2) ?
C1 C3 . 1.4241(19) ?
C1 B1 . 1.546(2) ?
C2 H2 . 0.950000 ?
C2 C3 2_676 1.4051(19) ?
C3 C4 . 1.441(2) ?
C4 H4 . 0.950000 ?
C4 C5 . 1.350(2) ?
C5 H5 . 0.950000 ?
C5 C6 . 1.445(2) ?
C6 C7 . 1.412(2) ?
C6 C11 . 1.422(2) ?
C7 H7 . 0.950000 ?
C7 C8 . 1.377(3) ?
C8 H8 . 0.950000 ?
C8 C9 . 1.375(3) ?
C9 H9 . 0.950000 ?
C9 C10 . 1.382(2) ?
C10 H10 . 0.950000 ?
C10 C11 . 1.417(2) ?
C11 B1 . 1.532(2) ?
C12 B1 . 1.605(2) ?
C13 H13 . 1.000000 ?
C13 C14 . 1.520(2) ?
C13 C15 . 1.517(2) ?
C14 H14A . 0.980000 ?
C14 H14B . 0.980000 ?
C14 H14C . 0.980000 ?
C15 H15A . 0.980000 ?
C15 H15B . 0.980000 ?
C15 H15C . 0.980000 ?
C16 C17 . 1.490(2) ?
C16 C18 . 1.351(2) ?
C17 H17A . 0.980000 ?
C17 H17B . 0.980000 ?
C17 H17C . 0.980000 ?
C18 C19 . 1.491(2) ?
C19 H19A . 0.980000 ?
C19 H19B . 0.980000 ?
C19 H19C . 0.980000 ?
C20 H20 . 1.000000 ?
C20 C21 . 1.522(3) ?
C20 C22 . 1.514(3) ?
C21 H21A . 0.980000 ?
C21 H21B . 0.980000 ?
C21 H21C . 0.980000 ?
C22 H22A . 0.980000 ?
C22 H22B . 0.980000 ?
C22 H22C . 0.980000 ?
Cl1 C55 . 1.771(17) ?
Cl3 C55 . 1.724(16) ?
C55 H55A . 0.990000 ?
C55 H55B . 0.990000 ?
Cl1A C55A . 1.793(14) ?
Cl2A C55A . 1.746(11) ?
C55A H55C . 0.990000 ?
C55A H55D . 0.990000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C24 C23 C30 . . 115.65(12) ?
C24 C23 B2 . . 126.27(12) ?
C30 C23 B2 . . 118.04(12) ?
C23 C24 H24 . . 119.000000 ?
C23 C24 C25 . . 121.98(13) ?
C25 C24 H24 . . 119.000000 ?
C24 C25 C26 . . 119.45(13) ?
C27 C25 C24 . . 121.32(13) ?
C27 C25 C26 . . 119.23(13) ?
F1 C26 C25 . . 113.5(3) ?
F1 C26 F2 . . 106.3(3) ?
F1 C26 F3 . . 107.3(3) ?
F2 C26 C25 . . 111.4(2) ?
F3 C26 C25 . . 113.3(2) ?
F3 C26 F2 . . 104.4(3) ?
F1A C26 C25 . . 110.5(6) ?
F2A C26 C25 . . 115.0(5) ?
F2A C26 F1A . . 105.7(12) ?
F2A C26 F3A . . 111.9(12) ?
F3A C26 C25 . . 110.9(7) ?
F3A C26 F1A . . 102.0(17) ?
F1B C26 C25 . . 111.1(7) ?
F1B C26 F2B . . 105.1(12) ?
F2B C26 C25 . . 113.7(5) ?
F3B C26 C25 . . 113.0(4) ?
F3B C26 F1B . . 106.7(8) ?
F3B C26 F2B . . 106.7(10) ?
C25 C27 H27 . . 121.200000 ?
C25 C27 C28 . . 117.66(13) ?
C28 C27 H27 . . 121.200000 ?
C27 C28 C29 . . 118.52(13) ?
C30 C28 C27 . . 121.09(13) ?
C30 C28 C29 . . 120.38(13) ?
F4 C29 C28 . . 111.83(15) ?
F4 C29 F5 . . 102.94(16) ?
F5 C29 C28 . . 110.57(14) ?
F6 C29 C28 . . 114.21(13) ?
F6 C29 F4 . . 108.60(17) ?
F6 C29 F5 . . 108.01(17) ?
F4A C29 C28 . . 108.2(6) ?
F5A C29 C28 . . 125.2(8) ?
F5A C29 F4A . . 105.1(13) ?
F5A C29 F6A . . 104.8(13) ?
F6A C29 C28 . . 109.2(7) ?
F6A C29 F4A . . 101.9(10) ?
F4B C29 C28 . . 126.3(11) ?
F4B C29 F5B . . 100.7(16) ?
F4B C29 F6B . . 99.2(16) ?
F5B C29 C28 . . 109.4(8) ?
F5B C29 F6B . . 114.2(12) ?
F6B C29 C28 . . 107.0(6) ?
C23 C30 H30 . . 118.900000 ?
C28 C30 C23 . . 122.23(13) ?
C28 C30 H30 . . 118.900000 ?
C32 C31 C38 . . 115.74(12) ?
C32 C31 B2 . . 123.48(12) ?
C38 C31 B2 . . 120.62(12) ?
C31 C32 H32 . . 119.000000 ?
C33 C32 C31 . . 122.07(13) ?
C33 C32 H32 . . 119.000000 ?
C32 C33 C34 . . 119.54(13) ?
C35 C33 C32 . . 121.27(13) ?
C35 C33 C34 . . 119.17(13) ?
F7 C34 C33 . . 110.1(4) ?
F8 C34 C33 . . 114.4(3) ?
F8 C34 F7 . . 104.3(5) ?
F8 C34 F9 . . 109.3(5) ?
F9 C34 C33 . . 115.1(3) ?
F9 C34 F7 . . 102.3(5) ?
F7A C34 C33 . . 113.1(4) ?
F7A C34 F8A . . 101.4(10) ?
F8A C34 C33 . . 109.5(5) ?
F9A C34 C33 . . 114.2(7) ?
F9A C34 F7A . . 107.9(10) ?
F9A C34 F8A . . 109.8(7) ?
C33 C35 H35 . . 121.200000 ?
C33 C35 C36 . . 117.67(13) ?
C36 C35 H35 . . 121.200000 ?
C35 C36 C37 . . 119.15(14) ?
C35 C36 C38 . . 121.20(14) ?
C38 C36 C37 . . 119.65(15) ?
F10 C37 C36 . . 108.7(3) ?
F11 C37 C36 . . 113.9(3) ?
F11 C37 F10 . . 102.9(5) ?
F12 C37 C36 . . 111.6(4) ?
F12 C37 F10 . . 107.0(7) ?
F12 C37 F11 . . 112.2(6) ?
F10A C37 C36 . . 116.7(5) ?
F10A C37 F11A . . 107.2(6) ?
F10A C37 F12A . . 104.0(8) ?
F11A C37 C36 . . 111.0(4) ?
F12A C37 C36 . . 115.6(4) ?
F12A C37 F11A . . 100.9(8) ?
C31 C38 H38 . . 119.000000 ?
C36 C38 C31 . . 122.03(14) ?
C36 C38 H38 . . 119.000000 ?
C40 C39 B2 . . 123.92(12) ?
C46 C39 C40 . . 115.77(12) ?
C46 C39 B2 . . 119.94(12) ?
C39 C40 H40 . . 119.100000 ?
C41 C40 C39 . . 121.74(13) ?
C41 C40 H40 . . 119.100000 ?
C40 C41 C42 . . 121.18(13) ?
C43 C41 C40 . . 121.31(13) ?
C43 C41 C42 . . 117.46(13) ?
F13 C42 F14 . . 109.98(15) ?
F13 C42 F15 . . 105.00(15) ?
F13 C42 C41 . . 113.57(13) ?
F14 C42 F15 . . 103.09(15) ?
F14 C42 C41 . . 112.25(14) ?
F15 C42 C41 . . 112.22(14) ?
C41 C43 H43 . . 121.000000 ?
C41 C43 C44 . . 118.01(13) ?
C44 C43 H43 . . 121.000000 ?
C43 C44 C45 . . 118.89(13) ?
C43 C44 C46 . . 120.94(13) ?
C46 C44 C45 . . 120.15(13) ?
F16 C45 F17 . . 106.35(14) ?
F16 C45 F18 . . 106.31(14) ?
F16 C45 C44 . . 112.41(14) ?
F17 C45 F18 . . 106.10(15) ?
F17 C45 C44 . . 112.80(13) ?
F18 C45 C44 . . 112.37(14) ?
C39 C46 H46 . . 118.900000 ?
C44 C46 C39 . . 122.21(13) ?
C44 C46 H46 . . 118.900000 ?
C48 C47 C54 . . 115.67(12) ?
C48 C47 B2 . . 123.03(12) ?
C54 C47 B2 . . 121.10(12) ?
C47 C48 H48 . . 119.000000 ?
C49 C48 C47 . . 122.10(13) ?
C49 C48 H48 . . 119.000000 ?
C48 C49 C50 . . 119.66(14) ?
C51 C49 C48 . . 121.05(14) ?
C51 C49 C50 . . 119.29(13) ?
C49 C50 F20B . . 109.6(3) ?
F19 C50 C49 . . 110.67(15) ?
F19 C50 F21 . . 96.9(2) ?
F20 C50 C49 . . 114.4(2) ?
F20 C50 F19 . . 113.4(4) ?
F20 C50 F21 . . 110.4(4) ?
F21 C50 C49 . . 109.72(17) ?
F19A C50 C49 . . 115.2(3) ?
F19A C50 F20A . . 104.4(6) ?
F20A C50 C49 . . 111.2(4) ?
F21A C50 C49 . . 119.2(4) ?
F21A C50 F19A . . 103.9(6) ?
F21A C50 F20A . . 101.0(6) ?
F19B C50 C49 . . 121.6(4) ?
F19B C50 F20B . . 98.0(6) ?
F19B C50 F21B . . 99.8(6) ?
F21B C50 C49 . . 116.7(3) ?
F21B C50 F20B . . 109.2(6) ?
C49 C51 H51 . . 121.000000 ?
C49 C51 C52 . . 117.96(13) ?
C52 C51 H51 . . 121.000000 ?
C51 C52 C53 . . 120.62(13) ?
C51 C52 C54 . . 120.82(14) ?
C54 C52 C53 . . 118.56(14) ?
F22 C53 C52 . . 113.9(4) ?
F22 C53 F23 . . 103.3(4) ?
F23 C53 C52 . . 112.4(3) ?
F24 C53 C52 . . 113.3(3) ?
F24 C53 F22 . . 108.5(5) ?
F24 C53 F23 . . 104.7(5) ?
F22A C53 C52 . . 112.1(6) ?
F22A C53 F24A . . 103.9(9) ?
F23A C53 C52 . . 111.6(5) ?
F23A C53 F22A . . 109.9(7) ?
F23A C53 F24A . . 106.8(9) ?
F24A C53 C52 . . 112.1(5) ?
C47 C54 H54 . . 118.900000 ?
C52 C54 C47 . . 122.29(13) ?
C52 C54 H54 . . 118.900000 ?
C23 B2 C31 . . 110.26(11) ?
C39 B2 C23 . . 104.13(10) ?
C39 B2 C31 . . 112.94(11) ?
C47 B2 C23 . . 113.15(11) ?
C47 B2 C31 . . 104.69(10) ?
C47 B2 C39 . . 111.89(11) ?
C12 N1 C13 . . 121.62(11) ?
C12 N1 C16 . . 110.26(12) ?
C16 N1 C13 . . 128.08(12) ?
C12 N2 C18 . . 109.29(13) ?
C12 N2 C20 . . 127.91(15) ?
C18 N2 C20 . . 122.73(14) ?
C2 C1 C3 . . 116.74(12) ?
C2 C1 B1 . . 117.46(12) ?
C3 C1 B1 . . 125.76(13) ?
C1 C2 H2 . . 117.400000 ?
C1 C2 C3 . 2_676 125.17(12) ?
C3 C2 H2 2_676 . 117.400000 ?
C1 C3 C4 . . 126.31(13) ?
C2 C3 C1 2_676 . 118.07(13) ?
C2 C3 C4 2_676 . 115.59(12) ?
C3 C4 H4 . . 113.800000 ?
C5 C4 C3 . . 132.39(14) ?
C5 C4 H4 . . 113.800000 ?
C4 C5 H5 . . 113.300000 ?
C4 C5 C6 . . 133.39(15) ?
C6 C5 H5 . . 113.300000 ?
C7 C6 C5 . . 114.63(15) ?
C7 C6 C11 . . 119.04(15) ?
C11 C6 C5 . . 126.31(14) ?
C6 C7 H7 . . 119.100000 ?
C8 C7 C6 . . 121.72(18) ?
C8 C7 H7 . . 119.100000 ?
C7 C8 H8 . . 119.900000 ?
C9 C8 C7 . . 120.13(17) ?
C9 C8 H8 . . 119.900000 ?
C8 C9 H9 . . 120.300000 ?
C8 C9 C10 . . 119.43(17) ?
C10 C9 H9 . . 120.300000 ?
C9 C10 H10 . . 118.500000 ?
C9 C10 C11 . . 122.92(17) ?
C11 C10 H10 . . 118.500000 ?
C6 C11 B1 . . 125.50(13) ?
C10 C11 C6 . . 116.73(14) ?
C10 C11 B1 . . 117.77(14) ?
N1 C12 N2 . . 106.83(13) ?
N1 C12 B1 . . 120.95(12) ?
N2 C12 B1 . . 132.05(13) ?
N1 C13 H13 . . 106.700000 ?
N1 C13 C14 . . 110.65(12) ?
N1 C13 C15 . . 111.78(12) ?
C14 C13 H13 . . 106.700000 ?
C15 C13 H13 . . 106.700000 ?
C15 C13 C14 . . 113.87(14) ?
C13 C14 H14A . . 109.500000 ?
C13 C14 H14B . . 109.500000 ?
C13 C14 H14C . . 109.500000 ?
H14A C14 H14B . . 109.500000 ?
H14A C14 H14C . . 109.500000 ?
H14B C14 H14C . . 109.500000 ?
C13 C15 H15A . . 109.500000 ?
C13 C15 H15B . . 109.500000 ?
C13 C15 H15C . . 109.500000 ?
H15A C15 H15B . . 109.500000 ?
H15A C15 H15C . . 109.500000 ?
H15B C15 H15C . . 109.500000 ?
N1 C16 C17 . . 125.37(13) ?
C18 C16 N1 . . 106.06(14) ?
C18 C16 C17 . . 128.54(14) ?
C16 C17 H17A . . 109.500000 ?
C16 C17 H17B . . 109.500000 ?
C16 C17 H17C . . 109.500000 ?
H17A C17 H17B . . 109.500000 ?
H17A C17 H17C . . 109.500000 ?
H17B C17 H17C . . 109.500000 ?
N2 C18 C19 . . 123.41(16) ?
C16 C18 N2 . . 107.55(13) ?
C16 C18 C19 . . 128.97(17) ?
C18 C19 H19A . . 109.500000 ?
C18 C19 H19B . . 109.500000 ?
C18 C19 H19C . . 109.500000 ?
H19A C19 H19B . . 109.500000 ?
H19A C19 H19C . . 109.500000 ?
H19B C19 H19C . . 109.500000 ?
N2 C20 H20 . . 107.300000 ?
N2 C20 C21 . . 110.17(17) ?
N2 C20 C22 . . 111.83(15) ?
C21 C20 H20 . . 107.300000 ?
C22 C20 H20 . . 107.300000 ?
C22 C20 C21 . . 112.60(19) ?
C20 C21 H21A . . 109.500000 ?
C20 C21 H21B . . 109.500000 ?
C20 C21 H21C . . 109.500000 ?
H21A C21 H21B . . 109.500000 ?
H21A C21 H21C . . 109.500000 ?
H21B C21 H21C . . 109.500000 ?
C20 C22 H22A . . 109.500000 ?
C20 C22 H22B . . 109.500000 ?
C20 C22 H22C . . 109.500000 ?
H22A C22 H22B . . 109.500000 ?
H22A C22 H22C . . 109.500000 ?
H22B C22 H22C . . 109.500000 ?
C1 B1 C12 . . 115.58(13) ?
C11 B1 C1 . . 129.90(13) ?
C11 B1 C12 . . 114.39(12) ?
Cl1 C55 H55A . . 108.200000 ?
Cl1 C55 H55B . . 108.200000 ?
Cl3 C55 Cl1 . . 116.4(7) ?
Cl3 C55 H55A . . 108.200000 ?
Cl3 C55 H55B . . 108.200000 ?
H55A C55 H55B . . 107.300000 ?
Cl1A C55A H55C . . 109.500000 ?
Cl1A C55A H55D . . 109.500000 ?
Cl2A C55A Cl1A . . 110.9(5) ?
Cl2A C55A H55C . . 109.500000 ?
Cl2A C55A H55D . . 109.500000 ?
H55C C55A H55D . . 108.000000 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C23 C24 C25 C26 . . . . 177.49(13) ?
C23 C24 C25 C27 . . . . -1.7(2) ?
C24 C23 C30 C28 . . . . -2.27(19) ?
C24 C23 B2 C31 . . . . 130.33(13) ?
C24 C23 B2 C39 . . . . -108.24(14) ?
C24 C23 B2 C47 . . . . 13.47(18) ?
C24 C25 C26 F1 . . . . 70.5(7) ?
C24 C25 C26 F2 . . . . -49.5(7) ?
C24 C25 C26 F3 . . . . -166.9(8) ?
C24 C25 C26 F1A . . . . 31.(2) ?
C24 C25 C26 F2A . . . . -88.(3) ?
C24 C25 C26 F3A . . . . 144.(3) ?
C24 C25 C26 F1B . . . . 109.(2) ?
C24 C25 C26 F2B . . . . -9.(3) ?
C24 C25 C26 F3B . . . . -131.0(16) ?
C24 C25 C27 C28 . . . . -0.8(2) ?
C25 C27 C28 C29 . . . . -177.14(13) ?
C25 C27 C28 C30 . . . . 1.7(2) ?
C26 C25 C27 C28 . . . . 179.94(13) ?
C27 C25 C26 F1 . . . . -110.3(7) ?
C27 C25 C26 F2 . . . . 129.8(7) ?
C27 C25 C26 F3 . . . . 12.4(8) ?
C27 C25 C26 F1A . . . . -149.(2) ?
C27 C25 C26 F2A . . . . 91.(3) ?
C27 C25 C26 F3A . . . . -37.(3) ?
C27 C25 C26 F1B . . . . -72.(2) ?
C27 C25 C26 F2B . . . . 170.(3) ?
C27 C25 C26 F3B . . . . 48.3(16) ?
C27 C28 C29 F4 . . . . -54.4(2) ?
C27 C28 C29 F5 . . . . 59.7(2) ?
C27 C28 C29 F6 . . . . -178.26(18) ?
C27 C28 C29 F4A . . . . -98.1(9) ?
C27 C28 C29 F5A . . . . 26.5(17) ?
C27 C28 C29 F6A . . . . 151.8(9) ?
C27 C28 C29 F4B . . . . -24.(2) ?
C27 C28 C29 F5B . . . . 95.8(12) ?
C27 C28 C29 F6B . . . . -140.0(11) ?
C27 C28 C30 C23 . . . . -0.2(2) ?
C29 C28 C30 C23 . . . . 178.69(13) ?
C30 C23 C24 C25 . . . . 3.20(19) ?
C30 C23 B2 C31 . . . . -52.20(15) ?
C30 C23 B2 C39 . . . . 69.23(14) ?
C30 C23 B2 C47 . . . . -169.06(11) ?
C30 C28 C29 F4 . . . . 126.70(18) ?
C30 C28 C29 F5 . . . . -119.21(18) ?
C30 C28 C29 F6 . . . . 2.9(2) ?
C30 C28 C29 F4A . . . . 83.0(9) ?
C30 C28 C29 F5A . . . . -152.3(17) ?
C30 C28 C29 F6A . . . . -27.1(9) ?
C30 C28 C29 F4B . . . . 157.(2) ?
C30 C28 C29 F5B . . . . -83.1(12) ?
C30 C28 C29 F6B . . . . 41.1(11) ?
C31 C32 C33 C34 . . . . -179.95(13) ?
C31 C32 C33 C35 . . . . 1.3(2) ?
C32 C31 C38 C36 . . . . 1.0(2) ?
C32 C31 B2 C23 . . . . -16.43(17) ?
C32 C31 B2 C39 . . . . -132.46(13) ?
C32 C31 B2 C47 . . . . 105.58(14) ?
C32 C33 C34 F7 . . . . -85.3(4) ?
C32 C33 C34 F8 . . . . 31.8(6) ?
C32 C33 C34 F9 . . . . 159.7(6) ?
C32 C33 C34 F7A . . . . 19.8(6) ?
C32 C33 C34 F8A . . . . 132.1(13) ?
C32 C33 C34 F9A . . . . -104.2(14) ?
C32 C33 C35 C36 . . . . -0.2(2) ?
C33 C35 C36 C37 . . . . 178.61(17) ?
C33 C35 C36 C38 . . . . -0.4(2) ?
C34 C33 C35 C36 . . . . -178.99(15) ?
C35 C33 C34 F7 . . . . 93.5(4) ?
C35 C33 C34 F8 . . . . -149.4(6) ?
C35 C33 C34 F9 . . . . -21.5(6) ?
C35 C33 C34 F7A . . . . -161.5(6) ?
C35 C33 C34 F8A . . . . -49.1(13) ?
C35 C33 C34 F9A . . . . 74.5(14) ?
C35 C36 C37 F10 . . . . -108.4(5) ?
C35 C36 C37 F11 . . . . 5.7(9) ?
C35 C36 C37 F12 . . . . 133.9(9) ?
C35 C36 C37 F10A . . . . -83.0(11) ?
C35 C36 C37 F11A . . . . 40.2(9) ?
C35 C36 C37 F12A . . . . 154.3(7) ?
C35 C36 C38 C31 . . . . 0.0(3) ?
C37 C36 C38 C31 . . . . -179.03(17) ?
C38 C31 C32 C33 . . . . -1.6(2) ?
C38 C31 B2 C23 . . . . 168.36(12) ?
C38 C31 B2 C39 . . . . 52.34(17) ?
C38 C31 B2 C47 . . . . -69.63(16) ?
C38 C36 C37 F10 . . . . 70.7(5) ?
C38 C36 C37 F11 . . . . -175.3(9) ?
C38 C36 C37 F12 . . . . -47.1(9) ?
C38 C36 C37 F10A . . . . 96.0(11) ?
C38 C36 C37 F11A . . . . -140.8(9) ?
C38 C36 C37 F12A . . . . -26.7(7) ?
C39 C40 C41 C42 . . . . -177.73(14) ?
C39 C40 C41 C43 . . . . -0.1(2) ?
C40 C39 C46 C44 . . . . -0.8(2) ?
C40 C39 B2 C23 . . . . -97.57(14) ?
C40 C39 B2 C31 . . . . 22.06(18) ?
C40 C39 B2 C47 . . . . 139.89(13) ?
C40 C41 C42 F13 . . . . -21.7(2) ?
C40 C41 C42 F14 . . . . 103.87(18) ?
C40 C41 C42 F15 . . . . -140.57(16) ?
C40 C41 C43 C44 . . . . -0.7(2) ?
C41 C43 C44 C45 . . . . 179.21(14) ?
C41 C43 C44 C46 . . . . 0.8(2) ?
C42 C41 C43 C44 . . . . 176.96(14) ?
C43 C41 C42 F13 . . . . 160.64(15) ?
C43 C41 C42 F14 . . . . -73.8(2) ?
C43 C41 C42 F15 . . . . 41.7(2) ?
C43 C44 C45 F16 . . . . -95.84(17) ?
C43 C44 C45 F17 . . . . 24.4(2) ?
C43 C44 C45 F18 . . . . 144.28(15) ?
C43 C44 C46 C39 . . . . -0.1(2) ?
C45 C44 C46 C39 . . . . -178.44(14) ?
C46 C39 C40 C41 . . . . 0.9(2) ?
C46 C39 B2 C23 . . . . 75.08(14) ?
C46 C39 B2 C31 . . . . -165.30(12) ?
C46 C39 B2 C47 . . . . -47.47(16) ?
C46 C44 C45 F16 . . . . 82.55(19) ?
C46 C44 C45 F17 . . . . -157.21(15) ?
C46 C44 C45 F18 . . . . -37.3(2) ?
C47 C48 C49 C50 . . . . 178.87(14) ?
C47 C48 C49 C51 . . . . -0.8(2) ?
C48 C47 C54 C52 . . . . 3.9(2) ?
C48 C47 B2 C23 . . . . -142.88(13) ?
C48 C47 B2 C31 . . . . 97.02(14) ?
C48 C47 B2 C39 . . . . -25.63(17) ?
C48 C49 C50 F19 . . . . 39.2(3) ?
C48 C49 C50 F20 . . . . -90.4(5) ?
C48 C49 C50 F21 . . . . 144.9(2) ?
C48 C49 C50 F19A . . . . -6.4(7) ?
C48 C49 C50 F20A . . . . -125.0(4) ?
C48 C49 C50 F21A . . . . 118.2(6) ?
C48 C49 C50 F19B . . . . 70.0(7) ?
C48 C49 C50 F20B . . . . -43.1(5) ?
C48 C49 C50 F21B . . . . -167.8(7) ?
C48 C49 C51 C52 . . . . 2.2(2) ?
C49 C51 C52 C53 . . . . 178.47(14) ?
C49 C51 C52 C54 . . . . -0.6(2) ?
C50 C49 C51 C52 . . . . -177.41(15) ?
C51 C49 C50 F19 . . . . -141.2(2) ?
C51 C49 C50 F20 . . . . 89.3(5) ?
C51 C49 C50 F21 . . . . -35.4(3) ?
C51 C49 C50 F19A . . . . 173.2(7) ?
C51 C49 C50 F20A . . . . 54.7(5) ?
C51 C49 C50 F21A . . . . -62.2(6) ?
C51 C49 C50 F19B . . . . -110.4(6) ?
C51 C49 C50 F20B . . . . 136.5(5) ?
C51 C49 C50 F21B . . . . 11.8(7) ?
C51 C52 C53 F22 . . . . 20.5(5) ?
C51 C52 C53 F23 . . . . 137.5(4) ?
C51 C52 C53 F24 . . . . -104.1(6) ?
C51 C52 C53 F22A . . . . -4.4(13) ?
C51 C52 C53 F23A . . . . 119.3(11) ?
C51 C52 C53 F24A . . . . -120.8(7) ?
C51 C52 C54 C47 . . . . -2.6(2) ?
C53 C52 C54 C47 . . . . 178.31(13) ?
C54 C47 C48 C49 . . . . -2.3(2) ?
C54 C47 B2 C23 . . . . 42.52(17) ?
C54 C47 B2 C31 . . . . -77.58(15) ?
C54 C47 B2 C39 . . . . 159.77(12) ?
C54 C52 C53 F22 . . . . -160.5(5) ?
C54 C52 C53 F23 . . . . -43.4(4) ?
C54 C52 C53 F24 . . . . 74.9(6) ?
C54 C52 C53 F22A . . . . 174.7(12) ?
C54 C52 C53 F23A . . . . -61.6(11) ?
C54 C52 C53 F24A . . . . 58.2(7) ?
B2 C23 C24 C25 . . . . -179.28(12) ?
B2 C23 C30 C28 . . . . 180.00(12) ?
B2 C31 C32 C33 . . . . -177.05(12) ?
B2 C31 C38 C36 . . . . 176.58(14) ?
B2 C39 C40 C41 . . . . 173.77(13) ?
B2 C39 C46 C44 . . . . -173.97(13) ?
B2 C47 C48 C49 . . . . -177.14(13) ?
B2 C47 C54 C52 . . . . 178.93(12) ?
N1 C12 B1 C1 . . . . 96.48(16) ?
N1 C12 B1 C11 . . . . -79.74(17) ?
N1 C16 C18 N2 . . . . -0.22(17) ?
N1 C16 C18 C19 . . . . -177.45(17) ?
N2 C12 B1 C1 . . . . -88.92(19) ?
N2 C12 B1 C11 . . . . 94.86(19) ?
C1 C3 C4 C5 . . . . -3.3(3) ?
C2 C1 C3 C2 . . . 2_676 1.3(2) ?
C2 C1 C3 C4 . . . . -176.62(14) ?
C2 C1 B1 C11 . . . . -178.04(14) ?
C2 C1 B1 C12 . . . . 6.44(18) ?
C2 C3 C4 C5 2_676 . . . 178.74(17) ?
C3 C1 C2 C3 . . . 2_676 -1.4(2) ?
C3 C1 B1 C11 . . . . -0.6(2) ?
C3 C1 B1 C12 . . . . -176.09(13) ?
C3 C4 C5 C6 . . . . -3.6(3) ?
C4 C5 C6 C7 . . . . -175.29(19) ?
C4 C5 C6 C11 . . . . 3.3(3) ?
C5 C6 C7 C8 . . . . 176.85(17) ?
C5 C6 C11 C10 . . . . -178.01(16) ?
C5 C6 C11 B1 . . . . 3.0(3) ?
C6 C7 C8 C9 . . . . 1.8(3) ?
C6 C11 B1 C1 . . . . -5.2(3) ?
C6 C11 B1 C12 . . . . 170.36(14) ?
C7 C6 C11 C10 . . . . 0.5(2) ?
C7 C6 C11 B1 . . . . -178.46(15) ?
C7 C8 C9 C10 . . . . -0.5(3) ?
C8 C9 C10 C11 . . . . -0.9(3) ?
C9 C10 C11 C6 . . . . 0.8(3) ?
C9 C10 C11 B1 . . . . 179.87(17) ?
C10 C11 B1 C1 . . . . 175.86(15) ?
C10 C11 B1 C12 . . . . -8.6(2) ?
C11 C6 C7 C8 . . . . -1.8(3) ?
C12 N1 C13 C14 . . . . -108.64(15) ?
C12 N1 C13 C15 . . . . 123.31(15) ?
C12 N1 C16 C17 . . . . -177.45(14) ?
C12 N1 C16 C18 . . . . 0.63(17) ?
C12 N2 C18 C16 . . . . -0.26(18) ?
C12 N2 C18 C19 . . . . 177.16(16) ?
C12 N2 C20 C21 . . . . 96.9(2) ?
C12 N2 C20 C22 . . . . -29.1(2) ?
C13 N1 C12 N2 . . . . 176.93(12) ?
C13 N1 C12 B1 . . . . -7.3(2) ?
C13 N1 C16 C17 . . . . 5.0(2) ?
C13 N1 C16 C18 . . . . -176.90(13) ?
C16 N1 C12 N2 . . . . -0.79(16) ?
C16 N1 C12 B1 . . . . 175.03(12) ?
C16 N1 C13 C14 . . . . 68.64(18) ?
C16 N1 C13 C15 . . . . -59.41(19) ?
C17 C16 C18 N2 . . . . 177.78(15) ?
C17 C16 C18 C19 . . . . 0.6(3) ?
C18 N2 C12 N1 . . . . 0.64(17) ?
C18 N2 C12 B1 . . . . -174.52(15) ?
C18 N2 C20 C21 . . . . -79.9(2) ?
C18 N2 C20 C22 . . . . 154.04(16) ?
C20 N2 C12 N1 . . . . -176.54(15) ?
C20 N2 C12 B1 . . . . 8.3(3) ?
C20 N2 C18 C16 . . . . 177.10(15) ?
C20 N2 C18 C19 . . . . -5.5(2) ?
B1 C1 C2 C3 . . . 2_676 176.25(13) ?
B1 C1 C3 C2 . . . 2_676 -176.14(13) ?
B1 C1 C3 C4 . . . . 5.9(2) ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4Cl
_database_code_depnum_ccdc_archive 'CCDC 2344136'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie '
;University of Virginia
United States of America
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_audit_creation_date             2024-02-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H54 B2 Cl2 N4'
_chemical_formula_sum            'C44 H54 B2 Cl2 N4'
_chemical_formula_weight         731.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   11.2159(11)
_cell_length_b                   11.9173(12)
_cell_length_c                   15.0102(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.326(3)
_cell_angle_gamma                90
_cell_volume                     2006.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7630
_cell_measurement_temperature    99.98
_cell_measurement_theta_max      30.989
_cell_measurement_theta_min      2.273
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.5647
_exptl_absorpt_correction_T_min  0.5174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0476 before and 0.0419 after correction.
The Ratio of minimum to maximum transmission is 0.9162.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             780
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 1.00 0.2310
-1.00 1.00 -1.00 0.1420
1.00 0.00 0.00 0.3060
-1.00 0.00 0.00 0.1670
1.00 0.00 1.00 0.3020
-1.00 0.00 -1.00 0.1750
0.00 0.00 -1.00 0.0940
0.00 0.00 1.00 0.1130
-1.00 0.00 1.00 0.1040
1.00 0.00 -1.00 0.1910
-1.00 -1.00 -1.00 0.1600
1.00 1.00 1.00 0.2660
0.00 -1.00 -1.00 0.1070
0.00 1.00 1.00 0.1220
-1.00 1.00 1.00 0.1230
1.00 -1.00 -1.00 0.1610
-1.00 -1.00 0.00 0.1350
0.00 -1.00 0.00 0.0970
0.00 1.00 0.00 0.0990
-1.00 1.00 0.00 0.1490
1.00 -1.00 0.00 0.2150
-1.00 -1.00 1.00 0.0830
1.00 1.00 -1.00 0.1620
0.00 1.00 -1.00 0.0940
0.00 -1.00 1.00 0.0660

_exptl_crystal_size_max          0.611
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.198
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns.reduction_process narrow-frame
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27359
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.015
_diffrn_reflns_theta_min         2.182
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'Photon III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa four--circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'one pinhole collimator 0.8 mm'
_diffrn_radiation_monochromator  'HELIOS double bounce multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5125
_reflns_number_total             6397
_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.bruker_data_scaling   
'SADABS--2016/2 -- Bruker AXS area detector scaling and absorption correction'
_computing.cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing.data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing.structure_refinement  'SHELXL--2018/3 (Sheldrick, 2018)'
_computing.structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Instrument Service V6.2.14'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         6397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.028
_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)+(0.0496P)²+0.7838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1038
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C8(H8), C7(H7), C5(H5), C4(H4), C2(H2)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C21(H21A,H21B,
 H21C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.48082(11) 0.65433(10) 0.66300(8) 0.0125(2) Uani 1 1 d . . . . .
C12 C 0.34569(10) 0.64067(8) 0.70516(7) 0.01134(19) Uani 1 1 d . . . . .
C16 C 0.19045(10) 0.60915(9) 0.79749(7) 0.0131(2) Uani 1 1 d . . . . .
C18 C 0.14812(10) 0.60197(9) 0.71257(7) 0.0142(2) Uani 1 1 d . . . . .
C13 C 0.38791(10) 0.67264(9) 0.86696(7) 0.0133(2) Uani 1 1 d . . . . .
H13 H 0.469709 0.684466 0.842509 0.016 Uiso 1 1 calc R U . . .
C15 C 0.39909(11) 0.58395(10) 0.93957(8) 0.0185(2) Uani 1 1 d . . . . .
H15A H 0.323151 0.577336 0.971117 0.028 Uiso 1 1 calc R U . . .
H15B H 0.461938 0.605845 0.981736 0.028 Uiso 1 1 calc R U . . .
H15C H 0.419374 0.511585 0.912598 0.028 Uiso 1 1 calc R U . . .
C14 C 0.34548(12) 0.78642(10) 0.90187(8) 0.0194(2) Uani 1 1 d . . . . .
H14A H 0.335870 0.838623 0.851897 0.029 Uiso 1 1 calc R U . . .
H14B H 0.404505 0.816378 0.943977 0.029 Uiso 1 1 calc R U . . .
H14C H 0.268895 0.777115 0.932097 0.029 Uiso 1 1 calc R U . . .
C20 C 0.23503(11) 0.65649(10) 0.56054(7) 0.0147(2) Uani 1 1 d . . . . .
H20 H 0.316999 0.678644 0.541463 0.018 Uiso 1 1 calc R U . . .
C22 C 0.19582(12) 0.56137(11) 0.49894(8) 0.0217(2) Uani 1 1 d . . . . .
H22A H 0.246899 0.495796 0.508941 0.033 Uiso 1 1 calc R U . . .
H22B H 0.202579 0.585692 0.436805 0.033 Uiso 1 1 calc R U . . .
H22C H 0.112808 0.541529 0.511512 0.033 Uiso 1 1 calc R U . . .
C21 C 0.15758(13) 0.76141(11) 0.55256(9) 0.0239(3) Uani 1 1 d . . . . .
H21A H 0.075206 0.742888 0.568251 0.036 Uiso 1 1 calc R U . . .
H21B H 0.159972 0.789340 0.491183 0.036 Uiso 1 1 calc R U . . .
H21C H 0.187867 0.819360 0.593108 0.036 Uiso 1 1 calc R U . . .
C17 C 0.12397(11) 0.58787(10) 0.88210(8) 0.0173(2) Uani 1 1 d . . . . .
H17A H 0.148376 0.515355 0.907005 0.026 Uiso 1 1 calc R U . . .
H17B H 0.038118 0.586789 0.869615 0.026 Uiso 1 1 calc R U . . .
H17C H 0.141922 0.647561 0.925038 0.026 Uiso 1 1 calc R U . . .
C19 C 0.02445(11) 0.57157(11) 0.68320(8) 0.0198(2) Uani 1 1 d . . . . .
H19A H -0.018009 0.639452 0.664275 0.030 Uiso 1 1 calc R U . . .
H19B H -0.018105 0.536616 0.732837 0.030 Uiso 1 1 calc R U . . .
H19C H 0.028529 0.518742 0.633278 0.030 Uiso 1 1 calc R U . . .
C11 C 0.41036(10) 0.37515(10) 0.26933(7) 0.0140(2) Uani 1 1 d . . . . .
C10 C 0.32168(11) 0.29713(11) 0.24526(8) 0.0189(2) Uani 1 1 d . . . . .
H10 H 0.323393 0.224664 0.271618 0.023 Uiso 1 1 calc R U . . .
C9 C 0.23137(11) 0.32217(12) 0.18417(9) 0.0243(3) Uani 1 1 d . . . . .
H9 H 0.173228 0.267177 0.169376 0.029 Uiso 1 1 calc R U . . .
C8 C 0.22660(11) 0.42797(13) 0.14490(9) 0.0245(3) Uani 1 1 d . . . . .
H8 H 0.166176 0.445298 0.102480 0.029 Uiso 1 1 calc R U . . .
C7 C 0.31083(11) 0.50746(11) 0.16840(8) 0.0201(2) Uani 1 1 d . . . . .
H7 H 0.307524 0.579723 0.141789 0.024 Uiso 1 1 calc R U . . .
C6 C 0.40149(10) 0.48366(10) 0.23095(7) 0.0148(2) Uani 1 1 d . . . . .
C5 C 0.48476(11) 0.57563(9) 0.25083(8) 0.0159(2) Uani 1 1 d . . . . .
H5 H 0.503588 0.623550 0.202327 0.019 Uiso 1 1 calc R U . . .
C4 C 0.53778(11) 0.60062(9) 0.32909(7) 0.0144(2) Uani 1 1 d . . . . .
H4 H 0.591480 0.662265 0.328643 0.017 Uiso 1 1 calc R U . . .
C3 C 0.52228(10) 0.54369(9) 0.41507(7) 0.01193(19) Uani 1 1 d . . . . .
C2 C 0.51922(10) 0.61297(9) 0.49092(7) 0.0125(2) Uani 1 1 d . . . . .
H2 H 0.534703 0.690769 0.483464 0.015 Uiso 1 1 calc R U . . .
C1 C 0.49465(9) 0.57370(9) 0.57668(7) 0.01179(19) Uani 1 1 d . . . . .
Cl1 Cl 0.48774(3) 0.81072(2) 0.62901(2) 0.01767(7) Uani 1 1 d . . . . .
N2 N 0.24451(8) 0.62330(8) 0.65620(6) 0.01234(17) Uani 1 1 d . . . . .
N1 N 0.31173(8) 0.63493(7) 0.79159(6) 0.01155(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
B1 C12 1.6538(17) . ?
B1 C11 1.6219(17) 3_666 ?
B1 C1 1.6213(16) . ?
B1 Cl1 1.9341(12) . ?
C12 N2 1.3642(14) . ?
C12 N1 1.3558(14) . ?
C16 C18 1.3603(15) . ?
C16 C17 1.4980(16) . ?
C16 N1 1.3979(14) . ?
C18 C19 1.4975(16) . ?
C18 N2 1.3999(15) . ?
C13 H13 1.0000 . ?
C13 C15 1.5230(16) . ?
C13 C14 1.5306(16) . ?
C13 N1 1.4835(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C22 1.5260(17) . ?
C20 C21 1.5268(16) . ?
C20 N2 1.4926(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C11 C10 1.4071(16) . ?
C11 C6 1.4190(16) . ?
C10 H10 0.9500 . ?
C10 C9 1.3948(18) . ?
C9 H9 0.9500 . ?
C9 C8 1.393(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.3822(19) . ?
C7 H7 0.9500 . ?
C7 C6 1.4088(16) . ?
C6 C5 1.4695(17) . ?
C5 H5 0.9500 . ?
C5 C4 1.3470(16) . ?
C4 H4 0.9500 . ?
C4 C3 1.4692(15) . ?
C3 C2 1.4070(15) . ?
C3 C1 1.4172(14) 3_666 ?
C2 H2 0.9500 . ?
C2 C1 1.3986(15) . ?

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
C12 B1 Cl1 103.53(7) . . ?
C11 B1 C12 115.28(9) 3_666 . ?
C11 B1 Cl1 110.04(8) 3_666 . ?
C1 B1 C12 109.85(9) . . ?
C1 B1 C11 107.28(9) . 3_666 ?
C1 B1 Cl1 110.86(8) . . ?
N2 C12 B1 124.76(9) . . ?
N1 C12 B1 129.36(9) . . ?
N1 C12 N2 105.69(9) . . ?
C18 C16 C17 127.66(11) . . ?
C18 C16 N1 106.80(10) . . ?
N1 C16 C17 125.46(10) . . ?
C16 C18 C19 127.50(11) . . ?
C16 C18 N2 106.75(10) . . ?
N2 C18 C19 125.68(10) . . ?
C15 C13 H13 106.8 . . ?
C15 C13 C14 113.22(10) . . ?
C14 C13 H13 106.8 . . ?
N1 C13 H13 106.8 . . ?
N1 C13 C15 112.35(9) . . ?
N1 C13 C14 110.53(9) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C20 H20 106.5 . . ?
C22 C20 C21 113.51(10) . . ?
C21 C20 H20 106.5 . . ?
N2 C20 H20 106.5 . . ?
N2 C20 C22 113.88(10) . . ?
N2 C20 C21 109.27(9) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
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 . . ?
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 . . ?
C10 C11 B1 123.09(10) . 3_666 ?
C10 C11 C6 116.75(11) . . ?
C6 C11 B1 120.16(10) . 3_666 ?
C11 C10 H10 118.8 . . ?
C9 C10 C11 122.47(12) . . ?
C9 C10 H10 118.8 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.87(12) . . ?
C8 C9 H9 120.1 . . ?
C9 C8 H8 120.4 . . ?
C7 C8 C9 119.20(12) . . ?
C7 C8 H8 120.4 . . ?
C8 C7 H7 119.3 . . ?
C8 C7 C6 121.45(12) . . ?
C6 C7 H7 119.3 . . ?
C11 C6 C5 123.66(10) . . ?
C7 C6 C11 120.18(11) . . ?
C7 C6 C5 116.15(11) . . ?
C6 C5 H5 115.9 . . ?
C4 C5 C6 128.24(10) . . ?
C4 C5 H5 115.9 . . ?
C5 C4 H4 116.2 . . ?
C5 C4 C3 127.59(10) . . ?
C3 C4 H4 116.2 . . ?
C2 C3 C4 116.31(9) . . ?
C2 C3 C1 120.31(10) . 3_666 ?
C1 C3 C4 123.31(10) 3_666 . ?
C3 C2 H2 118.2 . . ?
C1 C2 C3 123.66(9) . . ?
C1 C2 H2 118.2 . . ?
C3 C1 B1 120.11(9) 3_666 . ?
C2 C1 B1 123.88(9) . . ?
C2 C1 C3 115.98(10) . 3_666 ?
C12 N2 C18 110.18(9) . . ?
C12 N2 C20 122.18(9) . . ?
C18 N2 C20 125.34(9) . . ?
C12 N1 C16 110.51(9) . . ?
C12 N1 C13 123.41(9) . . ?
C16 N1 C13 125.08(9) . . ?

