# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1986779'
loop_
_audit_author_name
_audit_author_address
'Qing Ye'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H40 B Br N2, C12 H30 Li O6'
_chemical_formula_sum            'C48 H70 B Br Li N2 O6'
_chemical_formula_weight         868.71

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.9156(7)
_cell_length_b                   19.1434(11)
_cell_length_c                   19.3790(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4791.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9819
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.36
_exptl_crystal_colour            'clear yellowish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       block
_exptl_crystal_F_000             1851.978
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.094
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1464 before and 0.0890 after correction. The Ratio of minimum to maximum transmission is 0.8966. The λ/2 correction factor is Not present.'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            107696
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.102
_diffrn_reflns_theta_max         26.409
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9812
_reflns_number_gt                8722
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3486 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9812
_refine_ls_number_parameters     546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   0.746
_refine_ls_restrained_S_all      0.746
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.00928(2) 0.38988(2) 0.81166(2) 0.02938(10) Uani 1 1 d . . . . .
N1 N 0.79455(19) 0.33470(12) 0.83371(12) 0.0191(5) Uani 1 1 d . . . . .
B1 B 0.8856(3) 0.33615(17) 0.79281(18) 0.0207(7) Uani 1 1 d . . . . .
O1 O 0.40399(18) 0.35610(11) 0.58643(12) 0.0286(5) Uani 1 1 d . . . . .
C1 C 0.4347(2) 0.25207(16) 0.81683(18) 0.0265(7) Uani 1 1 d . . . . .
H1 H 0.374197 0.261047 0.843290 0.032 Uiso 1 1 calc R U . . .
O2 O 0.53627(17) 0.45149(12) 0.63836(11) 0.0274(5) Uani 1 1 d . . . . .
N2 N 0.87295(18) 0.29318(12) 0.73385(13) 0.0184(5) Uani 1 1 d . . . . .
C2 C 0.4258(2) 0.20909(17) 0.75917(18) 0.0272(7) Uani 1 1 d . . . . .
H2 H 0.361117 0.188246 0.748093 0.033 Uiso 1 1 calc R U . . .
C3 C 0.5146(2) 0.19644(14) 0.71658(15) 0.0214(6) Uani 1 1 d . . . . .
O3 O 0.43929(17) 0.49343(12) 0.49981(12) 0.0286(5) Uani 1 1 d . . . . .
O4 O 0.24214(17) 0.45764(11) 0.53067(12) 0.0277(5) Uani 1 1 d . . . . .
C4 C 0.5191(3) 0.15575(15) 0.65477(17) 0.0259(7) Uani 1 1 d . . . . .
H4 H 0.459197 0.131675 0.639215 0.031 Uiso 1 1 calc R U . . .
C5 C 0.6108(3) 0.15115(16) 0.61721(17) 0.0261(7) Uani 1 1 d . . . . .
H5 H 0.611425 0.123846 0.576279 0.031 Uiso 1 1 calc R U . . .
O5 O 0.3414(2) 0.55854(12) 0.63334(14) 0.0369(6) Uani 1 1 d . . . . .
O6 O 0.3110(2) 0.44046(14) 0.69859(14) 0.0407(6) Uani 1 1 d . . . . .
C6 C 0.7021(2) 0.18502(15) 0.63715(16) 0.0221(6) Uani 1 1 d . . . . .
H6 H 0.763291 0.181137 0.610179 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7011(2) 0.22510(14) 0.69837(15) 0.0189(6) Uani 1 1 d . . . . .
C8 C 0.6067(2) 0.22888(14) 0.73680(15) 0.0186(6) Uani 1 1 d . . . . .
C9 C 0.6170(2) 0.27090(14) 0.79767(15) 0.0186(6) Uani 1 1 d . . . . .
C10 C 0.5274(2) 0.28265(16) 0.83791(15) 0.0223(6) Uani 1 1 d . . . . .
H10 H 0.530272 0.310693 0.878313 0.027 Uiso 1 1 calc R U . . .
C11 C 0.7240(2) 0.29097(14) 0.79737(14) 0.0178(6) Uani 1 1 d . . . . .
C13 C 0.9411(2) 0.28028(15) 0.67687(15) 0.0199(6) Uani 1 1 d . . . . .
C14 C 0.9304(2) 0.32036(16) 0.61717(17) 0.0238(6) Uani 1 1 d . . . . .
C15 C 0.9997(3) 0.30869(17) 0.56336(16) 0.0289(7) Uani 1 1 d . . . . .
H15 H 0.994582 0.335816 0.522451 0.035 Uiso 1 1 calc R U . . .
C16 C 1.0759(2) 0.25835(19) 0.56851(18) 0.0312(8) Uani 1 1 d . . . . .
H16 H 1.123053 0.251649 0.531465 0.037 Uiso 1 1 calc R U . . .
C17 C 1.0841(2) 0.21765(18) 0.62710(18) 0.0293(7) Uani 1 1 d . . . . .
H17 H 1.136207 0.182760 0.629866 0.035 Uiso 1 1 calc R U . . .
C18 C 1.0160(2) 0.22751(16) 0.68245(16) 0.0256(6) Uani 1 1 d . . . . .
C19 C 1.0214(3) 0.18076(19) 0.74581(19) 0.0352(8) Uani 1 1 d . . . . .
H19 H 0.973569 0.200348 0.781493 0.042 Uiso 1 1 calc R U . . .
C12 C 0.7716(2) 0.26565(15) 0.73831(15) 0.0180(6) Uani 1 1 d . . . . .
C20 C 1.1296(4) 0.1777(3) 0.7767(3) 0.0618(13) Uani 1 1 d . . . . .
H20A H 1.177171 0.156378 0.743476 0.093 Uiso 1 1 calc R U . . .
H20B H 1.128145 0.149679 0.819029 0.093 Uiso 1 1 calc R U . . .
H20C H 1.153024 0.225140 0.787598 0.093 Uiso 1 1 calc R U . . .
C22 C 0.8460(3) 0.37516(18) 0.61209(18) 0.0309(7) Uani 1 1 d . . . . .
H22 H 0.791943 0.362892 0.646969 0.037 Uiso 1 1 calc R U . . .
C21 C 0.9843(4) 0.1065(2) 0.7280(3) 0.0584(12) Uani 1 1 d . . . . .
H21A H 0.915483 0.108877 0.706830 0.088 Uiso 1 1 calc R U . . .
H21B H 0.980750 0.078466 0.770273 0.088 Uiso 1 1 calc R U . . .
H21C H 1.032994 0.084898 0.695661 0.088 Uiso 1 1 calc R U . . .
C29 C 0.8300(3) 0.33479(18) 1.02427(17) 0.0324(8) Uani 1 1 d . . . . .
H29 H 0.870083 0.311682 1.058451 0.039 Uiso 1 1 calc R U . . .
C28 C 0.7627(3) 0.38676(19) 1.04363(16) 0.0335(8) Uani 1 1 d . . . . .
H28 H 0.755592 0.398613 1.090998 0.040 Uiso 1 1 calc R U . . .
C24 C 0.7932(3) 0.3757(2) 0.5413(2) 0.0423(9) Uani 1 1 d . . . . .
H24A H 0.843765 0.388457 0.505765 0.063 Uiso 1 1 calc R U . . .
H24B H 0.736618 0.409841 0.541456 0.063 Uiso 1 1 calc R U . . .
H24C H 0.765303 0.329162 0.531343 0.063 Uiso 1 1 calc R U . . .
C23 C 0.8865(3) 0.44793(19) 0.63043(19) 0.0380(8) Uani 1 1 d . . . . .
H23A H 0.937951 0.462490 0.596169 0.057 Uiso 1 1 calc R U . . .
H23B H 0.918576 0.446719 0.676232 0.057 Uiso 1 1 calc R U . . .
H23C H 0.828815 0.481206 0.630624 0.057 Uiso 1 1 calc R U . . .