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
B1 C12 N2 C18 172.84(9) . . . . ?
B1 C12 N2 C20 -23.57(15) . . . . ?
B1 C12 N1 C16 -172.46(10) . . . . ?
B1 C12 N1 C13 18.44(16) . . . . ?
B1 C11 C10 C9 -177.30(11) 3_666 . . . ?
B1 C11 C6 C7 176.49(10) 3_666 . . . ?
B1 C11 C6 C5 -1.95(16) 3_666 . . . ?
C12 B1 C1 C3 -58.55(13) . . . 3_666 ?
C12 B1 C1 C2 119.26(11) . . . . ?
C16 C18 N2 C12 1.48(12) . . . . ?
C16 C18 N2 C20 -161.47(10) . . . . ?
C18 C16 N1 C12 -1.71(12) . . . . ?
C18 C16 N1 C13 167.18(10) . . . . ?
C15 C13 N1 C12 -129.20(11) . . . . ?
C15 C13 N1 C16 63.29(14) . . . . ?
C14 C13 N1 C12 103.27(12) . . . . ?
C14 C13 N1 C16 -64.24(13) . . . . ?
C22 C20 N2 C12 126.42(11) . . . . ?
C22 C20 N2 C18 -72.55(14) . . . . ?
C21 C20 N2 C12 -105.49(12) . . . . ?
C21 C20 N2 C18 55.54(14) . . . . ?
C17 C16 C18 C19 0.3(2) . . . . ?
C17 C16 C18 N2 -176.82(11) . . . . ?
C17 C16 N1 C12 175.32(10) . . . . ?
C17 C16 N1 C13 -15.79(17) . . . . ?
C19 C18 N2 C12 -175.73(11) . . . . ?
C19 C18 N2 C20 21.31(17) . . . . ?
C11 B1 C12 N2 -156.58(10) 3_666 . . . ?
C11 B1 C12 N1 17.59(16) 3_666 . . . ?
C11 B1 C1 C3 67.45(13) 3_666 . . 3_666 ?
C11 B1 C1 C2 -114.74(11) 3_666 . . . ?
C11 C10 C9 C8 -0.28(19) . . . . ?
C11 C6 C5 C4 -36.54(18) . . . . ?
C10 C11 C6 C7 -3.23(16) . . . . ?
C10 C11 C6 C5 178.33(11) . . . . ?
C10 C9 C8 C7 -1.06(19) . . . . ?
C9 C8 C7 C6 0.18(19) . . . . ?
C8 C7 C6 C11 2.03(18) . . . . ?
C8 C7 C6 C5 -179.41(11) . . . . ?
C7 C6 C5 C4 144.96(12) . . . . ?
C6 C11 C10 C9 2.41(17) . . . . ?
C6 C5 C4 C3 -2.1(2) . . . . ?
C5 C4 C3 C2 -141.05(12) . . . . ?
C5 C4 C3 C1 35.99(18) . . . 3_666 ?
C4 C3 C2 C1 174.15(10) . . . . ?
C3 C2 C1 B1 -175.03(10) . . . . ?
C3 C2 C1 C3 2.86(18) . . . 3_666 ?
C1 B1 C12 N2 -35.26(14) . . . . ?
C1 B1 C12 N1 138.91(11) . . . . ?
C1 C3 C2 C1 -2.98(19) 3_666 . . . ?
Cl1 B1 C12 N2 83.18(11) . . . . ?
Cl1 B1 C12 N1 -102.64(11) . . . . ?
Cl1 B1 C1 C3 -172.37(8) . . . 3_666 ?
Cl1 B1 C1 C2 5.44(14) . . . . ?
N2 C12 N1 C16 2.57(12) . . . . ?
N2 C12 N1 C13 -166.53(9) . . . . ?
N1 C12 N2 C18 -2.49(12) . . . . ?
N1 C12 N2 C20 161.10(9) . . . . ?
N1 C16 C18 C19 177.28(11) . . . . ?
N1 C16 C18 N2 0.12(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_S5
_database_code_depnum_ccdc_archive 'CCDC 2344140'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie '
;University of Virginia
United States of America
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_audit_creation_date             2024-03-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H84 B2 N2, 2(C2 F6 N O4 S2), 2(C H2 Cl2)'
_chemical_formula_sum            'C72 H88 B2 Cl4 F12 N4 O8 S4'
_chemical_formula_weight         1657.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
S S 0.3331 0.5567 '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                   14.9640(6)
_cell_length_b                   11.9337(5)
_cell_length_c                   21.9364(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.645(3)
_cell_angle_gamma                90
_cell_volume                     3836.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6629
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      68.017
_cell_measurement_theta_min      3.015
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.613
_exptl_absorpt_coefficient_mu    3.157
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1194 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.7707.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1724
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 -1.00 0.0510
-1.00 1.00 0.00 0.0560
-1.00 0.00 0.00 0.0100
0.00 -1.00 -1.00 0.0790
0.00 1.00 1.00 0.0710
0.00 -1.00 0.00 0.0860
0.00 -1.00 1.00 0.0780
0.00 1.00 -1.00 0.0780
0.00 0.00 1.00 0.0100
0.00 0.00 -1.00 0.0130
1.00 -1.00 -1.00 0.0750
1.00 -1.00 0.00 0.0740
1.00 0.00 0.00 0.0270

_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns.reduction_process narrow-frame
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29511
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         3.015
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'Photon III'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa four--circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'one pinhole collimator 0.8 mm'
_diffrn_radiation_monochromator  'HELIOS EF double bounce multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4637
_reflns_number_total             6972
_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.bruker_data_scaling   
'SADABS--2016/2 -- Bruker AXS area detector scaling and absorption correction'
_computing.cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing.data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing.structure_refinement  'SHELXL--2018/3 (Sheldrick, 2018)'
_computing.structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Instrument Service V6.2.14'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6972
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.023
_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)+(0.0668P)²+4.8392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1706
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C24(H24), C31(H31)
1.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B), C36(H36A,H36B)
1.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C27(H27), C28(H28),
 C29(H29)
1.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C)
;
_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 0.7899(2) 0.6168(2) 0.55965(15) 0.0216(7) Uani 1 1 d . . . . .
C1 C 0.4393(3) 0.4030(3) 0.49275(18) 0.0225(8) Uani 1 1 d . . . . .
C2 C 0.4251(3) 0.4967(3) 0.45382(18) 0.0214(8) Uani 1 1 d . . . . .
H2 H 0.372685 0.495934 0.421170 0.026 Uiso 1 1 calc R U . . .
C3 C 0.4816(3) 0.5924(3) 0.45852(18) 0.0214(8) Uani 1 1 d . . . . .
C4 C 0.4504(3) 0.6775(3) 0.41202(19) 0.0271(8) Uani 1 1 d . . . . .
H4 H 0.401357 0.654247 0.379935 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4780(3) 0.7834(3) 0.40588(19) 0.0268(8) Uani 1 1 d . . . . .
H5 H 0.446158 0.819797 0.369361 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5465(3) 0.8528(3) 0.44397(19) 0.0259(8) Uani 1 1 d . . . . .
C7 C 0.5429(3) 0.9667(3) 0.4259(2) 0.0315(9) Uani 1 1 d . . . . .
H7 H 0.502583 0.988592 0.388611 0.038 Uiso 1 1 calc R U . . .
C8 C 0.5961(3) 1.0464(3) 0.4610(2) 0.0329(10) Uani 1 1 d . . . . .
H8 H 0.591636 1.122452 0.448030 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6559(3) 1.0168(3) 0.5149(2) 0.0323(9) Uani 1 1 d . . . . .
H9 H 0.690213 1.072344 0.540542 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6652(3) 0.9042(3) 0.5309(2) 0.0286(9) Uani 1 1 d . . . . .
H10 H 0.709979 0.883683 0.566288 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6114(3) 0.8187(3) 0.49722(19) 0.0234(8) Uani 1 1 d . . . . .
C12 C 0.7178(2) 0.6668(3) 0.57339(18) 0.0218(8) Uani 1 1 d . . . . .
C13 C 0.7311(3) 0.6777(3) 0.64541(19) 0.0236(8) Uani 1 1 d . . . . .
C14 C 0.6438(3) 0.6609(3) 0.67189(19) 0.0269(8) Uani 1 1 d . . . . .
H14A H 0.620333 0.584658 0.660357 0.032 Uiso 1 1 calc R U . . .
H14B H 0.661516 0.663334 0.717859 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5653(3) 0.7434(3) 0.6519(2) 0.0317(9) Uani 1 1 d . . . . .
H15A H 0.544426 0.739976 0.606588 0.048 Uiso 1 1 calc R U . . .
H15B H 0.586274 0.819536 0.663994 0.048 Uiso 1 1 calc R U . . .
H15C H 0.514795 0.723719 0.672164 0.048 Uiso 1 1 calc R U . . .
C16 C 0.7718(3) 0.7958(3) 0.66704(19) 0.0277(9) Uani 1 1 d . . . . .
H16A H 0.815475 0.817672 0.640743 0.033 Uiso 1 1 calc R U . . .
H16B H 0.721758 0.851531 0.660239 0.033 Uiso 1 1 calc R U . . .
C17 C 0.8204(3) 0.8000(3) 0.7352(2) 0.0392(10) Uani 1 1 d . . . . .
H17A H 0.878393 0.759491 0.740350 0.059 Uiso 1 1 calc R U . . .
H17B H 0.781864 0.765063 0.761026 0.059 Uiso 1 1 calc R U . . .
H17C H 0.832146 0.878249 0.747895 0.059 Uiso 1 1 calc R U . . .
C18 C 0.8002(3) 0.5844(3) 0.66606(19) 0.0249(8) Uani 1 1 d . . . . .
H18A H 0.768579 0.512205 0.668494 0.030 Uiso 1 1 calc R U . . .
H18B H 0.837857 0.601520 0.707541 0.030 Uiso 1 1 calc R U . . .
C19 C 0.8600(3) 0.5781(3) 0.61729(18) 0.0239(8) Uani 1 1 d . . . . .
C20 C 0.8924(3) 0.4590(3) 0.6104(2) 0.0285(9) Uani 1 1 d . . . . .
H20A H 0.839971 0.408121 0.603471 0.043 Uiso 1 1 calc R U . . .
H20B H 0.935329 0.437069 0.648464 0.043 Uiso 1 1 calc R U . . .
H20C H 0.922954 0.455053 0.574940 0.043 Uiso 1 1 calc R U . . .
C21 C 0.9439(3) 0.6543(3) 0.6281(2) 0.0310(9) Uani 1 1 d . . . . .
H21A H 0.975304 0.646839 0.593171 0.046 Uiso 1 1 calc R U . . .
H21B H 0.985375 0.632531 0.666782 0.046 Uiso 1 1 calc R U . . .
H21C H 0.924817 0.732266 0.631215 0.046 Uiso 1 1 calc R U . . .
C22 C 0.8100(3) 0.6016(3) 0.49699(18) 0.0238(8) Uani 1 1 d . . . . .
C23 C 0.7967(2) 0.4952(3) 0.46812(19) 0.0247(8) Uani 1 1 d . . . . .
C24 C 0.7440(3) 0.3967(3) 0.4886(2) 0.0280(9) Uani 1 1 d . . . . .
H24 H 0.727024 0.416028 0.529110 0.034 Uiso 1 1 calc R U . . .
C25 C 0.7989(3) 0.2875(3) 0.4965(2) 0.0352(10) Uani 1 1 d . . . . .
H25A H 0.766695 0.231206 0.516500 0.053 Uiso 1 1 calc R U . . .
H25B H 0.859249 0.301265 0.522480 0.053 Uiso 1 1 calc R U . . .
H25C H 0.805781 0.260042 0.455594 0.053 Uiso 1 1 calc R U . . .
C26 C 0.6560(3) 0.3774(3) 0.4395(2) 0.0343(10) Uani 1 1 d . . . . .
H26A H 0.671684 0.347599 0.401362 0.051 Uiso 1 1 calc R U . . .
H26B H 0.623442 0.448528 0.430337 0.051 Uiso 1 1 calc R U . . .
H26C H 0.617040 0.323606 0.455636 0.051 Uiso 1 1 calc R U . . .
C27 C 0.8290(3) 0.4790(3) 0.4134(2) 0.0299(9) Uani 1 1 d . . . . .
H27 H 0.820441 0.408306 0.393134 0.036 Uiso 1 1 calc R U . . .
C28 C 0.8725(3) 0.5619(4) 0.3883(2) 0.0337(9) Uani 1 1 d . . . . .
H28 H 0.895461 0.548080 0.351633 0.040 Uiso 1 1 calc R U . . .
C29 C 0.8831(3) 0.6661(3) 0.4160(2) 0.0313(9) Uani 1 1 d . . . . .
H29 H 0.911953 0.723846 0.397240 0.038 Uiso 1 1 calc R U . . .
C30 C 0.8530(3) 0.6893(3) 0.47063(19) 0.0259(8) Uani 1 1 d . . . . .
C31 C 0.8667(3) 0.8092(3) 0.4953(2) 0.0296(9) Uani 1 1 d . . . . .
H31 H 0.839676 0.815404 0.533339 0.036 Uiso 1 1 calc R U . . .
C32 C 0.9678(3) 0.8429(4) 0.5126(2) 0.0371(10) Uani 1 1 d . . . . .
H32A H 0.993112 0.847090 0.474817 0.056 Uiso 1 1 calc R U . . .
H32B H 1.001565 0.786879 0.540922 0.056 Uiso 1 1 calc R U . . .
H32C H 0.973263 0.916205 0.533179 0.056 Uiso 1 1 calc R U . . .
C33 C 0.8160(3) 0.8913(4) 0.4456(2) 0.0394(11) Uani 1 1 d . . . . .
H33A H 0.820781 0.967538 0.462609 0.059 Uiso 1 1 calc R U . . .
H33B H 0.751592 0.869843 0.434092 0.059 Uiso 1 1 calc R U . . .
H33C H 0.843543 0.888617 0.408756 0.059 Uiso 1 1 calc R U . . .
B1 B 0.6283(3) 0.6969(3) 0.5217(2) 0.0217(9) Uani 1 1 d . . . . .
S1 S 0.82915(7) 0.30420(8) 0.79094(5) 0.0305(2) Uani 1 1 d . . . . .
S2 S 0.78583(7) 0.16004(8) 0.68898(5) 0.0300(2) Uani 1 1 d . . . . .
F1 F 0.66867(17) 0.3797(2) 0.73289(12) 0.0413(6) Uani 1 1 d . . . . .
F2 F 0.6701(2) 0.3135(3) 0.82426(15) 0.0558(8) Uani 1 1 d . . . . .
F3 F 0.7313(2) 0.4737(2) 0.81327(15) 0.0579(8) Uani 1 1 d . . . . .
F4 F 0.8893(2) 0.0775(3) 0.61819(15) 0.0589(8) Uani 1 1 d . . . . .
F5 F 0.93517(19) 0.0369(2) 0.71502(15) 0.0509(7) Uani 1 1 d . . . . .
F6 F 0.95669(19) 0.2017(2) 0.68237(15) 0.0520(8) Uani 1 1 d . . . . .
O1 O 0.8745(2) 0.3774(2) 0.75561(14) 0.0361(7) Uani 1 1 d . . . . .
O2 O 0.8655(2) 0.2885(2) 0.85540(14) 0.0388(7) Uani 1 1 d . . . . .
O3 O 0.7609(2) 0.2534(2) 0.64797(14) 0.0342(7) Uani 1 1 d . . . . .
O4 O 0.7330(2) 0.0595(2) 0.67648(15) 0.0385(7) Uani 1 1 d . . . . .
N2 N 0.8025(2) 0.1843(3) 0.76101(17) 0.0314(8) Uani 1 1 d . . . . .
C34 C 0.7174(3) 0.3713(4) 0.7901(2) 0.0363(10) Uani 1 1 d . . . . .
C35 C 0.8990(3) 0.1166(4) 0.6760(2) 0.0389(10) Uani 1 1 d . . . . .
Cl1 Cl 0.53379(11) 0.02902(17) 0.75466(9) 0.0797(5) Uani 1 1 d . . . . .
Cl2 Cl 0.63023(12) -0.15511(14) 0.82835(8) 0.0732(5) Uani 1 1 d . . . . .
C36 C 0.6402(4) -0.0316(5) 0.7854(3) 0.0532(13) Uani 1 1 d . . . . .
H36A H 0.678387 0.023362 0.812840 0.064 Uiso 1 1 calc R U . . .
H36B H 0.671414 -0.049750 0.750893 0.064 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
N1 C12 1.320(5) . ?
N1 C19 1.542(5) . ?
N1 C22 1.476(5) . ?
C1 C2 1.397(5) . ?
C1 C3 1.426(5) 3_666 ?
C1 B1 1.555(5) 3_666 ?
C2 H2 0.9500 . ?
C2 C3 1.412(5) . ?
C3 C4 1.449(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.345(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.446(5) . ?
C6 C7 1.414(5) . ?
C6 C11 1.419(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.412(5) . ?
C11 B1 1.552(5) . ?
C12 C13 1.558(5) . ?
C12 B1 1.611(6) . ?
C13 C14 1.546(5) . ?
C13 C16 1.570(5) . ?
C13 C18 1.525(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.528(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.525(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.529(5) . ?
C19 C20 1.519(5) . ?
C19 C21 1.529(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.415(5) . ?
C22 C30 1.413(5) . ?
C23 C24 1.532(5) . ?
C23 C27 1.396(6) . ?
C24 H24 1.0000 . ?
C24 C25 1.532(5) . ?
C24 C26 1.540(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.360(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(6) . ?
C30 C31 1.528(5) . ?
C31 H31 1.0000 . ?
C31 C32 1.538(6) . ?
C31 C33 1.546(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
S1 O1 1.427(3) . ?
S1 O2 1.421(3) . ?
S1 N2 1.591(3) . ?
S1 C34 1.851(5) . ?
S2 O3 1.433(3) . ?
S2 O4 1.433(3) . ?
S2 N2 1.576(4) . ?
S2 C35 1.847(5) . ?
F1 C34 1.322(5) . ?
F2 C34 1.324(5) . ?
F3 C34 1.323(5) . ?
F4 C35 1.332(6) . ?
F5 C35 1.320(5) . ?
F6 C35 1.323(5) . ?
Cl1 C36 1.755(6) . ?
Cl2 C36 1.772(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 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
C12 N1 C19 113.6(3) . . ?
C12 N1 C22 126.7(3) . . ?
C22 N1 C19 119.6(3) . . ?
C2 C1 C3 115.3(3) . 3_666 ?
C2 C1 B1 118.5(4) . 3_666 ?
C3 C1 B1 126.1(3) 3_666 3_666 ?
C1 C2 H2 117.0 . . ?
C1 C2 C3 126.0(4) . . ?
C3 C2 H2 117.0 . . ?
C1 C3 C4 127.0(3) 3_666 . ?
C2 C3 C1 118.6(3) . 3_666 ?
C2 C3 C4 114.4(3) . . ?
C3 C4 H4 114.0 . . ?
C5 C4 C3 131.9(4) . . ?
C5 C4 H4 114.0 . . ?
C4 C5 H5 113.7 . . ?
C4 C5 C6 132.6(4) . . ?
C6 C5 H5 113.7 . . ?
C7 C6 C5 113.9(4) . . ?
C7 C6 C11 119.2(4) . . ?
C11 C6 C5 126.8(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.6(4) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.5(4) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(4) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 118.3 . . ?
C9 C10 C11 123.4(4) . . ?
C11 C10 H10 118.3 . . ?
C6 C11 B1 126.1(3) . . ?
C10 C11 C6 116.5(3) . . ?
C10 C11 B1 117.4(3) . . ?
N1 C12 C13 109.0(3) . . ?
N1 C12 B1 122.8(3) . . ?
C13 C12 B1 127.9(3) . . ?
C12 C13 C16 110.1(3) . . ?
C14 C13 C12 115.2(3) . . ?
C14 C13 C16 108.0(3) . . ?
C18 C13 C12 100.4(3) . . ?
C18 C13 C14 111.6(3) . . ?
C18 C13 C16 111.5(3) . . ?
C13 C14 H14A 107.8 . . ?
C13 C14 H14B 107.8 . . ?
H14A C14 H14B 107.2 . . ?
C15 C14 C13 117.9(3) . . ?
C15 C14 H14A 107.8 . . ?
C15 C14 H14B 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 108.8 . . ?
C13 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 C13 113.9(3) . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
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 . . ?
C13 C18 H18A 110.4 . . ?
C13 C18 H18B 110.4 . . ?
C13 C18 C19 106.6(3) . . ?
H18A C18 H18B 108.6 . . ?
C19 C18 H18A 110.4 . . ?
C19 C18 H18B 110.4 . . ?
C18 C19 N1 99.3(3) . . ?
C18 C19 C21 116.1(3) . . ?
C20 C19 N1 112.1(3) . . ?
C20 C19 C18 111.0(3) . . ?
C20 C19 C21 107.6(3) . . ?
C21 C19 N1 110.5(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N1 119.4(3) . . ?
C30 C22 N1 119.0(3) . . ?
C30 C22 C23 121.1(4) . . ?
C22 C23 C24 126.3(3) . . ?
C27 C23 C22 117.9(3) . . ?
C27 C23 C24 115.7(3) . . ?
C23 C24 H24 108.8 . . ?
C23 C24 C25 113.0(3) . . ?
C23 C24 C26 109.2(3) . . ?
C25 C24 H24 108.8 . . ?
C25 C24 C26 108.3(3) . . ?
C26 C24 H24 108.8 . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 119.2 . . ?
C28 C27 C23 121.7(4) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.1(4) . . ?
C30 C29 H29 119.0 . . ?
C22 C30 C31 126.0(4) . . ?
C29 C30 C22 117.3(4) . . ?
C29 C30 C31 116.6(3) . . ?
C30 C31 H31 108.5 . . ?
C30 C31 C32 112.8(3) . . ?
C30 C31 C33 109.4(4) . . ?
C32 C31 H31 108.5 . . ?
C32 C31 C33 109.0(3) . . ?
C33 C31 H31 108.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 B1 C12 112.7(3) 3_666 . ?
C11 B1 C1 126.4(3) . 3_666 ?
C11 B1 C12 120.5(3) . . ?
O1 S1 N2 115.68(19) . . ?
O1 S1 C34 104.92(19) . . ?
O2 S1 O1 119.5(2) . . ?
O2 S1 N2 107.83(19) . . ?
O2 S1 C34 103.32(19) . . ?
N2 S1 C34 103.6(2) . . ?
O3 S2 O4 117.84(19) . . ?
O3 S2 N2 117.08(18) . . ?
O3 S2 C35 104.61(19) . . ?
O4 S2 N2 108.38(19) . . ?
O4 S2 C35 102.90(19) . . ?
N2 S2 C35 104.0(2) . . ?
S2 N2 S1 123.7(2) . . ?
F1 C34 S1 111.5(3) . . ?
F1 C34 F2 108.7(4) . . ?
F1 C34 F3 107.9(3) . . ?
F2 C34 S1 110.8(3) . . ?
F3 C34 S1 108.9(3) . . ?
F3 C34 F2 108.9(4) . . ?
F4 C35 S2 108.6(3) . . ?
F5 C35 S2 111.8(3) . . ?
F5 C35 F4 108.5(4) . . ?
F5 C35 F6 108.1(4) . . ?
F6 C35 S2 111.5(3) . . ?
F6 C35 F4 108.2(4) . . ?
Cl1 C36 Cl2 112.3(3) . . ?
Cl1 C36 H36A 109.1 . . ?
Cl1 C36 H36B 109.1 . . ?
Cl2 C36 H36A 109.1 . . ?
Cl2 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?

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 C12 C13 C14 -142.7(3) . . . . ?
N1 C12 C13 C16 95.0(3) . . . . ?
N1 C12 C13 C18 -22.7(4) . . . . ?
N1 C12 B1 C1 84.6(4) . . . 3_666 ?
N1 C12 B1 C11 -102.3(4) . . . . ?
N1 C22 C23 C24 13.9(6) . . . . ?
N1 C22 C23 C27 -170.6(3) . . . . ?
N1 C22 C30 C29 170.6(3) . . . . ?
N1 C22 C30 C31 -11.7(6) . . . . ?
C1 C2 C3 C1 -0.5(6) . . . 3_666 ?
C1 C2 C3 C4 -179.7(4) . . . . ?
C1 C3 C4 C5 -8.8(7) 3_666 . . . ?
C2 C3 C4 C5 170.4(4) . . . . ?
C3 C1 C2 C3 0.4(6) 3_666 . . . ?
C3 C4 C5 C6 -2.3(8) . . . . ?
C4 C5 C6 C7 -169.6(4) . . . . ?
C4 C5 C6 C11 7.4(7) . . . . ?
C5 C6 C7 C8 172.7(4) . . . . ?
C5 C6 C11 C10 -173.4(4) . . . . ?
C5 C6 C11 B1 6.5(7) . . . . ?
C6 C7 C8 C9 0.8(7) . . . . ?
C6 C11 B1 C1 -21.0(6) . . . 3_666 ?
C6 C11 B1 C12 166.8(4) . . . . ?
C7 C6 C11 C10 3.5(6) . . . . ?
C7 C6 C11 B1 -176.6(4) . . . . ?
C7 C8 C9 C10 3.8(7) . . . . ?
C8 C9 C10 C11 -4.9(7) . . . . ?
C9 C10 C11 C6 1.1(6) . . . . ?
C9 C10 C11 B1 -178.7(4) . . . . ?
C10 C11 B1 C1 158.8(4) . . . 3_666 ?
C10 C11 B1 C12 -13.3(5) . . . . ?
C11 C6 C7 C8 -4.6(6) . . . . ?
C12 N1 C19 C18 16.4(4) . . . . ?
C12 N1 C19 C20 133.7(3) . . . . ?
C12 N1 C19 C21 -106.2(4) . . . . ?
C12 N1 C22 C23 -103.8(4) . . . . ?
C12 N1 C22 C30 84.2(5) . . . . ?
C12 C13 C14 C15 -62.4(4) . . . . ?
C12 C13 C16 C17 -157.9(3) . . . . ?
C12 C13 C18 C19 32.8(4) . . . . ?
C13 C12 B1 C1 -88.3(4) . . . 3_666 ?
C13 C12 B1 C11 84.9(5) . . . . ?
C13 C18 C19 N1 -30.3(3) . . . . ?
C13 C18 C19 C20 -148.5(3) . . . . ?
C13 C18 C19 C21 88.2(4) . . . . ?
C14 C13 C16 C17 75.6(4) . . . . ?
C14 C13 C18 C19 155.3(3) . . . . ?
C16 C13 C14 C15 61.1(5) . . . . ?
C16 C13 C18 C19 -83.9(4) . . . . ?
C18 C13 C14 C15 -176.0(3) . . . . ?
C18 C13 C16 C17 -47.4(5) . . . . ?
C19 N1 C12 C13 4.0(4) . . . . ?
C19 N1 C12 B1 -170.1(3) . . . . ?
C19 N1 C22 C23 79.9(4) . . . . ?
C19 N1 C22 C30 -92.0(4) . . . . ?
C22 N1 C12 C13 -172.5(3) . . . . ?
C22 N1 C12 B1 13.5(5) . . . . ?
C22 N1 C19 C18 -166.9(3) . . . . ?
C22 N1 C19 C20 -49.5(4) . . . . ?
C22 N1 C19 C21 70.5(4) . . . . ?
C22 C23 C24 C25 -128.1(4) . . . . ?
C22 C23 C24 C26 111.3(4) . . . . ?
C22 C23 C27 C28 0.4(6) . . . . ?
C22 C30 C31 C32 120.0(4) . . . . ?
C22 C30 C31 C33 -118.5(4) . . . . ?
C23 C22 C30 C29 -1.2(6) . . . . ?
C23 C22 C30 C31 176.5(4) . . . . ?
C23 C27 C28 C29 -1.9(6) . . . . ?
C24 C23 C27 C28 176.3(4) . . . . ?
C27 C23 C24 C25 56.3(5) . . . . ?
C27 C23 C24 C26 -64.3(4) . . . . ?
C27 C28 C29 C30 1.9(6) . . . . ?
C28 C29 C30 C22 -0.4(6) . . . . ?
C28 C29 C30 C31 -178.3(4) . . . . ?
C29 C30 C31 C32 -62.3(5) . . . . ?
C29 C30 C31 C33 59.2(5) . . . . ?
C30 C22 C23 C24 -174.3(4) . . . . ?
C30 C22 C23 C27 1.2(6) . . . . ?
B1 C1 C2 C3 -177.3(3) 3_666 . . . ?
B1 C12 C13 C14 31.0(5) . . . . ?
B1 C12 C13 C16 -91.3(4) . . . . ?
B1 C12 C13 C18 151.0(3) . . . . ?
O1 S1 N2 S2 -25.7(3) . . . . ?
O1 S1 C34 F1 61.8(3) . . . . ?
O1 S1 C34 F2 -176.9(3) . . . . ?
O1 S1 C34 F3 -57.2(3) . . . . ?
O2 S1 N2 S2 -162.4(2) . . . . ?
O2 S1 C34 F1 -172.3(3) . . . . ?
O2 S1 C34 F2 -51.0(4) . . . . ?
O2 S1 C34 F3 68.7(3) . . . . ?
O3 S2 N2 S1 -23.2(4) . . . . ?
O3 S2 C35 F4 -66.1(3) . . . . ?
O3 S2 C35 F5 174.2(3) . . . . ?
O3 S2 C35 F6 53.0(4) . . . . ?
O4 S2 N2 S1 -159.5(2) . . . . ?
O4 S2 C35 F4 57.5(3) . . . . ?
O4 S2 C35 F5 -62.1(4) . . . . ?
O4 S2 C35 F6 176.7(3) . . . . ?
N2 S1 C34 F1 -59.9(3) . . . . ?
N2 S1 C34 F2 61.3(4) . . . . ?
N2 S1 C34 F3 -178.9(3) . . . . ?
N2 S2 C35 F4 170.5(3) . . . . ?
N2 S2 C35 F5 50.9(4) . . . . ?
N2 S2 C35 F6 -70.4(4) . . . . ?
C34 S1 N2 S2 88.5(3) . . . . ?
C35 S2 N2 S1 91.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3Cl
_database_code_depnum_ccdc_archive 'CCDC 2344135'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie '
;University of Virginia
United States of America
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_audit_creation_date             2024-02-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            WJS-5
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C76 H86 B2 Cl2 N4), C7 H8'
_chemical_formula_sum            'C159 H180 B4 Cl4 N8'
_chemical_formula_weight         2388.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

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

_cell_length_a                   10.1202(5)
_cell_length_b                   17.0454(8)
_cell_length_c                   19.6957(11)
_cell_angle_alpha                95.587(4)
_cell_angle_beta                 96.221(4)
_cell_angle_gamma                90.244(4)
_cell_volume                     3361.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6605
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.2820
_cell_measurement_theta_min      2.6049
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.046
_exptl_special_details           
;

;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49634
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.602
_diffrn_reflns_theta_min         2.267
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8498
_reflns_number_total             12273
_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       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.057
_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     877
_refine_ls_number_reflns         12273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0561
_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)+(0.0625P)²+1.5372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1507
_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. Uiso/Uaniso restraints and constraints
Uanis(C76A) = Uanis(C75A) = Uanis(C74A)
Uanis(C66A) = Uanis(C67A) = Uanis(C68A) = Uanis(C69A) = Uanis(C70A) =
Uanis(C71A)
Uanis(B2) = Uanis(B2A)
Uanis(C76A) = Uanis(C75A) = Uanis(C74A) = Uanis(C73A) = Uanis(C72A) =
Uanis(C66A) = Uanis(C70A) = Uanis(C69A) = Uanis(C68A) = Uanis(C67A) =
Uanis(C71A)
3. Others
 Sof(Cl2A)=Sof(C66A)=Sof(C71A)=Sof(C70A)=Sof(H70A)=Sof(C69A)=Sof(H69A)=
 Sof(C68A)=Sof(H68A)=Sof(C67A)=Sof(H67A)=Sof(C72A)=Sof(H72A)=Sof(C73A)=
 Sof(H73A)=Sof(C74A)=Sof(C75A)=Sof(H75A)=Sof(C76A)=Sof(B2A)=1-FVAR(1)
 Sof(Cl2)=Sof(C66)=Sof(C67)=Sof(H67)=Sof(C68)=Sof(H68)=Sof(C69)=Sof(H69)=
 Sof(C70)=Sof(H70)=Sof(C71)=Sof(C72)=Sof(H72)=Sof(C73)=Sof(H73)=Sof(C74)=
 Sof(C75)=Sof(H75)=Sof(C76)=Sof(B2)=FVAR(1)
 Fixed Sof: C77(0.5) H77A(0.5) H77B(0.5) H77C(0.5) C78(0.5) C79(0.5) H79(0.5)
 C80(0.5) H80(0.5) C81(0.5) H81(0.5) C82(0.5) H82(0.5) C83(0.5) H83(0.5)
4.a Ternary CH refined with riding coordinates:
 C15(H15), C27(H27), C34(H34), C38(H38), C48(H48), C51(H51), C60(H60), C63(H63)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C18(H18), C19(H19),
 C20(H20), C23(H23), C24(H24), C30(H30), C31(H31), C32(H32), C40(H40), C41(H41),
  C44(H44), C45(H45), C46(H46), C56(H56), C57(H57), C58(H58), C67(H67),
 C68(H68), C69(H69), C70(H70), C72(H72), C73(H73), C75(H75), C70A(H70A),
 C69A(H69A), C68A(H68A), C67A(H67A), C72A(H72A), C73A(H73A), C75A(H75A),
 C79(H79), C80(H80), C81(H81), C82(H82), C83(H83)
4.c Fitted hexagon refined as free rotating group:
 C66A(C71A,C70A,C69A,C68A,C67A)
4.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C), C77(H77A,H77B,H77C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.15220(6) 0.81515(3) 0.59999(3) 0.02390(15) Uani 1 1 d . . . . .
N1 N 0.8341(2) 0.74018(12) 0.59715(12) 0.0233(5) Uani 1 1 d . . . . .
N2 N 0.8539(2) 0.77324(13) 0.49611(12) 0.0238(5) Uani 1 1 d . . . . .
C1 C 0.9927(2) 0.94034(14) 0.54700(14) 0.0209(5) Uani 1 1 d . . . . .
C2 C 1.0954(2) 0.94524(14) 0.50664(14) 0.0217(5) Uani 1 1 d . . . . .
H2 H 1.164255 0.907767 0.511044 0.026 Uiso 1 1 calc R U . . .
C3 C 0.8940(3) 0.99875(15) 0.54040(14) 0.0219(5) Uani 1 1 d . . . . .
C4 C 0.7786(3) 1.00588(15) 0.57883(15) 0.0245(6) Uani 1 1 d . . . . .
H4 H 0.702851 1.028230 0.555613 0.029 Uiso 1 1 calc R U . . .
C5 C 0.7622(3) 0.98609(15) 0.64140(14) 0.0239(5) Uani 1 1 d . . . . .
H5 H 0.675083 0.992754 0.654653 0.029 Uiso 1 1 calc R U . . .
C6 C 0.8598(3) 0.95549(15) 0.69250(14) 0.0241(6) Uani 1 1 d . . . . .
C7 C 0.8438(3) 0.98134(16) 0.76106(16) 0.0297(6) Uani 1 1 d . . . . .
H7 H 0.769267 1.012483 0.770748 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9342(3) 0.96252(17) 0.81490(16) 0.0338(7) Uani 1 1 d . . . . .
H8 H 0.922343 0.980518 0.860995 0.041 Uiso 1 1 calc R U . . .
C9 C 1.0419(3) 0.91691(18) 0.79992(16) 0.0346(7) Uani 1 1 d . . . . .
H9 H 1.106382 0.904474 0.835890 0.042 Uiso 1 1 calc R U . . .
C10 C 1.0562(3) 0.88940(16) 0.73283(15) 0.0284(6) Uani 1 1 d . . . . .
H10 H 1.130630 0.857690 0.724101 0.034 Uiso 1 1 calc R U . . .
C11 C 0.9655(3) 0.90612(14) 0.67656(14) 0.0225(5) Uani 1 1 d . . . . .
C12 C 0.8834(3) 0.79838(15) 0.56408(14) 0.0223(5) Uani 1 1 d . . . . .
C13 C 1.1798(3) 0.66405(18) 0.70856(18) 0.0354(7) Uani 1 1 d . . . . .
H13A H 1.200609 0.720531 0.717843 0.053 Uiso 1 1 calc R U . . .
H13B H 1.246167 0.638563 0.681430 0.053 Uiso 1 1 calc R U . . .
H13C H 1.181030 0.640481 0.752064 0.053 Uiso 1 1 calc R U . . .
C14 C 0.7235(3) 0.76664(15) 0.70090(15) 0.0256(6) Uani 1 1 d . . . . .
C15 C 0.6045(3) 0.80085(17) 0.65950(16) 0.0311(6) Uani 1 1 d . . . . .
H15 H 0.637536 0.825837 0.620552 0.037 Uiso 1 1 calc R U . . .
C16 C 0.5059(3) 0.7345(2) 0.6295(2) 0.0444(8) Uani 1 1 d . . . . .
H16A H 0.550100 0.696349 0.599415 0.067 Uiso 1 1 calc R U . . .
H16B H 0.430003 0.756849 0.603078 0.067 Uiso 1 1 calc R U . . .
H16C H 0.474677 0.708084 0.666943 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5317(3) 0.86301(18) 0.70153(18) 0.0361(7) Uani 1 1 d . . . . .
H17A H 0.485840 0.837817 0.735198 0.054 Uiso 1 1 calc R U . . .
H17B H 0.466663 0.888974 0.670975 0.054 Uiso 1 1 calc R U . . .
H17C H 0.595929 0.902258 0.725486 0.054 Uiso 1 1 calc R U . . .
C18 C 0.7223(3) 0.76084(16) 0.77080(15) 0.0303(6) Uani 1 1 d . . . . .
H18 H 0.650950 0.782720 0.793609 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8246(3) 0.72328(17) 0.80780(16) 0.0327(6) Uani 1 1 d . . . . .
H19 H 0.823926 0.721006 0.855765 0.039 Uiso 1 1 calc R U . . .
C20 C 0.9267(3) 0.68948(16) 0.77479(16) 0.0299(6) Uani 1 1 d . . . . .
H20 H 0.993834 0.662194 0.800168 0.036 Uiso 1 1 calc R U . . .
C21 C 0.9337(3) 0.69442(15) 0.70477(15) 0.0264(6) Uani 1 1 d . . . . .
C22 C 0.8322(3) 0.73597(15) 0.67028(14) 0.0229(5) Uani 1 1 d . . . . .
C23 C 0.7769(3) 0.68017(16) 0.55108(15) 0.0273(6) Uani 1 1 d . . . . .
H23 H 0.736088 0.633324 0.561886 0.033 Uiso 1 1 calc R U . . .
C24 C 0.7899(3) 0.70078(16) 0.48811(15) 0.0287(6) Uani 1 1 d . . . . .
H24 H 0.760498 0.670994 0.445832 0.034 Uiso 1 1 calc R U . . .
C25 C 0.8856(3) 0.80900(15) 0.43514(14) 0.0235(5) Uani 1 1 d . . . . .
C26 C 0.7967(3) 0.86340(16) 0.40673(14) 0.0247(6) Uani 1 1 d . . . . .
C27 C 0.6688(3) 0.88659(17) 0.43686(16) 0.0296(6) Uani 1 1 d . . . . .
H27 H 0.687849 0.892038 0.488006 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5589(3) 0.82348(19) 0.4167(2) 0.0410(8) Uani 1 1 d . . . . .
H28A H 0.541632 0.815150 0.366590 0.062 Uiso 1 1 calc R U . . .
H28B H 0.477474 0.841093 0.435962 0.062 Uiso 1 1 calc R U . . .
H28C H 0.587510 0.773969 0.434738 0.062 Uiso 1 1 calc R U . . .
C29 C 0.6142(3) 0.96547(18) 0.41501(16) 0.0325(6) Uani 1 1 d . . . . .
H29A H 0.685710 1.005341 0.422249 0.049 Uiso 1 1 calc R U . . .
H29B H 0.542535 0.982514 0.442518 0.049 Uiso 1 1 calc R U . . .
H29C H 0.579614 0.958823 0.366328 0.049 Uiso 1 1 calc R U . . .
C30 C 0.8303(3) 0.89390(17) 0.34786(16) 0.0311(6) Uani 1 1 d . . . . .
H30 H 0.775547 0.932849 0.328346 0.037 Uiso 1 1 calc R U . . .
C31 C 0.9409(3) 0.86922(18) 0.31698(16) 0.0330(6) Uani 1 1 d . . . . .
H31 H 0.961201 0.891032 0.276678 0.040 Uiso 1 1 calc R U . . .
C32 C 1.0223(3) 0.81287(17) 0.34454(15) 0.0295(6) Uani 1 1 d . . . . .
H32 H 1.097018 0.795316 0.322227 0.035 Uiso 1 1 calc R U . . .
C33 C 0.9967(3) 0.78137(16) 0.40446(14) 0.0256(6) Uani 1 1 d . . . . .
C34 C 1.0868(3) 0.71735(16) 0.43229(16) 0.0291(6) Uani 1 1 d . . . . .
H34 H 1.067474 0.711360 0.480265 0.035 Uiso 1 1 calc R U . . .
C35 C 1.2342(3) 0.73776(18) 0.43418(17) 0.0351(7) Uani 1 1 d . . . . .
H35A H 1.256957 0.739448 0.387224 0.053 Uiso 1 1 calc R U . . .
H35B H 1.287324 0.697579 0.456409 0.053 Uiso 1 1 calc R U . . .
H35C H 1.252965 0.789349 0.460111 0.053 Uiso 1 1 calc R U . . .
C36 C 1.0544(3) 0.63857(18) 0.38893(19) 0.0422(8) Uani 1 1 d . . . . .
H36A H 0.961217 0.623983 0.391029 0.063 Uiso 1 1 calc R U . . .
H36B H 1.112112 0.597628 0.406875 0.063 Uiso 1 1 calc R U . . .
H36C H 1.069027 0.643770 0.341193 0.063 Uiso 1 1 calc R U . . .
C37 C 1.0084(3) 0.56377(17) 0.65395(19) 0.0408(8) Uani 1 1 d . . . . .
H37A H 1.003521 0.540900 0.697389 0.061 Uiso 1 1 calc R U . . .
H37B H 1.077727 0.537419 0.629444 0.061 Uiso 1 1 calc R U . . .
H37C H 0.922594 0.556596 0.625694 0.061 Uiso 1 1 calc R U . . .
C38 C 1.0422(3) 0.65247(16) 0.66862(16) 0.0299(6) Uani 1 1 d . . . . .
H38 H 1.044943 0.674506 0.623552 0.036 Uiso 1 1 calc R U . . .
B1 B 0.9854(3) 0.87188(17) 0.59802(16) 0.0217(6) Uani 1 1 d . . . . .
N3 N 0.4016(2) 0.65726(13) 0.16332(12) 0.0257(5) Uani 1 1 d . . . . .
N4 N 0.3436(2) 0.76885(13) 0.12863(12) 0.0254(5) Uani 1 1 d . . . . .
C39 C 0.3997(3) 0.69968(15) 0.10788(15) 0.0261(6) Uani 1 1 d . . . . .
C40 C 0.3541(3) 0.70120(17) 0.21767(15) 0.0312(6) Uani 1 1 d . . . . .
H40 H 0.348238 0.685152 0.262117 0.037 Uiso 1 1 calc R U . . .
C41 C 0.3177(3) 0.77107(17) 0.19597(15) 0.0306(6) Uani 1 1 d . . . . .
H41 H 0.281166 0.813799 0.222085 0.037 Uiso 1 1 calc R U . . .
C42 C 0.4492(3) 0.57695(15) 0.17056(14) 0.0261(6) Uani 1 1 d . . . . .
C43 C 0.5775(3) 0.56889(16) 0.20297(15) 0.0283(6) Uani 1 1 d . . . . .
C44 C 0.6197(3) 0.49149(17) 0.21045(16) 0.0321(6) Uani 1 1 d . . . . .
H44 H 0.706606 0.483205 0.231782 0.038 Uiso 1 1 calc R U . . .
C45 C 0.5383(3) 0.42753(17) 0.18768(16) 0.0326(7) Uani 1 1 d . . . . .
H45 H 0.570335 0.375765 0.192152 0.039 Uiso 1 1 calc R U . . .
C46 C 0.4099(3) 0.43806(16) 0.15825(15) 0.0302(6) Uani 1 1 d . . . . .
H46 H 0.354204 0.393354 0.143260 0.036 Uiso 1 1 calc R U . . .
C47 C 0.3610(3) 0.51401(16) 0.15026(14) 0.0273(6) Uani 1 1 d . . . . .
C48 C 0.2161(3) 0.52570(17) 0.12361(17) 0.0329(7) Uani 1 1 d . . . . .
H48 H 0.211573 0.571399 0.095269 0.039 Uiso 1 1 calc R U . . .
C49 C 0.1349(4) 0.5453(2) 0.1845(2) 0.0490(9) Uani 1 1 d . . . . .
H49A H 0.140471 0.501728 0.213641 0.073 Uiso 1 1 calc R U . . .
H49B H 0.041806 0.553092 0.167331 0.073 Uiso 1 1 calc R U . . .
H49C H 0.170632 0.593626 0.211410 0.073 Uiso 1 1 calc R U . . .
C50 C 0.1519(3) 0.45390(18) 0.07961(17) 0.0372(7) Uani 1 1 d . . . . .
H50A H 0.211529 0.434121 0.046002 0.056 Uiso 1 1 calc R U . . .
H50B H 0.067415 0.469008 0.055541 0.056 Uiso 1 1 calc R U . . .
H50C H 0.135675 0.412529 0.109071 0.056 Uiso 1 1 calc R U . . .
C51 C 0.6684(3) 0.63784(17) 0.23212(16) 0.0317(6) Uani 1 1 d . . . . .
H51 H 0.633033 0.686115 0.211856 0.038 Uiso 1 1 calc R U . . .
C52 C 0.6665(4) 0.6512(2) 0.31017(17) 0.0412(8) Uani 1 1 d . . . . .
H52A H 0.575007 0.659931 0.320765 0.062 Uiso 1 1 calc R U . . .
H52B H 0.721701 0.697478 0.328366 0.062 Uiso 1 1 calc R U . . .
H52C H 0.701638 0.604727 0.331232 0.062 Uiso 1 1 calc R U . . .
C53 C 0.8113(3) 0.62752(19) 0.21581(17) 0.0381(7) Uani 1 1 d . . . . .
H53A H 0.852107 0.584968 0.240477 0.057 Uiso 1 1 calc R U . . .
H53B H 0.861566 0.676711 0.230134 0.057 Uiso 1 1 calc R U . . .
H53C H 0.812245 0.614254 0.166322 0.057 Uiso 1 1 calc R U . . .
C54 C 0.3117(3) 0.83706(15) 0.09024(15) 0.0271(6) Uani 1 1 d . . . . .
C55 C 0.4061(3) 0.89738(16) 0.09543(16) 0.0307(6) Uani 1 1 d . . . . .
C56 C 0.3695(4) 0.96306(18) 0.06026(18) 0.0416(8) Uani 1 1 d . . . . .
H56 H 0.431735 1.005015 0.060690 0.050 Uiso 1 1 calc R U . . .
C57 C 0.2438(4) 0.96783(19) 0.02482(18) 0.0422(8) Uani 1 1 d . . . . .
H57 H 0.221259 1.012978 0.001518 0.051 Uiso 1 1 calc R U . . .
C58 C 0.1529(4) 0.90863(18) 0.02314(17) 0.0398(8) Uani 1 1 d . . . . .
H58 H 0.067425 0.913195 -0.001185 0.048 Uiso 1 1 calc R U . . .
C59 C 0.1827(3) 0.84111(16) 0.05650(15) 0.0315(6) Uani 1 1 d . . . . .
C60 C 0.0772(3) 0.77919(19) 0.05859(17) 0.0368(7) Uani 1 1 d . . . . .
H60 H 0.121752 0.727119 0.060988 0.044 Uiso 1 1 calc R U . . .
C61 C 0.0049(4) 0.7955(2) 0.1218(2) 0.0500(9) Uani 1 1 d . . . . .
H61A H 0.068240 0.794563 0.163049 0.075 Uiso 1 1 calc R U . . .
H61B H -0.064132 0.754964 0.121750 0.075 Uiso 1 1 calc R U . . .
H61C H -0.036178 0.847413 0.121534 0.075 Uiso 1 1 calc R U . . .
C62 C -0.0271(4) 0.7726(2) -0.0052(2) 0.0475(9) Uani 1 1 d . . . . .
H62A H -0.086739 0.817709 -0.002504 0.071 Uiso 1 1 calc R U . . .
H62B H -0.078856 0.723629 -0.006878 0.071 Uiso 1 1 calc R U . . .
H62C H 0.018161 0.772403 -0.046800 0.071 Uiso 1 1 calc R U . . .
C63 C 0.5378(3) 0.89666(19) 0.14009(19) 0.0384(7) Uani 1 1 d . . . . .
H63 H 0.556467 0.841250 0.150453 0.046 Uiso 1 1 calc R U . . .
C64 C 0.6532(4) 0.9269(2) 0.1058(2) 0.0515(9) Uani 1 1 d . . . . .
H64A H 0.656709 0.896692 0.061063 0.077 Uiso 1 1 calc R U . . .
H64B H 0.736716 0.920673 0.134847 0.077 Uiso 1 1 calc R U . . .
H64C H 0.640569 0.982763 0.099350 0.077 Uiso 1 1 calc R U . . .
C65 C 0.5290(4) 0.9478(2) 0.2080(2) 0.0512(9) Uani 1 1 d . . . . .
H65A H 0.502674 1.001203 0.198412 0.077 Uiso 1 1 calc R U . . .
H65B H 0.615885 0.949910 0.235459 0.077 Uiso 1 1 calc R U . . .
H65C H 0.462813 0.924855 0.233384 0.077 Uiso 1 1 calc R U . . .
Cl2 Cl 0.65750(7) 0.71634(4) 0.07903(4) 0.0234(2) Uani 0.911(2) 1 d . . P A 1
C66 C 0.4362(3) 0.72488(17) -0.02592(15) 0.0197(6) Uani 0.911(2) 1 d . . P A 1
C67 C 0.5193(3) 0.78140(19) -0.04775(17) 0.0254(7) Uani 0.911(2) 1 d . . P A 1
H67 H 0.606032 0.789794 -0.024255 0.030 Uiso 0.911(2) 1 calc R U P A 1
C68 C 0.4809(4) 0.8259(2) -0.10222(17) 0.0291(8) Uani 0.911(2) 1 d . . P A 1
H68 H 0.540865 0.862760 -0.115908 0.035 Uiso 0.911(2) 1 calc R U P A 1
C69 C 0.3538(4) 0.8153(2) -0.1360(2) 0.0301(8) Uani 0.911(2) 1 d . . P A 1
H69 H 0.324308 0.847211 -0.171491 0.036 Uiso 0.911(2) 1 calc R U P A 1
C70 C 0.2700(3) 0.75844(19) -0.11821(17) 0.0258(7) Uani 0.911(2) 1 d . . P A 1
H70 H 0.183309 0.751126 -0.141942 0.031 Uiso 0.911(2) 1 calc R U P A 1
C71 C 0.3117(3) 0.71069(17) -0.06481(17) 0.0221(6) Uani 0.911(2) 1 d . . P A 1
C72 C 0.2237(3) 0.64578(17) -0.05679(16) 0.0228(6) Uani 0.911(2) 1 d . . P A 1
H72 H 0.131558 0.655920 -0.065835 0.027 Uiso 0.911(2) 1 calc R U P A 1
C73 C 0.2527(3) 0.57343(17) -0.03850(15) 0.0233(6) Uani 0.911(2) 1 d . . P A 1
H73 H 0.178549 0.538744 -0.039729 0.028 Uiso 0.911(2) 1 calc R U P A 1
C74 C 0.3825(3) 0.5401(3) -0.01685(17) 0.0201(6) Uani 0.911(2) 1 d . . P A 1
C75 C 0.3933(3) 0.4586(3) -0.03324(15) 0.0207(6) Uani 0.911(2) 1 d . . P A 1
H75 H 0.317105 0.430640 -0.055895 0.025 Uiso 0.911(2) 1 calc R U P A 1
C76 C 0.5089(4) 0.4157(2) -0.01847(17) 0.0203(7) Uani 0.911(2) 1 d . . P A 1
B2 B 0.4826(3) 0.67760(19) 0.03979(17) 0.0222(6) Uani 0.911(2) 1 d . . P A 1
Cl2A Cl 0.1674(14) 0.6329(7) -0.0120(8) 0.074(5) Uani 0.089(2) 1 d . . P A 2
C66A C 0.375(5) 0.7225(19) -0.032(2) 0.052(5) Uani 0.089(2) 1 d G . P A 2
C71A C 0.508(4) 0.746(2) -0.0223(16) 0.052(5) Uani 0.089(2) 1 d G . P A 2
C70A C 0.558(3) 0.795(2) -0.067(2) 0.052(5) Uani 0.089(2) 1 d G . P A 2
H70A H 0.648649 0.810616 -0.060009 0.062 Uiso 0.089(2) 1 calc R U P A 2
C69A C 0.474(5) 0.820(2) -0.1207(19) 0.052(5) Uani 0.089(2) 1 d G . P A 2
H69A H 0.507815 0.853052 -0.151023 0.062 Uiso 0.089(2) 1 calc R U P A 2
C68A C 0.341(5) 0.796(2) -0.1304(19) 0.052(5) Uani 0.089(2) 1 d G . P A 2
H68A H 0.283938 0.813617 -0.167348 0.062 Uiso 0.089(2) 1 calc R U P A 2
C67A C 0.292(3) 0.748(2) -0.086(2) 0.052(5) Uani 0.089(2) 1 d G . P A 2
H67A H 0.200894 0.731745 -0.092658 0.062 Uiso 0.089(2) 1 calc R U P A 2
C72A C 0.650(5) 0.713(2) 0.015(2) 0.052(5) Uani 0.089(2) 1 d . . P A 2
H72A H 0.726193 0.745970 0.016327 0.062 Uiso 0.089(2) 1 calc R U P A 2
C73A C 0.666(5) 0.645(2) 0.042(2) 0.052(5) Uani 0.089(2) 1 d . . P A 2
H73A H 0.742732 0.637679 0.073542 0.062 Uiso 0.089(2) 1 calc R U P A 2
C74A C 0.454(10) 0.432(4) -0.021(3) 0.052(5) Uani 0.089(2) 1 d . . P A 2
C75A C 0.375(6) 0.501(4) -0.015(3) 0.052(5) Uani 0.089(2) 1 d . . P A 2
H75A H 0.280542 0.498036 -0.024405 0.062 Uiso 0.089(2) 1 calc R U P A 2
C76A C 0.438(10) 0.569(4) 0.005(4) 0.052(5) Uani 0.089(2) 1 d . . P A 2
B2A B 0.358(3) 0.6604(19) 0.0189(18) 0.0222(6) Uani 0.089(2) 1 d . . P A 2
C77 C 0.6230(9) 0.4929(6) 0.6484(5) 0.063(2) Uani 0.5 1 d . . P B -1
H77A H 0.667687 0.543361 0.664926 0.094 Uiso 0.5 1 calc R U P B -1
H77B H 0.689489 0.451673 0.643755 0.094 Uiso 0.5 1 calc R U P B -1
H77C H 0.562587 0.479291 0.681302 0.094 Uiso 0.5 1 calc R U P B -1
C78 C 0.5454(11) 0.4996(5) 0.5803(6) 0.043(2) Uani 0.5 1 d . . P B -1
C79 C 0.4136(9) 0.5234(5) 0.5761(6) 0.054(2) Uani 0.5 1 d . . P B -1
H79 H 0.370978 0.532808 0.616676 0.064 Uiso 0.5 1 calc R U P B -1
C80 C 0.3446(10) 0.5333(5) 0.5133(7) 0.063(3) Uani 0.5 1 d . . P B -1
H80 H 0.255902 0.551614 0.510991 0.076 Uiso 0.5 1 calc R U P B -1
C81 C 0.404(2) 0.5165(12) 0.4532(9) 0.061(6) Uani 0.5 1 d . . P B -1
H81 H 0.355214 0.522346 0.410106 0.073 Uiso 0.5 1 calc R U P B -1
C82 C 0.5326(15) 0.4918(5) 0.4552(5) 0.062(3) Uani 0.5 1 d . . P B -1
H82 H 0.572957 0.481168 0.414028 0.074 Uiso 0.5 1 calc R U P B -1
C83 C 0.604(2) 0.4821(11) 0.5187(7) 0.046(4) Uani 0.5 1 d . . P B -1
H83 H 0.692848 0.463744 0.520473 0.055 Uiso 0.5 1 calc R U P B -1


_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
Cl1 B1 1.947(3) . ?
N1 C12 1.360(3) . ?
N1 C22 1.451(3) . ?
N1 C23 1.380(4) . ?
N2 C12 1.366(4) . ?
N2 C24 1.379(4) . ?
N2 C25 1.463(3) . ?
C1 C2 1.382(4) . ?
C1 C3 1.418(3) . ?
C1 B1 1.619(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.405(4) 2_776 ?
C3 C4 1.458(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.336(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.467(4) . ?
C6 C7 1.406(4) . ?
C6 C11 1.407(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.413(4) . ?
C11 B1 1.633(4) . ?
C12 B1 1.661(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C38 1.526(4) . ?
C14 C15 1.530(4) . ?
C14 C18 1.391(4) . ?
C14 C22 1.391(4) . ?
C15 H15 1.0000 . ?
C15 C16 1.534(4) . ?
C15 C17 1.522(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.395(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(4) . ?
C21 C22 1.402(4) . ?
C21 C38 1.516(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.341(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.408(4) . ?
C25 C33 1.395(4) . ?
C26 C27 1.520(4) . ?
C26 C30 1.390(4) . ?
C27 H27 1.0000 . ?
C27 C28 1.537(4) . ?
C27 C29 1.538(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.379(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(4) . ?
C33 C34 1.529(4) . ?
C34 H34 1.0000 . ?
C34 C35 1.526(4) . ?
C34 C36 1.534(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.541(4) . ?
C38 H38 1.0000 . ?
N3 C39 1.366(3) . ?
N3 C40 1.377(4) . ?
N3 C42 1.468(3) . ?
N4 C39 1.357(3) . ?
N4 C41 1.376(4) . ?
N4 C54 1.466(3) . ?
C39 B2 1.671(4) . ?
C39 B2A 1.82(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.344(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.397(4) . ?
C42 C47 1.393(4) . ?
C43 C44 1.405(4) . ?
C43 C51 1.517(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.373(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.405(4) . ?
C47 C48 1.523(4) . ?
C48 H48 1.0000 . ?
C48 C49 1.538(5) . ?
C48 C50 1.528(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 1.0000 . ?
C51 C52 1.534(4) . ?
C51 C53 1.522(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.389(4) . ?
C54 C59 1.404(4) . ?
C55 C56 1.403(4) . ?
C55 C63 1.516(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.389(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.358(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.398(4) . ?
C59 C60 1.504(5) . ?
C60 H60 1.0000 . ?
C60 C61 1.515(5) . ?
C60 C62 1.547(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 1.0000 . ?
C63 C64 1.523(5) . ?
C63 C65 1.534(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
Cl2 B2 1.939(3) . ?
C66 C67 1.405(5) . ?
C66 C71 1.409(4) . ?
C66 B2 1.619(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.395(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.385(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.381(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.421(4) . ?
C71 C72 1.449(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.343(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.471(4) . ?
C74 C75 1.402(5) . ?
C74 C76 1.409(5) 2_665 ?
C75 H75 0.9500 . ?
C75 C76 1.401(4) . ?
C76 B2 1.610(5) 2_665 ?
Cl2A B2A 2.00(4) . ?
C66A C71A 1.3900 . ?
C66A C67A 1.3900 . ?
C66A B2A 1.55(4) . ?
C71A C70A 1.3900 . ?
C71A C72A 1.66(6) . ?
C70A H70A 0.9500 . ?
C70A C69A 1.3900 . ?
C69A H69A 0.9500 . ?
C69A C68A 1.3900 . ?
C68A H68A 0.9500 . ?
C68A C67A 1.3900 . ?
C67A H67A 0.9500 . ?
C72A H72A 0.9500 . ?
C72A C73A 1.33(5) . ?
C73A H73A 0.9500 . ?
C73A C74A 1.78(8) 2_665 ?
C74A C75A 1.42(7) . ?
C74A C76A 1.11(10) 2_665 ?
C75A H75A 0.9500 . ?
C75A C76A 1.33(8) . ?
C76A B2A 1.77(6) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C78 1.495(14) . ?
C78 C79 1.392(13) . ?
C78 C83 1.413(16) . ?
C79 H79 0.9500 . ?
C79 C80 1.378(16) . ?
C80 H80 0.9500 . ?
C80 C81 1.393(19) . ?
C81 H81 0.9500 . ?
C81 C82 1.36(2) . ?
C82 H82 0.9500 . ?
C82 C83 1.400(19) . ?
C83 H83 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
C12 N1 C22 129.0(2) . . ?
C12 N1 C23 111.1(2) . . ?
C23 N1 C22 119.8(2) . . ?
C12 N2 C24 110.6(2) . . ?
C12 N2 C25 130.1(2) . . ?
C24 N2 C25 119.1(2) . . ?
C2 C1 C3 115.7(2) . . ?
C2 C1 B1 122.0(2) . . ?
C3 C1 B1 122.3(2) . . ?
C1 C2 H2 117.4 . . ?
C1 C2 C3 125.2(2) . 2_776 ?
C3 C2 H2 117.4 2_776 . ?
C1 C3 C4 125.1(2) . . ?
C2 C3 C1 119.1(2) 2_776 . ?
C2 C3 C4 115.8(2) 2_776 . ?
C3 C4 H4 114.8 . . ?
C5 C4 C3 130.5(2) . . ?
C5 C4 H4 114.8 . . ?
C4 C5 H5 115.5 . . ?
C4 C5 C6 129.0(3) . . ?
C6 C5 H5 115.5 . . ?
C7 C6 C5 114.8(2) . . ?
C7 C6 C11 120.7(2) . . ?
C11 C6 C5 124.5(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.6(3) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.4(3) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 118.4 . . ?
C9 C10 C11 123.2(3) . . ?
C11 C10 H10 118.4 . . ?
C6 C11 C10 115.7(3) . . ?
C6 C11 B1 122.6(2) . . ?
C10 C11 B1 121.6(2) . . ?
N1 C12 N2 104.1(2) . . ?
N1 C12 B1 127.2(2) . . ?
N2 C12 B1 127.3(2) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C38 C13 H13A 109.5 . . ?
C38 C13 H13B 109.5 . . ?
C38 C13 H13C 109.5 . . ?
C18 C14 C15 120.3(3) . . ?
C18 C14 C22 117.4(3) . . ?
C22 C14 C15 122.2(3) . . ?
C14 C15 H15 108.2 . . ?
C14 C15 C16 109.9(2) . . ?
C16 C15 H15 108.2 . . ?
C17 C15 C14 113.2(3) . . ?
C17 C15 H15 108.2 . . ?
C17 C15 C16 108.9(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18 119.6 . . ?
C14 C18 C19 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C22 116.5(3) . . ?
C20 C21 C38 120.6(2) . . ?
C22 C21 C38 122.8(3) . . ?
C14 C22 N1 118.2(2) . . ?
C14 C22 C21 123.5(3) . . ?
C21 C22 N1 118.0(2) . . ?
N1 C23 H23 126.6 . . ?
C24 C23 N1 106.7(2) . . ?
C24 C23 H23 126.6 . . ?
N2 C24 H24 126.3 . . ?
C23 C24 N2 107.3(2) . . ?
C23 C24 H24 126.3 . . ?
C26 C25 N2 118.8(2) . . ?
C33 C25 N2 117.6(2) . . ?
C33 C25 C26 123.3(3) . . ?
C25 C26 C27 122.6(2) . . ?
C30 C26 C25 116.3(3) . . ?
C30 C26 C27 121.1(2) . . ?
C26 C27 H27 108.0 . . ?
C26 C27 C28 111.8(2) . . ?
C26 C27 C29 113.0(2) . . ?
C28 C27 H27 108.0 . . ?
C28 C27 C29 107.9(2) . . ?
C29 C27 H27 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30 119.1 . . ?
C31 C30 C26 121.9(3) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.1(3) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.1(3) . . ?
C33 C32 H32 119.5 . . ?
C25 C33 C34 123.2(3) . . ?
C32 C33 C25 117.2(2) . . ?
C32 C33 C34 119.6(3) . . ?
C33 C34 H34 108.1 . . ?
C33 C34 C36 109.6(2) . . ?
C35 C34 C33 112.7(2) . . ?
C35 C34 H34 108.1 . . ?
C35 C34 C36 110.1(3) . . ?
C36 C34 H34 108.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
C13 C38 C37 109.8(2) . . ?
C13 C38 H38 107.8 . . ?
C21 C38 C13 113.2(3) . . ?
C21 C38 C37 110.0(2) . . ?
C21 C38 H38 107.8 . . ?
C37 C38 H38 107.8 . . ?
C1 B1 Cl1 107.85(18) . . ?
C1 B1 C11 113.2(2) . . ?
C1 B1 C12 112.2(2) . . ?
C11 B1 Cl1 108.12(18) . . ?
C11 B1 C12 115.5(2) . . ?
C12 B1 Cl1 98.61(16) . . ?
C39 N3 C40 110.8(2) . . ?
C39 N3 C42 128.7(2) . . ?
C40 N3 C42 120.5(2) . . ?
C39 N4 C41 111.2(2) . . ?
C39 N4 C54 129.2(2) . . ?
C41 N4 C54 119.5(2) . . ?
N3 C39 B2 125.5(2) . . ?
N3 C39 B2A 125.4(10) . . ?
N4 C39 N3 104.0(2) . . ?
N4 C39 B2 128.9(2) . . ?
N4 C39 B2A 117.2(10) . . ?
N3 C40 H40 126.5 . . ?
C41 C40 N3 107.1(3) . . ?
C41 C40 H40 126.5 . . ?
N4 C41 H41 126.6 . . ?
C40 C41 N4 106.8(3) . . ?
C40 C41 H41 126.6 . . ?
C43 C42 N3 117.5(3) . . ?
C47 C42 N3 118.5(2) . . ?
C47 C42 C43 123.8(2) . . ?
C42 C43 C44 116.3(3) . . ?
C42 C43 C51 123.9(2) . . ?
C44 C43 C51 119.7(3) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.6(3) . . ?
C45 C44 H44 119.2 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.9(3) . . ?
C47 C46 H46 119.6 . . ?
C42 C47 C46 116.8(3) . . ?
C42 C47 C48 122.4(2) . . ?
C46 C47 C48 120.7(3) . . ?
C47 C48 H48 108.4 . . ?
C47 C48 C49 109.5(3) . . ?
C47 C48 C50 113.7(2) . . ?
C49 C48 H48 108.4 . . ?
C50 C48 H48 108.4 . . ?
C50 C48 C49 108.3(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C43 C51 H51 108.0 . . ?
C43 C51 C52 109.9(3) . . ?
C43 C51 C53 113.5(3) . . ?
C52 C51 H51 108.0 . . ?
C53 C51 H51 108.0 . . ?
C53 C51 C52 109.3(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 N4 117.9(3) . . ?
C55 C54 C59 123.9(3) . . ?
C59 C54 N4 117.8(3) . . ?
C54 C55 C56 116.1(3) . . ?
C54 C55 C63 123.1(3) . . ?
C56 C55 C63 120.6(3) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 C55 121.2(3) . . ?
C57 C56 H56 119.4 . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.7(3) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.3(3) . . ?
C59 C58 H58 119.3 . . ?
C54 C59 C60 122.9(3) . . ?
C58 C59 C54 116.6(3) . . ?
C58 C59 C60 120.4(3) . . ?
C59 C60 H60 108.1 . . ?
C59 C60 C61 110.9(3) . . ?
C59 C60 C62 113.3(3) . . ?
C61 C60 H60 108.1 . . ?
C61 C60 C62 108.2(3) . . ?
C62 C60 H60 108.1 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C55 C63 H63 108.5 . . ?
C55 C63 C64 112.8(3) . . ?
C55 C63 C65 109.7(3) . . ?
C64 C63 H63 108.5 . . ?
C64 C63 C65 108.7(3) . . ?
C65 C63 H63 108.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C71 116.6(3) . . ?
C67 C66 B2 121.5(3) . . ?
C71 C66 B2 121.9(3) . . ?
C66 C67 H67 118.4 . . ?
C68 C67 C66 123.2(3) . . ?
C68 C67 H67 118.4 . . ?
C67 C68 H68 120.5 . . ?
C69 C68 C67 119.0(3) . . ?
C69 C68 H68 120.5 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0(3) . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 119.6 . . ?
C69 C70 C71 120.9(3) . . ?
C71 C70 H70 119.6 . . ?
C66 C71 C70 120.0(3) . . ?
C66 C71 C72 123.6(3) . . ?
C70 C71 C72 116.2(3) . . ?
C71 C72 H72 115.1 . . ?
C73 C72 C71 129.8(3) . . ?
C73 C72 H72 115.1 . . ?
C72 C73 H73 115.3 . . ?
C72 C73 C74 129.4(3) . . ?
C74 C73 H73 115.3 . . ?
C75 C74 C73 115.4(4) . . ?
C75 C74 C76 120.3(3) . 2_665 ?
C76 C74 C73 124.3(4) 2_665 . ?
C74 C75 H75 117.8 . . ?
C76 C75 C74 124.4(3) . . ?
C76 C75 H75 117.8 . . ?
C74 C76 B2 122.1(4) 2_665 2_665 ?
C75 C76 C74 115.2(3) . 2_665 ?
C75 C76 B2 122.6(4) . 2_665 ?
C39 B2 Cl2 98.93(19) . . ?
C66 B2 C39 115.0(2) . . ?
C66 B2 Cl2 108.5(2) . . ?
C76 B2 C39 113.4(2) 2_665 . ?
C76 B2 Cl2 108.5(2) 2_665 . ?
C76 B2 C66 111.6(3) 2_665 . ?
C71A C66A C67A 120.0 . . ?
C71A C66A B2A 107(3) . . ?
C67A C66A B2A 133(3) . . ?
C66A C71A C72A 137(3) . . ?
C70A C71A C66A 120.0 . . ?
C70A C71A C72A 100(3) . . ?
C71A C70A H70A 120.0 . . ?
C71A C70A C69A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C68A C69A C70A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C69A C68A C67A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C68A C67A C66A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C71A C72A H72A 116.8 . . ?
C73A C72A C71A 126(4) . . ?
C73A C72A H72A 116.8 . . ?
C72A C73A H73A 119.8 . . ?
C74A C73A H73A 119.8 2_665 . ?
C76A C74A C75A 124(5) 2_665 . ?
C74A C75A H75A 121.6 . . ?
C76A C75A C74A 117(6) . . ?
C76A C75A H75A 121.6 . . ?
C74A C76A C75A 118(5) 2_665 . ?
C74A C76A B2A 117(8) 2_665 . ?
C75A C76A B2A 124(8) . . ?
C39 B2A Cl2A 117.4(18) . . ?
C66A B2A C39 112(2) . . ?
C66A B2A Cl2A 97(3) . . ?
C66A B2A C76A 118(3) . . ?
C76A B2A C39 109(3) . . ?
C76A B2A Cl2A 103(4) . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
C79 C78 C77 120.6(9) . . ?
C79 C78 C83 118.6(14) . . ?
C83 C78 C77 120.9(12) . . ?
C78 C79 H79 119.8 . . ?
C80 C79 C78 120.3(12) . . ?
C80 C79 H79 119.8 . . ?
C79 C80 H80 119.9 . . ?
C79 C80 C81 120.3(11) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 H81 119.5 . . ?
C82 C81 C80 120.9(15) . . ?
C82 C81 H81 119.5 . . ?
C81 C82 H82 120.3 . . ?
C81 C82 C83 119.4(12) . . ?
C83 C82 H82 120.3 . . ?
C78 C83 H83 119.8 . . ?
C82 C83 C78 120.5(16) . . ?
C82 C83 H83 119.8 . . ?

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 C12 B1 Cl1 80.7(3) . . . . ?
N1 C12 B1 C1 -165.9(2) . . . . ?
N1 C12 B1 C11 -34.2(3) . . . . ?
N1 C23 C24 N2 -0.5(3) . . . . ?
N2 C12 B1 Cl1 -83.9(3) . . . . ?
N2 C12 B1 C1 29.5(3) . . . . ?
N2 C12 B1 C11 161.2(2) . . . . ?
N2 C25 C26 C27 0.0(4) . . . . ?
N2 C25 C26 C30 -178.4(2) . . . . ?
N2 C25 C33 C32 176.8(2) . . . . ?
N2 C25 C33 C34 -1.2(4) . . . . ?
C1 C3 C4 C5 29.2(5) . . . . ?
C2 C1 C3 C2 1.7(4) . . . 2_776 ?
C2 C1 C3 C4 -178.7(3) . . . . ?
C2 C1 B1 Cl1 8.4(3) . . . . ?
C2 C1 B1 C11 127.9(3) . . . . ?
C2 C1 B1 C12 -99.1(3) . . . . ?
C2 C3 C4 C5 -151.2(3) 2_776 . . . ?
C3 C1 C2 C3 -1.8(4) . . . 2_776 ?
C3 C1 B1 Cl1 -172.1(2) . . . . ?
C3 C1 B1 C11 -52.5(3) . . . . ?
C3 C1 B1 C12 80.4(3) . . . . ?
C3 C4 C5 C6 4.5(5) . . . . ?
C4 C5 C6 C7 144.9(3) . . . . ?
C4 C5 C6 C11 -33.1(4) . . . . ?
C5 C6 C7 C8 -175.0(3) . . . . ?
C5 C6 C11 C10 174.0(3) . . . . ?
C5 C6 C11 B1 -4.4(4) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C6 C11 B1 Cl1 174.7(2) . . . . ?
C6 C11 B1 C1 55.3(3) . . . . ?
C6 C11 B1 C12 -75.9(3) . . . . ?
C7 C6 C11 C10 -3.9(4) . . . . ?
C7 C6 C11 B1 177.7(2) . . . . ?
C7 C8 C9 C10 -1.7(5) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C9 C10 C11 C6 2.1(4) . . . . ?
C9 C10 C11 B1 -179.6(3) . . . . ?
C10 C11 B1 Cl1 -3.5(3) . . . . ?
C10 C11 B1 C1 -122.9(3) . . . . ?
C10 C11 B1 C12 105.8(3) . . . . ?
C11 C6 C7 C8 3.1(4) . . . . ?
C12 N1 C22 C14 89.6(3) . . . . ?
C12 N1 C22 C21 -96.5(3) . . . . ?
C12 N1 C23 C24 -0.1(3) . . . . ?
C12 N2 C24 C23 0.9(3) . . . . ?
C12 N2 C25 C26 -88.7(3) . . . . ?
C12 N2 C25 C33 97.3(3) . . . . ?
C14 C18 C19 C20 -1.8(4) . . . . ?
C15 C14 C18 C19 174.1(3) . . . . ?
C15 C14 C22 N1 2.8(4) . . . . ?
C15 C14 C22 C21 -170.7(3) . . . . ?
C18 C14 C15 C16 -91.0(3) . . . . ?
C18 C14 C15 C17 31.0(4) . . . . ?
C18 C14 C22 N1 178.9(2) . . . . ?
C18 C14 C22 C21 5.4(4) . . . . ?
C18 C19 C20 C21 2.6(4) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C19 C20 C21 C38 -176.2(3) . . . . ?
C20 C21 C22 N1 -178.1(2) . . . . ?
C20 C21 C22 C14 -4.6(4) . . . . ?
C20 C21 C38 C13 -45.9(4) . . . . ?
C20 C21 C38 C37 77.5(3) . . . . ?
C22 N1 C12 N2 -177.5(2) . . . . ?
C22 N1 C12 B1 15.0(4) . . . . ?
C22 N1 C23 C24 178.2(2) . . . . ?
C22 C14 C15 C16 85.0(3) . . . . ?
C22 C14 C15 C17 -153.0(3) . . . . ?
C22 C14 C18 C19 -2.1(4) . . . . ?
C22 C21 C38 C13 137.7(3) . . . . ?
C22 C21 C38 C37 -98.9(3) . . . . ?
C23 N1 C12 N2 0.6(3) . . . . ?
C23 N1 C12 B1 -166.8(2) . . . . ?
C23 N1 C22 C14 -88.4(3) . . . . ?
C23 N1 C22 C21 85.5(3) . . . . ?
C24 N2 C12 N1 -0.9(3) . . . . ?
C24 N2 C12 B1 166.5(2) . . . . ?
C24 N2 C25 C26 95.0(3) . . . . ?
C24 N2 C25 C33 -79.0(3) . . . . ?
C25 N2 C12 N1 -177.5(2) . . . . ?
C25 N2 C12 B1 -10.1(4) . . . . ?
C25 N2 C24 C23 177.9(2) . . . . ?
C25 C26 C27 C28 -78.5(3) . . . . ?
C25 C26 C27 C29 159.5(3) . . . . ?
C25 C26 C30 C31 3.2(4) . . . . ?
C25 C33 C34 C35 -134.8(3) . . . . ?
C25 C33 C34 C36 102.2(3) . . . . ?
C26 C25 C33 C32 3.2(4) . . . . ?
C26 C25 C33 C34 -174.9(3) . . . . ?
C26 C30 C31 C32 -0.2(5) . . . . ?
C27 C26 C30 C31 -175.2(3) . . . . ?
C30 C26 C27 C28 99.8(3) . . . . ?
C30 C26 C27 C29 -22.2(4) . . . . ?
C30 C31 C32 C33 -1.6(5) . . . . ?
C31 C32 C33 C25 0.1(4) . . . . ?
C31 C32 C33 C34 178.3(3) . . . . ?
C32 C33 C34 C35 47.2(4) . . . . ?
C32 C33 C34 C36 -75.8(3) . . . . ?
C33 C25 C26 C27 173.6(3) . . . . ?
C33 C25 C26 C30 -4.8(4) . . . . ?
C38 C21 C22 N1 -1.6(4) . . . . ?
C38 C21 C22 C14 172.0(3) . . . . ?
B1 C1 C2 C3 177.8(2) . . . 2_776 ?
B1 C1 C3 C2 -177.9(2) . . . 2_776 ?
B1 C1 C3 C4 1.7(4) . . . . ?
N3 C39 B2 Cl2 -78.7(3) . . . . ?
N3 C39 B2 C66 166.0(3) . . . . ?
N3 C39 B2 C76 36.0(4) . . . 2_665 ?
N3 C39 B2A Cl2A 72(2) . . . . ?
N3 C39 B2A C66A -176(2) . . . . ?
N3 C39 B2A C76A -44(4) . . . . ?
N3 C40 C41 N4 -0.1(3) . . . . ?
N3 C42 C43 C44 178.8(2) . . . . ?
N3 C42 C43 C51 1.3(4) . . . . ?
N3 C42 C47 C46 -179.7(2) . . . . ?
N3 C42 C47 C48 -2.4(4) . . . . ?
N4 C39 B2 Cl2 84.5(3) . . . . ?
N4 C39 B2 C66 -30.8(4) . . . . ?
N4 C39 B2 C76 -160.8(3) . . . 2_665 ?
N4 C39 B2A Cl2A -61.9(19) . . . . ?
N4 C39 B2A C66A 50(3) . . . . ?
N4 C39 B2A C76A -178(3) . . . . ?
N4 C54 C55 C56 -177.4(3) . . . . ?
N4 C54 C55 C63 -1.6(4) . . . . ?
N4 C54 C59 C58 176.9(3) . . . . ?
N4 C54 C59 C60 0.4(4) . . . . ?
C39 N3 C40 C41 2.0(3) . . . . ?
C39 N3 C42 C43 97.8(4) . . . . ?
C39 N3 C42 C47 -87.6(4) . . . . ?
C39 N4 C41 C40 -1.9(4) . . . . ?
C39 N4 C54 C55 -92.9(4) . . . . ?
C39 N4 C54 C59 93.7(4) . . . . ?
C40 N3 C39 N4 -3.0(3) . . . . ?
C40 N3 C39 B2 163.5(3) . . . . ?
C40 N3 C39 B2A -142.1(13) . . . . ?
C40 N3 C42 C43 -80.1(3) . . . . ?
C40 N3 C42 C47 94.5(3) . . . . ?
C41 N4 C39 N3 3.0(3) . . . . ?
C41 N4 C39 B2 -162.9(3) . . . . ?
C41 N4 C39 B2A 146.1(12) . . . . ?
C41 N4 C54 C55 86.2(3) . . . . ?
C41 N4 C54 C59 -87.3(3) . . . . ?
C42 N3 C39 N4 178.9(3) . . . . ?
C42 N3 C39 B2 -14.5(5) . . . . ?
C42 N3 C39 B2A 39.9(14) . . . . ?
C42 N3 C40 C41 -179.8(3) . . . . ?
C42 C43 C44 C45 -0.6(4) . . . . ?
C42 C43 C51 C52 100.6(3) . . . . ?
C42 C43 C51 C53 -136.7(3) . . . . ?
C42 C47 C48 C49 -80.8(3) . . . . ?
C42 C47 C48 C50 157.8(3) . . . . ?
C43 C42 C47 C46 -5.4(4) . . . . ?
C43 C42 C47 C48 171.8(3) . . . . ?
C43 C44 C45 C46 -1.9(5) . . . . ?
C44 C43 C51 C52 -76.8(3) . . . . ?
C44 C43 C51 C53 45.9(4) . . . . ?
C44 C45 C46 C47 0.8(5) . . . . ?
C45 C46 C47 C42 2.7(4) . . . . ?
C45 C46 C47 C48 -174.7(3) . . . . ?
C46 C47 C48 C49 96.3(3) . . . . ?
C46 C47 C48 C50 -25.0(4) . . . . ?
C47 C42 C43 C44 4.4(4) . . . . ?
C47 C42 C43 C51 -173.0(3) . . . . ?
C51 C43 C44 C45 176.9(3) . . . . ?
C54 N4 C39 N3 -177.9(3) . . . . ?
C54 N4 C39 B2 16.2(5) . . . . ?
C54 N4 C39 B2A -34.8(13) . . . . ?
C54 N4 C41 C40 178.9(3) . . . . ?
C54 C55 C56 C57 2.4(5) . . . . ?
C54 C55 C63 C64 139.4(3) . . . . ?
C54 C55 C63 C65 -99.3(4) . . . . ?
C54 C59 C60 C61 85.5(4) . . . . ?
C54 C59 C60 C62 -152.6(3) . . . . ?
C55 C54 C59 C58 3.9(4) . . . . ?
C55 C54 C59 C60 -172.6(3) . . . . ?
C55 C56 C57 C58 -0.2(5) . . . . ?
C56 C55 C63 C64 -45.0(4) . . . . ?
C56 C55 C63 C65 76.3(4) . . . . ?
C56 C57 C58 C59 -0.3(5) . . . . ?
C57 C58 C59 C54 -1.4(5) . . . . ?
C57 C58 C59 C60 175.2(3) . . . . ?
C58 C59 C60 C61 -90.9(4) . . . . ?
C58 C59 C60 C62 31.0(4) . . . . ?
C59 C54 C55 C56 -4.4(4) . . . . ?
C59 C54 C55 C63 171.4(3) . . . . ?
C63 C55 C56 C57 -173.4(3) . . . . ?
C66 C67 C68 C69 1.3(5) . . . . ?
C66 C71 C72 C73 -31.3(5) . . . . ?
C67 C66 C71 C70 -6.7(4) . . . . ?
C67 C66 C71 C72 169.2(3) . . . . ?
C67 C66 B2 C39 111.7(3) . . . . ?
C67 C66 B2 Cl2 2.1(3) . . . . ?
C67 C66 B2 C76 -117.4(3) . . . 2_665 ?
C67 C68 C69 C70 -3.6(5) . . . . ?
C68 C69 C70 C71 0.7(5) . . . . ?
C69 C70 C71 C66 4.7(5) . . . . ?
C69 C70 C71 C72 -171.6(3) . . . . ?
C70 C71 C72 C73 144.8(3) . . . . ?
C71 C66 C67 C68 3.9(4) . . . . ?
C71 C66 B2 C39 -69.3(4) . . . . ?
C71 C66 B2 Cl2 -179.0(2) . . . . ?
C71 C66 B2 C76 61.6(4) . . . 2_665 ?
C71 C72 C73 C74 4.4(6) . . . . ?
C72 C73 C74 C75 -149.6(3) . . . . ?
C72 C73 C74 C76 30.8(5) . . . 2_665 ?
C73 C74 C75 C76 178.7(3) . . . . ?
C74 C75 C76 C74 1.7(5) . . . 2_665 ?
C74 C75 C76 B2 -178.7(3) . . . 2_665 ?
C76 C74 C75 C76 -1.8(5) 2_665 . . . ?
B2 C66 C67 C68 -177.1(3) . . . . ?
B2 C66 C71 C70 174.3(3) . . . . ?
B2 C66 C71 C72 -9.8(4) . . . . ?
C66A C71A C70A C69A 0.0 . . . . ?
C66A C71A C72A C73A 6(6) . . . . ?
C71A C66A C67A C68A 0.0 . . . . ?
C71A C66A B2A C39 61(3) . . . . ?
C71A C66A B2A Cl2A -175.7(17) . . . . ?
C71A C66A B2A C76A -67(5) . . . . ?
C71A C70A C69A C68A 0.0 . . . . ?
C71A C72A C73A C74A 18(7) . . . 2_665 ?
C70A C71A C72A C73A -154(4) . . . . ?
C70A C69A C68A C67A 0.0 . . . . ?
C69A C68A C67A C66A 0.0 . . . . ?
C67A C66A C71A C70A 0.0 . . . . ?
C67A C66A C71A C72A -156(4) . . . . ?
C67A C66A B2A C39 -129(3) . . . . ?
C67A C66A B2A Cl2A -5(3) . . . . ?
C67A C66A B2A C76A 104(5) . . . . ?
C72A C71A C70A C69A 164(3) . . . . ?
C73A C74A C75A C76A 176(5) 2_665 . . . ?
C74A C75A C76A C74A -7(11) . . . 2_665 ?
C74A C75A C76A B2A -178(4) . . . . ?
C74A C76A B2A C39 -52(7) 2_665 . . . ?
C74A C76A B2A Cl2A -177(6) 2_665 . . . ?
C74A C76A B2A C66A 77(7) 2_665 . . . ?
C75A C76A B2A C39 120(6) . . . . ?
C75A C76A B2A Cl2A -5(6) . . . . ?
C75A C76A B2A C66A -111(6) . . . . ?
C76A C74A C75A C76A 7(11) 2_665 . . . ?
B2A C66A C71A C70A 172(3) . . . . ?
B2A C66A C71A C72A 16(4) . . . . ?
B2A C66A C67A C68A -170(4) . . . . ?
C77 C78 C79 C80 176.7(8) . . . . ?
C77 C78 C83 C82 -177.3(10) . . . . ?
C78 C79 C80 C81 2.6(17) . . . . ?
C79 C78 C83 C82 3(2) . . . . ?
C79 C80 C81 C82 -1(2) . . . . ?
C80 C81 C82 C83 1(3) . . . . ?
C81 C82 C83 C78 -1(3) . . . . ?
C83 C78 C79 C80 -3.2(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2Cl
_database_code_depnum_ccdc_archive 'CCDC 2344134'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie '
;University of Virginia
United States of America
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_audit_creation_date             2021-12-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H42 B Cl N, 2(C4 H8 O)'
_chemical_formula_sum            'C41 H58 B Cl N O2'
_chemical_formula_weight         643.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.7297(12)
_cell_length_b                   18.7599(8)
_cell_length_c                   15.6595(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.779(2)
_cell_angle_gamma                90
_cell_volume                     7198.0(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      33.696
_cell_measurement_theta_min      2.538
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.6126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1317 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.8204.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 1.00 0.1770
1.00 -1.00 -1.00 0.2280
1.00 0.00 1.00 0.1370
-1.00 0.00 -1.00 0.1880
1.00 -1.00 0.00 0.1820
-1.00 1.00 0.00 0.2000
1.00 -1.00 1.00 0.1390
-1.00 1.00 -1.00 0.2010
0.00 0.00 1.00 0.1620
0.00 0.00 -1.00 0.2480
0.00 -1.00 1.00 0.1390
0.00 1.00 -1.00 0.2220
0.00 -1.00 0.00 0.2280
0.00 1.00 0.00 0.2280
-1.00 -1.00 1.00 0.1640
1.00 1.00 -1.00 0.2210
-1.00 0.00 1.00 0.1700
1.00 0.00 -1.00 0.2600
-1.00 -1.00 0.00 0.1920
1.00 1.00 0.00 0.2130
0.00 -1.00 -1.00 0.1940
-1.00 -1.00 -1.00 0.1530
1.00 1.00 1.00 0.1300
1.00 0.00 0.00 0.1010
-1.00 0.00 0.00 0.0740