C27 C 0.7049(3) 0.42203(18) 0.99434(16) 0.0289(7) Uani 1 1 d . . . . .
H27 H 0.658058 0.457565 1.008282 0.035 Uiso 1 1 calc R U . . .
C26 C 0.7151(2) 0.40584(16) 0.92467(16) 0.0221(6) Uani 1 1 d . . . . .
C25 C 0.7824(3) 0.35247(15) 0.90540(15) 0.0210(6) Uani 1 1 d . . . . .
C30 C 0.8405(3) 0.31532(17) 0.95503(17) 0.0277(7) Uani 1 1 d . . . . .
C31 C 0.9117(3) 0.25421(19) 0.9377(2) 0.0391(9) Uani 1 1 d . . . . .
H31 H 0.912218 0.248463 0.886437 0.047 Uiso 1 1 calc R U . . .
C32 C 0.8702(4) 0.1862(2) 0.9694(3) 0.0592(14) Uani 1 1 d . . . . .
H32A H 0.799047 0.178356 0.953708 0.089 Uiso 1 1 calc R U . . .
H32B H 0.871180 0.189936 1.019871 0.089 Uiso 1 1 calc R U . . .
H32C H 0.913911 0.147032 0.954969 0.089 Uiso 1 1 calc R U . . .
C33 C 1.0235(3) 0.2667(2) 0.9612(2) 0.0480(10) Uani 1 1 d . . . . .
H33A H 1.067594 0.228613 0.944661 0.072 Uiso 1 1 calc R U . . .
H33B H 1.025994 0.268442 1.011764 0.072 Uiso 1 1 calc R U . . .
H33C H 1.048360 0.311164 0.942364 0.072 Uiso 1 1 calc R U . . .
C35 C 0.7253(3) 0.51062(16) 0.84859(18) 0.0290(7) Uani 1 1 d . . . . .
H35A H 0.790243 0.493271 0.828772 0.043 Uiso 1 1 calc R U . . .
H35B H 0.740579 0.539637 0.888990 0.043 Uiso 1 1 calc R U . . .
H35C H 0.688465 0.538569 0.814076 0.043 Uiso 1 1 calc R U . . .
C34 C 0.6575(2) 0.44850(16) 0.87041(16) 0.0228(6) Uani 1 1 d . . . . .
H34 H 0.647189 0.418072 0.829031 0.027 Uiso 1 1 calc R U . . .
C36 C 0.5510(3) 0.47355(18) 0.89433(19) 0.0318(8) Uani 1 1 d . . . . .
H36A H 0.513964 0.494424 0.855313 0.048 Uiso 1 1 calc R U . . .
H36B H 0.559430 0.508477 0.930869 0.048 Uiso 1 1 calc R U . . .
H36C H 0.511367 0.433794 0.912141 0.048 Uiso 1 1 calc R U . . .
C37 C 0.5792(3) 0.4966(2) 0.6889(2) 0.0396(8) Uani 1 1 d . . . . .
H37A H 0.652296 0.484844 0.696010 0.059 Uiso 1 1 calc R U . . .
H37B H 0.541460 0.491134 0.732401 0.059 Uiso 1 1 calc R U . . .
H37C H 0.573642 0.545144 0.673131 0.059 Uiso 1 1 calc R U . . .
C38 C 0.5465(3) 0.37962(18) 0.65817(17) 0.0297(7) Uani 1 1 d . . . . .
H38A H 0.504734 0.370052 0.699943 0.036 Uiso 1 1 calc R U . . .
H38B H 0.619817 0.368630 0.668449 0.036 Uiso 1 1 calc R U . . .
C39 C 0.5093(3) 0.33649(17) 0.59960(17) 0.0292(7) Uani 1 1 d . . . . .
H39A H 0.552366 0.345003 0.558198 0.035 Uiso 1 1 calc R U . . .
H39B H 0.513339 0.286260 0.611427 0.035 Uiso 1 1 calc R U . . .
C40 C 0.3542(3) 0.30898(19) 0.5407(2) 0.0450(10) Uani 1 1 d . . . . .
H40A H 0.283804 0.325485 0.531164 0.068 Uiso 1 1 calc R U . . .
H40B H 0.351061 0.262552 0.561912 0.068 Uiso 1 1 calc R U . . .
H40C H 0.393293 0.306341 0.497443 0.068 Uiso 1 1 calc R U . . .
C41 C 0.5430(3) 0.4860(2) 0.47635(19) 0.0329(8) Uani 1 1 d . . . . .
H41A H 0.552149 0.439573 0.455893 0.049 Uiso 1 1 calc R U . . .
H41B H 0.590613 0.491429 0.515377 0.049 Uiso 1 1 calc R U . . .
H41C H 0.557846 0.521820 0.441611 0.049 Uiso 1 1 calc R U . . .
C42 C 0.3671(3) 0.4823(2) 0.44569(18) 0.0358(8) Uani 1 1 d . . . . .
H42A H 0.368585 0.432765 0.430922 0.043 Uiso 1 1 calc R U . . .
H42B H 0.384580 0.511915 0.405499 0.043 Uiso 1 1 calc R U . . .
C43 C 0.2620(3) 0.5007(2) 0.4725(2) 0.0366(8) Uani 1 1 d . . . . .
H43A H 0.259861 0.550601 0.485997 0.044 Uiso 1 1 calc R U . . .
H43B H 0.209026 0.492713 0.436431 0.044 Uiso 1 1 calc R U . . .
C44 C 0.1426(3) 0.47088(19) 0.5594(2) 0.0345(8) Uani 1 1 d . . . . .
H44A H 0.140560 0.518502 0.577951 0.052 Uiso 1 1 calc R U . . .
H44B H 0.129037 0.437450 0.596658 0.052 Uiso 1 1 calc R U . . .
H44C H 0.089732 0.465807 0.523523 0.052 Uiso 1 1 calc R U . . .
C45 C 0.3917(3) 0.62016(19) 0.6094(2) 0.0438(9) Uani 1 1 d . . . . .
H45A H 0.413207 0.613604 0.561294 0.066 Uiso 1 1 calc R U . . .
H45B H 0.452667 0.629548 0.637974 0.066 Uiso 1 1 calc R U . . .
H45C H 0.343739 0.659732 0.612281 0.066 Uiso 1 1 calc R U . . .
C46 C 0.3160(3) 0.5633(2) 0.7051(2) 0.0482(11) Uani 1 1 d . . . . .
H46A H 0.273316 0.605365 0.713674 0.058 Uiso 1 1 calc R U . . .
H46B H 0.380064 0.567022 0.732943 0.058 Uiso 1 1 calc R U . . .
C47 C 0.2574(3) 0.4991(2) 0.7248(2) 0.0462(10) Uani 1 1 d . . . . .
H47A H 0.251889 0.495884 0.775666 0.055 Uiso 1 1 calc R U . . .
H47B H 0.186569 0.500908 0.705329 0.055 Uiso 1 1 calc R U . . .
C48 C 0.2655(4) 0.3756(2) 0.7199(2) 0.0533(12) Uani 1 1 d . . . . .
H48A H 0.196423 0.371095 0.699459 0.080 Uiso 1 1 calc R U . . .
H48B H 0.259743 0.374758 0.770351 0.080 Uiso 1 1 calc R U . . .
H48C H 0.309137 0.336761 0.704570 0.080 Uiso 1 1 calc R U . . .
Li1N Li 0.3802(4) 0.4606(3) 0.5982(3) 0.0275(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 B1 1.934(3) . ?
N1 B1 1.419(4) . ?
N1 C11 1.423(4) . ?
N1 C25 1.439(4) . ?
B1 N2 1.418(4) . ?
O1 C40 1.419(4) . ?
O1 C39 1.433(4) . ?
O1 Li1N 2.037(6) . ?
C1 C2 1.392(5) . ?
C1 C10 1.394(4) . ?
C1 H1 0.9500 . ?