_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.426
_exptl_crystal_size_min          0.202
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns.reduction_process narrow-frame
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            83023
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.788
_diffrn_reflns_theta_min         1.972
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'Photon III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa four--circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'one pinhole collimator 0.8 mm'
_diffrn_radiation_monochromator  'HELIOS double bounce multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11072
_reflns_number_total             14377
_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.bruker_data_scaling   
'SADABS--2016/2 -- Bruker AXS area detector scaling and absorption correction'
_computing.cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing.data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing.structure_refinement  'SHELXL--2018/3 (Sheldrick, 2018)'
_computing.structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Instrument Service V6.2.14'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.856
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         14377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.050
_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)+(0.0964P)²+8.5487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1917
_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(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=1-FVAR(1)
 Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=FVAR(1)
 Sof(H35C)=Sof(H35D)=Sof(H37C)=Sof(H37D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=1-FVAR(2)
 Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H37A)=Sof(H37B)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C24(H24), C31(H31)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B), C34(H34A,H34B), C35(H35A,
 H35B), C35(H35C,H35D), C36(H36A,H36B), C37(H37A,H37B), C37(H37C,H37D),
 C38(H38A,H38B), C38(H38C,H38D), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
  C39A(H39C,H39D), C36A(H36C,H36D)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C27(H27), C28(H28),
 C29(H29)
3.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C)
;
_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
Cl1 Cl 0.29281(2) 0.55591(2) 0.61387(2) 0.02193(8) Uani 1 1 d . . . . .
N1 N 0.32604(4) 0.55174(5) 0.42313(6) 0.01695(18) Uani 1 1 d . . . . .
C1 C 0.24642(5) 0.67266(7) 0.50520(8) 0.0202(2) Uani 1 1 d . . . . .
C2 C 0.28142(5) 0.71356(7) 0.56266(8) 0.0216(2) Uani 1 1 d . . . . .
H2 H 0.303154 0.689392 0.608364 0.026 Uiso 1 1 calc R U . . .
C3 C 0.21299(5) 0.71219(7) 0.44190(8) 0.0214(2) Uani 1 1 d . . . . .
C4 C 0.16854(5) 0.68219(8) 0.38173(9) 0.0246(2) Uani 1 1 d . . . . .
H4 H 0.161527 0.705735 0.327657 0.030 Uiso 1 1 calc R U . . .
C5 C 0.13615(6) 0.62625(9) 0.39160(9) 0.0276(3) Uani 1 1 d . . . . .
H5 H 0.109663 0.615575 0.343515 0.033 Uiso 1 1 calc R U . . .
C6 C 0.13606(6) 0.57953(9) 0.46621(9) 0.0292(3) Uani 1 1 d . . . . .
C7 C 0.08418(7) 0.55457(14) 0.47929(12) 0.0486(5) Uani 1 1 d . . . . .
H7 H 0.053323 0.567144 0.439184 0.058 Uiso 1 1 calc R U . . .
C8 C 0.07702(8) 0.51234(19) 0.54883(14) 0.0681(9) Uani 1 1 d . . . . .
H8 H 0.041632 0.496336 0.556996 0.082 Uiso 1 1 calc R U . . .
C9 C 0.12208(8) 0.49360(17) 0.60654(12) 0.0576(7) Uani 1 1 d . . . . .
H9 H 0.117764 0.464785 0.655046 0.069 Uiso 1 1 calc R U . . .
C10 C 0.17367(6) 0.51687(11) 0.59366(10) 0.0352(3) Uani 1 1 d . . . . .
H10 H 0.204052 0.503231 0.634107 0.042 Uiso 1 1 calc R U . . .
C11 C 0.18296(5) 0.55986(8) 0.52318(9) 0.0248(2) Uani 1 1 d . . . . .
C12 C 0.27673(5) 0.53871(7) 0.44257(7) 0.0177(2) Uani 1 1 d . . . . .
C13 C 0.25805(5) 0.46485(7) 0.40760(8) 0.0204(2) Uani 1 1 d . . . . .
C14 C 0.20564(5) 0.47416(8) 0.34220(9) 0.0244(2) Uani 1 1 d . . . . .
H14A H 0.176125 0.492852 0.372807 0.029 Uiso 1 1 calc R U . . .
H14B H 0.212622 0.509813 0.298379 0.029 Uiso 1 1 calc R U . . .
C15 C 0.18648(6) 0.40443(9) 0.29664(10) 0.0304(3) Uani 1 1 d . . . . .
H15A H 0.154666 0.413916 0.253654 0.046 Uiso 1 1 calc R U . . .
H15B H 0.176523 0.370190 0.339136 0.046 Uiso 1 1 calc R U . . .
H15C H 0.216007 0.384638 0.268031 0.046 Uiso 1 1 calc R U . . .
C16 C 0.24607(6) 0.41413(8) 0.48162(9) 0.0267(3) Uani 1 1 d . . . . .
H16A H 0.265213 0.433095 0.536543 0.032 Uiso 1 1 calc R U . . .
H16B H 0.206448 0.416064 0.485294 0.032 Uiso 1 1 calc R U . . .
C17 C 0.26215(9) 0.33626(9) 0.47448(10) 0.0372(4) Uani 1 1 d . . . . .
H17A H 0.246903 0.317809 0.417747 0.056 Uiso 1 1 calc R U . . .
H17B H 0.247873 0.308531 0.519533 0.056 Uiso 1 1 calc R U . . .
H17C H 0.302018 0.332292 0.481547 0.056 Uiso 1 1 calc R U . . .
C18 C 0.30473(5) 0.44169(7) 0.35745(8) 0.0213(2) Uani 1 1 d . . . . .
H18A H 0.311897 0.389986 0.364819 0.026 Uiso 1 1 calc R U . . .
H18B H 0.295183 0.451964 0.295221 0.026 Uiso 1 1 calc R U . . .
C19 C 0.35440(5) 0.48453(6) 0.39499(8) 0.0195(2) Uani 1 1 d . . . . .
C20 C 0.38438(6) 0.44748(7) 0.47510(9) 0.0230(2) Uani 1 1 d . . . . .
H20A H 0.417356 0.474496 0.496537 0.035 Uiso 1 1 calc R U . . .
H20B H 0.394553 0.399066 0.459958 0.035 Uiso 1 1 calc R U . . .
H20C H 0.360390 0.445207 0.519968 0.035 Uiso 1 1 calc R U . . .
C21 C 0.39387(6) 0.49928(7) 0.33073(9) 0.0238(2) Uani 1 1 d . . . . .
H21A H 0.373431 0.514710 0.275846 0.036 Uiso 1 1 calc R U . . .
H21B H 0.414247 0.455744 0.321656 0.036 Uiso 1 1 calc R U . . .
H21C H 0.419398 0.536890 0.353236 0.036 Uiso 1 1 calc R U . . .
C22 C 0.35090(5) 0.62276(6) 0.42224(7) 0.0174(2) Uani 1 1 d . . . . .
C23 C 0.33549(5) 0.66283(7) 0.34662(8) 0.0206(2) Uani 1 1 d . . . . .
C24 C 0.30678(6) 0.63156(8) 0.26266(8) 0.0236(2) Uani 1 1 d . . . . .
H24 H 0.300797 0.579599 0.272116 0.028 Uiso 1 1 calc R U . . .
C25 C 0.25136(7) 0.66551(10) 0.23176(10) 0.0337(3) Uani 1 1 d . . . . .
H25A H 0.225796 0.654191 0.272477 0.050 Uiso 1 1 calc R U . . .
H25B H 0.237202 0.646752 0.174685 0.050 Uiso 1 1 calc R U . . .
H25C H 0.255562 0.717329 0.228307 0.050 Uiso 1 1 calc R U . . .
C26 C 0.34412(7) 0.63887(9) 0.19213(9) 0.0299(3) Uani 1 1 d . . . . .
H26A H 0.345746 0.688976 0.174968 0.045 Uiso 1 1 calc R U . . .
H26B H 0.329509 0.610089 0.142053 0.045 Uiso 1 1 calc R U . . .
H26C H 0.380879 0.622200 0.214457 0.045 Uiso 1 1 calc R U . . .
C27 C 0.35214(6) 0.73377(7) 0.34577(9) 0.0245(2) Uani 1 1 d . . . . .
H27 H 0.340377 0.762430 0.296750 0.029 Uiso 1 1 calc R U . . .
C28 C 0.38539(6) 0.76329(7) 0.41476(9) 0.0242(2) Uani 1 1 d . . . . .
H28 H 0.395000 0.812306 0.414231 0.029 Uiso 1 1 calc R U . . .
C29 C 0.40457(5) 0.72088(7) 0.48459(8) 0.0215(2) Uani 1 1 d . . . . .
H29 H 0.429572 0.740522 0.529885 0.026 Uiso 1 1 calc R U . . .
C30 C 0.38817(5) 0.64981(6) 0.49039(8) 0.0180(2) Uani 1 1 d . . . . .
C31 C 0.41558(5) 0.60619(7) 0.56586(8) 0.0198(2) Uani 1 1 d . . . . .
H31 H 0.394706 0.560790 0.568738 0.024 Uiso 1 1 calc R U . . .
C32 C 0.41930(6) 0.64335(8) 0.65375(8) 0.0243(2) Uani 1 1 d . . . . .
H32A H 0.439322 0.688283 0.651890 0.037 Uiso 1 1 calc R U . . .
H32B H 0.438500 0.612362 0.698296 0.037 Uiso 1 1 calc R U . . .
H32C H 0.382452 0.653150 0.667199 0.037 Uiso 1 1 calc R U . . .
C33 C 0.47387(5) 0.58755(8) 0.54896(10) 0.0257(3) Uani 1 1 d . . . . .
H33A H 0.472481 0.565921 0.491737 0.039 Uiso 1 1 calc R U . . .
H33B H 0.490230 0.553827 0.592808 0.039 Uiso 1 1 calc R U . . .
H33C H 0.495965 0.631058 0.551570 0.039 Uiso 1 1 calc R U . . .
B1 B 0.24405(6) 0.58678(8) 0.51078(9) 0.0203(2) Uani 1 1 d . . . . .
O1 O 0.52353(8) 0.81379(12) 0.60454(11) 0.0629(5) Uani 1 1 d . . . . .
C34 C 0.54259(10) 0.81113(17) 0.52347(15) 0.0574(6) Uani 1 1 d . . . . .
H34A H 0.539951 0.859028 0.496684 0.069 Uiso 1 1 calc R U . . .
H34B H 0.519704 0.777960 0.484893 0.069 Uiso 1 1 calc R U . . .
C35 C 0.59987(13) 0.7868(2) 0.5345(2) 0.0779(9) Uani 1 1 d . . . . .
H35A H 0.603244 0.740023 0.506497 0.093 Uiso 0.50(2) 1 calc R U P A 1
H35B H 0.623587 0.821750 0.510168 0.093 Uiso 0.50(2) 1 calc R U P A 1
H35C H 0.625579 0.827045 0.532634 0.093 Uiso 0.50(2) 1 calc R U P A 2
H35D H 0.606303 0.750889 0.490711 0.093 Uiso 0.50(2) 1 calc R U P A 2
C36 C 0.6138(3) 0.7814(10) 0.6269(7) 0.079(3) Uani 0.50(2) 1 d . . P A 1
H36A H 0.638322 0.821026 0.648571 0.095 Uiso 0.50(2) 1 calc R U P A 1
H36B H 0.632859 0.735826 0.642101 0.095 Uiso 0.50(2) 1 calc R U P A 1
C37 C 0.56282(12) 0.7848(2) 0.66588(19) 0.0780(9) Uani 1 1 d . . . . .
H37A H 0.551809 0.736510 0.682251 0.094 Uiso 0.50(2) 1 calc R U P A 1
H37B H 0.567884 0.815056 0.718170 0.094 Uiso 0.50(2) 1 calc R U P A 1
H37C H 0.578435 0.823329 0.704877 0.094 Uiso 0.50(2) 1 calc R U P A 2
H37D H 0.545086 0.750172 0.700876 0.094 Uiso 0.50(2) 1 calc R U P A 2
O2 O 0.000000 0.53453(16) 0.250000 0.0757(8) Uani 1 2 d S T P B .
C38 C 0.04625(8) 0.48860(13) 0.27823(14) 0.0498(5) Uani 1 1 d . . . . .
H38A H 0.073806 0.495510 0.238640 0.060 Uiso 0.510(8) 1 calc R U P B 1
H38B H 0.062883 0.504534 0.336143 0.060 Uiso 0.510(8) 1 calc R U P B 1
H38C H 0.051536 0.481983 0.341536 0.060 Uiso 0.490(8) 1 calc R U P B 2
H38D H 0.080347 0.506989 0.259747 0.060 Uiso 0.490(8) 1 calc R U P B 2
C39 C 0.03648(16) 0.4238(2) 0.2819(3) 0.0456(13) Uani 0.510(8) 1 d . . P B 1
H39A H 0.036741 0.407252 0.342005 0.055 Uiso 0.510(8) 1 calc R U P B 1
H39B H 0.062201 0.394837 0.253207 0.055 Uiso 0.510(8) 1 calc R U P B 1
O3 O 0.000000 0.10985(10) 0.250000 0.0473(5) Uani 1 2 d S T P . .
C40 C 0.00176(9) 0.15373(10) 0.32477(12) 0.0402(4) Uani 1 1 d . . . . .
H40A H 0.030862 0.137314 0.370194 0.048 Uiso 1 1 calc R U . . .
H40B H -0.033573 0.151923 0.347794 0.048 Uiso 1 1 calc R U . . .
C41 C 0.01344(9) 0.22901(10) 0.29680(11) 0.0385(4) Uani 1 1 d . . . . .
H41A H 0.053152 0.238073 0.301156 0.046 Uiso 1 1 calc R U . . .
H41B H -0.003324 0.264937 0.331382 0.046 Uiso 1 1 calc R U . . .
C39A C 0.02592(15) 0.41556(19) 0.2278(3) 0.0364(11) Uani 0.490(8) 1 d . . P B 2
H39C H 0.018503 0.421152 0.164408 0.044 Uiso 0.490(8) 1 calc R U P B 2
H39D H 0.050166 0.374285 0.243540 0.044 Uiso 0.490(8) 1 calc R U P B 2
C36A C 0.6043(5) 0.7513(7) 0.6326(5) 0.059(2) Uani 0.50(2) 1 d . . P A 2
H36C H 0.598699 0.699045 0.629847 0.071 Uiso 0.50(2) 1 calc R U P A 2
H36D H 0.640084 0.761716 0.666935 0.071 Uiso 0.50(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 B1 1.9669(14) . ?
N1 C12 1.3191(16) . ?
N1 C19 1.5361(15) . ?
N1 C22 1.4682(16) . ?
C1 C2 1.3917(17) . ?
C1 C3 1.4122(18) . ?
C1 B1 1.615(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.4025(19) 7_566 ?
C3 C4 1.4603(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.342(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.461(2) . ?
C6 C7 1.407(2) . ?
C6 C11 1.413(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.411(2) . ?
C11 B1 1.629(2) . ?
C12 C13 1.5378(17) . ?
C12 B1 1.6855(18) . ?
C13 C14 1.5491(18) . ?
C13 C16 1.5589(19) . ?
C13 C18 1.5438(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.534(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.522(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.5181(18) . ?
C19 C20 1.5346(18) . ?
C19 C21 1.5191(18) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.4108(17) . ?
C22 C30 1.4070(17) . ?
C23 C24 1.5244(18) . ?
C23 C27 1.3937(19) . ?
C24 H24 1.0000 . ?
C24 C25 1.529(2) . ?
C24 C26 1.539(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.382(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.3833(19) . ?
C29 H29 0.9500 . ?
C29 C30 1.4000(18) . ?
C30 C31 1.5195(17) . ?
C31 H31 1.0000 . ?
C31 C32 1.5345(18) . ?
C31 C33 1.5405(18) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O1 C34 1.414(3) . ?
O1 C37 1.382(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.476(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C36 1.443(11) . ?
C35 C36A 1.664(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.475(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 C36A 1.366(9) . ?
O2 C38 1.452(3) . ?
O2 C38 1.452(3) 2 ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 C39 1.242(5) . ?
C38 C39A 1.627(4) . ?
C39 C39 1.941(8) 2 ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O3 C40 1.427(2) 2 ?
O3 C40 1.427(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.518(3) . ?
C41 C41 1.525(4) 2 ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C39A C39A 1.539(7) 2 ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C36A H36C 0.9900 . ?
C36A H36D 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
C12 N1 C19 112.73(10) . . ?
C12 N1 C22 124.87(10) . . ?
C22 N1 C19 122.29(10) . . ?
C2 C1 C3 114.71(12) . . ?
C2 C1 B1 122.62(11) . . ?
C3 C1 B1 122.67(11) . . ?
C1 C2 H2 117.6 . . ?
C1 C2 C3 124.86(12) . 7_566 ?
C3 C2 H2 117.6 7_566 . ?
C1 C3 C4 124.64(13) . . ?
C2 C3 C1 120.33(11) 7_566 . ?
C2 C3 C4 114.88(11) 7_566 . ?
C3 C4 H4 115.2 . . ?
C5 C4 C3 129.51(13) . . ?
C5 C4 H4 115.2 . . ?
C4 C5 H5 115.6 . . ?
C4 C5 C6 128.82(13) . . ?
C6 C5 H5 115.6 . . ?
C7 C6 C5 114.60(14) . . ?
C7 C6 C11 120.53(16) . . ?
C11 C6 C5 124.86(13) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.60(17) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.00(17) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.03(19) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 118.5 . . ?
C9 C10 C11 122.92(16) . . ?
C11 C10 H10 118.5 . . ?
C6 C11 B1 122.61(13) . . ?
C10 C11 C6 115.88(13) . . ?
C10 C11 B1 121.49(12) . . ?
N1 C12 C13 109.11(10) . . ?
N1 C12 B1 125.78(11) . . ?
C13 C12 B1 124.12(10) . . ?
C12 C13 C14 108.54(10) . . ?
C12 C13 C16 111.31(10) . . ?
C12 C13 C18 103.03(10) . . ?
C14 C13 C16 109.53(11) . . ?
C18 C13 C14 108.17(10) . . ?
C18 C13 C16 115.91(11) . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.92(12) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 108.1 . . ?
C13 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
C17 C16 C13 116.96(12) . . ?
C17 C16 H16A 108.1 . . ?
C17 C16 H16B 108.1 . . ?
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 . . ?
C13 C18 H18A 110.5 . . ?
C13 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
C19 C18 C13 106.00(10) . . ?
C19 C18 H18A 110.5 . . ?
C19 C18 H18B 110.5 . . ?
C18 C19 N1 99.71(9) . . ?
C18 C19 C20 110.67(11) . . ?
C18 C19 C21 113.50(10) . . ?
C20 C19 N1 109.03(10) . . ?
C21 C19 N1 113.56(10) . . ?
C21 C19 C20 109.96(11) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N1 115.18(10) . . ?
C30 C22 N1 123.52(10) . . ?
C30 C22 C23 121.29(11) . . ?
C22 C23 C24 124.07(12) . . ?
C27 C23 C22 118.04(12) . . ?
C27 C23 C24 117.58(11) . . ?
C23 C24 H24 108.0 . . ?
C23 C24 C25 113.92(12) . . ?
C23 C24 C26 109.28(12) . . ?
C25 C24 H24 108.0 . . ?
C25 C24 C26 109.57(11) . . ?
C26 C24 H24 108.0 . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 119.3 . . ?
C28 C27 C23 121.37(12) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.44(12) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.85(12) . . ?
C30 C29 H29 119.1 . . ?
C22 C30 C31 124.96(11) . . ?
C29 C30 C22 117.39(11) . . ?
C29 C30 C31 117.44(11) . . ?
C30 C31 H31 108.4 . . ?
C30 C31 C32 114.78(10) . . ?
C30 C31 C33 108.53(10) . . ?
C32 C31 H31 108.4 . . ?
C32 C31 C33 108.26(11) . . ?
C33 C31 H31 108.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 B1 Cl1 108.39(8) . . ?
C1 B1 C11 110.90(11) . . ?
C1 B1 C12 118.38(11) . . ?
C11 B1 Cl1 106.63(9) . . ?
C11 B1 C12 116.21(11) . . ?
C12 B1 Cl1 93.98(8) . . ?
C37 O1 C34 108.8(2) . . ?
O1 C34 H34A 109.7 . . ?
O1 C34 H34B 109.7 . . ?
O1 C34 C35 109.7(2) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C34 C35 H35A 111.0 . . ?
C34 C35 H35B 111.0 . . ?
C34 C35 H35C 111.8 . . ?
C34 C35 H35D 111.8 . . ?
C34 C35 C36A 100.1(4) . . ?
H35A C35 H35B 109.0 . . ?
H35C C35 H35D 109.5 . . ?
C36 C35 C34 103.6(4) . . ?
C36 C35 H35A 111.0 . . ?
C36 C35 H35B 111.0 . . ?
C36A C35 H35C 111.8 . . ?
C36A C35 H35D 111.8 . . ?
C35 C36 H36A 110.1 . . ?
C35 C36 H36B 110.1 . . ?
C35 C36 C37 108.1(5) . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.1 . . ?
C37 C36 H36B 110.1 . . ?
O1 C37 C36 106.8(5) . . ?
O1 C37 H37A 110.4 . . ?
O1 C37 H37B 110.4 . . ?
O1 C37 H37C 108.7 . . ?
O1 C37 H37D 108.7 . . ?
C36 C37 H37A 110.4 . . ?
C36 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
H37C C37 H37D 107.6 . . ?
C36A C37 O1 114.2(4) . . ?
C36A C37 H37C 108.7 . . ?
C36A C37 H37D 108.7 . . ?
C38 O2 C38 107.2(3) 2 . ?
O2 C38 H38A 108.2 . . ?
O2 C38 H38B 108.2 . . ?
O2 C38 H38C 111.8 . . ?
O2 C38 H38D 111.8 . . ?
O2 C38 C39A 100.0(2) . . ?
H38A C38 H38B 107.3 . . ?
H38C C38 H38D 109.5 . . ?
C39 C38 O2 116.4(3) . . ?
C39 C38 H38A 108.2 . . ?
C39 C38 H38B 108.2 . . ?
C39A C38 H38C 111.8 . . ?
C39A C38 H38D 111.8 . . ?
C38 C39 C39 98.6(2) . 2 ?
C38 C39 H39A 112.1 . . ?
C38 C39 H39B 112.1 . . ?
C39 C39 H39A 112.1 2 . ?
C39 C39 H39B 112.1 2 . ?
H39A C39 H39B 109.7 . . ?
C40 O3 C40 109.55(19) 2 . ?
O3 C40 H40A 110.4 . . ?
O3 C40 H40B 110.4 . . ?
O3 C40 C41 106.61(14) . . ?
H40A C40 H40B 108.6 . . ?
C41 C40 H40A 110.4 . . ?
C41 C40 H40B 110.4 . . ?
C40 C41 C41 101.66(12) . 2 ?
C40 C41 H41A 111.4 . . ?
C40 C41 H41B 111.4 . . ?
C41 C41 H41A 111.4 2 . ?
C41 C41 H41B 111.4 2 . ?
H41A C41 H41B 109.3 . . ?
C38 C39A H39C 113.6 . . ?
C38 C39A H39D 113.6 . . ?
C39A C39A C38 90.1(3) 2 . ?
C39A C39A H39C 113.6 2 . ?
C39A C39A H39D 113.6 2 . ?
H39C C39A H39D 110.9 . . ?
C35 C36A H36C 111.4 . . ?
C35 C36A H36D 111.4 . . ?
C37 C36A C35 102.0(5) . . ?
C37 C36A H36C 111.4 . . ?
C37 C36A H36D 111.4 . . ?
H36C C36A H36D 109.2 . . ?

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 C12 C13 C14 -119.37(11) . . . . ?
N1 C12 C13 C16 120.02(12) . . . . ?
N1 C12 C13 C18 -4.85(13) . . . . ?
N1 C12 B1 Cl1 -69.77(13) . . . . ?
N1 C12 B1 C1 43.61(17) . . . . ?
N1 C12 B1 C11 179.49(12) . . . . ?
N1 C22 C23 C24 -14.37(17) . . . . ?
N1 C22 C23 C27 172.15(11) . . . . ?
N1 C22 C30 C29 -173.91(11) . . . . ?
N1 C22 C30 C31 11.56(18) . . . . ?
C1 C3 C4 C5 29.7(2) . . . . ?
C2 C1 C3 C2 3.39(19) . . . 7_566 ?
C2 C1 C3 C4 -171.96(12) . . . . ?
C2 C1 B1 Cl1 4.44(15) . . . . ?
C2 C1 B1 C11 121.16(13) . . . . ?
C2 C1 B1 C12 -100.79(14) . . . . ?
C2 C3 C4 C5 -145.87(15) 7_566 . . . ?
C3 C1 C2 C3 -3.6(2) . . . 7_566 ?
C3 C1 B1 Cl1 -175.28(10) . . . . ?
C3 C1 B1 C11 -58.56(15) . . . . ?
C3 C1 B1 C12 79.49(15) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 C7 145.92(18) . . . . ?
C4 C5 C6 C11 -33.5(2) . . . . ?
C5 C6 C7 C8 -177.4(2) . . . . ?
C5 C6 C11 C10 177.12(15) . . . . ?
C5 C6 C11 B1 -1.0(2) . . . . ?
C6 C7 C8 C9 -0.6(4) . . . . ?
C6 C11 B1 Cl1 172.56(12) . . . . ?
C6 C11 B1 C1 54.76(17) . . . . ?
C6 C11 B1 C12 -84.28(17) . . . . ?
C7 C6 C11 C10 -2.2(2) . . . . ?
C7 C6 C11 B1 179.60(16) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 C6 1.2(3) . . . . ?
C9 C10 C11 B1 179.37(19) . . . . ?
C10 C11 B1 Cl1 -5.49(17) . . . . ?
C10 C11 B1 C1 -123.29(15) . . . . ?
C10 C11 B1 C12 97.67(16) . . . . ?
C11 C6 C7 C8 2.1(3) . . . . ?
C12 N1 C19 C18 28.53(12) . . . . ?
C12 N1 C19 C20 -87.43(12) . . . . ?
C12 N1 C19 C21 149.59(11) . . . . ?
C12 N1 C22 C23 -81.94(14) . . . . ?
C12 N1 C22 C30 99.01(14) . . . . ?
C12 C13 C14 C15 174.45(11) . . . . ?
C12 C13 C16 C17 -142.34(13) . . . . ?
C12 C13 C18 C19 22.49(12) . . . . ?
C13 C12 B1 Cl1 97.60(11) . . . . ?
C13 C12 B1 C1 -149.01(11) . . . . ?
C13 C12 B1 C11 -13.13(17) . . . . ?
C13 C18 C19 N1 -29.43(12) . . . . ?
C13 C18 C19 C20 85.29(12) . . . . ?
C13 C18 C19 C21 -150.53(11) . . . . ?
C14 C13 C16 C17 97.63(15) . . . . ?
C14 C13 C18 C19 137.29(11) . . . . ?
C16 C13 C14 C15 -63.84(15) . . . . ?
C16 C13 C18 C19 -99.32(12) . . . . ?
C18 C13 C14 C15 63.33(15) . . . . ?
C18 C13 C16 C17 -25.05(18) . . . . ?
C19 N1 C12 C13 -15.10(13) . . . . ?
C19 N1 C12 B1 153.86(11) . . . . ?
C19 N1 C22 C23 93.84(13) . . . . ?
C19 N1 C22 C30 -85.20(14) . . . . ?
C22 N1 C12 C13 161.03(10) . . . . ?
C22 N1 C12 B1 -30.00(18) . . . . ?
C22 N1 C19 C18 -147.72(10) . . . . ?
C22 N1 C19 C20 96.32(13) . . . . ?
C22 N1 C19 C21 -26.66(15) . . . . ?
C22 C23 C24 C25 120.92(14) . . . . ?
C22 C23 C24 C26 -116.17(14) . . . . ?
C22 C23 C27 C28 3.7(2) . . . . ?
C22 C30 C31 C32 -138.55(12) . . . . ?
C22 C30 C31 C33 100.21(14) . . . . ?
C23 C22 C30 C29 7.10(17) . . . . ?
C23 C22 C30 C31 -167.43(11) . . . . ?
C23 C27 C28 C29 2.9(2) . . . . ?
C24 C23 C27 C28 -170.23(12) . . . . ?
C27 C23 C24 C25 -65.57(17) . . . . ?
C27 C23 C24 C26 57.34(16) . . . . ?
C27 C28 C29 C30 -4.6(2) . . . . ?
C28 C29 C30 C22 -0.30(18) . . . . ?
C28 C29 C30 C31 174.65(12) . . . . ?
C29 C30 C31 C32 46.93(15) . . . . ?
C29 C30 C31 C33 -74.32(14) . . . . ?
C30 C22 C23 C24 164.70(12) . . . . ?
C30 C22 C23 C27 -8.79(18) . . . . ?
B1 C1 C2 C3 176.69(12) . . . 7_566 ?
B1 C1 C3 C2 -176.87(12) . . . 7_566 ?
B1 C1 C3 C4 7.78(19) . . . . ?
B1 C12 C13 C14 71.44(14) . . . . ?
B1 C12 C13 C16 -49.17(16) . . . . ?
B1 C12 C13 C18 -174.03(10) . . . . ?
O1 C34 C35 C36 -4.6(8) . . . . ?
O1 C34 C35 C36A 17.3(5) . . . . ?
O1 C37 C36A C35 20.2(10) . . . . ?
C34 O1 C37 C36 15.3(8) . . . . ?
C34 O1 C37 C36A -10.2(8) . . . . ?
C34 C35 C36 C37 13.6(12) . . . . ?
C34 C35 C36A C37 -22.0(8) . . . . ?
C35 C36 C37 O1 -18.4(13) . . . . ?
C37 O1 C34 C35 -6.9(4) . . . . ?
O2 C38 C39 C39 13.3(5) . . . 2 ?
O2 C38 C39A C39A -57.3(3) . . . 2 ?
C38 O2 C38 C39 -7.6(3) 2 . . . ?
C38 O2 C38 C39A 21.12(16) 2 . . . ?
O3 C40 C41 C41 30.7(2) . . . 2 ?
C40 O3 C40 C41 -12.04(10) 2 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cdc
_database_code_depnum_ccdc_archive 'CCDC 2344145'
loop_
_audit_author_name
_audit_author_address
'Peter Muller'
;Massachusetts Institute of Technology
United States of America
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_audit_creation_date             2024-03-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H70 B2 N8, 2(C32 H12 B F24), 2(C4 H10 O1)'
_chemical_formula_sum            'C140 H114 B4 F48 N8 O2'
_chemical_formula_weight         2895.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.0428(5)
_cell_length_b                   16.5514(8)
_cell_length_c                   19.2623(8)
_cell_angle_alpha                77.797(2)
_cell_angle_beta                 84.084(2)
_cell_angle_gamma                73.633(2)
_cell_volume                     3298.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.25
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0963 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.9237.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1478
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 0.00 0.0840
-1.00 -1.00 -1.00 0.0880
-1.00 -1.00 1.00 0.0770
-1.00 0.00 1.00 0.0700
-1.00 0.00 0.00 0.0690
-1.00 1.00 1.00 0.0640
0.00 1.00 -1.00 0.0230
0.00 -1.00 1.00 0.0430
0.00 1.00 0.00 0.0290
0.00 -1.00 0.00 0.0470
0.00 -1.00 -1.00 0.0450
0.00 1.00 1.00 0.0330
0.00 0.00 -1.00 0.0210
0.00 0.00 1.00 0.0310
1.00 -1.00 1.00 0.0990
1.00 1.00 0.00 0.1520
1.00 1.00 1.00 0.1400
1.00 1.00 -1.00 0.1320
1.00 0.00 0.00 0.1500
1.00 0.00 1.00 0.1280

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56332
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.521
_diffrn_reflns_theta_min         1.924
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13079
_reflns_number_total             19780
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         19780
_refine_ls_number_restraints     3917
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0629
_refine_ls_restrained_S_all      0.914
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+3.2381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1654
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C47-F1 \\sim C47-F2 \\sim C47-F3 \\sim C48-F4 \\sim C48-F5 \\sim C48-F6 \\sim
C48A-F4A \\sim C48A-F5A ~
 C48A-F6A \\sim C57-F7 \\sim C57-F8 \\sim C57-F9 \\sim C58-F10 \\sim C58-F11
\\sim C58-F12 \\sim C57-F7A ~
 C57-F8A \\sim C57-F9A \\sim C58A-F10A \\sim C58A-F11A \\sim C58A-F12A \\sim
C58B-F10B \\sim C58B-F11B
 \\sim C58B-F12B \\sim C67-F13 \\sim C67-F14 \\sim C67-F15 \\sim C68-F16 \\sim
C68-F17 \\sim C68-F18 \\sim C68A-
 F16A \\sim C68A-F17A \\sim C68A-F18A \\sim C77-F19 \\sim C77-F20 \\sim C77-F21
\\sim C78-F22 \\sim C78-F23
 \\sim C78-F24 \\sim C77A-F19A \\sim C77A-F20A \\sim C77A-F21A
 with sigma of 0.02
 C43-C47 \\sim C45-C48 \\sim C53-C57 \\sim C55-C58 \\sim C63-C67 \\sim C65-C68
\\sim C73-C77 \\sim C75-C78
 \\sim C45-C48A \\sim C55-C58A \\sim C55-C58B \\sim C65-C68A \\sim C73-C77A
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3 \\sim F4-F5 \\sim F4-F6 \\sim F5-F6 \\sim
F4A-F5A \\sim F4A-F6A \\sim F5A-F6A ~
 F7-F8 \\sim F7-F9 \\sim F8-F9 \\sim F10-F11 \\sim F10-F12 \\sim F11-F12 \\sim
F7A-F8A \\sim F7A-F9A \\sim F8A-
 F9A
 with sigma of 0.04
 C43-F1 \\sim C43-F2 \\sim C43-F3 \\sim C45-F4 \\sim C45-F5 \\sim C45-F6 \\sim
C45-F4A \\sim C45-F5A \\sim C45-
 F6A \\sim C53-F7 \\sim C53-F8 \\sim C53-F9 \\sim C55-F10 \\sim C55-F11 \\sim
C55-F12 \\sim C53-F7A \\sim C53-
 F8A \\sim C53-F9A \\sim C55-F10A \\sim C55-F11A \\sim C55-F12A \\sim C55-F10B
\\sim C55-F11B \\sim C55-
 F12B \\sim C63-F13 \\sim C63-F14 \\sim C63-F15 \\sim C65-F16 \\sim C65-F17
\\sim C65-F18 \\sim C65-F16A ~
 C65-F17A \\sim C65-F18A \\sim C73-F19 \\sim C73-F20 \\sim C73-F21 \\sim
C75-F22 \\sim C75-F23 \\sim C75-
 F24 \\sim C73-F19A \\sim C73-F20A \\sim C73-F21A
 with sigma of 0.04
 O1S-C1S \\sim O1S-C3S \\sim O1T-C1T \\sim O1T-C3T
 with sigma of 0.02
 C1S-C2S \\sim C3S-C4S \\sim C1T-C2T \\sim C3T-C4T
 with sigma of 0.02
 O1S-C2S \\sim O1S-C4S \\sim O1T-C2T \\sim O1T-C4T
 with sigma of 0.04
 C1S-C3S \\sim C1T-C3T
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
B2 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim
F1 \\sim F2 \\sim F3 \\sim C48 \\sim F4 \\sim F5 \\sim F6 \\sim C48A \\sim F4A
\\sim F5A \\sim F6A \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56
\\sim C57 \\sim F7 \\sim F8 \\sim F9 \\sim F7A \\sim F8A \\sim F9A \\sim C58
\\sim F10 \\sim F11 \\sim F12 \\sim C58A \\sim F10A \\sim F11A \\sim F12A \\sim
C58B \\sim F10B \\sim F11B \\sim F12B \\sim C61 \\sim C62 \\sim C63 \\sim C64
\\sim C65 \\sim C66 \\sim C67 \\sim F13 \\sim F14 \\sim F15 \\sim F13A \\sim
F14A \\sim F15A \\sim C68 \\sim F16 \\sim F17 \\sim F18 \\sim C68A \\sim F16A
\\sim F17A \\sim F18A \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim
C76 \\sim C77 \\sim F19 \\sim F20 \\sim F21 \\sim C77A \\sim F19A \\sim F20A
\\sim F21A \\sim C78 \\sim F22 \\sim F23 \\sim F24: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O1S \\sim C1S \\sim C2S \\sim C3S \\sim C4S \\sim O1T \\sim C1T \\sim C2T \\sim
C3T \\sim C4T: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
Uanis(C48) = Uanis(C48A)
Uanis(C58) = Uanis(C58A) = Uanis(C58B)
Uanis(C68) = Uanis(C68A)
4. Rigid body (RIGU) restrains
 B2, C41, C42, C43, C44, C45, C46, C47, F1, F2, F3, C48, F4, F5, F6, C48A, F4A,
  F5A, F6A, C51, C52, C53, C54, C55, C56, C57, F7, F8, F9, F7A, F8A, F9A, C58,
 F10, F11, F12, C58A, F10A, F11A, F12A, C58B, F10B, F11B, F12B, C61, C62, C63,
 C64, C65, C66, C67, F13, F14, F15, F13A, F14A, F15A, C68, F16, F17, F18, C68A,
 F16A, F17A, F18A, C71, C72, C73, C74, C75, C76, C77, F19, F20, F21, C77A, F19A,
  F20A, F21A, C78, F22, F23, F24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1S, C1S, C2S, C3S, C4S, O1T, C1T, C2T, C3T, C4T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(C58)+Sof(F10)+Sof(F11)+Sof(F12)]+1*[Sof(C58A)+Sof(F10A)+Sof(F11A)+
 Sof(F12A)]+1*[Sof(C58B)+Sof(F10B)+Sof(F11B)+Sof(F12B)]=1 with esd of 0
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
 Sof(C58)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
 Sof(C58A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(3)
 Sof(C58B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=FVAR(4)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(5)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(5)
 Sof(C68A)=Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(6)
 Sof(C68)=Sof(F16)=Sof(F17)=Sof(F18)=FVAR(6)
 Sof(C77A)=Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(7)
 Sof(C77)=Sof(F19)=Sof(F20)=Sof(F21)=FVAR(7)
 Sof(O1T)=Sof(C1T)=Sof(H1TA)=Sof(H1TB)=Sof(C2T)=Sof(H2TA)=Sof(H2TB)=Sof(H2TC)=
 Sof(C3T)=Sof(H3TA)=Sof(H3TB)=Sof(C4T)=Sof(H4TA)=Sof(H4TB)=Sof(H4TC)=1-FVAR(8)
 Sof(O1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(H2SC)=
 Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(H4SC)=FVAR(8)
 Sof(C48A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(9)
 Sof(C48)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(9)
6.a Ternary CH refined with riding coordinates:
 C21(H21), C32(H32)
6.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C3S(H3SA,H3SB), C1T(H1TA,H1TB), C3T(H3TA,H3TB)
6.c Me refined with riding coordinates:
 C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C2T(H2TA,H2TB,H2TC), C4T(H4TA,H4TB,
 H4TC)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C16(H16), C17(H17),
 C18(H18), C19(H19), C27(H27), C28(H28), C29(H29), C30(H30), C42(H42), C44(H44),
  C46(H46), C52(H52), C54(H54), C56(H56), C62(H62), C64(H64), C66(H66),
 C72(H72), C74(H74), C76(H76)
6.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 1.36445(14) 0.36163(11) 0.04848(8) 0.0196(3) Uani 1 1 d . . . . .
N2 N 1.40954(14) 0.38273(11) 0.15029(9) 0.0196(3) Uani 1 1 d . . . . .
N3 N 1.20255(14) 0.28378(11) 0.28513(8) 0.0193(3) Uani 1 1 d . . . . .
N4 N 1.32328(15) 0.19261(11) 0.22291(8) 0.0188(3) Uani 1 1 d . . . . .
C1 C 1.04569(16) 0.42654(12) 0.05439(9) 0.0158(3) Uani 1 1 d . . . . .
C2 C 1.03586(16) 0.50985(12) 0.06294(9) 0.0168(4) Uani 1 1 d . . . . .
H2 H 1.059262 0.517339 0.106778 0.020 Uiso 1 1 calc R U . . .
C3 C 1.00628(16) 0.41728(12) -0.01093(10) 0.0168(4) Uani 1 1 d . . . . .
C4 C 1.01055(18) 0.33416(13) -0.02668(10) 0.0201(4) Uani 1 1 d . . . . .
H4 H 1.026804 0.329524 -0.075279 0.024 Uiso 1 1 calc R U . . .
C5 C 0.99471(19) 0.26304(13) 0.01791(11) 0.0225(4) Uani 1 1 d . . . . .
H5 H 1.005896 0.214666 -0.003629 0.027 Uiso 1 1 calc R U . . .
C6 C 0.96284(18) 0.24850(13) 0.09465(11) 0.0212(4) Uani 1 1 d . . . . .
C7 C 0.8899(2) 0.18998(14) 0.11892(12) 0.0282(4) Uani 1 1 d . . . . .
H7 H 0.870451 0.159948 0.086513 0.034 Uiso 1 1 calc R U . . .
C8 C 0.8461(2) 0.17527(16) 0.18904(13) 0.0323(5) Uani 1 1 d . . . . .
H8 H 0.795861 0.136130 0.204468 0.039 Uiso 1 1 calc R U . . .
C9 C 0.8759(2) 0.21798(15) 0.23651(12) 0.0290(5) Uani 1 1 d . . . . .
H9 H 0.843973 0.209563 0.284459 0.035 Uiso 1 1 calc R U . . .
C10 C 0.95193(17) 0.27289(13) 0.21426(10) 0.0216(4) Uani 1 1 d . . . . .
H10 H 0.973380 0.300362 0.247997 0.026 Uiso 1 1 calc R U . . .
C11 C 0.99889(16) 0.28966(12) 0.14346(10) 0.0185(4) Uani 1 1 d . . . . .
C12 C 1.21341(16) 0.33478(12) 0.15209(9) 0.0163(3) Uani 1 1 d . . . . .
C13 C 1.32129(16) 0.36195(12) 0.11758(10) 0.0172(4) Uani 1 1 d . . . . .
C14 C 1.3120(2) 0.33335(15) -0.00557(11) 0.0239(4) Uani 1 1 d . . . . .
C15 C 1.48026(17) 0.38078(13) 0.03802(11) 0.0220(4) Uani 1 1 d . . . . .
C16 C 1.56074(19) 0.38610(15) -0.02261(11) 0.0273(5) Uani 1 1 d . . . . .
H16 H 1.539205 0.378338 -0.066793 0.033 Uiso 1 1 calc R U . . .
C17 C 1.6735(2) 0.40327(16) -0.01480(13) 0.0322(5) Uani 1 1 d . . . . .
H17 H 1.731330 0.407011 -0.054652 0.039 Uiso 1 1 calc R U . . .
C18 C 1.70465(19) 0.41527(16) 0.04990(13) 0.0314(5) Uani 1 1 d . . . . .
H18 H 1.782589 0.427793 0.052840 0.038 Uiso 1 1 calc R U . . .
C19 C 1.62474(19) 0.40936(15) 0.11002(12) 0.0274(4) Uani 1 1 d . . . . .
H19 H 1.646708 0.416458 0.154340 0.033 Uiso 1 1 calc R U . . .
C20 C 1.51064(17) 0.39252(13) 0.10237(11) 0.0216(4) Uani 1 1 d . . . . .
C21 C 1.39101(18) 0.40689(13) 0.22088(10) 0.0212(4) Uani 1 1 d . . . . .
H21 H 1.303647 0.404742 0.239158 0.025 Uiso 1 1 calc R U . . .
C22 C 1.4817(2) 0.34188(15) 0.27276(12) 0.0287(5) Uani 1 1 d . . . . .
H22A H 1.568590 0.343591 0.257551 0.043 Uiso 1 1 calc R U . . .
H22B H 1.472970 0.284323 0.273866 0.043 Uiso 1 1 calc R U . . .
H22C H 1.462219 0.355759 0.320366 0.043 Uiso 1 1 calc R U . . .
C23 C 1.3969(2) 0.49909(15) 0.21466(11) 0.0275(4) Uani 1 1 d . . . . .
H23A H 1.370844 0.517084 0.260464 0.041 Uiso 1 1 calc R U . . .
H23B H 1.340171 0.536795 0.178214 0.041 Uiso 1 1 calc R U . . .
H23C H 1.483618 0.502649 0.201312 0.041 Uiso 1 1 calc R U . . .
C24 C 1.24417(16) 0.27273(12) 0.21841(10) 0.0172(4) Uani 1 1 d . . . . .
C25 C 1.1206(2) 0.36168(15) 0.30647(11) 0.0243(4) Uani 1 1 d . . . . .
C26 C 1.25680(18) 0.21052(13) 0.33357(10) 0.0208(4) Uani 1 1 d . . . . .
C27 C 1.2443(2) 0.19251(15) 0.40743(11) 0.0264(4) Uani 1 1 d . . . . .
H27 H 1.190724 0.232482 0.433668 0.032 Uiso 1 1 calc R U . . .
C28 C 1.3146(2) 0.11298(17) 0.44032(12) 0.0322(5) Uani 1 1 d . . . . .
H28 H 1.309166 0.097684 0.490713 0.039 Uiso 1 1 calc R U . . .
C29 C 1.3935(2) 0.05440(16) 0.40150(12) 0.0326(5) Uani 1 1 d . . . . .
H29 H 1.440329 0.000510 0.426320 0.039 Uiso 1 1 calc R U . . .
C30 C 1.4054(2) 0.07251(14) 0.32798(12) 0.0268(4) Uani 1 1 d . . . . .
H30 H 1.459334 0.032606 0.301798 0.032 Uiso 1 1 calc R U . . .
C31 C 1.33406(18) 0.15244(13) 0.29440(10) 0.0208(4) Uani 1 1 d . . . . .
C32 C 1.37757(19) 0.15321(13) 0.16039(11) 0.0225(4) Uani 1 1 d . . . . .
H32 H 1.341901 0.195346 0.117237 0.027 Uiso 1 1 calc R U . . .
C33 C 1.3353(2) 0.07293(15) 0.16264(13) 0.0322(5) Uani 1 1 d . . . . .
H33A H 1.372363 0.028810 0.202931 0.048 Uiso 1 1 calc R U . . .
H33B H 1.363404 0.051634 0.118313 0.048 Uiso 1 1 calc R U . . .
H33C H 1.242981 0.086538 0.168124 0.048 Uiso 1 1 calc R U . . .
C34 C 1.5200(2) 0.13947(15) 0.15374(13) 0.0321(5) Uani 1 1 d . . . . .
H34A H 1.539603 0.194360 0.150489 0.048 Uiso 1 1 calc R U . . .
H34B H 1.553741 0.116184 0.110843 0.048 Uiso 1 1 calc R U . . .
H34C H 1.558377 0.099018 0.195590 0.048 Uiso 1 1 calc R U . . .
B1 B 1.09022(19) 0.34907(14) 0.11755(11) 0.0165(4) Uani 1 1 d . . . . .
B2 B 0.40033(19) 0.77764(14) 0.29109(11) 0.0175(4) Uani 1 1 d . U . . .
C41 C 0.47388(17) 0.67648(12) 0.31749(10) 0.0185(4) Uani 1 1 d . U . . .
C42 C 0.42004(18) 0.62271(13) 0.36977(10) 0.0202(4) Uani 1 1 d . U . . .
H42 H 0.344263 0.647226 0.394640 0.024 Uiso 1 1 calc R U . . .
C43 C 0.47355(19) 0.53455(13) 0.38666(11) 0.0229(4) Uani 1 1 d D U . . .
C44 C 0.5871(2) 0.49697(14) 0.35398(12) 0.0267(4) Uani 1 1 d . U . . .
H44 H 0.624658 0.436957 0.365838 0.032 Uiso 1 1 calc R U . . .
C45 C 0.64405(18) 0.54904(14) 0.30376(12) 0.0252(4) Uani 1 1 d D U . . .
C46 C 0.58861(18) 0.63678(13) 0.28516(11) 0.0215(4) Uani 1 1 d . U . . .
H46 H 0.629525 0.670624 0.249662 0.026 Uiso 1 1 calc R U . . .
C47 C 0.4020(2) 0.48007(15) 0.43563(11) 0.0299(5) Uani 1 1 d D U . . .
F1 F 0.33534(15) 0.51759(9) 0.48752(7) 0.0377(3) Uani 1 1 d D U . . .
F2 F 0.31769(15) 0.46021(10) 0.40053(7) 0.0407(4) Uani 1 1 d D U . . .
F3 F 0.47674(16) 0.40496(9) 0.46711(8) 0.0457(4) Uani 1 1 d D U . . .
C48 C 0.7681(3) 0.5124(3) 0.2669(2) 0.0348(6) Uani 0.837(12) 1 d D U P A 1
F4 F 0.7860(3) 0.4295(2) 0.2654(4) 0.0635(13) Uani 0.837(12) 1 d D U P A 1
F5 F 0.7813(3) 0.5514(3) 0.19990(15) 0.0613(11) Uani 0.837(12) 1 d D U P A 1
F6 F 0.8660(4) 0.5166(3) 0.3005(3) 0.0499(10) Uani 0.837(12) 1 d D U P A 1
C48A C 0.7695(14) 0.5029(11) 0.2770(9) 0.0348(6) Uani 0.163(12) 1 d D U P A 2
F4A F 0.862(2) 0.5345(17) 0.2867(16) 0.051(4) Uani 0.163(12) 1 d D U P A 2
F5A F 0.8028(15) 0.4199(8) 0.3054(13) 0.055(4) Uani 0.163(12) 1 d D U P A 2
F6A F 0.7637(14) 0.5107(17) 0.2079(8) 0.058(4) Uani 0.163(12) 1 d D U P A 2
C51 C 0.50456(17) 0.82724(13) 0.25030(10) 0.0196(4) Uani 1 1 d . U . . .
C52 C 0.53190(18) 0.83953(13) 0.17664(11) 0.0221(4) Uani 1 1 d . U . . .
H52 H 0.484994 0.820549 0.147724 0.026 Uiso 1 1 calc R U . . .
C53 C 0.62512(19) 0.87847(13) 0.14444(11) 0.0245(4) Uani 1 1 d D U . . .
C54 C 0.69894(18) 0.90448(13) 0.18465(12) 0.0254(4) Uani 1 1 d . U . . .
H54 H 0.763108 0.930630 0.162659 0.030 Uiso 1 1 calc R U . . .
C55 C 0.67676(18) 0.89133(13) 0.25801(11) 0.0242(4) Uani 1 1 d D U . . .
C56 C 0.58076(18) 0.85456(13) 0.28955(11) 0.0212(4) Uani 1 1 d . U . . .
H56 H 0.566170 0.847658 0.339665 0.025 Uiso 1 1 calc R U . . .
C57 C 0.6488(2) 0.89286(15) 0.06556(12) 0.0318(5) Uani 1 1 d D U . . .
F7 F 0.5595(11) 0.8807(12) 0.0302(7) 0.058(2) Uani 0.44(4) 1 d D U P B 1
F8 F 0.660(2) 0.9707(7) 0.0392(8) 0.057(3) Uani 0.44(4) 1 d D U P B 1
F9 F 0.7568(9) 0.8388(8) 0.0480(7) 0.048(2) Uani 0.44(4) 1 d D U P B 1
F7A F 0.7660(8) 0.8568(11) 0.0450(6) 0.073(3) Uani 0.56(4) 1 d D U P B 2
F8A F 0.5729(9) 0.8651(6) 0.0318(5) 0.0419(15) Uani 0.56(4) 1 d D U P B 2
F9A F 0.6283(13) 0.9762(4) 0.0363(6) 0.0446(18) Uani 0.56(4) 1 d D U P B 2
C58 C 0.7552(9) 0.9188(6) 0.3034(5) 0.0313(5) Uani 0.491(3) 1 d D U P C 1
F10 F 0.8773(5) 0.8798(5) 0.2964(4) 0.0528(16) Uani 0.491(3) 1 d D U P C 1
F11 F 0.7261(7) 0.9017(4) 0.3733(3) 0.0417(13) Uani 0.491(3) 1 d D U P C 1
F12 F 0.7439(6) 1.0030(3) 0.2867(3) 0.0464(12) Uani 0.491(3) 1 d D U P C 1
C58A C 0.7608(10) 0.9154(7) 0.3019(6) 0.0313(5) Uani 0.405(3) 1 d D U P C 2
F10A F 0.7017(8) 0.9347(5) 0.3623(4) 0.0427(16) Uani 0.405(3) 1 d D U P C 2
F11A F 0.8648(7) 0.8515(4) 0.3179(4) 0.0403(15) Uani 0.405(3) 1 d D U P C 2
F12A F 0.7987(7) 0.9829(4) 0.2668(4) 0.0552(16) Uani 0.405(3) 1 d D U P C 2
C58B C 0.7620(16) 0.9168(12) 0.2998(9) 0.0313(5) Uani 0.103(2) 1 d D U P C 3
F10B F 0.7080(17) 0.9897(13) 0.3222(12) 0.042(3) Uani 0.103(2) 1 d D U P C 3
F11B F 0.8645(15) 0.9324(15) 0.2633(9) 0.038(3) Uani 0.103(2) 1 d D U P C 3
F12B F 0.799(2) 0.8597(13) 0.3585(10) 0.049(3) Uani 0.103(2) 1 d D U P C 3
C61 C 0.28518(17) 0.78295(13) 0.24063(10) 0.0188(4) Uani 1 1 d . U . . .
C62 C 0.21685(18) 0.72163(13) 0.25491(10) 0.0213(4) Uani 1 1 d . U . . .
H62 H 0.244324 0.672553 0.291066 0.026 Uiso 1 1 calc R U . . .
C63 C 0.11035(19) 0.72892(14) 0.21872(10) 0.0235(4) Uani 1 1 d D U . . .
C64 C 0.06850(19) 0.79740(15) 0.16472(11) 0.0256(4) Uani 1 1 d . U . . .
H64 H -0.003433 0.802150 0.139452 0.031 Uiso 1 1 calc R U . . .
C65 C 0.1346(2) 0.85937(14) 0.14825(11) 0.0261(4) Uani 1 1 d D U . . .
C66 C 0.23911(18) 0.85286(14) 0.18600(11) 0.0226(4) Uani 1 1 d . U . . .
H66 H 0.280669 0.897353 0.174312 0.027 Uiso 1 1 calc R U . . .
C67 C 0.0407(2) 0.66122(16) 0.23889(11) 0.0291(5) Uani 1 1 d D U . . .
F13 F -0.0784(5) 0.6899(4) 0.2173(5) 0.0411(11) Uani 0.74(3) 1 d D U P D 1
F14 F 0.0951(9) 0.5949(5) 0.2063(5) 0.0440(15) Uani 0.74(3) 1 d D U P D 1
F15 F 0.0360(11) 0.6314(7) 0.3083(3) 0.0509(17) Uani 0.74(3) 1 d D U P D 1
F13A F 0.077(2) 0.6084(12) 0.3019(10) 0.042(3) Uani 0.26(3) 1 d . U P D 2
F14A F -0.0831(15) 0.6886(13) 0.2425(16) 0.048(3) Uani 0.26(3) 1 d . U P D 2
F15A F 0.070(2) 0.5986(16) 0.2001(10) 0.031(3) Uani 0.26(3) 1 d . U P D 2
C68 C 0.0984(6) 0.9315(4) 0.0857(3) 0.0354(8) Uani 0.661(9) 1 d D U P E 1
F16 F -0.0183(4) 0.9427(4) 0.0685(3) 0.0723(17) Uani 0.661(9) 1 d D U P E 1
F17 F 0.1686(5) 0.9151(3) 0.02675(17) 0.0633(12) Uani 0.661(9) 1 d D U P E 1
F18 F 0.1140(8) 1.0034(4) 0.0955(4) 0.0664(19) Uani 0.661(9) 1 d D U P E 1
C68A C 0.0827(11) 0.9368(8) 0.0939(6) 0.0354(8) Uani 0.339(9) 1 d D U P E 2
F16A F 0.1433(11) 0.9961(8) 0.0850(8) 0.046(2) Uani 0.339(9) 1 d D U P E 2
F17A F -0.0371(5) 0.9790(5) 0.1061(6) 0.066(3) Uani 0.339(9) 1 d D U P E 2
F18A F 0.0888(14) 0.9166(4) 0.0307(4) 0.070(3) Uani 0.339(9) 1 d D U P E 2
C71 C 0.33507(16) 0.82320(12) 0.35895(10) 0.0179(4) Uani 1 1 d . U . . .
C72 C 0.22990(17) 0.89510(13) 0.35003(11) 0.0220(4) Uani 1 1 d . U . . .
H72 H 0.193461 0.914726 0.304894 0.026 Uiso 1 1 calc R U . . .
C73 C 0.17714(18) 0.93863(14) 0.40490(11) 0.0248(4) Uani 1 1 d D U . . .
C74 C 0.22501(18) 0.91178(14) 0.47212(11) 0.0242(4) Uani 1 1 d . U . . .
H74 H 0.188380 0.941142 0.509740 0.029 Uiso 1 1 calc R U . . .
C75 C 0.32853(18) 0.84037(13) 0.48253(10) 0.0204(4) Uani 1 1 d D U . . .
C76 C 0.38249(17) 0.79762(12) 0.42724(10) 0.0182(4) Uani 1 1 d . U . . .
H76 H 0.453912 0.749457 0.436115 0.022 Uiso 1 1 calc R U . . .
C77 C 0.0686(3) 1.0181(2) 0.3899(2) 0.0278(7) Uani 0.828(10) 1 d D U P F 1
F19 F 0.0874(3) 1.06910(18) 0.32898(13) 0.0447(9) Uani 0.828(10) 1 d D U P F 1
F20 F -0.0392(3) 0.9973(2) 0.3847(2) 0.0382(7) Uani 0.828(10) 1 d D U P F 1
F21 F 0.0448(4) 1.0641(2) 0.44134(19) 0.0307(7) Uani 0.828(10) 1 d D U P F 1
C77A C 0.0480(14) 1.0013(11) 0.3888(8) 0.036(3) Uani 0.172(10) 1 d D U P F 2
F19A F -0.0524(12) 0.9698(11) 0.4073(10) 0.038(3) Uani 0.172(10) 1 d D U P F 2
F20A F 0.039(2) 1.0680(12) 0.4206(11) 0.042(3) Uani 0.172(10) 1 d D U P F 2
F21A F 0.0369(18) 1.0391(12) 0.3203(6) 0.059(4) Uani 0.172(10) 1 d D U P F 2
C78 C 0.37872(19) 0.80786(15) 0.55545(11) 0.0255(4) Uani 1 1 d D U . . .
F22 F 0.32422(14) 0.74827(11) 0.59397(7) 0.0406(4) Uani 1 1 d D U . . .
F23 F 0.35830(15) 0.86912(10) 0.59384(8) 0.0480(4) Uani 1 1 d D U . . .
F24 F 0.50256(12) 0.77037(9) 0.55455(7) 0.0333(3) Uani 1 1 d D U . . .
O1S O -0.0519(3) 0.6430(3) 0.51058(18) 0.0368(9) Uani 0.723(8) 1 d D U P G 1
C1S C -0.1143(6) 0.6030(4) 0.4713(4) 0.0358(12) Uani 0.723(8) 1 d D U P G 1
H1SA H -0.142172 0.556395 0.504270 0.043 Uiso 0.723(8) 1 calc R U P G 1
H1SB H -0.053439 0.577008 0.435515 0.043 Uiso 0.723(8) 1 calc R U P G 1
C2S C -0.2270(7) 0.6653(5) 0.4343(4) 0.0443(14) Uani 0.723(8) 1 d D U P G 1
H2SA H -0.266190 0.635024 0.408319 0.066 Uiso 0.723(8) 1 calc R U P G 1
H2SB H -0.288459 0.690354 0.469568 0.066 Uiso 0.723(8) 1 calc R U P G 1
H2SC H -0.199714 0.710969 0.400804 0.066 Uiso 0.723(8) 1 calc R U P G 1
C3S C 0.0328(4) 0.6851(3) 0.4668(2) 0.0427(11) Uani 0.723(8) 1 d D U P G 1
H3SA H -0.014977 0.737122 0.435067 0.051 Uiso 0.723(8) 1 calc R U P G 1
H3SB H 0.088780 0.646413 0.437033 0.051 Uiso 0.723(8) 1 calc R U P G 1
C4S C 0.1092(9) 0.7090(9) 0.5154(7) 0.065(3) Uani 0.723(8) 1 d D U P G 1
H4SA H 0.168837 0.738235 0.486997 0.097 Uiso 0.723(8) 1 calc R U P G 1
H4SB H 0.052694 0.747304 0.544443 0.097 Uiso 0.723(8) 1 calc R U P G 1
H4SC H 0.155994 0.656994 0.546400 0.097 Uiso 0.723(8) 1 calc R U P G 1
O1T O -0.0664(7) 0.6814(7) 0.4806(6) 0.041(2) Uani 0.277(8) 1 d D U P G 2
C1T C -0.1325(18) 0.6253(12) 0.4626(14) 0.053(4) Uani 0.277(8) 1 d D U P G 2
H1TA H -0.149574 0.584076 0.505319 0.064 Uiso 0.277(8) 1 calc R U P G 2
H1TB H -0.082828 0.592931 0.426678 0.064 Uiso 0.277(8) 1 calc R U P G 2
C2T C -0.253(2) 0.684(2) 0.4334(18) 0.082(7) Uani 0.277(8) 1 d D U P G 2
H2TA H -0.303706 0.650943 0.419788 0.124 Uiso 0.277(8) 1 calc R U P G 2
H2TB H -0.299714 0.716055 0.469696 0.124 Uiso 0.277(8) 1 calc R U P G 2
H2TC H -0.233422 0.724850 0.391589 0.124 Uiso 0.277(8) 1 calc R U P G 2
C3T C 0.0615(9) 0.6388(9) 0.4981(8) 0.052(3) Uani 0.277(8) 1 d D U P G 2
H3TA H 0.109411 0.613635 0.457909 0.063 Uiso 0.277(8) 1 calc R U P G 2
H3TB H 0.064895 0.592507 0.540432 0.063 Uiso 0.277(8) 1 calc R U P G 2
C4T C 0.115(3) 0.707(2) 0.513(2) 0.075(7) Uani 0.277(8) 1 d D U P G 2
H4TA H 0.203501 0.682051 0.525631 0.113 Uiso 0.277(8) 1 calc R U P G 2
H4TB H 0.110534 0.752637 0.470778 0.113 Uiso 0.277(8) 1 calc R U P G 2
H4TC H 0.066280 0.731633 0.552815 0.113 Uiso 0.277(8) 1 calc R U P G 2
H25A H 1.049(2) 0.3486(17) 0.3347(13) 0.030(6) Uiso 1 1 d . . . . .
H14A H 1.254(2) 0.2995(17) 0.0164(13) 0.028(6) Uiso 1 1 d . . . . .
H25B H 1.093(2) 0.4033(16) 0.2636(13) 0.022(6) Uiso 1 1 d . . . . .
H25C H 1.168(2) 0.3836(16) 0.3357(13) 0.024(6) Uiso 1 1 d . . . . .
H14B H 1.274(2) 0.3901(17) -0.0462(13) 0.029(6) Uiso 1 1 d . . . . .
H14C H 1.386(2) 0.2952(17) -0.0300(13) 0.034(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C13 1.367(2) . ?
N1 C14 1.456(3) . ?
N1 C15 1.387(3) . ?
N2 C13 1.368(2) . ?
N2 C20 1.397(2) . ?
N2 C21 1.476(2) . ?
N3 C24 1.352(2) . ?
N3 C25 1.463(2) . ?
N3 C26 1.388(3) . ?
N4 C24 1.358(2) . ?
N4 C31 1.398(2) . ?
N4 C32 1.483(2) . ?
C1 C2 1.396(3) . ?
C1 C3 1.424(2) . ?
C1 B1 1.573(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(3) 2_765 ?
C3 C4 1.457(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.346(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.469(3) . ?
C6 C7 1.405(3) . ?
C6 C11 1.417(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.408(3) . ?
C11 B1 1.575(3) . ?
C12 C13 1.441(3) . ?
C12 C24 1.463(3) . ?
C12 B1 1.512(3) . ?
C14 H14A 0.97(3) . ?
C14 H14B 1.10(3) . ?
C14 H14C 1.02(3) . ?
C15 C16 1.396(3) . ?
C15 C20 1.382(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(3) . ?
C21 H21 1.0000 . ?
C21 C22 1.518(3) . ?
C21 C23 1.525(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.96(3) . ?
C25 H25B 0.97(2) . ?
C25 H25C 0.99(2) . ?
C26 C27 1.391(3) . ?
C26 C31 1.390(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(3) . ?
C32 H32 1.0000 . ?
C32 C33 1.518(3) . ?
C32 C34 1.520(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
B2 C41 1.637(3) . ?
B2 C51 1.640(3) . ?
B2 C61 1.651(3) . ?
B2 C71 1.647(3) . ?
C41 C42 1.398(3) . ?
C41 C46 1.402(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.392(3) . ?
C43 C44 1.385(3) . ?
C43 C47 1.488(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(3) . ?
C45 C46 1.391(3) . ?
C45 C48 1.504(4) . ?
C45 C48A 1.480(13) . ?
C46 H46 0.9500 . ?
C47 F1 1.334(3) . ?
C47 F2 1.352(2) . ?
C47 F3 1.342(3) . ?
C48 F4 1.336(4) . ?
C48 F5 1.330(4) . ?
C48 F6 1.340(4) . ?
C48A F4A 1.318(13) . ?
C48A F5A 1.328(13) . ?
C48A F6A 1.315(13) . ?
C51 C52 1.404(3) . ?
C51 C56 1.405(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.390(3) . ?
C53 C54 1.385(3) . ?
C53 C57 1.495(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.390(3) . ?
C55 C56 1.392(3) . ?
C55 C58 1.507(9) . ?
C55 C58A 1.500(10) . ?
C55 C58B 1.495(13) . ?
C56 H56 0.9500 . ?
C57 F7 1.336(8) . ?
C57 F8 1.318(9) . ?
C57 F9 1.334(8) . ?
C57 F7A 1.322(7) . ?
C57 F8A 1.338(6) . ?
C57 F9A 1.340(7) . ?
C58 F10 1.327(9) . ?
C58 F11 1.340(9) . ?
C58 F12 1.335(9) . ?
C58A F10A 1.328(11) . ?
C58A F11A 1.335(10) . ?
C58A F12A 1.328(11) . ?
C58B F10B 1.327(14) . ?
C58B F11B 1.329(14) . ?
C58B F12B 1.328(14) . ?
C61 C62 1.395(3) . ?
C61 C66 1.403(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.392(3) . ?
C63 C64 1.373(3) . ?
C63 C67 1.496(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.386(3) . ?
C65 C66 1.394(3) . ?
C65 C68 1.503(6) . ?
C65 C68A 1.486(11) . ?
C66 H66 0.9500 . ?
C67 F13 1.343(5) . ?
C67 F14 1.343(7) . ?
C67 F15 1.325(5) . ?
C67 F13A 1.360(16) . ?
C67 F14A 1.313(16) . ?
C67 F15A 1.35(2) . ?
C68 F16 1.316(7) . ?
C68 F17 1.340(6) . ?
C68 F18 1.304(7) . ?
C68A F16A 1.310(12) . ?
C68A F17A 1.333(11) . ?
C68A F18A 1.319(11) . ?
C71 C72 1.404(3) . ?
C71 C76 1.402(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.391(3) . ?
C73 C74 1.385(3) . ?
C73 C77 1.507(4) . ?
C73 C77A 1.526(13) . ?
C74 H74 0.9500 . ?
C74 C75 1.389(3) . ?
C75 C76 1.393(3) . ?
C75 C78 1.497(3) . ?
C76 H76 0.9500 . ?
C77 F19 1.328(4) . ?
C77 F20 1.348(4) . ?
C77 F21 1.336(4) . ?
C77A F19A 1.339(12) . ?
C77A F20A 1.346(13) . ?
C77A F21A 1.337(13) . ?
C78 F22 1.349(3) . ?
C78 F23 1.334(2) . ?
C78 F24 1.333(2) . ?
O1S C1S 1.435(6) . ?
O1S C3S 1.424(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.507(6) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.501(8) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
O1T C1T 1.444(13) . ?
O1T C3T 1.429(12) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1T C2T 1.491(14) . ?
C2T H2TA 0.9800 . ?
C2T H2TB 0.9800 . ?
C2T H2TC 0.9800 . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T C4T 1.507(15) . ?
C4T H4TA 0.9800 . ?
C4T H4TB 0.9800 . ?
C4T H4TC 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
C13 N1 C14 127.46(17) . . ?
C13 N1 C15 109.79(16) . . ?
C15 N1 C14 122.13(16) . . ?
C13 N2 C20 109.86(16) . . ?
C13 N2 C21 125.08(15) . . ?
C20 N2 C21 124.18(16) . . ?
C24 N3 C25 127.12(17) . . ?
C24 N3 C26 109.67(16) . . ?
C26 N3 C25 123.07(16) . . ?
C24 N4 C31 109.19(15) . . ?
C24 N4 C32 123.88(16) . . ?
C31 N4 C32 126.67(16) . . ?
C2 C1 C3 116.95(17) . . ?
C2 C1 B1 119.64(16) . . ?
C3 C1 B1 123.28(17) . . ?
C1 C2 H2 118.1 . . ?
C1 C2 C3 123.86(16) . 2_765 ?
C3 C2 H2 118.1 2_765 . ?
C1 C3 C4 122.72(17) . . ?
C2 C3 C1 119.16(17) 2_765 . ?
C2 C3 C4 118.10(16) 2_765 . ?
C3 C4 H4 115.4 . . ?
C5 C4 C3 129.14(17) . . ?
C5 C4 H4 115.4 . . ?
C4 C5 H5 114.9 . . ?
C4 C5 C6 130.11(18) . . ?
C6 C5 H5 114.9 . . ?
C7 C6 C5 115.61(18) . . ?
C7 C6 C11 119.74(19) . . ?
C11 C6 C5 124.64(19) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.3(2) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(2) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.4(2) . . ?
C11 C10 H10 118.8 . . ?
C6 C11 B1 119.74(17) . . ?
C10 C11 C6 116.92(18) . . ?
C10 C11 B1 123.32(17) . . ?
C13 C12 C24 112.56(15) . . ?
C13 C12 B1 125.00(16) . . ?
C24 C12 B1 120.79(17) . . ?
N1 C13 C12 127.05(17) . . ?
N2 C13 N1 106.50(16) . . ?
N2 C13 C12 125.98(16) . . ?
N1 C14 H14A 110.3(14) . . ?
N1 C14 H14B 107.7(13) . . ?
N1 C14 H14C 107.0(15) . . ?
H14A C14 H14B 116.6(19) . . ?
H14A C14 H14C 108(2) . . ?
H14B C14 H14C 106.2(19) . . ?
N1 C15 C16 130.5(2) . . ?
C20 C15 N1 107.35(17) . . ?
C20 C15 C16 122.17(19) . . ?
C15 C16 H16 121.9 . . ?
C17 C16 C15 116.3(2) . . ?
C17 C16 H16 121.9 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.9(2) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(2) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 121.6 . . ?
C18 C19 C20 116.8(2) . . ?
C20 C19 H19 121.6 . . ?
C15 C20 N2 106.44(17) . . ?
C15 C20 C19 121.28(19) . . ?
C19 C20 N2 132.27(19) . . ?
N2 C21 H21 107.0 . . ?
N2 C21 C22 110.73(17) . . ?
N2 C21 C23 110.66(17) . . ?
C22 C21 H21 107.0 . . ?
C22 C21 C23 113.99(17) . . ?
C23 C21 H21 107.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 N4 107.80(16) . . ?
N3 C24 C12 127.48(16) . . ?
N4 C24 C12 124.71(16) . . ?
N3 C25 H25A 109.6(16) . . ?
N3 C25 H25B 108.1(14) . . ?
N3 C25 H25C 109.2(14) . . ?
H25A C25 H25B 110(2) . . ?
H25A C25 H25C 108(2) . . ?
H25B C25 H25C 111(2) . . ?
N3 C26 C27 130.50(19) . . ?
N3 C26 C31 106.82(16) . . ?
C27 C26 C31 122.68(19) . . ?
C26 C27 H27 122.0 . . ?
C28 C27 C26 116.0(2) . . ?
C28 C27 H27 122.0 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.8(2) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 122.0(2) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 121.8 . . ?
C29 C30 C31 116.5(2) . . ?
C31 C30 H30 121.8 . . ?
C26 C31 N4 106.50(17) . . ?
C26 C31 C30 121.03(18) . . ?
C30 C31 N4 132.45(19) . . ?
N4 C32 H32 107.1 . . ?
N4 C32 C33 110.51(17) . . ?
N4 C32 C34 110.53(17) . . ?
C33 C32 H32 107.1 . . ?
C33 C32 C34 114.27(18) . . ?
C34 C32 H32 107.1 . . ?
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 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C1 B1 C11 116.63(16) . . ?
C12 B1 C1 120.86(17) . . ?
C12 B1 C11 122.49(17) . . ?
C41 B2 C51 108.09(15) . . ?
C41 B2 C61 108.30(16) . . ?
C41 B2 C71 111.32(15) . . ?
C51 B2 C61 113.72(16) . . ?
C51 B2 C71 108.22(16) . . ?
C71 B2 C61 107.24(14) . . ?
C42 C41 B2 121.53(16) . . ?
C42 C41 C46 115.89(18) . . ?
C46 C41 B2 122.35(18) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.33(18) . . ?
C43 C42 H42 118.8 . . ?
C42 C43 C47 119.13(19) . . ?
C44 C43 C42 120.5(2) . . ?
C44 C43 C47 120.1(2) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 C43 118.20(19) . . ?
C45 C44 H44 120.9 . . ?
C44 C45 C46 121.31(19) . . ?
C44 C45 C48 120.8(2) . . ?
C44 C45 C48A 113.2(7) . . ?
C46 C45 C48 117.9(2) . . ?
C46 C45 C48A 125.4(7) . . ?
C41 C46 H46 119.2 . . ?
C45 C46 C41 121.7(2) . . ?
C45 C46 H46 119.2 . . ?
F1 C47 C43 113.56(18) . . ?
F1 C47 F2 105.83(19) . . ?
F1 C47 F3 106.73(18) . . ?
F2 C47 C43 111.32(17) . . ?
F3 C47 C43 112.85(19) . . ?
F3 C47 F2 106.00(18) . . ?
F4 C48 C45 112.0(3) . . ?
F4 C48 F6 106.0(3) . . ?
F5 C48 C45 114.3(3) . . ?
F5 C48 F4 106.2(3) . . ?
F5 C48 F6 106.2(4) . . ?
F6 C48 C45 111.5(4) . . ?
F4A C48A C45 113.9(16) . . ?
F4A C48A F5A 107.0(15) . . ?
F5A C48A C45 113.4(12) . . ?
F6A C48A C45 107.2(12) . . ?
F6A C48A F4A 106.9(17) . . ?
F6A C48A F5A 108.1(14) . . ?
C52 C51 B2 124.15(18) . . ?
C52 C51 C56 115.29(18) . . ?
C56 C51 B2 120.37(17) . . ?
C51 C52 H52 118.8 . . ?
C53 C52 C51 122.41(19) . . ?
C53 C52 H52 118.8 . . ?
C52 C53 C57 120.8(2) . . ?
C54 C53 C52 120.88(19) . . ?
C54 C53 C57 118.3(2) . . ?
C53 C54 H54 120.8 . . ?
C53 C54 C55 118.32(19) . . ?
C55 C54 H54 120.8 . . ?
C54 C55 C56 120.36(19) . . ?
C54 C55 C58 119.8(4) . . ?
C54 C55 C58A 118.4(5) . . ?
C54 C55 C58B 116.7(7) . . ?
C56 C55 C58 119.9(4) . . ?
C56 C55 C58A 121.3(5) . . ?
C56 C55 C58B 122.9(7) . . ?
C51 C56 H56 118.7 . . ?
C55 C56 C51 122.69(19) . . ?
C55 C56 H56 118.7 . . ?
F7 C57 C53 114.1(6) . . ?
F8 C57 C53 112.1(7) . . ?
F8 C57 F7 107.4(8) . . ?
F8 C57 F9 106.2(8) . . ?
F9 C57 C53 110.6(6) . . ?
F9 C57 F7 106.0(7) . . ?
F7A C57 C53 113.9(5) . . ?
F7A C57 F8A 106.8(7) . . ?
F7A C57 F9A 105.1(7) . . ?
F8A C57 C53 113.5(5) . . ?
F8A C57 F9A 104.4(6) . . ?
F9A C57 C53 112.4(5) . . ?
F10 C58 C55 112.0(7) . . ?
F10 C58 F11 105.1(8) . . ?
F10 C58 F12 106.8(7) . . ?
F11 C58 C55 114.2(7) . . ?
F11 C58 F12 106.1(7) . . ?
F12 C58 C55 112.0(7) . . ?
F10A C58A C55 111.3(8) . . ?
F10A C58A F11A 108.2(9) . . ?
F10A C58A F12A 108.0(9) . . ?
F11A C58A C55 111.1(8) . . ?
F12A C58A C55 111.0(8) . . ?
F12A C58A F11A 106.9(8) . . ?
F10B C58B C55 113.1(13) . . ?
F10B C58B F11B 102.7(16) . . ?
F11B C58B C55 114.3(13) . . ?
F12B C58B C55 113.2(13) . . ?
F12B C58B F10B 104.7(18) . . ?
F12B C58B F11B 107.9(18) . . ?
C62 C61 B2 121.44(17) . . ?
C62 C61 C66 114.77(18) . . ?
C66 C61 B2 123.42(18) . . ?
C61 C62 H62 118.4 . . ?
C63 C62 C61 123.14(19) . . ?
C63 C62 H62 118.4 . . ?
C62 C63 C67 119.54(19) . . ?
C64 C63 C62 120.8(2) . . ?
C64 C63 C67 119.62(19) . . ?
C63 C64 H64 121.1 . . ?
C63 C64 C65 117.89(19) . . ?
C65 C64 H64 121.1 . . ?
C64 C65 C66 120.98(19) . . ?
C64 C65 C68 119.5(3) . . ?
C64 C65 C68A 117.6(5) . . ?
C66 C65 C68 119.4(3) . . ?
C66 C65 C68A 121.2(5) . . ?
C61 C66 H66 118.8 . . ?
C65 C66 C61 122.4(2) . . ?
C65 C66 H66 118.8 . . ?
F13 C67 C63 111.8(3) . . ?
F14 C67 C63 110.6(4) . . ?
F14 C67 F13 105.1(4) . . ?
F15 C67 C63 112.9(3) . . ?
F15 C67 F13 107.9(3) . . ?
F15 C67 F14 108.2(6) . . ?
F13A C67 C63 112.3(8) . . ?
F14A C67 C63 116.1(10) . . ?
F14A C67 F13A 107.3(9) . . ?
F14A C67 F15A 106.3(12) . . ?
F15A C67 C63 116.8(10) . . ?
F15A C67 F13A 95.8(12) . . ?
F16 C68 C65 111.4(5) . . ?
F16 C68 F17 104.3(5) . . ?
F17 C68 C65 112.2(4) . . ?
F18 C68 C65 113.0(6) . . ?
F18 C68 F16 110.3(6) . . ?
F18 C68 F17 105.2(6) . . ?
F16A C68A C65 114.6(10) . . ?
F16A C68A F17A 103.7(10) . . ?
F16A C68A F18A 104.9(11) . . ?
F17A C68A C65 115.6(8) . . ?
F18A C68A C65 110.8(8) . . ?
F18A C68A F17A 106.4(10) . . ?
C72 C71 B2 120.66(16) . . ?
C76 C71 B2 123.83(16) . . ?
C76 C71 C72 115.41(17) . . ?
C71 C72 H72 118.8 . . ?
C73 C72 C71 122.36(19) . . ?
C73 C72 H72 118.8 . . ?
C72 C73 C77 119.1(2) . . ?
C72 C73 C77A 113.3(7) . . ?
C74 C73 C72 121.21(18) . . ?
C74 C73 C77 119.7(2) . . ?
C74 C73 C77A 123.9(6) . . ?
C73 C74 H74 121.2 . . ?
C73 C74 C75 117.59(18) . . ?
C75 C74 H74 121.2 . . ?
C74 C75 C76 121.14(18) . . ?
C74 C75 C78 118.62(17) . . ?
C76 C75 C78 120.20(18) . . ?
C71 C76 H76 118.9 . . ?
C75 C76 C71 122.28(17) . . ?
C75 C76 H76 118.9 . . ?
F19 C77 C73 112.1(2) . . ?
F19 C77 F20 106.7(3) . . ?
F19 C77 F21 108.1(3) . . ?
F20 C77 C73 110.7(3) . . ?
F21 C77 C73 113.1(3) . . ?
F21 C77 F20 105.7(3) . . ?
F19A C77A C73 116.5(11) . . ?
F19A C77A F20A 110.3(17) . . ?
F20A C77A C73 107.1(13) . . ?
F21A C77A C73 113.5(11) . . ?
F21A C77A F19A 106.2(13) . . ?
F21A C77A F20A 102.2(13) . . ?
F22 C78 C75 111.94(17) . . ?
F23 C78 C75 113.21(18) . . ?
F23 C78 F22 105.58(17) . . ?
F24 C78 C75 112.94(16) . . ?
F24 C78 F22 105.71(18) . . ?
F24 C78 F23 106.88(17) . . ?
C3S O1S C1S 112.5(4) . . ?
O1S C1S H1SA 109.1 . . ?
O1S C1S H1SB 109.1 . . ?
O1S C1S C2S 112.6(5) . . ?
H1SA C1S H1SB 107.8 . . ?
C2S C1S H1SA 109.1 . . ?
C2S C1S H1SB 109.1 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C3S H3SA 110.3 . . ?
O1S C3S H3SB 110.3 . . ?
O1S C3S C4S 107.1(5) . . ?
H3SA C3S H3SB 108.5 . . ?
C4S C3S H3SA 110.3 . . ?
C4S C3S H3SB 110.3 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C3T O1T C1T 113.0(10) . . ?
O1T C1T H1TA 110.9 . . ?
O1T C1T H1TB 110.9 . . ?
O1T C1T C2T 104.2(15) . . ?
H1TA C1T H1TB 108.9 . . ?
C2T C1T H1TA 110.9 . . ?
C2T C1T H1TB 110.9 . . ?
C1T C2T H2TA 109.5 . . ?
C1T C2T H2TB 109.5 . . ?
C1T C2T H2TC 109.5 . . ?
H2TA C2T H2TB 109.5 . . ?
H2TA C2T H2TC 109.5 . . ?
H2TB C2T H2TC 109.5 . . ?
O1T C3T H3TA 110.7 . . ?
O1T C3T H3TB 110.7 . . ?
O1T C3T C4T 105.3(15) . . ?
H3TA C3T H3TB 108.8 . . ?
C4T C3T H3TA 110.7 . . ?
C4T C3T H3TB 110.7 . . ?
C3T C4T H4TA 109.5 . . ?
C3T C4T H4TB 109.5 . . ?
C3T C4T H4TC 109.5 . . ?
H4TA C4T H4TB 109.5 . . ?
H4TA C4T H4TC 109.5 . . ?
H4TB C4T H4TC 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 C15 C16 C17 -177.3(2) . . . . ?
N1 C15 C20 N2 -1.8(2) . . . . ?
N1 C15 C20 C19 177.42(19) . . . . ?
N3 C26 C27 C28 -178.5(2) . . . . ?
N3 C26 C31 N4 -0.4(2) . . . . ?
N3 C26 C31 C30 178.22(18) . . . . ?
C1 C3 C4 C5 32.3(3) . . . . ?
C2 C1 C3 C2 1.8(3) . . . 2_765 ?
C2 C1 C3 C4 -179.54(16) . . . . ?
C2 C1 B1 C11 123.80(18) . . . . ?
C2 C1 B1 C12 -54.8(2) . . . . ?
C2 C3 C4 C5 -149.0(2) 2_765 . . . ?
C3 C1 C2 C3 -1.9(3) . . . 2_765 ?
C3 C1 B1 C11 -52.0(2) . . . . ?
C3 C1 B1 C12 129.40(19) . . . . ?
C3 C4 C5 C6 3.2(4) . . . . ?
C4 C5 C6 C7 147.4(2) . . . . ?
C4 C5 C6 C11 -31.8(3) . . . . ?
C5 C6 C7 C8 -175.3(2) . . . . ?
C5 C6 C11 C10 175.30(18) . . . . ?
C5 C6 C11 B1 -6.2(3) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C6 C11 B1 C1 57.5(2) . . . . ?
C6 C11 B1 C12 -123.99(19) . . . . ?
C7 C6 C11 C10 -3.8(3) . . . . ?
C7 C6 C11 B1 174.74(18) . . . . ?
C7 C8 C9 C10 -1.9(3) . . . . ?
C8 C9 C10 C11 1.8(3) . . . . ?
C9 C10 C11 C6 1.1(3) . . . . ?
C9 C10 C11 B1 -177.44(19) . . . . ?
C10 C11 B1 C1 -124.09(19) . . . . ?
C10 C11 B1 C12 54.5(3) . . . . ?
C11 C6 C7 C8 3.8(3) . . . . ?
C13 N1 C15 C16 178.6(2) . . . . ?
C13 N1 C15 C20 0.6(2) . . . . ?
C13 N2 C20 C15 2.5(2) . . . . ?
C13 N2 C20 C19 -176.7(2) . . . . ?
C13 N2 C21 C22 116.5(2) . . . . ?
C13 N2 C21 C23 -116.1(2) . . . . ?
C13 C12 C24 N3 113.8(2) . . . . ?
C13 C12 C24 N4 -65.1(2) . . . . ?
C13 C12 B1 C1 -26.8(3) . . . . ?
C13 C12 B1 C11 154.76(18) . . . . ?
C14 N1 C13 N2 171.99(18) . . . . ?
C14 N1 C13 C12 -0.5(3) . . . . ?
C14 N1 C15 C16 7.0(3) . . . . ?
C14 N1 C15 C20 -171.04(18) . . . . ?
C15 N1 C13 N2 0.9(2) . . . . ?
C15 N1 C13 C12 -171.52(18) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C16 C15 C20 N2 179.98(19) . . . . ?
C16 C15 C20 C19 -0.8(3) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
C18 C19 C20 N2 -179.8(2) . . . . ?
C18 C19 C20 C15 1.1(3) . . . . ?
C20 N2 C13 N1 -2.1(2) . . . . ?
C20 N2 C13 C12 170.45(17) . . . . ?
C20 N2 C21 C22 -75.4(2) . . . . ?
C20 N2 C21 C23 52.0(2) . . . . ?
C20 C15 C16 C17 0.4(3) . . . . ?
C21 N2 C13 N1 167.46(17) . . . . ?
C21 N2 C13 C12 -20.0(3) . . . . ?
C21 N2 C20 C15 -167.21(18) . . . . ?
C21 N2 C20 C19 13.7(3) . . . . ?
C24 N3 C26 C27 178.8(2) . . . . ?
C24 N3 C26 C31 -0.3(2) . . . . ?
C24 N4 C31 C26 1.0(2) . . . . ?
C24 N4 C31 C30 -177.4(2) . . . . ?
C24 N4 C32 C33 -118.5(2) . . . . ?
C24 N4 C32 C34 114.0(2) . . . . ?
C24 C12 C13 N1 127.88(19) . . . . ?
C24 C12 C13 N2 -43.2(3) . . . . ?
C24 C12 B1 C1 168.98(16) . . . . ?
C24 C12 B1 C11 -9.5(3) . . . . ?
C25 N3 C24 N4 176.67(18) . . . . ?
C25 N3 C24 C12 -2.4(3) . . . . ?
C25 N3 C26 C27 2.9(3) . . . . ?
C25 N3 C26 C31 -176.28(18) . . . . ?
C26 N3 C24 N4 0.9(2) . . . . ?
C26 N3 C24 C12 -178.12(18) . . . . ?
C26 C27 C28 C29 0.1(3) . . . . ?
C27 C26 C31 N4 -179.61(19) . . . . ?
C27 C26 C31 C30 -1.0(3) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C28 C29 C30 C31 -0.2(3) . . . . ?
C29 C30 C31 N4 179.0(2) . . . . ?
C29 C30 C31 C26 0.8(3) . . . . ?
C31 N4 C24 N3 -1.2(2) . . . . ?
C31 N4 C24 C12 177.91(18) . . . . ?
C31 N4 C32 C33 54.9(3) . . . . ?
C31 N4 C32 C34 -72.6(3) . . . . ?
C31 C26 C27 C28 0.5(3) . . . . ?
C32 N4 C24 N3 173.28(17) . . . . ?
C32 N4 C24 C12 -7.6(3) . . . . ?
C32 N4 C31 C26 -173.31(18) . . . . ?
C32 N4 C31 C30 8.3(4) . . . . ?
B1 C1 C2 C3 -178.01(16) . . . 2_765 ?
B1 C1 C3 C2 177.76(16) . . . 2_765 ?
B1 C1 C3 C4 -3.6(3) . . . . ?
B1 C12 C13 N1 -37.5(3) . . . . ?
B1 C12 C13 N2 151.45(19) . . . . ?
B1 C12 C24 N3 -80.1(3) . . . . ?
B1 C12 C24 N4 101.0(2) . . . . ?
B2 C41 C42 C43 171.86(17) . . . . ?
B2 C41 C46 C45 -173.95(18) . . . . ?
B2 C51 C52 C53 -176.97(18) . . . . ?
B2 C51 C56 C55 175.24(17) . . . . ?
B2 C61 C62 C63 172.56(17) . . . . ?
B2 C61 C66 C65 -174.20(18) . . . . ?
B2 C71 C72 C73 -175.82(19) . . . . ?
B2 C71 C76 C75 176.71(18) . . . . ?
C41 B2 C51 C52 92.9(2) . . . . ?
C41 B2 C51 C56 -81.9(2) . . . . ?
C41 B2 C61 C62 35.8(2) . . . . ?
C41 B2 C61 C66 -151.61(18) . . . . ?
C41 B2 C71 C72 -154.58(18) . . . . ?
C41 B2 C71 C76 29.2(3) . . . . ?
C41 C42 C43 C44 3.1(3) . . . . ?
C41 C42 C43 C47 -171.72(18) . . . . ?
C42 C41 C46 C45 0.7(3) . . . . ?
C42 C43 C44 C45 -1.0(3) . . . . ?
C42 C43 C47 F1 -36.1(3) . . . . ?
C42 C43 C47 F2 83.2(2) . . . . ?
C42 C43 C47 F3 -157.77(18) . . . . ?
C43 C44 C45 C46 -1.1(3) . . . . ?
C43 C44 C45 C48 179.3(3) . . . . ?
C43 C44 C45 C48A 175.2(8) . . . . ?
C44 C43 C47 F1 149.06(19) . . . . ?
C44 C43 C47 F2 -91.6(2) . . . . ?
C44 C43 C47 F3 27.4(3) . . . . ?
C44 C45 C46 C41 1.3(3) . . . . ?
C44 C45 C48 F4 25.6(5) . . . . ?
C44 C45 C48 F5 146.4(3) . . . . ?
C44 C45 C48 F6 -93.1(4) . . . . ?
C44 C45 C48A F4A -121.6(17) . . . . ?
C44 C45 C48A F5A 1.1(18) . . . . ?
C44 C45 C48A F6A 120.3(14) . . . . ?
C46 C41 C42 C43 -2.8(3) . . . . ?
C46 C45 C48 F4 -154.0(3) . . . . ?
C46 C45 C48 F5 -33.2(5) . . . . ?
C46 C45 C48 F6 87.3(5) . . . . ?
C46 C45 C48A F4A 55(2) . . . . ?
C46 C45 C48A F5A 177.2(14) . . . . ?
C46 C45 C48A F6A -63.5(18) . . . . ?
C47 C43 C44 C45 173.75(18) . . . . ?
C48 C45 C46 C41 -179.2(2) . . . . ?
C48A C45 C46 C41 -174.6(9) . . . . ?
C51 B2 C41 C42 162.26(17) . . . . ?
C51 B2 C41 C46 -23.4(2) . . . . ?
C51 B2 C61 C62 155.93(17) . . . . ?
C51 B2 C61 C66 -31.4(2) . . . . ?
C51 B2 C71 C72 86.8(2) . . . . ?
C51 B2 C71 C76 -89.4(2) . . . . ?
C51 C52 C53 C54 2.3(3) . . . . ?
C51 C52 C53 C57 -178.11(19) . . . . ?
C52 C51 C56 C55 0.0(3) . . . . ?
C52 C53 C54 C55 -0.5(3) . . . . ?
C52 C53 C57 F7 12.1(9) . . . . ?
C52 C53 C57 F8 134.5(11) . . . . ?
C52 C53 C57 F9 -107.3(7) . . . . ?
C52 C53 C57 F7A -122.4(10) . . . . ?
C52 C53 C57 F8A 0.1(5) . . . . ?
C52 C53 C57 F9A 118.2(7) . . . . ?
C53 C54 C55 C56 -1.3(3) . . . . ?
C53 C54 C55 C58 -180.0(5) . . . . ?
C53 C54 C55 C58A 177.0(5) . . . . ?
C53 C54 C55 C58B 177.4(8) . . . . ?
C54 C53 C57 F7 -168.3(9) . . . . ?
C54 C53 C57 F8 -45.9(11) . . . . ?
C54 C53 C57 F9 72.4(7) . . . . ?
C54 C53 C57 F7A 57.2(10) . . . . ?
C54 C53 C57 F8A 179.7(5) . . . . ?
C54 C53 C57 F9A -62.2(7) . . . . ?
C54 C55 C56 C51 1.6(3) . . . . ?
C54 C55 C58 F10 -59.8(8) . . . . ?
C54 C55 C58 F11 -179.1(5) . . . . ?
C54 C55 C58 F12 60.2(8) . . . . ?
C54 C55 C58A F10A 153.2(6) . . . . ?
C54 C55 C58A F11A -86.1(9) . . . . ?
C54 C55 C58A F12A 32.7(10) . . . . ?
C54 C55 C58B F10B 103.9(17) . . . . ?
C54 C55 C58B F11B -13(2) . . . . ?
C54 C55 C58B F12B -137.2(15) . . . . ?
C56 C51 C52 C53 -2.0(3) . . . . ?
C56 C55 C58 F10 121.6(6) . . . . ?
C56 C55 C58 F11 2.2(9) . . . . ?
C56 C55 C58 F12 -118.4(6) . . . . ?
C56 C55 C58A F10A -28.5(10) . . . . ?
C56 C55 C58A F11A 92.2(8) . . . . ?
C56 C55 C58A F12A -149.0(6) . . . . ?
C56 C55 C58B F10B -77.4(18) . . . . ?
C56 C55 C58B F11B 165.5(14) . . . . ?
C56 C55 C58B F12B 42(2) . . . . ?
C57 C53 C54 C55 179.83(18) . . . . ?
C58 C55 C56 C51 -179.7(5) . . . . ?
C58A C55 C56 C51 -176.7(5) . . . . ?
C58B C55 C56 C51 -177.1(9) . . . . ?
C61 B2 C41 C42 -74.1(2) . . . . ?
C61 B2 C41 C46 100.2(2) . . . . ?
C61 B2 C51 C52 -27.4(3) . . . . ?
C61 B2 C51 C56 157.84(17) . . . . ?
C61 B2 C71 C72 -36.3(2) . . . . ?
C61 B2 C71 C76 147.50(18) . . . . ?
C61 C62 C63 C64 1.7(3) . . . . ?
C61 C62 C63 C67 -178.33(18) . . . . ?
C62 C61 C66 C65 -1.1(3) . . . . ?
C62 C63 C64 C65 -0.9(3) . . . . ?
C62 C63 C67 F13 159.3(5) . . . . ?
C62 C63 C67 F14 -83.9(5) . . . . ?
C62 C63 C67 F15 37.4(7) . . . . ?
C62 C63 C67 F13A 13.1(12) . . . . ?
C62 C63 C67 F14A 137.1(16) . . . . ?
C62 C63 C67 F15A -96.1(12) . . . . ?
C63 C64 C65 C66 -0.8(3) . . . . ?
C63 C64 C65 C68 175.0(3) . . . . ?
C63 C64 C65 C68A -175.1(5) . . . . ?
C64 C63 C67 F13 -20.7(5) . . . . ?
C64 C63 C67 F14 96.0(5) . . . . ?
C64 C63 C67 F15 -142.6(7) . . . . ?
C64 C63 C67 F13A -166.9(12) . . . . ?
C64 C63 C67 F14A -42.9(16) . . . . ?
C64 C63 C67 F15A 83.8(12) . . . . ?
C64 C65 C66 C61 1.9(3) . . . . ?
C64 C65 C68 F16 21.4(6) . . . . ?
C64 C65 C68 F17 -95.0(5) . . . . ?
C64 C65 C68 F18 146.2(5) . . . . ?
C64 C65 C68A F16A 174.6(9) . . . . ?
C64 C65 C68A F17A 54.1(12) . . . . ?
C64 C65 C68A F18A -67.0(10) . . . . ?
C66 C61 C62 C63 -0.7(3) . . . . ?
C66 C65 C68 F16 -162.6(5) . . . . ?
C66 C65 C68 F17 80.9(6) . . . . ?
C66 C65 C68 F18 -37.9(7) . . . . ?
C66 C65 C68A F16A 0.4(13) . . . . ?
C66 C65 C68A F17A -120.1(10) . . . . ?
C66 C65 C68A F18A 118.8(10) . . . . ?
C67 C63 C64 C65 179.14(19) . . . . ?
C68 C65 C66 C61 -173.9(3) . . . . ?
C68A C65 C66 C61 175.9(6) . . . . ?
C71 B2 C41 C42 43.5(2) . . . . ?
C71 B2 C41 C46 -142.12(18) . . . . ?
C71 B2 C51 C52 -146.44(18) . . . . ?
C71 B2 C51 C56 38.8(2) . . . . ?
C71 B2 C61 C62 -84.5(2) . . . . ?
C71 B2 C61 C66 88.2(2) . . . . ?
C71 C72 C73 C74 -1.2(3) . . . . ?
C71 C72 C73 C77 176.8(2) . . . . ?
C71 C72 C73 C77A -167.1(8) . . . . ?
C72 C71 C76 C75 0.3(3) . . . . ?
C72 C73 C74 C75 0.7(3) . . . . ?
C72 C73 C77 F19 -43.5(4) . . . . ?
C72 C73 C77 F20 75.5(3) . . . . ?
C72 C73 C77 F21 -166.1(3) . . . . ?
C72 C73 C77A F19A 89.1(14) . . . . ?
C72 C73 C77A F20A -146.8(14) . . . . ?
C72 C73 C77A F21A -34.7(15) . . . . ?
C73 C74 C75 C76 0.3(3) . . . . ?
C73 C74 C75 C78 -177.50(19) . . . . ?
C74 C73 C77 F19 134.5(3) . . . . ?
C74 C73 C77 F20 -106.5(4) . . . . ?
C74 C73 C77 F21 11.9(5) . . . . ?
C74 C73 C77A F19A -76.3(18) . . . . ?
C74 C73 C77A F20A 47.7(18) . . . . ?
C74 C73 C77A F21A 159.8(12) . . . . ?
C74 C75 C76 C71 -0.8(3) . . . . ?
C74 C75 C78 F22 90.8(2) . . . . ?
C74 C75 C78 F23 -28.4(3) . . . . ?
C74 C75 C78 F24 -150.00(19) . . . . ?
C76 C71 C72 C73 0.7(3) . . . . ?
C76 C75 C78 F22 -87.0(2) . . . . ?
C76 C75 C78 F23 153.82(19) . . . . ?
C76 C75 C78 F24 32.2(3) . . . . ?
C77 C73 C74 C75 -177.3(2) . . . . ?
C77A C73 C74 C75 165.1(9) . . . . ?
C78 C75 C76 C71 176.94(19) . . . . ?
C1S O1S C3S C4S -169.3(6) . . . . ?
C3S O1S C1S C2S -82.2(7) . . . . ?
C1T O1T C3T C4T 179(2) . . . . ?
C3T O1T C1T C2T -170(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_S6
_database_code_depnum_ccdc_archive 'CCDC 2344141'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie '
;University of Virginia
United States of America
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            'FBP-IPr2+ NTF2'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83.99 H94 B2 Cl8 F11.99 N6 O7.99 S3.99'
_chemical_formula_iupac          ?
_chemical_formula_weight         1976.41

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
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                   16.7454(5)
_cell_length_b                   27.4896(9)
_cell_length_c                   21.7003(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.1310(10)
_cell_angle_gamma                90
_cell_volume                     9253.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      2.5104
_cell_measurement_theta_max      26.3399
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.126
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4087

_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'HELIOS double bounce multilayer mirror'

_diffrn_measurement_device       'Kappa four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonIII'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            155109
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             18917
_reflns_number_gt                12619
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1908
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.024
_refine_ls_number_reflns         18917
_refine_ls_number_parameters     1426
_refine_ls_number_restraints     340
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0812P)²+15.0385P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.280
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1365)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.3241(2) 0.02850(12) 0.40601(16) 0.0188(7) Uani d . . . 1.000000 . .
N N1 0.27675(17) 0.12211(9) 0.42225(12) 0.0233(6) Uani d . . . 1.000000 . .
N N2 0.26951(16) 0.06679(9) 0.49067(12) 0.0198(5) Uani d . . . 1.000000 . .
C C1 0.41322(18) 0.01106(10) 0.45497(14) 0.0178(6) Uani d . . . 1.000000 . .
C C2 0.46659(19) 0.04501(11) 0.49980(14) 0.0194(6) Uani d . . . 1.000000 . .
H H2 0.443903 0.076668 0.499897 0.023000 Uiso calc U . R 1.000000 . .
C C3 0.55069(19) 0.03595(10) 0.54445(14) 0.0184(6) Uani d . . . 1.000000 . .
C C4 0.5927(2) 0.07624(11) 0.58748(15) 0.0246(7) Uani d . . . 1.000000 . .
H H4 0.569317 0.107287 0.571209 0.029000 Uiso calc U . R 1.000000 . .
C C5 0.6589(2) 0.07713(11) 0.64625(16) 0.0251(7) Uani d . . . 1.000000 . .
H H5 0.672542 0.108687 0.665176 0.030000 Uiso calc U . R 1.000000 . .
C C6 0.71366(19) 0.03895(11) 0.68641(15) 0.0210(6) Uani d . . . 1.000000 . .
C C7 0.72573(19) -0.00806(11) 0.66406(14) 0.0199(6) Uani d . . . 1.000000 . .
C C8 0.78740(19) -0.03821(11) 0.71023(15) 0.0218(6) Uani d . . . 1.000000 . .
H H8 0.798711 -0.069108 0.695661 0.026000 Uiso calc U . R 1.000000 . .
C C9 0.8323(2) -0.02517(12) 0.77564(15) 0.0258(7) Uani d . . . 1.000000 . .
H H9 0.872274 -0.047047 0.805484 0.031000 Uiso calc U . R 1.000000 . .
C C10 0.8182(2) 0.02029(13) 0.79710(16) 0.0280(7) Uani d . . . 1.000000 . .
H H10 0.847680 0.029537 0.842210 0.034000 Uiso calc U . R 1.000000 . .
C C11 0.7617(2) 0.05193(12) 0.75328(16) 0.0269(7) Uani d . . . 1.000000 . .
H H11 0.754649 0.083515 0.768253 0.032000 Uiso calc U . R 1.000000 . .
C C12 0.28654(18) 0.07346(11) 0.43483(14) 0.0187(6) Uani d . . . 1.000000 . .
C C13 0.2569(2) 0.14498(12) 0.47124(16) 0.0324(8) Uani d . . . 1.000000 . .
H H13 0.248870 0.178926 0.474698 0.039000 Uiso calc U . R 1.000000 . .
C C14 0.2512(2) 0.11042(11) 0.51325(16) 0.0298(8) Uani d . . . 1.000000 . .
H H14 0.237061 0.115276 0.551304 0.036000 Uiso calc U . R 1.000000 . .
C C15 0.2678(2) 0.14723(11) 0.36079(15) 0.0244(7) Uani d . . . 1.000000 . .
C C16 0.3407(2) 0.16026(11) 0.34811(15) 0.0262(7) Uani d . . . 1.000000 . .
C C17 0.3261(2) 0.18313(13) 0.28711(17) 0.0340(8) Uani d . . . 1.000000 . .
H H17 0.373790 0.191230 0.275499 0.041000 Uiso calc U . R 1.000000 . .
C C18 0.2439(3) 0.19407(14) 0.24369(17) 0.0383(9) Uani d . . . 1.000000 . .
H H18 0.235612 0.209614 0.202628 0.046000 Uiso calc U . R 1.000000 . .
C C19 0.1732(2) 0.18265(13) 0.25927(17) 0.0342(8) Uani d . . . 1.000000 . .
H H19 0.116985 0.191199 0.229296 0.041000 Uiso calc U . R 1.000000 . .
C C20 0.1835(2) 0.15875(11) 0.31844(16) 0.0266(7) Uani d . . . 1.000000 . .
C C21 0.1042(2) 0.14725(12) 0.33419(18) 0.0315(8) Uani d . . . 1.000000 . .
H H21 0.121440 0.123281 0.371597 0.038000 Uiso calc U . R 1.000000 . .
C C22 0.0309(2) 0.12463(14) 0.2747(2) 0.0419(9) Uani d . . . 1.000000 . .
H H22A 0.012375 0.147708 0.237587 0.063000 Uiso calc U . R 1.000000 . .
H H22B -0.017869 0.117092 0.287676 0.063000 Uiso calc U . R 1.000000 . .
H H22C 0.051373 0.094674 0.261090 0.063000 Uiso calc U . R 1.000000 . .
C C23 0.0722(3) 0.19346(14) 0.3573(2) 0.0430(9) Uani d . . . 1.000000 . .
H H23A 0.118554 0.206911 0.396278 0.065000 Uiso calc U . R 1.000000 . .
H H23B 0.022650 0.185458 0.369047 0.065000 Uiso calc U . R 1.000000 . .
H H23C 0.054857 0.217526 0.321328 0.065000 Uiso calc U . R 1.000000 . .
C C24 0.4322(2) 0.15252(12) 0.39631(17) 0.0298(7) Uani d . . . 1.000000 . .
H H24 0.429837 0.137272 0.437436 0.036000 Uiso calc U . R 1.000000 . .
C C25 0.4814(3) 0.11811(14) 0.3681(2) 0.0419(9) Uani d . . . 1.000000 . .
H H25A 0.449451 0.087509 0.354810 0.063000 Uiso calc U . R 1.000000 . .
H H25B 0.538503 0.111553 0.402121 0.063000 Uiso calc U . R 1.000000 . .
H H25C 0.487762 0.133163 0.329286 0.063000 Uiso calc U . R 1.000000 . .
C C26 0.4788(3) 0.20114(14) 0.4159(2) 0.0469(10) Uani d . . . 1.000000 . .
H H26A 0.481562 0.216992 0.376306 0.070000 Uiso calc U . R 1.000000 . .
H H26B 0.537407 0.195616 0.448325 0.070000 Uiso calc U . R 1.000000 . .
H H26C 0.447450 0.222046 0.435694 0.070000 Uiso calc U . R 1.000000 . .
C C27 0.2593(2) 0.01928(10) 0.51631(14) 0.0203(6) Uani d . . . 1.000000 . .
C C28 0.3154(2) 0.00597(11) 0.58027(15) 0.0237(7) Uani d . . . 1.000000 . .
C C29 0.3031(2) -0.04013(12) 0.60193(16) 0.0300(7) Uani d . . . 1.000000 . .
H H29 0.339985 -0.050732 0.644924 0.036000 Uiso calc U . R 1.000000 . .
C C30 0.2393(2) -0.07057(13) 0.56287(17) 0.0353(8) Uani d . . . 1.000000 . .
H H30 0.233852 -0.102246 0.578339 0.042000 Uiso calc U . R 1.000000 . .
C C31 0.1828(2) -0.05537(13) 0.50094(17) 0.0338(8) Uani d . . . 1.000000 . .
H H31 0.137855 -0.076486 0.474915 0.041000 Uiso calc U . R 1.000000 . .
C C32 0.1907(2) -0.00977(12) 0.47623(15) 0.0240(7) Uani d . . . 1.000000 . .
C C33 0.1211(2) 0.00837(12) 0.41205(16) 0.0264(7) Uani d . . . 1.000000 . .
H H33 0.147414 0.034238 0.393305 0.032000 Uiso calc U . R 1.000000 . .
C C34 0.0483(2) 0.03191(15) 0.42811(19) 0.0392(9) Uani d . . . 1.000000 . .
H H34A 0.018389 0.006897 0.443451 0.059000 Uiso calc U . R 1.000000 . .
H H34B 0.007432 0.047546 0.388058 0.059000 Uiso calc U . R 1.000000 . .
H H34C 0.072530 0.056357 0.463095 0.059000 Uiso calc U . R 1.000000 . .
C C35 0.0861(2) -0.03091(13) 0.35922(16) 0.0321(8) Uani d . . . 1.000000 . .
H H35A 0.133935 -0.046385 0.351132 0.048000 Uiso calc U . R 1.000000 . .
H H35B 0.046366 -0.016225 0.317881 0.048000 Uiso calc U . R 1.000000 . .
H H35C 0.055323 -0.055409 0.374649 0.048000 Uiso calc U . R 1.000000 . .
C C36 0.3847(2) 0.03937(12) 0.62658(15) 0.0257(7) Uani d . . . 1.000000 . .
H H36 0.394705 0.066392 0.599470 0.031000 Uiso calc U . R 1.000000 . .
C C37 0.3542(3) 0.06164(13) 0.67886(17) 0.0352(8) Uani d . . . 1.000000 . .
H H37A 0.300225 0.079356 0.656477 0.053000 Uiso calc U . R 1.000000 . .
H H37B 0.398256 0.084099 0.707160 0.053000 Uiso calc U . R 1.000000 . .
H H37C 0.344815 0.035672 0.706323 0.053000 Uiso calc U . R 1.000000 . .
C C38 0.4696(2) 0.01276(14) 0.66111(16) 0.0339(8) Uani d . . . 1.000000 . .
H H38A 0.462373 -0.011918 0.691176 0.051000 Uiso calc U . R 1.000000 . .
H H38B 0.514025 0.036066 0.686684 0.051000 Uiso calc U . R 1.000000 . .
H H38C 0.487173 -0.003012 0.627696 0.051000 Uiso calc U . R 1.000000 . .
B B2 0.8244(2) 0.47281(12) 0.40322(16) 0.0191(7) Uani d . . . 1.000000 . .
N N3 0.76621(15) 0.43246(9) 0.48420(12) 0.0179(5) Uani d . . . 1.000000 . .
N N4 0.77527(16) 0.37853(9) 0.41457(12) 0.0203(5) Uani d . . . 1.000000 . .
C C39 0.77524(18) 0.49532(11) 0.33459(14) 0.0197(6) Uani d . . . 1.000000 . .
C C40 0.71411(19) 0.46592(12) 0.28631(15) 0.0232(7) Uani d . . . 1.000000 . .
H H40 0.703577 0.434150 0.298742 0.028000 Uiso calc U . R 1.000000 . .
C C41 0.6689(2) 0.48110(13) 0.22199(15) 0.0279(7) Uani d . . . 1.000000 . .
H H41 0.629685 0.459744 0.190651 0.033000 Uiso calc U . R 1.000000 . .
C C42 0.6814(2) 0.52788(13) 0.20353(16) 0.0306(8) Uani d . . . 1.000000 . .
H H42 0.651072 0.538728 0.159258 0.037000 Uiso calc U . R 1.000000 . .
C C43 0.7377(2) 0.55840(13) 0.24939(16) 0.0287(7) Uani d . . . 1.000000 . .
H H43 0.744192 0.590760 0.236633 0.034000 Uiso calc U . R 1.000000 . .
C C44 0.78627(19) 0.54325(11) 0.31489(15) 0.0221(6) Uani d . . . 1.000000 . .
C C45 0.8411(2) 0.58044(11) 0.35752(16) 0.0254(7) Uani d . . . 1.000000 . .
H H45 0.827466 0.612512 0.340467 0.031000 Uiso calc U . R 1.000000 . .
C C46 0.9076(2) 0.57821(11) 0.41664(15) 0.0240(7) Uani d . . . 1.000000 . .
H H46 0.930840 0.608901 0.434754 0.029000 Uiso calc U . R 1.000000 . .
C C47 0.94947(19) 0.53695(11) 0.45711(14) 0.0189(6) Uani d . . . 1.000000 . .
C C48 1.03377(18) 0.54514(11) 0.50256(14) 0.0182(6) Uani d . . . 1.000000 . .
H H48 1.056879 0.576877 0.504042 0.022000 Uiso calc U . R 1.000000 . .
C C49 1.08658(18) 0.51024(10) 0.54593(14) 0.0174(6) Uani d . . . 1.000000 . .
C C50 0.78571(18) 0.42675(10) 0.42947(14) 0.0175(6) Uani d . . . 1.000000 . .
C C51 0.7462(2) 0.38846(11) 0.50426(16) 0.0261(7) Uani d . . . 1.000000 . .
H H51 0.730698 0.382837 0.541520 0.031000 Uiso calc U . R 1.000000 . .
C C52 0.7524(2) 0.35485(12) 0.46164(15) 0.0265(7) Uani d . . . 1.000000 . .
H H52 0.742744 0.320912 0.463431 0.032000 Uiso calc U . R 1.000000 . .
C C53 0.75494(19) 0.47955(11) 0.51016(14) 0.0203(6) Uani d . . . 1.000000 . .
C C54 0.8103(2) 0.49306(11) 0.57415(14) 0.0224(6) Uani d . . . 1.000000 . .
C C55 0.7976(2) 0.53892(12) 0.59590(16) 0.0296(7) Uani d . . . 1.000000 . .
H H55 0.834034 0.549518 0.639027 0.035000 Uiso calc U . R 1.000000 . .
C C56 0.7332(3) 0.56938(13) 0.55624(17) 0.0365(8) Uani d . . . 1.000000 . .
H H56 0.727431 0.601106 0.571410 0.044000 Uiso calc U . R 1.000000 . .
C C57 0.6775(2) 0.55393(13) 0.49479(16) 0.0325(8) Uani d . . . 1.000000 . .
H H57 0.632224 0.574831 0.468630 0.039000 Uiso calc U . R 1.000000 . .
C C58 0.6859(2) 0.50843(11) 0.47023(15) 0.0236(7) Uani d . . . 1.000000 . .
C C59 0.6166(2) 0.48971(12) 0.40627(16) 0.0264(7) Uani d . . . 1.000000 . .
H H59 0.643603 0.464354 0.387290 0.032000 Uiso calc U . R 1.000000 . .
C C60 0.5449(2) 0.46494(15) 0.42305(19) 0.0374(8) Uani d . . . 1.000000 . .
H H60A 0.570356 0.440313 0.457569 0.056000 Uiso calc U . R 1.000000 . .
H H60B 0.503858 0.449354 0.383028 0.056000 Uiso calc U . R 1.000000 . .
H H60C 0.514860 0.489358 0.439223 0.056000 Uiso calc U . R 1.000000 . .
C C61 0.5791(2) 0.52871(14) 0.35345(16) 0.0336(8) Uani d . . . 1.000000 . .
H H61A 0.546467 0.552149 0.368687 0.050000 Uiso calc U . R 1.000000 . .
H H61B 0.540787 0.513533 0.311998 0.050000 Uiso calc U . R 1.000000 . .
H H61C 0.626050 0.545556 0.345641 0.050000 Uiso calc U . R 1.000000 . .
C C62 0.8795(2) 0.45967(12) 0.62063(15) 0.0242(7) Uani d . . . 1.000000 . .
H H62 0.890206 0.432968 0.593369 0.029000 Uiso calc U . R 1.000000 . .
C C63 0.9647(2) 0.48624(13) 0.65644(16) 0.0327(8) Uani d . . . 1.000000 . .
H H63A 0.982235 0.503007 0.623708 0.049000 Uiso calc U . R 1.000000 . .
H H63B 1.009169 0.462673 0.681109 0.049000 Uiso calc U . R 1.000000 . .
H H63C 0.957283 0.510063 0.687452 0.049000 Uiso calc U . R 1.000000 . .
C C64 0.8482(2) 0.43663(13) 0.67176(16) 0.0331(8) Uani d . . . 1.000000 . .
H H64A 0.839855 0.462091 0.700361 0.050000 Uiso calc U . R 1.000000 . .
H H64B 0.891320 0.413299 0.699045 0.050000 Uiso calc U . R 1.000000 . .
H H64C 0.793519 0.419759 0.648606 0.050000 Uiso calc U . R 1.000000 . .
C C65 0.7704(2) 0.35476(11) 0.35307(14) 0.0218(6) Uani d . . . 1.000000 . .
C C66 0.8458(2) 0.34244(11) 0.34341(15) 0.0234(7) Uani d . . . 1.000000 . .
C C67 0.8362(2) 0.32254(13) 0.28168(16) 0.0317(8) Uani d . . . 1.000000 . .
H H67 0.886021 0.314639 0.272770 0.038000 Uiso calc U . R 1.000000 . .
C C68 0.7556(2) 0.31421(14) 0.23354(17) 0.0363(8) Uani d . . . 1.000000 . .
H H68 0.750352 0.301595 0.191436 0.044000 Uiso calc U . R 1.000000 . .
C C69 0.6825(2) 0.32413(12) 0.24628(16) 0.0307(7) Uani d . . . 1.000000 . .
H H69 0.627542 0.317096 0.213227 0.037000 Uiso calc U . R 1.000000 . .
C C70 0.6877(2) 0.34425(11) 0.30658(16) 0.0257(7) Uani d . . . 1.000000 . .
C C71 0.6049(2) 0.35187(12) 0.31940(17) 0.0289(7) Uani d . . . 1.000000 . .
H H71 0.618986 0.372121 0.360432 0.035000 Uiso calc U . R 1.000000 . .
C C72 0.5342(2) 0.37770(14) 0.26255(19) 0.0393(9) Uani d . . . 1.000000 . .
H H72A 0.555788 0.409088 0.254005 0.059000 Uiso calc U . R 1.000000 . .
H H72B 0.484144 0.383056 0.274753 0.059000 Uiso calc U . R 1.000000 . .
H H72C 0.517144 0.357565 0.222383 0.059000 Uiso calc U . R 1.000000 . .
C C73 0.5725(2) 0.30240(14) 0.3324(2) 0.0409(9) Uani d . . . 1.000000 . .
H H73A 0.561732 0.281247 0.293755 0.061000 Uiso calc U . R 1.000000 . .
H H73B 0.518897 0.306774 0.340086 0.061000 Uiso calc U . R 1.000000 . .
H H73C 0.616118 0.287476 0.371735 0.061000 Uiso calc U . R 1.000000 . .
C C74 0.9356(2) 0.34769(12) 0.39611(16) 0.0265(7) Uani d . . . 1.000000 . .
H H74 0.930035 0.361994 0.436673 0.032000 Uiso calc U . R 1.000000 . .
C C75 0.9789(3) 0.29771(14) 0.4151(2) 0.0487(11) Uani d . . . 1.000000 . .
H H75A 0.985159 0.282880 0.376134 0.073000 Uiso calc U . R 1.000000 . .
H H75B 0.943216 0.276694 0.430861 0.073000 Uiso calc U . R 1.000000 . .
H H75C 1.035872 0.301648 0.450536 0.073000 Uiso calc U . R 1.000000 . .
C C76 0.9908(2) 0.38203(15) 0.3737(2) 0.0411(9) Uani d . . . 1.000000 . .
H H76A 1.045766 0.387782 0.410786 0.062000 Uiso calc U . R 1.000000 . .
H H76B 0.960471 0.412999 0.359518 0.062000 Uiso calc U . R 1.000000 . .
H H76C 1.001801 0.367391 0.336493 0.062000 Uiso calc U . R 1.000000 . .
Cl Cl3 0.54828(10) 0.32184(6) 0.47662(8) 0.0719(4) Uani d . P D 0.864(2) A 1
Cl Cl4 0.58928(16) 0.38267(9) 0.59064(13) 0.0719(4) Uani d . P D 0.864(2) A 1
C C82 0.5841(4) 0.3235(2) 0.5617(3) 0.0597(15) Uani d . P D 0.864(2) A 1
H H82A 0.642014 0.308461 0.580892 0.072000 Uiso calc U P R 0.864(2) A 1
H H82B 0.544649 0.304250 0.576587 0.072000 Uiso calc U P R 0.864(2) A 1
Cl Cl3A 0.6055(7) 0.2999(4) 0.5316(5) 0.0719(4) Uani d . P D 0.136(2) A 2
Cl Cl4A 0.6014(11) 0.3929(6) 0.5922(9) 0.0719(4) Uani d . P D 0.136(2) A 2
C C82A 0.566(3) 0.3357(8) 0.576(2) 0.0597(15) Uani d . P D 0.136(2) A 2
H H82C 0.502387 0.337008 0.552671 0.072000 Uiso calc U P R 0.136(2) A 2
H H82D 0.577245 0.319443 0.619432 0.072000 Uiso calc U P R 0.136(2) A 2
S S1 0.89005(12) 0.27337(6) 0.63561(7) 0.0293(5) Uani d . P D 0.696(4) B 1
S S2 0.8132(2) 0.20786(9) 0.53163(16) 0.0320(6) Uani d . P D 0.696(4) B 1
F F1 0.9430(4) 0.3207(2) 0.5534(3) 0.0462(17) Uani d . P D 0.696(4) B 1
F F2 0.9838(3) 0.35132(13) 0.6521(3) 0.0458(10) Uani d . P D 0.696(4) B 1
F F3 1.0453(5) 0.2866(4) 0.6353(7) 0.044(3) Uani d . P D 0.696(4) B 1
F F4 0.7171(4) 0.1978(3) 0.6021(4) 0.0591(17) Uani d U P D 0.696(4) B 1
F F5 0.6865(4) 0.1477(3) 0.5192(5) 0.055(2) Uani d U P D 0.696(4) B 1
F F6 0.7989(4) 0.1373(2) 0.6069(4) 0.0517(17) Uani d U P D 0.696(4) B 1
O O1 0.8124(6) 0.3024(4) 0.6114(6) 0.034(2) Uani d . P D 0.696(4) B 1
O O2 0.9300(5) 0.2629(2) 0.7053(3) 0.0428(16) Uani d . P D 0.696(4) B 1
O O3 0.8440(8) 0.1740(3) 0.4949(4) 0.0408(16) Uani d . P D 0.696(4) B 1
O O4 0.7521(5) 0.2425(3) 0.4928(3) 0.0427(12) Uani d U P D 0.696(4) B 1
N N5 0.8892(3) 0.22605(19) 0.5936(3) 0.0340(11) Uani d . P . 0.696(4) B 1
C C77 0.9703(5) 0.3100(2) 0.6177(3) 0.0349(10) Uani d . P D 0.696(4) B 1
C C78 0.7487(5) 0.1706(3) 0.5669(4) 0.0349(10) Uani d . P D 0.696(4) B 1
S S1A 0.8909(4) 0.3031(2) 0.5914(3) 0.0276(17) Uani d . P D 0.144(2) C 2
S S2A 0.7824(5) 0.2245(3) 0.5388(4) 0.0320(6) Uani d . P D 0.144(2) C 2
F F1A 0.9659(15) 0.2689(10) 0.7116(13) 0.0428(16) Uani d . P D 0.144(2) C 2
F F2A 0.9972(13) 0.3429(7) 0.6991(10) 0.070(7) Uani d . P D 0.144(2) C 2
F F3A 1.051(2) 0.287(2) 0.6603(13) 0.067(16) Uani d . P D 0.144(2) C 2
F F4A 0.6858(19) 0.1980(14) 0.605(2) 0.058(8) Uani d U P D 0.144(2) C 2
F F5A 0.693(3) 0.1580(17) 0.5291(19) 0.070(12) Uani d U P D 0.144(2) C 2
F F6A 0.806(3) 0.1549(14) 0.623(2) 0.054(10) Uani d U P D 0.144(2) C 2
O O1A 0.822(3) 0.316(2) 0.613(4) 0.050(16) Uani d . P D 0.144(2) C 2
O O2A 0.918(2) 0.3374(10) 0.5528(19) 0.031(7) Uani d . P D 0.144(2) C 2
O O3A 0.8325(15) 0.1972(8) 0.5080(12) 0.0408(16) Uani d . P D 0.144(2) C 2
O O4A 0.7064(12) 0.2494(7) 0.4976(10) 0.0427(12) Uani d U P D 0.144(2) C 2
N N5A 0.8882(14) 0.2485(8) 0.5670(15) 0.038(6) Uani d . P . 0.144(2) C 2
C C77A 0.9805(14) 0.2997(6) 0.6699(11) 0.0349(10) Uani d . P D 0.144(2) C 2
C C78A 0.7430(19) 0.1816(15) 0.5824(16) 0.0349(10) Uani d . P D 0.144(2) C 2
S S1B 0.9322(5) 0.2551(3) 0.6445(3) 0.0285(18) Uani d . P D 0.155(4) D 3
S S2B 0.8037(12) 0.2191(5) 0.5232(10) 0.0320(6) Uani d . P D 0.155(4) D 3
F F1B 0.9597(11) 0.2904(8) 0.5427(8) 0.048(5) Uani d . P D 0.155(4) D 3
F F2B 0.9464(13) 0.3448(6) 0.6087(15) 0.058(6) Uani d . P D 0.155(4) D 3
F F3B 1.060(2) 0.3001(18) 0.632(2) 0.041(9) Uani d . P D 0.155(4) D 3
F F4B 0.7545(19) 0.2173(8) 0.6242(13) 0.073(7) Uani d U P D 0.155(4) D 3
F F5B 0.707(2) 0.1591(13) 0.5507(19) 0.078(11) Uani d U P D 0.155(4) D 3
F F6B 0.845(2) 0.1597(18) 0.628(2) 0.112(16) Uani d U P D 0.155(4) D 3
O O1B 0.9732(8) 0.2105(4) 0.6403(7) 0.027(4) Uani d . P D 0.155(4) D 3
O O2B 0.942(3) 0.2794(10) 0.7051(11) 0.0428(16) Uani d . P D 0.155(4) D 3
O O3B 0.845(4) 0.1771(16) 0.510(3) 0.0408(16) Uani d . P D 0.155(4) D 3
O O4B 0.738(3) 0.2503(15) 0.4784(18) 0.0427(12) Uani d U P D 0.155(4) D 3
N N5B 0.8292(13) 0.2583(6) 0.5974(9) 0.031(5) Uani d . P . 0.155(4) D 3
C C77B 0.974(2) 0.2996(9) 0.6062(11) 0.0349(10) Uani d . P D 0.155(4) D 3
C C78B 0.7757(16) 0.1839(9) 0.5891(14) 0.0349(10) Uani d . P D 0.155(4) D 3
Cl Cl1 0.17806(9) 0.32361(5) 0.33205(9) 0.0802(5) Uani d . . . 1.000000 . .
Cl Cl2 0.32553(8) 0.31629(4) 0.29398(7) 0.0607(3) Uani d . . . 1.000000 . .
C C81 0.2800(3) 0.29833(15) 0.3515(2) 0.0491(10) Uani d . . . 1.000000 . .
H H81A 0.275577 0.262418 0.351508 0.059000 Uiso calc U . R 1.000000 . .
H H81B 0.318090 0.308759 0.396718 0.059000 Uiso calc U . R 1.000000 . .
Cl Cl5 0.65768(8) 0.17185(5) 0.30529(8) 0.0703(4) Uani d . . . 1.000000 . .
Cl Cl6 0.83364(11) 0.18360(6) 0.31810(14) 0.1323(9) Uani d . . . 1.000000 . .
C C83 0.7507(3) 0.20760(15) 0.3364(2) 0.0537(11) Uani d . . . 1.000000 . .
H H83A 0.737495 0.240700 0.317314 0.064000 Uiso calc U . R 1.000000 . .
H H83B 0.768947 0.210418 0.385319 0.064000 Uiso calc U . R 1.000000 . .
Cl Cl7 1.12592(7) 0.20575(4) 0.54741(5) 0.0444(2) Uani d . . . 1.000000 . .
Cl Cl8 1.06932(9) 0.11280(4) 0.58000(6) 0.0607(3) Uani d . . . 1.000000 . .
C C84 1.0382(3) 0.16993(19) 0.5399(3) 0.0636(13) Uani d . . . 1.000000 . .
H H84A 1.003416 0.164536 0.492174 0.076000 Uiso calc U . R 1.000000 . .
H H84B 1.001617 0.187220 0.559578 0.076000 Uiso calc U . R 1.000000 . .
S S3 0.34235(6) 0.29065(4) 0.54344(5) 0.0397(2) Uani d . . . 1.000000 . .
O O5 0.37298(18) 0.32939(9) 0.51483(14) 0.0438(7) Uani d . . . 1.000000 . .
O O6 0.28159(19) 0.25779(9) 0.50101(14) 0.0467(7) Uani d . . . 1.000000 . .
O O7 0.34568(17) 0.19260(12) 0.62220(13) 0.0501(8) Uani d . . . 1.000000 . .
S S4 0.42045(10) 0.22880(6) 0.64792(8) 0.0277(5) Uani d . P . 0.530(3) E 1
F F7 0.2057(6) 0.3462(3) 0.5294(4) 0.0547(19) Uani d . P . 0.530(3) E 1
F F8 0.2441(5) 0.2995(2) 0.6149(4) 0.0585(19) Uani d . P . 0.530(3) E 1
F F9 0.3138(4) 0.36469(19) 0.6173(3) 0.0478(13) Uani d . P . 0.530(3) E 1
F F10 0.4682(5) 0.1853(3) 0.5598(4) 0.0482(17) Uani d . P . 0.530(3) E 1
F F11 0.5839(7) 0.2117(4) 0.6689(3) 0.048(2) Uani d . P . 0.530(3) E 1
F F12 0.5098(3) 0.15030(16) 0.6564(3) 0.0506(12) Uani d . P . 0.530(3) E 1
O O8 0.4609(4) 0.2356(3) 0.7170(3) 0.0364(15) Uani d . P . 0.530(3) E 1
N N6 0.4193(4) 0.2779(3) 0.6107(3) 0.0363(15) Uani d . P . 0.530(3) E 1
C C79 0.2701(9) 0.3287(4) 0.5787(7) 0.042(3) Uani d . P . 0.530(3) E 1
C C80 0.4965(4) 0.1933(3) 0.6250(4) 0.0356(16) Uani d . P . 0.530(3) E 1
S S4A 0.41758(11) 0.19934(6) 0.60167(8) 0.0245(5) Uani d . P . 0.470(3) E 2
F F7A 0.2266(9) 0.3387(4) 0.5620(6) 0.075(4) Uani d . P . 0.470(3) E 2
F F8A 0.2744(6) 0.2806(3) 0.6325(4) 0.058(2) Uani d . P . 0.470(3) E 2
F F9A 0.3544(5) 0.3431(2) 0.6391(3) 0.0657(18) Uani d . P . 0.470(3) E 2
F F10A 0.5036(4) 0.2256(2) 0.7251(3) 0.0421(15) Uani d . P . 0.470(3) E 2
F F11A 0.5713(7) 0.2141(5) 0.6412(4) 0.043(2) Uani d . P . 0.470(3) E 2
F F12A 0.5234(3) 0.15171(18) 0.7015(3) 0.0428(12) Uani d . P . 0.470(3) E 2
O O8A 0.4386(5) 0.1686(3) 0.5574(4) 0.0297(17) Uani d . P . 0.470(3) E 2
N N6A 0.4222(4) 0.2554(3) 0.5868(4) 0.0341(16) Uani d . P . 0.470(3) E 2
C C79A 0.2971(10) 0.3133(5) 0.5967(8) 0.042(3) Uani d . P . 0.470(3) E 2
C C80A 0.5138(5) 0.1972(3) 0.6784(4) 0.0316(17) Uani d . P . 0.470(3) E 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 C7 3_656 1.539(4) ?
B1 C1 . 1.546(4) ?
B1 C12 . 1.616(4) ?
N1 C12 . 1.362(4) ?
N1 C13 . 1.379(4) ?
N1 C15 . 1.459(4) ?
N2 C12 . 1.358(4) ?
N2 C14 . 1.373(4) ?
N2 C27 . 1.455(4) ?
C1 C2 . 1.400(4) ?
C1 C3 3_656 1.425(4) ?
C2 C3 . 1.399(4) ?
C2 H2 . 0.950000 ?
C3 C4 . 1.449(4) ?
C4 C5 . 1.338(4) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.449(4) ?
C5 H5 . 0.950000 ?
C6 C11 . 1.415(4) ?
C6 C7 . 1.421(4) ?
C7 C8 . 1.406(4) ?
C8 C9 . 1.380(4) ?
C8 H8 . 0.950000 ?
C9 C10 . 1.385(5) ?
C9 H9 . 0.950000 ?
C10 C11 . 1.370(5) ?
C10 H10 . 0.950000 ?
C11 H11 . 0.950000 ?
C13 C14 . 1.345(5) ?
C13 H13 . 0.950000 ?
C14 H14 . 0.950000 ?
C15 C16 . 1.395(4) ?
C15 C20 . 1.401(5) ?
C16 C17 . 1.401(4) ?
C16 C24 . 1.509(5) ?
C17 C18 . 1.377(5) ?
C17 H17 . 0.950000 ?
C18 C19 . 1.385(5) ?
C18 H18 . 0.950000 ?
C19 C20 . 1.394(4) ?
C19 H19 . 0.950000 ?
C20 C21 . 1.523(5) ?
C21 C23 . 1.535(5) ?
C21 C22 . 1.538(5) ?
C21 H21 . 1.000000 ?
C22 H22A . 0.980000 ?
C22 H22B . 0.980000 ?
C22 H22C . 0.980000 ?
C23 H23A . 0.980000 ?
C23 H23B . 0.980000 ?
C23 H23C . 0.980000 ?
C24 C26 . 1.525(5) ?
C24 C25 . 1.526(5) ?
C24 H24 . 1.000000 ?
C25 H25A . 0.980000 ?
C25 H25B . 0.980000 ?
C25 H25C . 0.980000 ?
C26 H26A . 0.980000 ?
C26 H26B . 0.980000 ?
C26 H26C . 0.980000 ?
C27 C32 . 1.400(4) ?
C27 C28 . 1.400(4) ?
C28 C29 . 1.394(4) ?
C28 C36 . 1.523(4) ?
C29 C30 . 1.370(5) ?
C29 H29 . 0.950000 ?
C30 C31 . 1.385(5) ?
C30 H30 . 0.950000 ?
C31 C32 . 1.389(5) ?
C31 H31 . 0.950000 ?
C32 C33 . 1.524(4) ?
C33 C35 . 1.522(5) ?
C33 C34 . 1.532(5) ?
C33 H33 . 1.000000 ?
C34 H34A . 0.980000 ?
C34 H34B . 0.980000 ?
C34 H34C . 0.980000 ?
C35 H35A . 0.980000 ?
C35 H35B . 0.980000 ?
C35 H35C . 0.980000 ?
C36 C38 . 1.522(5) ?
C36 C37 . 1.536(4) ?
C36 H36 . 1.000000 ?
C37 H37A . 0.980000 ?
C37 H37B . 0.980000 ?
C37 H37C . 0.980000 ?
C38 H38A . 0.980000 ?
C38 H38B . 0.980000 ?
C38 H38C . 0.980000 ?
B2 C39 . 1.534(4) ?
B2 C49 3_766 1.555(4) ?
B2 C50 . 1.620(4) ?
N3 C50 . 1.354(4) ?
N3 C51 . 1.369(4) ?
N3 C53 . 1.452(4) ?
N4 C50 . 1.360(4) ?
N4 C52 . 1.382(4) ?
N4 C65 . 1.460(4) ?
C39 C40 . 1.411(4) ?
C39 C44 . 1.418(4) ?
C40 C41 . 1.378(4) ?
C40 H40 . 0.950000 ?
C41 C42 . 1.386(5) ?
C41 H41 . 0.950000 ?
C42 C43 . 1.369(5) ?
C42 H42 . 0.950000 ?
C43 C44 . 1.409(4) ?
C43 H43 . 0.950000 ?
C44 C45 . 1.451(4) ?
C45 C46 . 1.347(4) ?
C45 H45 . 0.950000 ?
C46 C47 . 1.444(4) ?
C46 H46 . 0.950000 ?
C47 C48 . 1.403(4) ?
C47 C49 3_766 1.422(4) ?
C48 C49 . 1.400(4) ?
C48 H48 . 0.950000 ?
C51 C52 . 1.339(4) ?
C51 H51 . 0.950000 ?
C52 H52 . 0.950000 ?
C53 C54 . 1.399(4) ?
C53 C58 . 1.401(4) ?
C54 C55 . 1.390(4) ?
C54 C62 . 1.524(4) ?
C55 C56 . 1.380(5) ?
C55 H55 . 0.950000 ?
C56 C57 . 1.376(5) ?
C56 H56 . 0.950000 ?
C57 C58 . 1.388(5) ?
C57 H57 . 0.950000 ?
C58 C59 . 1.525(4) ?
C59 C61 . 1.521(5) ?
C59 C60 . 1.539(4) ?
C59 H59 . 1.000000 ?
C60 H60A . 0.980000 ?
C60 H60B . 0.980000 ?
C60 H60C . 0.980000 ?
C61 H61A . 0.980000 ?
C61 H61B . 0.980000 ?
C61 H61C . 0.980000 ?
C62 C63 . 1.528(5) ?
C62 C64 . 1.531(4) ?
C62 H62 . 1.000000 ?
C63 H63A . 0.980000 ?
C63 H63B . 0.980000 ?
C63 H63C . 0.980000 ?
C64 H64A . 0.980000 ?
C64 H64B . 0.980000 ?
C64 H64C . 0.980000 ?
C65 C66 . 1.397(4) ?
C65 C70 . 1.403(4) ?
C66 C67 . 1.399(4) ?
C66 C74 . 1.515(4) ?
C67 C68 . 1.380(5) ?
C67 H67 . 0.950000 ?
C68 C69 . 1.379(5) ?
C68 H68 . 0.950000 ?
C69 C70 . 1.393(4) ?
C69 H69 . 0.950000 ?
C70 C71 . 1.528(4) ?
C71 C72 . 1.526(5) ?
C71 C73 . 1.529(5) ?
C71 H71 . 1.000000 ?
C72 H72A . 0.980000 ?
C72 H72B . 0.980000 ?
C72 H72C . 0.980000 ?
C73 H73A . 0.980000 ?
C73 H73B . 0.980000 ?
C73 H73C . 0.980000 ?
C74 C76 . 1.523(5) ?
C74 C75 . 1.536(5) ?
C74 H74 . 1.000000 ?
C75 H75A . 0.980000 ?
C75 H75B . 0.980000 ?
C75 H75C . 0.980000 ?
C76 H76A . 0.980000 ?
C76 H76B . 0.980000 ?
C76 H76C . 0.980000 ?
Cl3 C82 . 1.714(6) ?
Cl4 C82 . 1.734(6) ?
C82 H82A . 0.990000 ?
C82 H82B . 0.990000 ?
Cl3A C82A . 1.683(15) ?
Cl4A C82A . 1.671(16) ?
C82A H82C . 0.990000 ?
C82A H82D . 0.990000 ?
S1 O2 . 1.433(6) ?
S1 O1 . 1.445(8) ?
S1 N5 . 1.585(5) ?
S1 C77 . 1.834(8) ?
S2 O4 . 1.419(4) ?
S2 O3 . 1.442(5) ?
S2 N5 . 1.545(6) ?
S2 C78 . 1.851(9) ?
F1 C77 . 1.327(7) ?
F2 C77 . 1.330(6) ?
F3 C77 . 1.334(8) ?
F4 C78 . 1.314(8) ?
F5 C78 . 1.319(8) ?
F6 C78 . 1.324(7) ?
S1A O1A . 1.438(16) ?
S1A O2A . 1.440(15) ?
S1A N5A . 1.59(2) ?
S1A C77A . 1.80(2) ?
S2A O4A . 1.427(13) ?
S2A O3A . 1.462(14) ?
S2A N5A . 1.77(2) ?
S2A C78A . 1.79(4) ?
F1A C77A . 1.326(14) ?
F2A C77A . 1.326(14) ?
F3A C77A . 1.327(14) ?
F4A C78A . 1.312(15) ?
F5A C78A . 1.318(15) ?
F6A C78A . 1.319(15) ?
S1B O1B . 1.425(11) ?
S1B O2B . 1.428(15) ?
S1B N5B . 1.64(2) ?
S1B C77B . 1.77(3) ?
S2B O3B . 1.433(15) ?
S2B O4B . 1.447(14) ?
S2B N5B . 1.85(3) ?
S2B C78B . 1.92(3) ?
F1B C77B . 1.330(15) ?
F2B C77B . 1.334(14) ?
F3B C77B . 1.329(15) ?
F4B C78B . 1.324(14) ?
F5B C78B . 1.327(14) ?
F6B C78B . 1.322(15) ?
Cl1 C81 . 1.741(5) ?
Cl2 C81 . 1.761(4) ?
C81 H81A . 0.990000 ?
C81 H81B . 0.990000 ?
Cl5 C83 . 1.748(5) ?
Cl6 C83 . 1.714(4) ?
C83 H83A . 0.990000 ?
C83 H83B . 0.990000 ?
Cl7 C84 . 1.724(5) ?
Cl8 C84 . 1.776(5) ?
C84 H84A . 0.990000 ?
C84 H84B . 0.990000 ?
S3 O6 . 1.412(3) ?
S3 O5 . 1.422(3) ?
S3 N6 . 1.579(7) ?
S3 N6A . 1.633(7) ?
S3 C79A . 1.719(16) ?
S3 C79 . 1.961(13) ?
O7 S4A . 1.445(3) ?
O7 S4 . 1.531(3) ?
S4 O8 . 1.405(7) ?
S4 N6 . 1.569(7) ?
S4 C80 . 1.816(7) ?
F7 C79 . 1.291(16) ?
F8 C79 . 1.308(16) ?
F9 C79 . 1.323(14) ?
F10 C80 . 1.330(10) ?
F11 C80 . 1.501(12) ?
F12 C80 . 1.341(8) ?
S4A O8A . 1.420(9) ?
S4A N6A . 1.582(7) ?
S4A C80A . 1.830(8) ?
F7A C79A . 1.334(14) ?
F8A C79A . 1.333(19) ?
F9A C79A . 1.331(18) ?
F10A C80A . 1.339(10) ?
F11A C80A . 1.541(13) ?
F12A C80A . 1.335(9) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 B1 C1 3_656 . 126.1(3) ?
C7 B1 C12 3_656 . 121.1(3) ?
C1 B1 C12 . . 112.8(2) ?
C12 N1 C13 . . 109.8(2) ?
C12 N1 C15 . . 127.7(2) ?
C13 N1 C15 . . 121.2(3) ?
C12 N2 C14 . . 110.5(2) ?
C12 N2 C27 . . 123.8(2) ?
C14 N2 C27 . . 125.0(2) ?
C2 C1 C3 . 3_656 116.2(3) ?
C2 C1 B1 . . 118.0(3) ?
C3 C1 B1 3_656 . 125.7(3) ?
C3 C2 C1 . . 125.1(3) ?
C3 C2 H2 . . 117.400000 ?
C1 C2 H2 . . 117.400000 ?
C2 C3 C1 . 3_656 118.7(3) ?
C2 C3 C4 . . 115.4(3) ?
C1 C3 C4 3_656 . 125.9(3) ?
C5 C4 C3 . . 130.9(3) ?
C5 C4 H4 . . 114.500000 ?
C3 C4 H4 . . 114.500000 ?
C4 C5 C6 . . 132.0(3) ?
C4 C5 H5 . . 114.000000 ?
C6 C5 H5 . . 114.000000 ?
C11 C6 C7 . . 118.7(3) ?
C11 C6 C5 . . 114.9(3) ?
C7 C6 C5 . . 126.3(3) ?
C8 C7 C6 . . 117.0(3) ?
C8 C7 B1 . 3_656 117.9(3) ?
C6 C7 B1 . 3_656 125.1(3) ?
C9 C8 C7 . . 123.3(3) ?
C9 C8 H8 . . 118.300000 ?
C7 C8 H8 . . 118.300000 ?
C8 C9 C10 . . 119.0(3) ?
C8 C9 H9 . . 120.500000 ?
C10 C9 H9 . . 120.500000 ?
C11 C10 C9 . . 120.0(3) ?
C11 C10 H10 . . 120.000000 ?
C9 C10 H10 . . 120.000000 ?
C10 C11 C6 . . 121.9(3) ?
C10 C11 H11 . . 119.000000 ?
C6 C11 H11 . . 119.000000 ?
N2 C12 N1 . . 105.2(2) ?
N2 C12 B1 . . 119.0(2) ?
N1 C12 B1 . . 135.1(3) ?
C14 C13 N1 . . 107.5(3) ?
C14 C13 H13 . . 126.300000 ?
N1 C13 H13 . . 126.300000 ?
C13 C14 N2 . . 107.0(3) ?
C13 C14 H14 . . 126.500000 ?
N2 C14 H14 . . 126.500000 ?
C16 C15 C20 . . 123.6(3) ?
C16 C15 N1 . . 120.4(3) ?
C20 C15 N1 . . 115.9(3) ?
C15 C16 C17 . . 116.6(3) ?
C15 C16 C24 . . 124.2(3) ?
C17 C16 C24 . . 119.2(3) ?
C18 C17 C16 . . 121.2(3) ?
C18 C17 H17 . . 119.400000 ?
C16 C17 H17 . . 119.400000 ?
C17 C18 C19 . . 120.6(3) ?
C17 C18 H18 . . 119.700000 ?
C19 C18 H18 . . 119.700000 ?
C18 C19 C20 . . 120.8(3) ?
C18 C19 H19 . . 119.600000 ?
C20 C19 H19 . . 119.600000 ?
C19 C20 C15 . . 117.1(3) ?
C19 C20 C21 . . 119.3(3) ?
C15 C20 C21 . . 123.7(3) ?
C20 C21 C23 . . 110.1(3) ?
C20 C21 C22 . . 112.6(3) ?
C23 C21 C22 . . 110.0(3) ?
C20 C21 H21 . . 108.000000 ?
C23 C21 H21 . . 108.000000 ?
C22 C21 H21 . . 108.000000 ?
C21 C22 H22A . . 109.500000 ?
C21 C22 H22B . . 109.500000 ?
H22A C22 H22B . . 109.500000 ?
C21 C22 H22C . . 109.500000 ?
H22A C22 H22C . . 109.500000 ?
H22B C22 H22C . . 109.500000 ?
C21 C23 H23A . . 109.500000 ?
C21 C23 H23B . . 109.500000 ?
H23A C23 H23B . . 109.500000 ?
C21 C23 H23C . . 109.500000 ?
H23A C23 H23C . . 109.500000 ?
H23B C23 H23C . . 109.500000 ?
C16 C24 C26 . . 110.4(3) ?
C16 C24 C25 . . 111.7(3) ?
C26 C24 C25 . . 111.0(3) ?
C16 C24 H24 . . 107.900000 ?
C26 C24 H24 . . 107.900000 ?
C25 C24 H24 . . 107.900000 ?
C24 C25 H25A . . 109.500000 ?
C24 C25 H25B . . 109.500000 ?
H25A C25 H25B . . 109.500000 ?
C24 C25 H25C . . 109.500000 ?
H25A C25 H25C . . 109.500000 ?
H25B C25 H25C . . 109.500000 ?
C24 C26 H26A . . 109.500000 ?
C24 C26 H26B . . 109.500000 ?
H26A C26 H26B . . 109.500000 ?
C24 C26 H26C . . 109.500000 ?
H26A C26 H26C . . 109.500000 ?
H26B C26 H26C . . 109.500000 ?
C32 C27 C28 . . 123.7(3) ?
C32 C27 N2 . . 117.5(3) ?
C28 C27 N2 . . 118.8(3) ?
C29 C28 C27 . . 116.3(3) ?
C29 C28 C36 . . 119.9(3) ?
C27 C28 C36 . . 123.8(3) ?
C30 C29 C28 . . 121.8(3) ?
C30 C29 H29 . . 119.100000 ?
C28 C29 H29 . . 119.100000 ?
C29 C30 C31 . . 120.3(3) ?
C29 C30 H30 . . 119.900000 ?
C31 C30 H30 . . 119.900000 ?
C30 C31 C32 . . 121.1(3) ?
C30 C31 H31 . . 119.400000 ?
C32 C31 H31 . . 119.400000 ?
C31 C32 C27 . . 116.7(3) ?
C31 C32 C33 . . 119.8(3) ?
C27 C32 C33 . . 123.2(3) ?
C35 C33 C32 . . 113.7(3) ?
C35 C33 C34 . . 110.9(3) ?
C32 C33 C34 . . 109.3(3) ?
C35 C33 H33 . . 107.600000 ?
C32 C33 H33 . . 107.600000 ?
C34 C33 H33 . . 107.600000 ?
C33 C34 H34A . . 109.500000 ?
C33 C34 H34B . . 109.500000 ?
H34A C34 H34B . . 109.500000 ?
C33 C34 H34C . . 109.500000 ?
H34A C34 H34C . . 109.500000 ?
H34B C34 H34C . . 109.500000 ?
C33 C35 H35A . . 109.500000 ?
C33 C35 H35B . . 109.500000 ?
H35A C35 H35B . . 109.500000 ?
C33 C35 H35C . . 109.500000 ?
H35A C35 H35C . . 109.500000 ?
H35B C35 H35C . . 109.500000 ?
C38 C36 C28 . . 111.9(3) ?
C38 C36 C37 . . 109.7(3) ?
C28 C36 C37 . . 110.2(3) ?
C38 C36 H36 . . 108.300000 ?
C28 C36 H36 . . 108.300000 ?
C37 C36 H36 . . 108.300000 ?
C36 C37 H37A . . 109.500000 ?
C36 C37 H37B . . 109.500000 ?
H37A C37 H37B . . 109.500000 ?
C36 C37 H37C . . 109.500000 ?
H37A C37 H37C . . 109.500000 ?
H37B C37 H37C . . 109.500000 ?
C36 C38 H38A . . 109.500000 ?
C36 C38 H38B . . 109.500000 ?
H38A C38 H38B . . 109.500000 ?
C36 C38 H38C . . 109.500000 ?
H38A C38 H38C . . 109.500000 ?
H38B C38 H38C . . 109.500000 ?
C39 B2 C49 . 3_766 126.0(3) ?
C39 B2 C50 . . 121.1(3) ?
C49 B2 C50 3_766 . 112.8(2) ?
C50 N3 C51 . . 110.2(2) ?
C50 N3 C53 . . 123.6(2) ?
C51 N3 C53 . . 125.5(2) ?
C50 N4 C52 . . 109.3(2) ?
C50 N4 C65 . . 127.7(2) ?
C52 N4 C65 . . 122.0(2) ?
C40 C39 C44 . . 116.7(3) ?
C40 C39 B2 . . 117.6(3) ?
C44 C39 B2 . . 125.7(3) ?
C41 C40 C39 . . 123.1(3) ?
C41 C40 H40 . . 118.400000 ?
C39 C40 H40 . . 118.400000 ?
C40 C41 C42 . . 119.3(3) ?
C40 C41 H41 . . 120.400000 ?
C42 C41 H41 . . 120.400000 ?
C43 C42 C41 . . 119.7(3) ?
C43 C42 H42 . . 120.100000 ?
C41 C42 H42 . . 120.100000 ?
C42 C43 C44 . . 122.0(3) ?
C42 C43 H43 . . 119.000000 ?
C44 C43 H43 . . 119.000000 ?
C43 C44 C39 . . 119.2(3) ?
C43 C44 C45 . . 114.9(3) ?
C39 C44 C45 . . 125.8(3) ?
C46 C45 C44 . . 132.3(3) ?
C46 C45 H45 . . 113.900000 ?
C44 C45 H45 . . 113.900000 ?
C45 C46 C47 . . 130.8(3) ?
C45 C46 H46 . . 114.600000 ?
C47 C46 H46 . . 114.600000 ?
C48 C47 C49 . 3_766 118.4(3) ?
C48 C47 C46 . . 115.5(3) ?
C49 C47 C46 3_766 . 126.0(3) ?
C49 C48 C47 . . 125.2(3) ?
C49 C48 H48 . . 117.400000 ?
C47 C48 H48 . . 117.400000 ?
C48 C49 C47 . 3_766 116.4(3) ?
C48 C49 B2 . 3_766 117.7(3) ?
C47 C49 B2 3_766 3_766 125.7(3) ?
N3 C50 N4 . . 105.7(2) ?
N3 C50 B2 . . 118.6(2) ?
N4 C50 B2 . . 135.3(2) ?
C52 C51 N3 . . 107.3(3) ?
C52 C51 H51 . . 126.300000 ?
N3 C51 H51 . . 126.300000 ?
C51 C52 N4 . . 107.5(3) ?
C51 C52 H52 . . 126.200000 ?
N4 C52 H52 . . 126.200000 ?
C54 C53 C58 . . 123.2(3) ?
C54 C53 N3 . . 119.2(3) ?
C58 C53 N3 . . 117.6(3) ?
C55 C54 C53 . . 116.7(3) ?
C55 C54 C62 . . 119.8(3) ?
C53 C54 C62 . . 123.5(3) ?
C56 C55 C54 . . 121.5(3) ?
C56 C55 H55 . . 119.300000 ?
C54 C55 H55 . . 119.300000 ?
C57 C56 C55 . . 120.2(3) ?
C57 C56 H56 . . 119.900000 ?
C55 C56 H56 . . 119.900000 ?
C56 C57 C58 . . 121.4(3) ?
C56 C57 H57 . . 119.300000 ?
C58 C57 H57 . . 119.300000 ?
C57 C58 C53 . . 116.9(3) ?
C57 C58 C59 . . 120.0(3) ?
C53 C58 C59 . . 122.7(3) ?
C61 C59 C58 . . 113.9(3) ?
C61 C59 C60 . . 110.7(3) ?
C58 C59 C60 . . 109.2(3) ?
C61 C59 H59 . . 107.600000 ?
C58 C59 H59 . . 107.600000 ?
C60 C59 H59 . . 107.600000 ?
C59 C60 H60A . . 109.500000 ?
C59 C60 H60B . . 109.500000 ?
H60A C60 H60B . . 109.500000 ?
C59 C60 H60C . . 109.500000 ?
H60A C60 H60C . . 109.500000 ?
H60B C60 H60C . . 109.500000 ?
C59 C61 H61A . . 109.500000 ?
C59 C61 H61B . . 109.500000 ?
H61A C61 H61B . . 109.500000 ?
C59 C61 H61C . . 109.500000 ?
H61A C61 H61C . . 109.500000 ?
H61B C61 H61C . . 109.500000 ?
C54 C62 C63 . . 112.3(3) ?
C54 C62 C64 . . 110.3(3) ?
C63 C62 C64 . . 109.7(3) ?
C54 C62 H62 . . 108.100000 ?
C63 C62 H62 . . 108.100000 ?
C64 C62 H62 . . 108.100000 ?
C62 C63 H63A . . 109.500000 ?
C62 C63 H63B . . 109.500000 ?
H63A C63 H63B . . 109.500000 ?
C62 C63 H63C . . 109.500000 ?
H63A C63 H63C . . 109.500000 ?
H63B C63 H63C . . 109.500000 ?
C62 C64 H64A . . 109.500000 ?
C62 C64 H64B . . 109.500000 ?
H64A C64 H64B . . 109.500000 ?
C62 C64 H64C . . 109.500000 ?
H64A C64 H64C . . 109.500000 ?
H64B C64 H64C . . 109.500000 ?
C66 C65 C70 . . 123.1(3) ?
C66 C65 N4 . . 120.2(3) ?
C70 C65 N4 . . 116.7(3) ?
C65 C66 C67 . . 117.0(3) ?
C65 C66 C74 . . 124.1(3) ?
C67 C66 C74 . . 118.9(3) ?
C68 C67 C66 . . 121.1(3) ?
C68 C67 H67 . . 119.500000 ?
C66 C67 H67 . . 119.500000 ?
C69 C68 C67 . . 120.3(3) ?
C69 C68 H68 . . 119.900000 ?
C67 C68 H68 . . 119.900000 ?
C68 C69 C70 . . 121.4(3) ?
C68 C69 H69 . . 119.300000 ?
C70 C69 H69 . . 119.300000 ?
C69 C70 C65 . . 116.9(3) ?
C69 C70 C71 . . 119.1(3) ?
C65 C70 C71 . . 124.0(3) ?
C72 C71 C70 . . 113.4(3) ?
C72 C71 C73 . . 110.0(3) ?
C70 C71 C73 . . 108.7(3) ?
C72 C71 H71 . . 108.200000 ?
C70 C71 H71 . . 108.200000 ?
C73 C71 H71 . . 108.200000 ?
C71 C72 H72A . . 109.500000 ?
C71 C72 H72B . . 109.500000 ?
H72A C72 H72B . . 109.500000 ?
C71 C72 H72C . . 109.500000 ?
H72A C72 H72C . . 109.500000 ?
H72B C72 H72C . . 109.500000 ?
C71 C73 H73A . . 109.500000 ?
C71 C73 H73B . . 109.500000 ?
H73A C73 H73B . . 109.500000 ?
C71 C73 H73C . . 109.500000 ?
H73A C73 H73C . . 109.500000 ?
H73B C73 H73C . . 109.500000 ?
C66 C74 C76 . . 111.6(3) ?
C66 C74 C75 . . 110.6(3) ?
C76 C74 C75 . . 111.0(3) ?
C66 C74 H74 . . 107.800000 ?
C76 C74 H74 . . 107.800000 ?
C75 C74 H74 . . 107.800000 ?
C74 C75 H75A . . 109.500000 ?
C74 C75 H75B . . 109.500000 ?
H75A C75 H75B . . 109.500000 ?
C74 C75 H75C . . 109.500000 ?
H75A C75 H75C . . 109.500000 ?
H75B C75 H75C . . 109.500000 ?
C74 C76 H76A . . 109.500000 ?
C74 C76 H76B . . 109.500000 ?
H76A C76 H76B . . 109.500000 ?
C74 C76 H76C . . 109.500000 ?
H76A C76 H76C . . 109.500000 ?
H76B C76 H76C . . 109.500000 ?
Cl3 C82 Cl4 . . 111.3(3) ?
Cl3 C82 H82A . . 109.400000 ?
Cl4 C82 H82A . . 109.400000 ?
Cl3 C82 H82B . . 109.400000 ?
Cl4 C82 H82B . . 109.400000 ?
H82A C82 H82B . . 108.000000 ?
Cl4A C82A Cl3A . . 118.8(16) ?
Cl4A C82A H82C . . 107.600000 ?
Cl3A C82A H82C . . 107.600000 ?
Cl4A C82A H82D . . 107.600000 ?
Cl3A C82A H82D . . 107.600000 ?
H82C C82A H82D . . 107.100000 ?
O2 S1 O1 . . 119.5(5) ?
O2 S1 N5 . . 110.0(4) ?
O1 S1 N5 . . 115.6(5) ?
O2 S1 C77 . . 104.2(3) ?
O1 S1 C77 . . 104.5(5) ?
N5 S1 C77 . . 100.3(3) ?
O4 S2 O3 . . 115.6(6) ?
O4 S2 N5 . . 118.2(5) ?
O3 S2 N5 . . 110.0(5) ?
O4 S2 C78 . . 102.4(4) ?
O3 S2 C78 . . 105.0(6) ?
N5 S2 C78 . . 103.7(3) ?
S2 N5 S1 . . 126.3(3) ?
F1 C77 F2 . . 108.6(6) ?
F1 C77 F3 . . 108.7(8) ?
F2 C77 F3 . . 108.0(7) ?
F1 C77 S1 . . 110.8(5) ?
F2 C77 S1 . . 109.5(4) ?
F3 C77 S1 . . 111.1(6) ?
F4 C78 F5 . . 110.8(8) ?
F4 C78 F6 . . 108.0(7) ?
F5 C78 F6 . . 107.6(8) ?
F4 C78 S2 . . 110.6(6) ?
F5 C78 S2 . . 110.6(6) ?
F6 C78 S2 . . 109.2(6) ?
O1A S1A O2A . . 120.(3) ?
O1A S1A N5A . . 114.(3) ?
O2A S1A N5A . . 113.7(18) ?
O1A S1A C77A . . 101.(3) ?
O2A S1A C77A . . 104.7(18) ?
N5A S1A C77A . . 100.1(12) ?
O4A S2A O3A . . 119.3(15) ?
O4A S2A N5A . . 125.3(13) ?
O3A S2A N5A . . 71.2(13) ?
O4A S2A C78A . . 103.3(13) ?
O3A S2A C78A . . 107.1(15) ?
N5A S2A C78A . . 125.8(14) ?
S1A N5A S2A . . 111.5(12) ?
F2A C77A F1A . . 108.(2) ?
F2A C77A F3A . . 106.(3) ?
F1A C77A F3A . . 110.(3) ?
F2A C77A S1A . . 110.9(15) ?
F1A C77A S1A . . 112.1(17) ?
F3A C77A S1A . . 109.9(17) ?
F4A C78A F5A . . 101.(4) ?
F4A C78A F6A . . 117.(4) ?
F5A C78A F6A . . 114.(4) ?
F4A C78A S2A . . 116.(3) ?
F5A C78A S2A . . 96.(3) ?
F6A C78A S2A . . 111.(3) ?
O1B S1B O2B . . 124.9(16) ?
O1B S1B N5B . . 115.1(9) ?
O2B S1B N5B . . 106.0(18) ?
O1B S1B C77B . . 106.3(9) ?
O2B S1B C77B . . 100.5(15) ?
N5B S1B C77B . . 100.2(11) ?
O3B S2B O4B . . 131.(3) ?
O3B S2B N5B . . 132.(3) ?
O4B S2B N5B . . 96.(2) ?
O3B S2B C78B . . 91.(3) ?
O4B S2B C78B . . 117.(2) ?
N5B S2B C78B . . 71.8(11) ?
S1B N5B S2B . . 110.8(12) ?
F3B C77B F1B . . 100.(3) ?
F3B C77B F2B . . 108.(3) ?
F1B C77B F2B . . 107.(2) ?
F3B C77B S1B . . 111.(2) ?
F1B C77B S1B . . 114.(2) ?
F2B C77B S1B . . 115.0(19) ?
F6B C78B F4B . . 110.(4) ?
F6B C78B F5B . . 119.(3) ?
F4B C78B F5B . . 111.(3) ?
F6B C78B S2B . . 109.(3) ?
F4B C78B S2B . . 105.9(19) ?
F5B C78B S2B . . 101.(2) ?
Cl1 C81 Cl2 . . 111.3(2) ?
Cl1 C81 H81A . . 109.400000 ?
Cl2 C81 H81A . . 109.400000 ?
Cl1 C81 H81B . . 109.400000 ?
Cl2 C81 H81B . . 109.400000 ?
H81A C81 H81B . . 108.000000 ?
Cl6 C83 Cl5 . . 112.1(2) ?
Cl6 C83 H83A . . 109.200000 ?
Cl5 C83 H83A . . 109.200000 ?
Cl6 C83 H83B . . 109.200000 ?
Cl5 C83 H83B . . 109.200000 ?
H83A C83 H83B . . 107.900000 ?
Cl7 C84 Cl8 . . 112.1(3) ?
Cl7 C84 H84A . . 109.200000 ?
Cl8 C84 H84A . . 109.200000 ?
Cl7 C84 H84B . . 109.200000 ?
Cl8 C84 H84B . . 109.200000 ?
H84A C84 H84B . . 107.900000 ?
O6 S3 O5 . . 118.96(17) ?
O6 S3 N6 . . 126.6(3) ?
O5 S3 N6 . . 105.5(3) ?
O6 S3 N6A . . 103.2(3) ?
O5 S3 N6A . . 110.1(3) ?
O6 S3 C79A . . 106.2(6) ?
O5 S3 C79A . . 110.2(5) ?
N6A S3 C79A . . 107.5(5) ?
O6 S3 C79 . . 101.4(4) ?
O5 S3 C79 . . 98.5(4) ?
N6 S3 C79 . . 99.6(5) ?
O8 S4 O7 . . 118.3(3) ?
O8 S4 N6 . . 110.1(4) ?
O7 S4 N6 . . 121.4(3) ?
O8 S4 C80 . . 104.9(4) ?
O7 S4 C80 . . 96.5(3) ?
N6 S4 C80 . . 101.2(3) ?
S4 N6 S3 . . 121.0(4) ?
F7 C79 F8 . . 111.2(12) ?
F7 C79 F9 . . 109.7(10) ?
F8 C79 F9 . . 108.0(11) ?
F7 C79 S3 . . 108.7(9) ?
F8 C79 S3 . . 107.5(8) ?
F9 C79 S3 . . 111.7(9) ?
F10 C80 F12 . . 108.6(6) ?
F10 C80 F11 . . 127.0(7) ?
F12 C80 F11 . . 92.2(6) ?
F10 C80 S4 . . 112.0(5) ?
F12 C80 S4 . . 109.5(5) ?
F11 C80 S4 . . 105.2(6) ?
O8A S4A O7 . . 125.5(3) ?
O8A S4A N6A . . 113.4(4) ?
O7 S4A N6A . . 107.4(3) ?
O8A S4A C80A . . 103.8(4) ?
O7 S4A C80A . . 105.4(3) ?
N6A S4A C80A . . 97.0(4) ?
S4A N6A S3 . . 127.1(5) ?
F9A C79A F8A . . 107.4(12) ?
F9A C79A F7A . . 108.8(12) ?
F8A C79A F7A . . 107.2(15) ?
F9A C79A S3 . . 107.6(11) ?
F8A C79A S3 . . 116.3(9) ?
F7A C79A S3 . . 109.4(13) ?
F12A C80A F10A . . 107.0(7) ?
F12A C80A F11A . . 117.9(7) ?
F10A C80A F11A . . 120.3(7) ?
F12A C80A S4A . . 108.1(5) ?
F10A C80A S4A . . 110.5(6) ?
F11A C80A S4A . . 91.4(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 B1 C1 C2 3_656 . . . 150.3(3) ?
C12 B1 C1 C2 . . . . -27.8(4) ?
C7 B1 C1 C3 3_656 . . 3_656 -24.7(5) ?
C12 B1 C1 C3 . . . 3_656 157.2(3) ?
C3 C1 C2 C3 3_656 . . . -0.6(5) ?
B1 C1 C2 C3 . . . . -176.0(3) ?
C1 C2 C3 C1 . . . 3_656 0.6(5) ?
C1 C2 C3 C4 . . . . -178.2(3) ?
C2 C3 C4 C5 . . . . 157.9(3) ?
C1 C3 C4 C5 3_656 . . . -20.8(5) ?
C3 C4 C5 C6 . . . . 2.5(6) ?
C4 C5 C6 C11 . . . . -163.9(3) ?
C4 C5 C6 C7 . . . . 19.2(6) ?
C11 C6 C7 C8 . . . . -1.8(4) ?
C5 C6 C7 C8 . . . . 174.9(3) ?
C11 C6 C7 B1 . . . 3_656 177.3(3) ?
C5 C6 C7 B1 . . . 3_656 -6.0(5) ?
C6 C7 C8 C9 . . . . 3.3(4) ?
B1 C7 C8 C9 3_656 . . . -175.9(3) ?
C7 C8 C9 C10 . . . . -1.8(5) ?
C8 C9 C10 C11 . . . . -1.4(5) ?
C9 C10 C11 C6 . . . . 2.8(5) ?
C7 C6 C11 C10 . . . . -1.1(5) ?
C5 C6 C11 C10 . . . . -178.2(3) ?
C14 N2 C12 N1 . . . . -1.2(3) ?
C27 N2 C12 N1 . . . . 170.1(3) ?
C14 N2 C12 B1 . . . . 170.6(3) ?
C27 N2 C12 B1 . . . . -18.1(4) ?
C13 N1 C12 N2 . . . . 2.1(3) ?
C15 N1 C12 N2 . . . . -164.6(3) ?
C13 N1 C12 B1 . . . . -167.7(3) ?
C15 N1 C12 B1 . . . . 25.6(5) ?
C7 B1 C12 N2 3_656 . . . 119.1(3) ?
C1 B1 C12 N2 . . . . -62.7(3) ?
C7 B1 C12 N1 3_656 . . . -72.2(4) ?
C1 B1 C12 N1 . . . . 106.1(4) ?
C12 N1 C13 C14 . . . . -2.2(4) ?
C15 N1 C13 C14 . . . . 165.4(3) ?
N1 C13 C14 N2 . . . . 1.4(4) ?
C12 N2 C14 C13 . . . . -0.2(4) ?
C27 N2 C14 C13 . . . . -171.3(3) ?
C12 N1 C15 C16 . . . . -84.5(4) ?
C13 N1 C15 C16 . . . . 110.3(4) ?
C12 N1 C15 C20 . . . . 98.2(4) ?
C13 N1 C15 C20 . . . . -67.1(4) ?
C20 C15 C16 C17 . . . . -4.5(5) ?
N1 C15 C16 C17 . . . . 178.4(3) ?
C20 C15 C16 C24 . . . . 173.7(3) ?
N1 C15 C16 C24 . . . . -3.5(5) ?
C15 C16 C17 C18 . . . . 3.0(5) ?
C24 C16 C17 C18 . . . . -175.3(3) ?
C16 C17 C18 C19 . . . . -0.1(6) ?
C17 C18 C19 C20 . . . . -1.6(6) ?
C18 C19 C20 C15 . . . . 0.2(5) ?
C18 C19 C20 C21 . . . . 179.4(3) ?
C16 C15 C20 C19 . . . . 2.9(5) ?
N1 C15 C20 C19 . . . . -179.8(3) ?
C16 C15 C20 C21 . . . . -176.2(3) ?
N1 C15 C20 C21 . . . . 1.1(4) ?
C19 C20 C21 C23 . . . . -76.3(4) ?
C15 C20 C21 C23 . . . . 102.8(4) ?
C19 C20 C21 C22 . . . . 46.7(4) ?
C15 C20 C21 C22 . . . . -134.2(3) ?
C15 C16 C24 C26 . . . . -118.3(4) ?
C17 C16 C24 C26 . . . . 59.8(4) ?
C15 C16 C24 C25 . . . . 117.7(3) ?
C17 C16 C24 C25 . . . . -64.2(4) ?
C12 N2 C27 C32 . . . . -62.9(4) ?
C14 N2 C27 C32 . . . . 107.1(4) ?
C12 N2 C27 C28 . . . . 119.9(3) ?
C14 N2 C27 C28 . . . . -70.1(4) ?
C32 C27 C28 C29 . . . . 3.6(4) ?
N2 C27 C28 C29 . . . . -179.4(3) ?
C32 C27 C28 C36 . . . . -174.0(3) ?
N2 C27 C28 C36 . . . . 3.0(4) ?
C27 C28 C29 C30 . . . . -0.3(5) ?
C36 C28 C29 C30 . . . . 177.4(3) ?
C28 C29 C30 C31 . . . . -2.3(6) ?
C29 C30 C31 C32 . . . . 1.8(6) ?
C30 C31 C32 C27 . . . . 1.3(5) ?
C30 C31 C32 C33 . . . . -172.3(3) ?
C28 C27 C32 C31 . . . . -4.1(5) ?
N2 C27 C32 C31 . . . . 178.9(3) ?
C28 C27 C32 C33 . . . . 169.3(3) ?
N2 C27 C32 C33 . . . . -7.8(4) ?
C31 C32 C33 C35 . . . . -39.4(4) ?
C27 C32 C33 C35 . . . . 147.4(3) ?
C31 C32 C33 C34 . . . . 85.1(4) ?
C27 C32 C33 C34 . . . . -88.1(4) ?
C29 C28 C36 C38 . . . . 45.9(4) ?
C27 C28 C36 C38 . . . . -136.6(3) ?
C29 C28 C36 C37 . . . . -76.4(4) ?
C27 C28 C36 C37 . . . . 101.1(3) ?
C49 B2 C39 C40 3_766 . . . 157.0(3) ?
C50 B2 C39 C40 . . . . -22.5(4) ?
C49 B2 C39 C44 3_766 . . . -22.5(5) ?
C50 B2 C39 C44 . . . . 158.1(3) ?
C44 C39 C40 C41 . . . . 2.7(4) ?
B2 C39 C40 C41 . . . . -176.8(3) ?
C39 C40 C41 C42 . . . . -2.0(5) ?
C40 C41 C42 C43 . . . . -0.5(5) ?
C41 C42 C43 C44 . . . . 2.3(5) ?
C42 C43 C44 C39 . . . . -1.5(5) ?
C42 C43 C44 C45 . . . . -178.5(3) ?
C40 C39 C44 C43 . . . . -0.9(4) ?
B2 C39 C44 C43 . . . . 178.5(3) ?
C40 C39 C44 C45 . . . . 175.7(3) ?
B2 C39 C44 C45 . . . . -4.9(5) ?
C43 C44 C45 C46 . . . . -164.7(3) ?
C39 C44 C45 C46 . . . . 18.5(6) ?
C44 C45 C46 C47 . . . . 2.6(6) ?
C45 C46 C47 C48 . . . . 157.9(3) ?
C45 C46 C47 C49 . . . 3_766 -21.3(5) ?
C49 C47 C48 C49 3_766 . . . 0.1(5) ?
C46 C47 C48 C49 . . . . -179.1(3) ?
C47 C48 C49 C47 . . . 3_766 -0.1(4) ?
C47 C48 C49 B2 . . . 3_766 -175.2(3) ?
C51 N3 C50 N4 . . . . 1.6(3) ?
C53 N3 C50 N4 . . . . -169.2(3) ?
C51 N3 C50 B2 . . . . -171.5(3) ?
C53 N3 C50 B2 . . . . 17.7(4) ?
C52 N4 C50 N3 . . . . -2.0(3) ?
C65 N4 C50 N3 . . . . 166.0(3) ?
C52 N4 C50 B2 . . . . 169.3(3) ?
C65 N4 C50 B2 . . . . -22.6(5) ?
C39 B2 C50 N3 . . . . -116.8(3) ?
C49 B2 C50 N3 3_766 . . . 63.7(3) ?
C39 B2 C50 N4 . . . . 72.7(4) ?
C49 B2 C50 N4 3_766 . . . -106.8(4) ?
C50 N3 C51 C52 . . . . -0.5(4) ?
C53 N3 C51 C52 . . . . 170.1(3) ?
N3 C51 C52 N4 . . . . -0.8(4) ?
C50 N4 C52 C51 . . . . 1.8(4) ?
C65 N4 C52 C51 . . . . -167.1(3) ?
C50 N3 C53 C54 . . . . -118.1(3) ?
C51 N3 C53 C54 . . . . 72.5(4) ?
C50 N3 C53 C58 . . . . 64.5(4) ?
C51 N3 C53 C58 . . . . -104.8(3) ?
C58 C53 C54 C55 . . . . -4.0(4) ?
N3 C53 C54 C55 . . . . 178.8(3) ?
C58 C53 C54 C62 . . . . 173.4(3) ?
N3 C53 C54 C62 . . . . -3.8(4) ?
C53 C54 C55 C56 . . . . 0.2(5) ?
C62 C54 C55 C56 . . . . -177.3(3) ?
C54 C55 C56 C57 . . . . 2.8(5) ?
C55 C56 C57 C58 . . . . -2.2(6) ?
C56 C57 C58 C53 . . . . -1.4(5) ?
C56 C57 C58 C59 . . . . 172.0(3) ?
C54 C53 C58 C57 . . . . 4.7(5) ?
N3 C53 C58 C57 . . . . -178.1(3) ?
C54 C53 C58 C59 . . . . -168.6(3) ?
N3 C53 C58 C59 . . . . 8.6(4) ?
C57 C58 C59 C61 . . . . 38.3(4) ?
C53 C58 C59 C61 . . . . -148.6(3) ?
C57 C58 C59 C60 . . . . -85.9(4) ?
C53 C58 C59 C60 . . . . 87.2(4) ?
C55 C54 C62 C63 . . . . -45.6(4) ?
C53 C54 C62 C63 . . . . 137.1(3) ?
C55 C54 C62 C64 . . . . 77.1(4) ?
C53 C54 C62 C64 . . . . -100.2(3) ?
C50 N4 C65 C66 . . . . 83.5(4) ?
C52 N4 C65 C66 . . . . -109.8(3) ?
C50 N4 C65 C70 . . . . -98.2(4) ?
C52 N4 C65 C70 . . . . 68.5(4) ?
C70 C65 C66 C67 . . . . 5.6(5) ?
N4 C65 C66 C67 . . . . -176.1(3) ?
C70 C65 C66 C74 . . . . -172.1(3) ?
N4 C65 C66 C74 . . . . 6.1(5) ?
C65 C66 C67 C68 . . . . -1.9(5) ?
C74 C66 C67 C68 . . . . 176.0(3) ?
C66 C67 C68 C69 . . . . -1.9(6) ?
C67 C68 C69 C70 . . . . 2.3(6) ?
C68 C69 C70 C65 . . . . 1.2(5) ?
C68 C69 C70 C71 . . . . -176.7(3) ?
C66 C65 C70 C69 . . . . -5.3(5) ?
N4 C65 C70 C69 . . . . 176.4(3) ?
C66 C65 C70 C71 . . . . 172.5(3) ?
N4 C65 C70 C71 . . . . -5.8(4) ?
C69 C70 C71 C72 . . . . -49.3(4) ?
C65 C70 C71 C72 . . . . 133.0(3) ?
C69 C70 C71 C73 . . . . 73.4(4) ?
C65 C70 C71 C73 . . . . -104.3(4) ?
C65 C66 C74 C76 . . . . -119.8(3) ?
C67 C66 C74 C76 . . . . 62.5(4) ?
C65 C66 C74 C75 . . . . 116.1(4) ?
C67 C66 C74 C75 . . . . -61.6(4) ?
O4 S2 N5 S1 . . . . 25.5(6) ?
O3 S2 N5 S1 . . . . 161.4(6) ?
C78 S2 N5 S1 . . . . -86.8(5) ?
O2 S1 N5 S2 . . . . 137.2(5) ?
O1 S1 N5 S2 . . . . -1.8(7) ?
C77 S1 N5 S2 . . . . -113.5(4) ?
O2 S1 C77 F1 . . . . 177.3(5) ?
O1 S1 C77 F1 . . . . -56.5(7) ?
N5 S1 C77 F1 . . . . 63.5(5) ?
O2 S1 C77 F2 . . . . -62.9(5) ?
O1 S1 C77 F2 . . . . 63.2(7) ?
N5 S1 C77 F2 . . . . -176.8(4) ?
O2 S1 C77 F3 . . . . 56.3(7) ?
O1 S1 C77 F3 . . . . -177.5(8) ?
N5 S1 C77 F3 . . . . -57.5(7) ?
O4 S2 C78 F4 . . . . -59.1(7) ?
O3 S2 C78 F4 . . . . 179.8(7) ?
N5 S2 C78 F4 . . . . 64.4(6) ?
O4 S2 C78 F5 . . . . 64.0(7) ?
O3 S2 C78 F5 . . . . -57.1(8) ?
N5 S2 C78 F5 . . . . -172.5(6) ?
O4 S2 C78 F6 . . . . -177.7(6) ?
O3 S2 C78 F6 . . . . 61.1(7) ?
N5 S2 C78 F6 . . . . -54.3(6) ?
O1A S1A N5A S2A . . . . 25.(4) ?
O2A S1A N5A S2A . . . . -117.(2) ?
C77A S1A N5A S2A . . . . 131.9(16) ?
O4A S2A N5A S1A . . . . 43.(3) ?
O3A S2A N5A S1A . . . . 157.(2) ?
C78A S2A N5A S1A . . . . -106.(2) ?
O1A S1A C77A F2A . . . . -65.(3) ?
O2A S1A C77A F2A . . . . 60.(2) ?
N5A S1A C77A F2A . . . . 177.7(18) ?
O1A S1A C77A F1A . . . . 55.(3) ?
O2A S1A C77A F1A . . . . -180.(2) ?
N5A S1A C77A F1A . . . . -62.(2) ?
O1A S1A C77A F3A . . . . 178.(4) ?
O2A S1A C77A F3A . . . . -57.(3) ?
N5A S1A C77A F3A . . . . 61.(3) ?
O4A S2A C78A F4A . . . . -43.(4) ?
O3A S2A C78A F4A . . . . -170.(3) ?
N5A S2A C78A F4A . . . . 111.(3) ?
O4A S2A C78A F5A . . . . 62.(3) ?
O3A S2A C78A F5A . . . . -65.(3) ?
N5A S2A C78A F5A . . . . -144.(3) ?
O4A S2A C78A F6A . . . . 180.(3) ?
O3A S2A C78A F6A . . . . 53.(3) ?
N5A S2A C78A F6A . . . . -26.(4) ?
O1B S1B N5B S2B . . . . -27.7(15) ?
O2B S1B N5B S2B . . . . -170.0(15) ?
C77B S1B N5B S2B . . . . 85.8(12) ?
O3B S2B N5B S1B . . . . 24.(4) ?
O4B S2B N5B S1B . . . . -146.(2) ?
C78B S2B N5B S1B . . . . 97.4(13) ?
O1B S1B C77B F3B . . . . -53.(3) ?
O2B S1B C77B F3B . . . . 78.(3) ?
N5B S1B C77B F3B . . . . -173.(3) ?
O1B S1B C77B F1B . . . . 60.(2) ?
O2B S1B C77B F1B . . . . -169.(2) ?
N5B S1B C77B F1B . . . . -60.(2) ?
O1B S1B C77B F2B . . . . -176.(2) ?
O2B S1B C77B F2B . . . . -45.(3) ?
N5B S1B C77B F2B . . . . 64.(2) ?
O8 S4 N6 S3 . . . . -147.2(5) ?
O7 S4 N6 S3 . . . . -2.6(7) ?
C80 S4 N6 S3 . . . . 102.3(5) ?
O6 S3 N6 S4 . . . . -17.8(7) ?
O5 S3 N6 S4 . . . . -164.1(4) ?
C79 S3 N6 S4 . . . . 94.2(6) ?
O8 S4 C80 F10 . . . . -177.8(6) ?
O7 S4 C80 F10 . . . . 60.6(6) ?
N6 S4 C80 F10 . . . . -63.3(6) ?
O8 S4 C80 F12 . . . . 61.6(6) ?
O7 S4 C80 F12 . . . . -60.0(5) ?
N6 S4 C80 F12 . . . . 176.2(5) ?
O8 S4 C80 F11 . . . . -36.3(6) ?
O7 S4 C80 F11 . . . . -157.9(5) ?
N6 S4 C80 F11 . . . . 78.2(6) ?
O8A S4A N6A S3 . . . . 96.4(7) ?
O7 S4A N6A S3 . . . . -46.6(7) ?
C80A S4A N6A S3 . . . . -155.2(6) ?
O6 S3 N6A S4A . . . . -24.4(7) ?
O5 S3 N6A S4A . . . . -152.5(5) ?
C79A S3 N6A S4A . . . . 87.5(9) ?
O6 S3 C79A F9A . . . . 177.6(7) ?
O5 S3 C79A F9A . . . . -52.3(9) ?
N6A S3 C79A F9A . . . . 67.7(9) ?
O6 S3 C79A F8A . . . . 57.1(12) ?
O5 S3 C79A F8A . . . . -172.8(10) ?
N6A S3 C79A F8A . . . . -52.8(13) ?
O6 S3 C79A F7A . . . . -64.4(13) ?
O5 S3 C79A F7A . . . . 65.7(14) ?
N6A S3 C79A F7A . . . . -174.3(11) ?
O8A S4A C80A F12A . . . . -64.1(6) ?
O7 S4A C80A F12A . . . . 69.4(5) ?
N6A S4A C80A F12A . . . . 179.6(6) ?
O8A S4A C80A F10A . . . . 179.1(6) ?
O7 S4A C80A F10A . . . . -47.4(6) ?
N6A S4A C80A F10A . . . . 62.8(6) ?
O8A S4A C80A F11A . . . . 55.9(7) ?
O7 S4A C80A F11A . . . . -170.6(5) ?
N6A S4A C80A F11A . . . . -60.4(6) ?


####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2344137'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie '
;University of Virginia
United States of America
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_audit_creation_date             2021-12-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H12 B F24.014, C33 H42 B N'
_chemical_formula_sum            'C65 H54 B2 F24.01 N'
_chemical_formula_weight         1326.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5802(15)
_cell_length_b                   13.1420(16)
_cell_length_c                   19.744(2)
_cell_angle_alpha                85.418(2)
_cell_angle_beta                 79.658(2)
_cell_angle_gamma                73.127(2)
_cell_volume                     3071.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    100.03
_cell_measurement_theta_max      33.234
_cell_measurement_theta_min      2.407
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.6992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0487 before and 0.0448 after correction.
The Ratio of minimum to maximum transmission is 0.9364.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1354
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns.reduction_process narrow-frame
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            119222
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.751
_diffrn_reflns_theta_min         1.620
_diffrn_ambient_temperature      100.03
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'one pinhole collimator 0.8 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16860
_reflns_number_total             24545
_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.bruker_data_scaling   
'SADABS--2016/2 -- Bruker AXS area detector scaling and absorption correction'
_computing.cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing.data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing.structure_refinement  'SHELXL--2018/3 (Sheldrick, 2018)'
_computing.structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         24545
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.018
_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)+(0.0656P)²+1.1031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1440
_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. Uiso/Uaniso restraints and constraints
F23A \\sim F23 \\sim F23B \\sim F24 \\sim F24A \\sim F24B \\sim F22A \\sim F22B
\\sim F22: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
F7A \\sim F7 \\sim F7B \\sim F8B \\sim F8 \\sim F8A \\sim F9B \\sim F9 \\sim
F9A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(F7) = Uanis(F7A) = Uanis(F7B)
3. Others
 1*[Sof(F1)+Sof(F2)+Sof(F3)+Sof(F4)+Sof(F5)+Sof(F6)+Sof(F10)+Sof(F11)+Sof(F12)+
 Sof(F13)+Sof(F14)+Sof(F15)+Sof(F16)+Sof(F17)+Sof(F18)+Sof(F19)+Sof(F20)+
 Sof(F21)+Sof(F22)+Sof(F23)+Sof(F24)+Sof(C34)+Sof(C35)+Sof(H35)+Sof(C36)+
 Sof(C37)+Sof(C38)+Sof(H38)+Sof(C39)+Sof(C40)+Sof(C41)+Sof(H41)+Sof(C42)+
 Sof(C43)+Sof(H43)+Sof(C44)+Sof(C45)+Sof(C46)+Sof(H46)+Sof(C47)+Sof(C48)+
 Sof(C49)+Sof(H49)+Sof(C50)+Sof(C51)+Sof(H51)+Sof(C52)+Sof(C53)+Sof(C54)+
 Sof(H54)+Sof(C55)+Sof(C56)+Sof(C57)+Sof(H57)+Sof(C58)+Sof(C59)+Sof(H59)+
 Sof(C60)+Sof(C61)+Sof(C62)+Sof(H62)+Sof(C63)+Sof(C64)+Sof(C65)+Sof(H65)+
 Sof(B2)+Sof(N1)+Sof(C1)+Sof(C2)+Sof(H2)+Sof(C3)+Sof(C4)+Sof(H4)+Sof(C5)+
 Sof(H5)+Sof(C6)+Sof(C7)+Sof(H7)+Sof(C8)+Sof(H8)+Sof(C9)+Sof(H9)+Sof(C10)+
 Sof(H10)+Sof(C11)+Sof(C12)+Sof(C13)+Sof(C14)+Sof(H14A)+Sof(H14B)+Sof(C15)+
 Sof(H15A)+Sof(H15B)+Sof(H15C)+Sof(C16)+Sof(H16A)+Sof(H16B)+Sof(C17)+Sof(H17A)+
 Sof(H17B)+Sof(H17C)+Sof(C18)+Sof(H18A)+Sof(H18B)+Sof(C19)+Sof(C20)+Sof(H20A)+
 Sof(H20B)+Sof(H20C)+Sof(C21)+Sof(H21A)+Sof(H21B)+Sof(H21C)+Sof(C22)+Sof(C23)+
 Sof(C24)+Sof(H24)+Sof(C25)+Sof(H25A)+Sof(H25B)+Sof(H25C)+Sof(C26)+Sof(H26A)+
 Sof(H26B)+Sof(H26C)+Sof(C27)+Sof(H27)+Sof(C28)+Sof(H28)+Sof(C29)+Sof(H29)+
 Sof(C30)+Sof(C31)+Sof(H31)+Sof(C32)+Sof(H32A)+Sof(H32B)+Sof(H32C)+Sof(C33)+
 Sof(H33A)+Sof(H33B)+Sof(H33C)+Sof(B1)+Sof(Q1)+Sof(Q2)+Sof(Q3)+Sof(Q4)+Sof(Q5)+
 Sof(Q6)+Sof(Q7)]+1*[Sof(F24A)+Sof(F23A)+Sof(F22A)]+1*[Sof(F22B)+Sof(F23B)+
 Sof(F24B)]=1 with esd of 0.02
 1*[Sof(F7)+Sof(F8)+Sof(F9)]+1*[Sof(F8A)+Sof(F9A)+Sof(F7A)]+1*[Sof(F9B)+
 Sof(F8B)+Sof(F7B)]=1 with esd of 0.02
 Sof(F24A)=Sof(F23A)=Sof(F22A)=FVAR(1)
 Sof(F22B)=Sof(F23B)=Sof(F24B)=FVAR(2)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(3)
 Sof(F8A)=Sof(F9A)=Sof(F7A)=FVAR(4)
 Sof(F9B)=Sof(F8B)=Sof(F7B)=FVAR(5)
 Fixed Sof: F22(0.5) F23(0.5) F24(0.5)
4.a Ternary CH refined with riding coordinates:
 C24(H24), C31(H31)
4.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B)
4.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C38(H38), C41(H41), C43(H43), C46(H46), C49(H49), C51(H51),
 C54(H54), C57(H57), C59(H59), C62(H62), C65(H65), C2(H2), C4(H4), C5(H5),
 C7(H7), C8(H8), C9(H9), C10(H10), C27(H27), C28(H28), C29(H29)
4.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C)
;
_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 0.71817(13) 0.62670(9) 0.19763(10) 0.0780(5) Uani 1 1 d . . . . .
F2 F 0.70089(11) 0.51040(13) 0.27659(7) 0.0641(4) Uani 1 1 d . . . . .
F3 F 0.80948(9) 0.46438(11) 0.18290(8) 0.0675(4) Uani 1 1 d . . . . .
F4 F 0.50750(8) 0.66007(7) 0.00256(4) 0.0325(2) Uani 1 1 d . . . . .
F5 F 0.36408(8) 0.59750(7) 0.01893(4) 0.03077(19) Uani 1 1 d . . . . .
F6 F 0.36370(8) 0.72896(6) 0.07784(4) 0.0321(2) Uani 1 1 d . . . . .
F7 F 0.0755(15) 0.425(2) 0.3526(9) 0.0254(9) Uani 0.38(3) 1 d . U P A 1
F8 F -0.0456(11) 0.482(2) 0.2872(7) 0.041(5) Uani 0.38(3) 1 d . U P A 1
F9 F -0.0110(18) 0.319(2) 0.3241(9) 0.034(4) Uani 0.38(3) 1 d . U P A 1
F10 F 0.04218(9) 0.36289(14) 0.04747(6) 0.0723(5) Uani 1 1 d . . . . .
F11 F 0.21164(11) 0.35661(12) -0.00056(5) 0.0571(3) Uani 1 1 d . . . . .
F12 F 0.16827(11) 0.21462(10) 0.03485(6) 0.0550(3) Uani 1 1 d . . . . .
F13 F 0.41893(8) -0.05875(7) 0.09619(5) 0.0348(2) Uani 1 1 d . . . . .
F14 F 0.57709(10) -0.13849(8) 0.03583(5) 0.0448(3) Uani 1 1 d . . . . .
F15 F 0.55460(10) -0.14908(7) 0.14698(6) 0.0436(3) Uani 1 1 d . . . . .
F16 F 0.82987(8) 0.08537(8) -0.04847(4) 0.0357(2) Uani 1 1 d . . . . .
F17 F 0.83186(8) 0.21314(8) 0.01264(5) 0.0409(2) Uani 1 1 d . . . . .
F18 F 0.90420(7) 0.05100(9) 0.04372(5) 0.0441(3) Uani 1 1 d . . . . .
F19 F 0.57158(10) -0.07503(7) 0.33267(5) 0.0397(2) Uani 1 1 d . . . . .
F20 F 0.64053(9) -0.04071(8) 0.41785(6) 0.0458(3) Uani 1 1 d . . . . .
F21 F 0.46703(9) -0.03630(8) 0.43057(5) 0.0391(2) Uani 1 1 d . . . . .
F22 F 0.4302(13) 0.4675(8) 0.4258(4) 0.043(2) Uani 0.5 1 d . U P B 1
F23 F 0.5219(12) 0.3485(6) 0.4893(6) 0.057(2) Uani 0.5 1 d . U P B 1
F24 F 0.3451(12) 0.3740(9) 0.4947(7) 0.067(4) Uani 0.5 1 d . U P B 1
C34 C 0.49551(9) 0.39452(8) 0.17480(5) 0.01276(18) Uani 1 1 d . . . . .
C35 C 0.58207(10) 0.41845(9) 0.20037(6) 0.0171(2) Uani 1 1 d . . . . .
H35 H 0.619008 0.370627 0.233125 0.021 Uiso 1 1 calc R U . . .
C36 C 0.61638(10) 0.50994(9) 0.17965(7) 0.0194(2) Uani 1 1 d . . . . .
C37 C 0.71087(12) 0.52832(11) 0.20910(9) 0.0304(3) Uani 1 1 d . . . . .
C38 C 0.56650(11) 0.58119(9) 0.13138(7) 0.0196(2) Uani 1 1 d . . . . .
H38 H 0.590177 0.642957 0.116835 0.024 Uiso 1 1 calc R U . . .
C39 C 0.48049(10) 0.55949(9) 0.10479(6) 0.0162(2) Uani 1 1 d . . . . .
C40 C 0.42857(12) 0.63541(9) 0.05124(6) 0.0211(2) Uani 1 1 d . . . . .
C41 C 0.44497(10) 0.46922(8) 0.12659(6) 0.01402(19) Uani 1 1 d . . . . .
H41 H 0.384642 0.457850 0.108254 0.017 Uiso 1 1 calc R U . . .
C42 C 0.32791(9) 0.30400(8) 0.19011(5) 0.01243(18) Uani 1 1 d . . . . .
C43 C 0.24096(9) 0.33574(9) 0.24628(6) 0.01416(19) Uani 1 1 d . . . . .
H43 H 0.259963 0.338945 0.290357 0.017 Uiso 1 1 calc R U . . .
C44 C 0.12754(9) 0.36272(9) 0.23938(6) 0.0160(2) Uani 1 1 d . . . . .
C45 C 0.03761(11) 0.39447(13) 0.30077(7) 0.0282(3) Uani 1 1 d . . . . .
C46 C 0.09553(10) 0.35889(10) 0.17585(6) 0.0192(2) Uani 1 1 d . . . . .
H46 H 0.018368 0.378072 0.171004 0.023 Uiso 1 1 calc R U . . .
C47 C 0.18025(10) 0.32605(10) 0.11978(6) 0.0194(2) Uani 1 1 d . . . . .
C48 C 0.14995(12) 0.31784(15) 0.05044(8) 0.0327(3) Uani 1 1 d . . . . .
C49 C 0.29355(10) 0.29872(9) 0.12688(6) 0.0169(2) Uani 1 1 d . . . . .
H49 H 0.349339 0.275769 0.087656 0.020 Uiso 1 1 calc R U . . .
C50 C 0.53952(9) 0.18899(8) 0.14293(5) 0.01279(18) Uani 1 1 d . . . . .
C51 C 0.50573(10) 0.09756(9) 0.13689(6) 0.01514(19) Uani 1 1 d . . . . .
H51 H 0.436370 0.091855 0.162959 0.018 Uiso 1 1 calc R U . . .
C52 C 0.57060(11) 0.01470(9) 0.09388(6) 0.0180(2) Uani 1 1 d . . . . .
C53 C 0.53081(13) -0.08208(10) 0.09257(7) 0.0260(3) Uani 1 1 d . . . . .
C54 C 0.67162(11) 0.02055(10) 0.05412(6) 0.0199(2) Uani 1 1 d . . . . .
H54 H 0.715847 -0.035493 0.024764 0.024 Uiso 1 1 calc R U . . .
C55 C 0.70626(10) 0.11092(10) 0.05848(6) 0.0176(2) Uani 1 1 d . . . . .
C56 C 0.81690(11) 0.11600(12) 0.01671(7) 0.0256(3) Uani 1 1 d . . . . .
C57 C 0.64215(9) 0.19297(9) 0.10231(6) 0.01503(19) Uani 1 1 d . . . . .
H57 H 0.668742 0.253053 0.104691 0.018 Uiso 1 1 calc R U . . .
C58 C 0.48054(9) 0.24454(9) 0.27571(5) 0.01295(18) Uani 1 1 d . . . . .
C59 C 0.51383(10) 0.13688(9) 0.29677(6) 0.01524(19) Uani 1 1 d . . . . .
H59 H 0.532684 0.084000 0.263101 0.018 Uiso 1 1 calc R U . . .
C60 C 0.52017(10) 0.10491(10) 0.36542(6) 0.0179(2) Uani 1 1 d . . . . .
C61 C 0.55117(13) -0.01109(11) 0.38601(7) 0.0250(3) Uani 1 1 d . . . . .
C62 C 0.49689(11) 0.17906(10) 0.41630(6) 0.0200(2) Uani 1 1 d . . . . .
H62 H 0.501415 0.157214 0.462990 0.024 Uiso 1 1 calc R U . . .
C63 C 0.46671(10) 0.28637(10) 0.39671(6) 0.0187(2) Uani 1 1 d . . . . .
C64 C 0.44415(14) 0.36800(12) 0.45040(7) 0.0309(3) Uani 1 1 d . . . . .
C65 C 0.45766(10) 0.31809(9) 0.32823(6) 0.0164(2) Uani 1 1 d . . . . .
H65 H 0.435276 0.391944 0.316675 0.020 Uiso 1 1 calc R U . . .
B2 B 0.46171(10) 0.28265(9) 0.19603(6) 0.01177(19) Uani 1 1 d . . . . .
N1 N 0.10187(8) 0.78791(8) 0.29810(5) 0.01588(18) Uani 1 1 d . . . . .
C1 C 0.01155(9) 0.99073(9) 0.42628(6) 0.01539(19) Uani 1 1 d . . . . .
C2 C 0.09770(10) 0.94079(9) 0.46424(6) 0.0171(2) Uani 1 1 d . . . . .
H2 H 0.166869 0.899852 0.439523 0.021 Uiso 1 1 calc R U . . .
C3 C 0.09023(9) 0.94627(10) 0.53573(6) 0.0166(2) Uani 1 1 d . . . . .
C4 C 0.18775(10) 0.88084(11) 0.56397(7) 0.0219(2) Uani 1 1 d . . . . .
H4 H 0.254848 0.860215 0.531266 0.026 Uiso 1 1 calc R U . . .
C5 C 0.19878(10) 0.84455(11) 0.62892(7) 0.0220(2) Uani 1 1 d . . . . .
H5 H 0.270756 0.797437 0.633001 0.026 Uiso 1 1 calc R U . . .
C6 C 0.12157(10) 0.86372(10) 0.69395(6) 0.0186(2) Uani 1 1 d . . . . .
C7 C 0.15625(12) 0.79297(11) 0.74843(7) 0.0242(2) Uani 1 1 d . . . . .
H7 H 0.223444 0.736300 0.739427 0.029 Uiso 1 1 calc R U . . .
C8 C 0.09586(12) 0.80316(11) 0.81457(7) 0.0258(3) Uani 1 1 d . . . . .
H8 H 0.120046 0.752595 0.849792 0.031 Uiso 1 1 calc R U . . .
C9 C -0.00077(11) 0.88811(11) 0.82925(7) 0.0225(2) Uani 1 1 d . . . . .
H9 H -0.042245 0.896943 0.874645 0.027 Uiso 1 1 calc R U . . .
C10 C -0.03522(10) 0.95935(10) 0.77656(6) 0.0183(2) Uani 1 1 d . . . . .
H10 H -0.100139 1.017855 0.787308 0.022 Uiso 1 1 calc R U . . .
C11 C 0.02129(10) 0.94963(9) 0.70730(6) 0.0157(2) Uani 1 1 d . . . . .
C12 C 0.13023(9) 0.86908(9) 0.31517(6) 0.01383(18) Uani 1 1 d . . . . .
C13 C 0.25822(9) 0.85333(9) 0.29151(6) 0.01547(19) Uani 1 1 d . . . . .
C14 C 0.29371(10) 0.95482(10) 0.26495(6) 0.0193(2) Uani 1 1 d . . . . .
H14A H 0.376834 0.934477 0.252884 0.023 Uiso 1 1 calc R U . . .
H14B H 0.263027 0.980101 0.221904 0.023 Uiso 1 1 calc R U . . .
C15 C 0.25760(11) 1.04849(10) 0.31356(7) 0.0233(2) Uani 1 1 d . . . . .
H15A H 0.289950 1.105215 0.292486 0.035 Uiso 1 1 calc R U . . .
H15B H 0.284477 1.024611 0.357354 0.035 Uiso 1 1 calc R U . . .
H15C H 0.175273 1.075510 0.321921 0.035 Uiso 1 1 calc R U . . .
C16 C 0.32497(10) 0.80225(10) 0.35207(6) 0.0185(2) Uani 1 1 d . . . . .
H16A H 0.326278 0.859950 0.380946 0.022 Uiso 1 1 calc R U . . .
H16B H 0.283774 0.756529 0.381269 0.022 Uiso 1 1 calc R U . . .
C17 C 0.44655(11) 0.73554(11) 0.32846(7) 0.0258(3) Uani 1 1 d . . . . .
H17A H 0.482770 0.773651 0.290892 0.039 Uiso 1 1 calc R U . . .
H17B H 0.446220 0.667074 0.312271 0.039 Uiso 1 1 calc R U . . .
H17C H 0.488296 0.723305 0.367147 0.039 Uiso 1 1 calc R U . . .
C18 C 0.28005(10) 0.77506(10) 0.23305(6) 0.0196(2) Uani 1 1 d . . . . .
H18A H 0.265912 0.814359 0.189154 0.024 Uiso 1 1 calc R U . . .
H18B H 0.359044 0.729922 0.226896 0.024 Uiso 1 1 calc R U . . .
C19 C 0.19906(11) 0.70664(10) 0.25429(7) 0.0209(2) Uani 1 1 d . . . . .
C20 C 0.16053(12) 0.67340(11) 0.19281(8) 0.0276(3) Uani 1 1 d . . . . .
H20A H 0.098944 0.641296 0.209104 0.041 Uiso 1 1 calc R U . . .
H20B H 0.223616 0.621502 0.166435 0.041 Uiso 1 1 calc R U . . .
H20C H 0.134227 0.736022 0.163311 0.041 Uiso 1 1 calc R U . . .
C21 C 0.24344(13) 0.60672(10) 0.29762(8) 0.0282(3) Uani 1 1 d . . . . .
H21A H 0.266003 0.626555 0.338547 0.042 Uiso 1 1 calc R U . . .
H21B H 0.308606 0.558412 0.270275 0.042 Uiso 1 1 calc R U . . .
H21C H 0.184166 0.571097 0.311840 0.042 Uiso 1 1 calc R U . . .
C22 C -0.00716(10) 0.76422(9) 0.32151(6) 0.0182(2) Uani 1 1 d . . . . .
C23 C -0.08639(11) 0.78139(10) 0.27600(7) 0.0203(2) Uani 1 1 d . . . . .
C24 C -0.08515(12) 0.84568(11) 0.20829(7) 0.0231(2) Uani 1 1 d . . . . .
H24 H -0.014014 0.867609 0.198192 0.028 Uiso 1 1 calc R U . . .
C25 C -0.09217(15) 0.78450(14) 0.14641(8) 0.0336(3) Uani 1 1 d . . . . .
H25A H -0.034060 0.715943 0.143904 0.050 Uiso 1 1 calc R U . . .
H25B H -0.080288 0.826321 0.103814 0.050 Uiso 1 1 calc R U . . .
H25C H -0.166612 0.772405 0.152235 0.050 Uiso 1 1 calc R U . . .
C26 C -0.18602(12) 0.94680(12) 0.21577(8) 0.0283(3) Uani 1 1 d . . . . .
H26A H -0.255965 0.927191 0.217668 0.042 Uiso 1 1 calc R U . . .
H26B H -0.177188 0.995301 0.176163 0.042 Uiso 1 1 calc R U . . .
H26C H -0.188933 0.982100 0.258224 0.042 Uiso 1 1 calc R U . . .
C27 C -0.17998(12) 0.74251(11) 0.29748(8) 0.0268(3) Uani 1 1 d . . . . .
H27 H -0.234857 0.753531 0.268242 0.032 Uiso 1 1 calc R U . . .
C28 C -0.19494(12) 0.68856(12) 0.35992(8) 0.0306(3) Uani 1 1 d . . . . .
H28 H -0.257465 0.660280 0.372211 0.037 Uiso 1 1 calc R U . . .
C29 C -0.11874(12) 0.67605(12) 0.40421(8) 0.0282(3) Uani 1 1 d . . . . .
H29 H -0.130793 0.640308 0.447421 0.034 Uiso 1 1 calc R U . . .
C30 C -0.02414(11) 0.71431(10) 0.38756(7) 0.0218(2) Uani 1 1 d . . . . .
C31 C 0.04679(12) 0.70494(11) 0.44397(7) 0.0262(3) Uani 1 1 d . . . . .
H31 H 0.105724 0.742495 0.427359 0.031 Uiso 1 1 calc R U . . .
C32 C 0.10578(15) 0.58965(13) 0.46451(9) 0.0365(4) Uani 1 1 d . . . . .
H32A H 0.049032 0.553363 0.484636 0.055 Uiso 1 1 calc R U . . .
H32B H 0.153905 0.589871 0.498372 0.055 Uiso 1 1 calc R U . . .
H32C H 0.151953 0.552289 0.423591 0.055 Uiso 1 1 calc R U . . .
C33 C -0.02862(15) 0.76031(14) 0.50870(8) 0.0351(3) Uani 1 1 d . . . . .
H33A H -0.071216 0.832250 0.495981 0.053 Uiso 1 1 calc R U . . .
H33B H 0.018464 0.764458 0.542333 0.053 Uiso 1 1 calc R U . . .
H33C H -0.081052 0.719427 0.528959 0.053 Uiso 1 1 calc R U . . .
B1 B 0.03405(10) 0.97281(10) 0.34756(7) 0.0141(2) Uani 1 1 d . . . . .
F22B F 0.482(3) 0.4476(18) 0.4275(8) 0.089(7) Uani 0.226(14) 1 d . U P B 3
F23B F 0.476(2) 0.3294(12) 0.5088(6) 0.067(6) Uani 0.226(14) 1 d . U P B 3
F24A F 0.388(2) 0.3496(16) 0.5063(9) 0.087(7) Uani 0.285(14) 1 d . U P B 2
F23A F 0.5494(12) 0.3681(17) 0.4654(12) 0.084(5) Uani 0.285(14) 1 d . U P B 2
F22A F 0.404(2) 0.4635(13) 0.4303(10) 0.069(7) Uani 0.285(14) 1 d . U P B 2
F24B F 0.3325(15) 0.407(2) 0.4695(13) 0.093(7) Uani 0.226(14) 1 d . U P B 3
F8A F -0.0622(8) 0.4399(18) 0.2898(5) 0.042(3) Uani 0.31(3) 1 d . U P A 2
F9A F 0.0241(16) 0.2870(12) 0.3323(6) 0.0312(19) Uani 0.31(3) 1 d . U P A 2
F9B F -0.0342(18) 0.3448(19) 0.3155(13) 0.031(3) Uani 0.30(3) 1 d . U P A 3
F8B F -0.0273(15) 0.5016(12) 0.2842(10) 0.033(2) Uani 0.30(3) 1 d . U P A 3
F7A F 0.066(2) 0.429(2) 0.3586(12) 0.0254(9) Uani 0.31(3) 1 d . U P A 2
F7B F 0.0781(19) 0.4085(13) 0.3519(13) 0.0254(9) Uani 0.30(3) 1 d . U P A 3


_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 C37 1.3213(17) . ?
F2 C37 1.324(2) . ?
F3 C37 1.3216(19) . ?
F4 C40 1.3451(15) . ?
F5 C40 1.3360(16) . ?
F6 C40 1.3490(15) . ?
F7 C45 1.338(17) . ?
F8 C45 1.354(16) . ?
F9 C45 1.317(17) . ?
F10 C48 1.3225(18) . ?
F11 C48 1.320(2) . ?
F12 C48 1.359(2) . ?
F13 C53 1.3405(18) . ?
F14 C53 1.3384(15) . ?
F15 C53 1.3529(17) . ?
F16 C56 1.3467(16) . ?
F17 C56 1.3377(18) . ?
F18 C56 1.3465(17) . ?
F19 C61 1.3416(17) . ?
F20 C61 1.3308(17) . ?
F21 C61 1.3517(17) . ?
F22 C64 1.331(9) . ?
F23 C64 1.306(6) . ?
F24 C64 1.374(9) . ?
C34 C35 1.4004(16) . ?
C34 C41 1.4071(15) . ?
C34 B2 1.6488(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.3995(16) . ?
C36 C37 1.4989(18) . ?
C36 C38 1.3820(18) . ?
C38 H38 0.9500 . ?
C38 C39 1.3909(18) . ?
C39 C40 1.4970(17) . ?
C39 C41 1.3962(15) . ?
C41 H41 0.9500 . ?
C42 C43 1.4051(15) . ?
C42 C49 1.4054(16) . ?
C42 B2 1.6483(16) . ?
C43 H43 0.9500 . ?
C43 C44 1.3960(16) . ?
C44 C45 1.4957(17) . ?
C44 C46 1.3933(17) . ?
C45 F8A 1.273(8) . ?
C45 F9A 1.540(12) . ?
C45 F9B 1.24(2) . ?
C45 F8B 1.453(14) . ?
C45 F7A 1.40(3) . ?
C45 F7B 1.26(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.3904(17) . ?
C47 C48 1.5054(18) . ?
C47 C49 1.3953(16) . ?
C49 H49 0.9500 . ?
C50 C51 1.4057(15) . ?
C50 C57 1.4049(15) . ?
C50 B2 1.6464(16) . ?
C51 H51 0.9500 . ?
C51 C52 1.3986(16) . ?
C52 C53 1.4995(18) . ?
C52 C54 1.3878(18) . ?
C54 H54 0.9500 . ?
C54 C55 1.3921(18) . ?
C55 C56 1.5016(18) . ?
C55 C57 1.3985(16) . ?
C57 H57 0.9500 . ?
C58 C59 1.4052(15) . ?
C58 C65 1.4086(16) . ?
C58 B2 1.6495(16) . ?
C59 H59 0.9500 . ?
C59 C60 1.3959(16) . ?
C60 C61 1.5013(18) . ?
C60 C62 1.3892(18) . ?
C62 H62 0.9500 . ?
C62 C63 1.3920(18) . ?
C63 C64 1.5007(18) . ?
C63 C65 1.3973(16) . ?
C64 F22B 1.289(17) . ?
C64 F23B 1.305(11) . ?
C64 F24A 1.243(15) . ?
C64 F23A 1.408(13) . ?
C64 F22A 1.271(16) . ?
C64 F24B 1.341(17) . ?
C65 H65 0.9500 . ?
N1 C12 1.3040(15) . ?
N1 C19 1.5471(16) . ?
N1 C22 1.4797(15) . ?
C1 C2 1.4026(16) . ?
C1 C3 1.4236(16) 2_576 ?
C1 B1 1.5535(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.4039(16) . ?
C3 C4 1.4532(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.3487(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.4550(18) . ?
C6 C7 1.4090(17) . ?
C6 C11 1.4273(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.3847(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.4205(17) . ?
C11 B1 1.5424(17) 2_576 ?
C12 C13 1.5510(16) . ?
C12 B1 1.6234(17) . ?
C13 C14 1.5502(16) . ?
C13 C16 1.5781(17) . ?
C13 C18 1.5419(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5331(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.5350(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.5300(18) . ?
C19 C20 1.5226(19) . ?
C19 C21 1.5279(19) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.4177(18) . ?
C22 C30 1.4217(17) . ?
C23 C24 1.5235(18) . ?
C23 C27 1.4009(18) . ?
C24 H24 1.0000 . ?
C24 C25 1.544(2) . ?
C24 C26 1.544(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.383(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.3991(18) . ?
C30 C31 1.5241(19) . ?
C31 H31 1.0000 . ?
C31 C32 1.539(2) . ?
C31 C33 1.541(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
C35 C34 C41 115.23(10) . . ?
C35 C34 B2 121.98(10) . . ?
C41 C34 B2 122.67(9) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 C34 122.69(11) . . ?
C36 C35 H35 118.7 . . ?
C35 C36 C37 118.98(12) . . ?
C38 C36 C35 120.90(11) . . ?
C38 C36 C37 120.09(11) . . ?
F1 C37 F2 106.68(15) . . ?
F1 C37 F3 106.96(15) . . ?
F1 C37 C36 112.54(13) . . ?
F2 C37 C36 112.65(12) . . ?
F3 C37 F2 105.66(14) . . ?
F3 C37 C36 111.87(13) . . ?
C36 C38 H38 121.1 . . ?
C36 C38 C39 117.81(11) . . ?
C39 C38 H38 121.1 . . ?
C38 C39 C40 117.67(10) . . ?
C38 C39 C41 121.13(11) . . ?
C41 C39 C40 121.19(11) . . ?
F4 C40 F6 105.52(10) . . ?
F4 C40 C39 111.48(11) . . ?
F5 C40 F4 107.01(10) . . ?
F5 C40 F6 106.89(11) . . ?
F5 C40 C39 113.17(10) . . ?
F6 C40 C39 112.30(10) . . ?
C34 C41 H41 118.9 . . ?
C39 C41 C34 122.22(11) . . ?
C39 C41 H41 118.9 . . ?
C43 C42 C49 115.81(10) . . ?
C43 C42 B2 122.50(9) . . ?
C49 C42 B2 121.54(9) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 C42 122.08(10) . . ?
C44 C43 H43 119.0 . . ?
C43 C44 C45 120.34(11) . . ?
C46 C44 C43 121.05(11) . . ?
C46 C44 C45 118.60(11) . . ?
F7 C45 F8 103.0(9) . . ?
F7 C45 C44 112.4(8) . . ?
F8 C45 C44 112.1(7) . . ?
F9 C45 F7 108.7(14) . . ?
F9 C45 F8 106.6(6) . . ?
F9 C45 C44 113.4(8) . . ?
C44 C45 F9A 103.1(6) . . ?
F8A C45 C44 117.5(4) . . ?
F8A C45 F9A 100.5(6) . . ?
F8A C45 F7A 115.1(12) . . ?
F9B C45 C44 118.9(11) . . ?
F9B C45 F8B 103.8(8) . . ?
F9B C45 F7B 113.3(16) . . ?
F8B C45 C44 105.1(8) . . ?
F7A C45 C44 118.2(9) . . ?
F7A C45 F9A 96.9(13) . . ?
F7B C45 C44 111.3(11) . . ?
F7B C45 F8B 102.4(11) . . ?
C44 C46 H46 121.1 . . ?
C47 C46 C44 117.81(11) . . ?
C47 C46 H46 121.1 . . ?
C46 C47 C48 119.83(11) . . ?
C46 C47 C49 121.02(11) . . ?
C49 C47 C48 119.15(11) . . ?
F10 C48 F12 104.82(14) . . ?
F10 C48 C47 113.16(12) . . ?
F11 C48 F10 109.11(15) . . ?
F11 C48 F12 104.92(13) . . ?
F11 C48 C47 113.06(13) . . ?
F12 C48 C47 111.14(13) . . ?
C42 C49 H49 118.9 . . ?
C47 C49 C42 122.20(11) . . ?
C47 C49 H49 118.9 . . ?
C51 C50 B2 120.36(9) . . ?
C57 C50 C51 115.90(10) . . ?
C57 C50 B2 123.73(10) . . ?
C50 C51 H51 118.8 . . ?
C52 C51 C50 122.34(11) . . ?
C52 C51 H51 118.8 . . ?
C51 C52 C53 119.00(11) . . ?
C54 C52 C51 120.70(11) . . ?
C54 C52 C53 120.29(11) . . ?
F13 C53 F15 105.16(12) . . ?
F13 C53 C52 112.83(11) . . ?
F14 C53 F13 106.63(12) . . ?
F14 C53 F15 106.77(12) . . ?
F14 C53 C52 113.08(11) . . ?
F15 C53 C52 111.83(11) . . ?
C52 C54 H54 121.0 . . ?
C52 C54 C55 118.09(11) . . ?
C55 C54 H54 121.0 . . ?
C54 C55 C56 118.03(11) . . ?
C54 C55 C57 121.14(11) . . ?
C57 C55 C56 120.79(11) . . ?
F16 C56 C55 112.57(12) . . ?
F17 C56 F16 106.64(12) . . ?
F17 C56 F18 106.26(12) . . ?
F17 C56 C55 113.48(11) . . ?
F18 C56 F16 105.99(11) . . ?
F18 C56 C55 111.40(12) . . ?
C50 C57 H57 119.1 . . ?
C55 C57 C50 121.82(11) . . ?
C55 C57 H57 119.1 . . ?
C59 C58 C65 115.43(10) . . ?
C59 C58 B2 122.50(10) . . ?
C65 C58 B2 121.97(9) . . ?
C58 C59 H59 118.8 . . ?
C60 C59 C58 122.31(11) . . ?
C60 C59 H59 118.8 . . ?
C59 C60 C61 120.44(11) . . ?
C62 C60 C59 121.12(11) . . ?
C62 C60 C61 118.44(11) . . ?
F19 C61 F21 105.25(11) . . ?
F19 C61 C60 113.10(10) . . ?
F20 C61 F19 107.69(13) . . ?
F20 C61 F21 105.55(11) . . ?
F20 C61 C60 113.06(11) . . ?
F21 C61 C60 111.60(12) . . ?
C60 C62 H62 121.1 . . ?
C60 C62 C63 117.89(11) . . ?
C63 C62 H62 121.1 . . ?
C62 C63 C64 118.91(11) . . ?
C62 C63 C65 120.81(11) . . ?
C65 C63 C64 120.27(11) . . ?
F22 C64 F24 103.0(6) . . ?
F22 C64 C63 114.7(4) . . ?
F23 C64 F22 107.2(6) . . ?
F23 C64 F24 105.7(5) . . ?
F23 C64 C63 113.4(3) . . ?
F24 C64 C63 112.0(5) . . ?
F22B C64 C63 112.3(8) . . ?
F22B C64 F23B 111.9(10) . . ?
F22B C64 F24B 106.9(10) . . ?
F23B C64 C63 114.3(6) . . ?
F23B C64 F24B 101.7(9) . . ?
F24A C64 C63 115.2(8) . . ?
F24A C64 F23A 105.8(10) . . ?
F24A C64 F22A 109.8(12) . . ?
F23A C64 C63 106.9(5) . . ?
F22A C64 C63 114.9(9) . . ?
F22A C64 F23A 102.9(12) . . ?
F24B C64 C63 108.9(8) . . ?
C58 C65 H65 118.8 . . ?
C63 C65 C58 122.39(11) . . ?
C63 C65 H65 118.8 . . ?
C34 B2 C58 110.49(9) . . ?
C42 B2 C34 108.08(8) . . ?
C42 B2 C58 109.32(8) . . ?
C50 B2 C34 109.89(8) . . ?
C50 B2 C42 109.48(9) . . ?
C50 B2 C58 109.55(8) . . ?
C12 N1 C19 113.69(10) . . ?
C12 N1 C22 126.41(10) . . ?
C22 N1 C19 119.66(9) . . ?
C2 C1 C3 116.18(10) . 2_576 ?
C2 C1 B1 118.17(10) . . ?
C3 C1 B1 125.65(10) 2_576 . ?
C1 C2 H2 117.3 . . ?
C1 C2 C3 125.43(10) . . ?
C3 C2 H2 117.3 . . ?
C1 C3 C4 126.41(11) 2_576 . ?
C2 C3 C1 118.37(10) . 2_576 ?
C2 C3 C4 115.14(10) . . ?
C3 C4 H4 114.7 . . ?
C5 C4 C3 130.69(12) . . ?
C5 C4 H4 114.7 . . ?
C4 C5 H5 113.8 . . ?
C4 C5 C6 132.32(12) . . ?
C6 C5 H5 113.8 . . ?
C7 C6 C5 114.69(11) . . ?
C7 C6 C11 119.12(12) . . ?
C11 C6 C5 126.05(11) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.28(12) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.61(12) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.89(12) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 118.2 . . ?
C9 C10 C11 123.52(12) . . ?
C11 C10 H10 118.2 . . ?
C6 C11 B1 125.50(10) . 2_576 ?
C10 C11 C6 116.50(11) . . ?
C10 C11 B1 117.88(10) . 2_576 ?
N1 C12 C13 110.11(10) . . ?
N1 C12 B1 120.16(10) . . ?
C13 C12 B1 129.30(9) . . ?
C12 C13 C16 110.29(9) . . ?
C14 C13 C12 116.00(9) . . ?
C14 C13 C16 107.53(9) . . ?
C18 C13 C12 99.58(9) . . ?
C18 C13 C14 111.33(10) . . ?
C18 C13 C16 112.07(9) . . ?
C13 C14 H14A 108.0 . . ?
C13 C14 H14B 108.0 . . ?
H14A C14 H14B 107.2 . . ?
C15 C14 C13 117.30(10) . . ?
C15 C14 H14A 108.0 . . ?
C15 C14 H14B 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 108.6 . . ?
C13 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 C13 114.46(10) . . ?
C17 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
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 . . ?
C13 C18 H18A 110.4 . . ?
C13 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
C19 C18 C13 106.60(9) . . ?
C19 C18 H18A 110.4 . . ?
C19 C18 H18B 110.4 . . ?
C18 C19 N1 99.11(9) . . ?
C20 C19 N1 111.46(11) . . ?
C20 C19 C18 112.50(11) . . ?
C20 C19 C21 108.03(11) . . ?
C21 C19 N1 110.42(10) . . ?
C21 C19 C18 115.15(11) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N1 120.07(11) . . ?
C23 C22 C30 121.71(11) . . ?
C30 C22 N1 117.91(11) . . ?
C22 C23 C24 126.50(11) . . ?
C27 C23 C22 117.15(12) . . ?
C27 C23 C24 116.16(11) . . ?
C23 C24 H24 108.6 . . ?
C23 C24 C25 113.78(11) . . ?
C23 C24 C26 109.20(11) . . ?
C25 C24 H24 108.6 . . ?
C26 C24 H24 108.6 . . ?
C26 C24 C25 108.03(12) . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 119.0 . . ?
C28 C27 C23 122.03(13) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.67(13) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.09(13) . . ?
C30 C29 H29 119.0 . . ?
C22 C30 C31 126.05(11) . . ?
C29 C30 C22 117.21(12) . . ?
C29 C30 C31 116.61(12) . . ?
C30 C31 H31 108.4 . . ?
C30 C31 C32 114.05(12) . . ?
C30 C31 C33 109.31(13) . . ?
C32 C31 H31 108.4 . . ?
C32 C31 C33 108.28(12) . . ?
C33 C31 H31 108.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 B1 C12 120.34(10) . . ?
C11 B1 C1 126.07(10) 2_576 . ?
C11 B1 C12 113.42(10) 2_576 . ?

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
C34 C35 C36 C37 -179.20(12) . . . . ?
C34 C35 C36 C38 -0.98(19) . . . . ?
C35 C34 C41 C39 1.35(16) . . . . ?
C35 C34 B2 C42 152.86(10) . . . . ?
C35 C34 B2 C50 -87.73(12) . . . . ?
C35 C34 B2 C58 33.28(14) . . . . ?
C35 C36 C37 F1 -165.90(15) . . . . ?
C35 C36 C37 F2 -45.23(18) . . . . ?
C35 C36 C37 F3 73.64(18) . . . . ?
C35 C36 C38 C39 0.70(18) . . . . ?
C36 C38 C39 C40 -178.53(11) . . . . ?
C36 C38 C39 C41 0.57(17) . . . . ?
C37 C36 C38 C39 178.91(12) . . . . ?
C38 C36 C37 F1 15.9(2) . . . . ?
C38 C36 C37 F2 136.53(14) . . . . ?
C38 C36 C37 F3 -104.60(16) . . . . ?
C38 C39 C40 F4 46.41(14) . . . . ?
C38 C39 C40 F5 167.10(11) . . . . ?
C38 C39 C40 F6 -71.76(15) . . . . ?
C38 C39 C41 C34 -1.66(17) . . . . ?
C40 C39 C41 C34 177.41(10) . . . . ?
C41 C34 C35 C36 -0.05(17) . . . . ?
C41 C34 B2 C42 -31.37(13) . . . . ?
C41 C34 B2 C50 88.04(12) . . . . ?
C41 C34 B2 C58 -150.95(10) . . . . ?
C41 C39 C40 F4 -132.68(11) . . . . ?
C41 C39 C40 F5 -11.99(16) . . . . ?
C41 C39 C40 F6 109.14(13) . . . . ?
C42 C43 C44 C45 179.04(11) . . . . ?
C42 C43 C44 C46 0.23(17) . . . . ?
C43 C42 C49 C47 1.69(17) . . . . ?
C43 C42 B2 C34 -91.93(11) . . . . ?
C43 C42 B2 C50 148.40(10) . . . . ?
C43 C42 B2 C58 28.38(13) . . . . ?
C43 C44 C45 F7 19.6(12) . . . . ?
C43 C44 C45 F8 135.0(13) . . . . ?
C43 C44 C45 F9 -104.2(13) . . . . ?
C43 C44 C45 F8A 165.1(13) . . . . ?
C43 C44 C45 F9A -85.5(7) . . . . ?
C43 C44 C45 F9B -124.1(13) . . . . ?
C43 C44 C45 F8B 120.4(9) . . . . ?
C43 C44 C45 F7A 19.8(15) . . . . ?
C43 C44 C45 F7B 10.3(9) . . . . ?
C43 C44 C46 C47 0.78(18) . . . . ?
C44 C46 C47 C48 178.41(13) . . . . ?
C44 C46 C47 C49 -0.52(19) . . . . ?
C45 C44 C46 C47 -178.06(12) . . . . ?
C46 C44 C45 F7 -161.6(12) . . . . ?
C46 C44 C45 F8 -46.1(13) . . . . ?
C46 C44 C45 F9 74.7(13) . . . . ?
C46 C44 C45 F8A -16.0(13) . . . . ?
C46 C44 C45 F9A 93.4(7) . . . . ?
C46 C44 C45 F9B 54.7(13) . . . . ?
C46 C44 C45 F8B -60.8(9) . . . . ?
C46 C44 C45 F7A -161.4(15) . . . . ?
C46 C44 C45 F7B -170.9(9) . . . . ?
C46 C47 C48 F10 12.1(2) . . . . ?
C46 C47 C48 F11 136.77(14) . . . . ?
C46 C47 C48 F12 -105.55(15) . . . . ?
C46 C47 C49 C42 -0.76(19) . . . . ?
C48 C47 C49 C42 -179.70(12) . . . . ?
C49 C42 C43 C44 -1.43(16) . . . . ?
C49 C42 B2 C34 83.47(12) . . . . ?
C49 C42 B2 C50 -36.21(13) . . . . ?
C49 C42 B2 C58 -156.22(10) . . . . ?
C49 C47 C48 F10 -168.97(15) . . . . ?
C49 C47 C48 F11 -44.3(2) . . . . ?
C49 C47 C48 F12 73.40(17) . . . . ?
C50 C51 C52 C53 177.54(11) . . . . ?
C50 C51 C52 C54 -1.00(18) . . . . ?
C51 C50 C57 C55 0.20(16) . . . . ?
C51 C50 B2 C34 -161.11(10) . . . . ?
C51 C50 B2 C42 -42.55(13) . . . . ?
C51 C50 B2 C58 77.32(12) . . . . ?
C51 C52 C53 F13 38.65(16) . . . . ?
C51 C52 C53 F14 159.77(12) . . . . ?
C51 C52 C53 F15 -79.67(16) . . . . ?
C51 C52 C54 C55 0.13(18) . . . . ?
C52 C54 C55 C56 178.58(11) . . . . ?
C52 C54 C55 C57 0.86(18) . . . . ?
C53 C52 C54 C55 -178.38(12) . . . . ?
C54 C52 C53 F13 -142.81(12) . . . . ?
C54 C52 C53 F14 -21.69(19) . . . . ?
C54 C52 C53 F15 98.87(14) . . . . ?
C54 C55 C56 F16 45.38(17) . . . . ?
C54 C55 C56 F17 166.62(12) . . . . ?
C54 C55 C56 F18 -73.52(15) . . . . ?
C54 C55 C57 C50 -1.05(18) . . . . ?
C56 C55 C57 C50 -178.70(11) . . . . ?
C57 C50 C51 C52 0.81(16) . . . . ?
C57 C50 B2 C34 19.94(14) . . . . ?
C57 C50 B2 C42 138.50(10) . . . . ?
C57 C50 B2 C58 -101.63(12) . . . . ?
C57 C55 C56 F16 -136.90(12) . . . . ?
C57 C55 C56 F17 -15.66(18) . . . . ?
C57 C55 C56 F18 104.20(14) . . . . ?
C58 C59 C60 C61 177.25(11) . . . . ?
C58 C59 C60 C62 -2.02(18) . . . . ?
C59 C58 C65 C63 -0.39(17) . . . . ?
C59 C58 B2 C34 -147.28(10) . . . . ?
C59 C58 B2 C42 93.90(12) . . . . ?
C59 C58 B2 C50 -26.07(14) . . . . ?
C59 C60 C61 F19 0.61(18) . . . . ?
C59 C60 C61 F20 123.34(14) . . . . ?
C59 C60 C61 F21 -117.85(13) . . . . ?
C59 C60 C62 C63 0.17(18) . . . . ?
C60 C62 C63 C64 -178.38(13) . . . . ?
C60 C62 C63 C65 1.48(18) . . . . ?
C61 C60 C62 C63 -179.12(12) . . . . ?
C62 C60 C61 F19 179.90(12) . . . . ?
C62 C60 C61 F20 -57.38(17) . . . . ?
C62 C60 C61 F21 61.44(16) . . . . ?
C62 C63 C64 F22 171.7(7) . . . . ?
C62 C63 C64 F23 48.1(9) . . . . ?
C62 C63 C64 F24 -71.4(8) . . . . ?
C62 C63 C64 F22B 141.4(18) . . . . ?
C62 C63 C64 F23B 12.6(15) . . . . ?
C62 C63 C64 F24A -42.4(15) . . . . ?
C62 C63 C64 F23A 74.9(12) . . . . ?
C62 C63 C64 F22A -171.6(14) . . . . ?
C62 C63 C64 F24B -100.4(16) . . . . ?
C62 C63 C65 C58 -1.38(19) . . . . ?
C64 C63 C65 C58 178.47(12) . . . . ?
C65 C58 C59 C60 2.06(16) . . . . ?
C65 C58 B2 C34 36.62(14) . . . . ?
C65 C58 B2 C42 -82.20(12) . . . . ?
C65 C58 B2 C50 157.83(10) . . . . ?
C65 C63 C64 F22 -8.1(7) . . . . ?
C65 C63 C64 F23 -131.8(9) . . . . ?
C65 C63 C64 F24 108.8(8) . . . . ?
C65 C63 C64 F22B -38.4(18) . . . . ?
C65 C63 C64 F23B -167.3(15) . . . . ?
C65 C63 C64 F24A 137.8(15) . . . . ?
C65 C63 C64 F23A -105.0(12) . . . . ?
C65 C63 C64 F22A 8.6(14) . . . . ?
C65 C63 C64 F24B 79.8(16) . . . . ?
B2 C34 C35 C36 176.01(11) . . . . ?
B2 C34 C41 C39 -174.69(10) . . . . ?
B2 C42 C43 C44 174.21(10) . . . . ?
B2 C42 C49 C47 -173.99(11) . . . . ?
B2 C50 C51 C52 -178.23(10) . . . . ?
B2 C50 C57 C55 179.20(10) . . . . ?
B2 C58 C59 C60 -174.28(10) . . . . ?
B2 C58 C65 C63 175.97(11) . . . . ?
N1 C12 C13 C14 142.96(10) . . . . ?
N1 C12 C13 C16 -94.51(11) . . . . ?
N1 C12 C13 C18 23.44(12) . . . . ?
N1 C12 B1 C1 102.14(13) . . . . ?
N1 C12 B1 C11 -82.30(13) . . . 2_576 ?
N1 C22 C23 C24 -14.68(19) . . . . ?
N1 C22 C23 C27 170.53(11) . . . . ?
N1 C22 C30 C29 -169.37(12) . . . . ?
N1 C22 C30 C31 14.95(19) . . . . ?
C1 C2 C3 C1 -1.5(2) . . . 2_576 ?
C1 C2 C3 C4 175.33(12) . . . . ?
C1 C3 C4 C5 16.6(2) 2_576 . . . ?
C2 C1 B1 C11 -152.49(11) . . . 2_576 ?
C2 C1 B1 C12 22.48(16) . . . . ?
C2 C3 C4 C5 -160.00(14) . . . . ?
C3 C1 C2 C3 1.5(2) 2_576 . . . ?
C3 C1 B1 C11 27.85(18) 2_576 . . 2_576 ?
C3 C1 B1 C12 -157.19(11) 2_576 . . . ?
C3 C4 C5 C6 -5.5(3) . . . . ?
C4 C5 C6 C7 166.68(15) . . . . ?
C4 C5 C6 C11 -17.7(2) . . . . ?
C5 C6 C7 C8 176.58(13) . . . . ?
C5 C6 C11 C10 -173.52(12) . . . . ?
C5 C6 C11 B1 10.72(19) . . . 2_576 ?
C6 C7 C8 C9 -2.3(2) . . . . ?
C7 C6 C11 C10 1.94(17) . . . . ?
C7 C6 C11 B1 -173.81(11) . . . 2_576 ?
C7 C8 C9 C10 1.3(2) . . . . ?
C8 C9 C10 C11 1.43(19) . . . . ?
C9 C10 C11 C6 -3.02(18) . . . . ?
C9 C10 C11 B1 173.07(11) . . . 2_576 ?
C11 C6 C7 C8 0.6(2) . . . . ?
C12 N1 C19 C18 -15.27(13) . . . . ?
C12 N1 C19 C20 -133.92(12) . . . . ?
C12 N1 C19 C21 105.99(12) . . . . ?
C12 N1 C22 C23 105.37(14) . . . . ?
C12 N1 C22 C30 -80.89(15) . . . . ?
C12 C13 C14 C15 56.20(14) . . . . ?
C12 C13 C16 C17 152.08(10) . . . . ?
C12 C13 C18 C19 -32.61(12) . . . . ?
C13 C12 B1 C1 -86.23(14) . . . . ?
C13 C12 B1 C11 89.34(14) . . . 2_576 ?
C13 C18 C19 N1 29.53(12) . . . . ?
C13 C18 C19 C20 147.40(11) . . . . ?
C13 C18 C19 C21 -88.22(13) . . . . ?
C14 C13 C16 C17 -80.55(13) . . . . ?
C14 C13 C18 C19 -155.51(10) . . . . ?
C16 C13 C14 C15 -67.77(13) . . . . ?
C16 C13 C18 C19 84.00(12) . . . . ?
C18 C13 C14 C15 169.11(11) . . . . ?
C18 C13 C16 C17 42.12(14) . . . . ?
C19 N1 C12 C13 -5.38(13) . . . . ?
C19 N1 C12 B1 167.73(10) . . . . ?
C19 N1 C22 C23 -80.61(14) . . . . ?
C19 N1 C22 C30 93.13(14) . . . . ?
C22 N1 C12 C13 168.95(10) . . . . ?
C22 N1 C12 B1 -17.94(17) . . . . ?
C22 N1 C19 C18 169.98(10) . . . . ?
C22 N1 C19 C20 51.33(15) . . . . ?
C22 N1 C19 C21 -68.76(14) . . . . ?
C22 C23 C24 C25 127.24(14) . . . . ?
C22 C23 C24 C26 -111.98(14) . . . . ?
C22 C23 C27 C28 -0.7(2) . . . . ?
C22 C30 C31 C32 -118.52(15) . . . . ?
C22 C30 C31 C33 120.12(14) . . . . ?
C23 C22 C30 C29 4.26(19) . . . . ?
C23 C22 C30 C31 -171.42(13) . . . . ?
C23 C27 C28 C29 2.9(2) . . . . ?
C24 C23 C27 C28 -176.00(14) . . . . ?
C27 C23 C24 C25 -57.92(17) . . . . ?
C27 C23 C24 C26 62.85(15) . . . . ?
C27 C28 C29 C30 -1.5(2) . . . . ?
C28 C29 C30 C22 -2.0(2) . . . . ?
C28 C29 C30 C31 174.08(14) . . . . ?
C29 C30 C31 C32 65.78(18) . . . . ?
C29 C30 C31 C33 -55.59(16) . . . . ?
C30 C22 C23 C24 171.83(12) . . . . ?
C30 C22 C23 C27 -2.97(19) . . . . ?
B1 C1 C2 C3 -178.18(11) . . . . ?
B1 C12 C13 C14 -29.34(16) . . . . ?
B1 C12 C13 C16 93.19(13) . . . . ?
B1 C12 C13 C18 -148.86(11) . . . . ?