O2 C37 1.419(4) . ?
O2 C38 1.435(4) . ?
O2 Li1N 2.168(6) . ?
N2 C12 1.414(4) . ?
N2 C13 1.434(4) . ?
C2 C3 1.434(4) . ?
C2 H2 0.9500 . ?
C3 C8 1.399(4) . ?
C3 C4 1.430(4) . ?
O3 C42 1.420(4) . ?
O3 C41 1.422(4) . ?
O3 Li1N 2.147(6) . ?
O4 C43 1.421(4) . ?
O4 C44 1.424(4) . ?
O4 Li1N 2.212(6) . ?
C4 C5 1.393(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(4) . ?
C5 H5 0.9500 . ?
O5 C45 1.425(5) . ?
O5 C46 1.431(5) . ?
O5 Li1N 2.056(6) . ?
O6 C47 1.414(5) . ?
O6 C48 1.434(5) . ?
O6 Li1N 2.176(6) . ?
C6 C7 1.413(4) . ?
C6 H6 0.9500 . ?
C7 C12 1.425(4) . ?
C7 C8 1.430(4) . ?
C8 C9 1.434(4) . ?
C9 C10 1.413(4) . ?
C9 C11 1.435(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(4) . ?
C13 C14 1.395(4) . ?
C13 C18 1.402(4) . ?
C14 C15 1.393(4) . ?
C14 C22 1.516(5) . ?
C15 C16 1.381(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.521(5) . ?
C19 C20 1.521(5) . ?
C19 C21 1.539(6) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.530(5) . ?
C22 C24 1.533(5) . ?
C22 H22 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C29 C28 1.374(5) . ?
C29 C30 1.399(5) . ?
C29 H29 0.9500 . ?
C28 C27 1.387(5) . ?
C28 H28 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C27 C26 1.391(4) . ?
C27 H27 0.9500 . ?
C26 C25 1.393(4) . ?
C26 C34 1.525(4) . ?
C25 C30 1.412(4) . ?
C30 C31 1.526(5) . ?
C31 C33 1.533(6) . ?
C31 C32 1.536(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 C34 1.536(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 C36 1.529(4) . ?
C34 H34 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.484(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.496(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.493(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
B1 N1 C11 105.4(2) . . ?
B1 N1 C25 128.7(3) . . ?
C11 N1 C25 123.2(2) . . ?
N2 B1 N1 110.1(3) . . ?
N2 B1 Br1 123.8(2) . . ?
N1 B1 Br1 126.1(2) . . ?
C40 O1 C39 112.0(3) . . ?
C40 O1 Li1N 128.8(3) . . ?
C39 O1 Li1N 112.4(2) . . ?
C2 C1 C10 123.7(3) . . ?
C2 C1 H1 118.2 . . ?
C10 C1 H1 118.2 . . ?
C37 O2 C38 111.3(3) . . ?
C37 O2 Li1N 124.2(2) . . ?
C38 O2 Li1N 105.0(2) . . ?
C12 N2 B1 105.9(2) . . ?
C12 N2 C13 123.5(2) . . ?
B1 N2 C13 130.5(3) . . ?
C1 C2 C3 119.7(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C8 C3 C4 116.2(3) . . ?
C8 C3 C2 116.4(3) . . ?
C4 C3 C2 127.4(3) . . ?
C42 O3 C41 111.6(3) . . ?
C42 O3 Li1N 112.2(2) . . ?
C41 O3 Li1N 126.1(2) . . ?
C43 O4 C44 111.7(3) . . ?
C43 O4 Li1N 108.0(2) . . ?
C44 O4 Li1N 119.4(2) . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 122.9(3) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C45 O5 C46 111.6(3) . . ?
C45 O5 Li1N 122.4(3) . . ?
C46 O5 Li1N 115.9(3) . . ?
C47 O6 C48 112.5(3) . . ?
C47 O6 Li1N 112.4(3) . . ?
C48 O6 Li1N 125.4(3) . . ?
C5 C6 C7 118.4(3) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C6 C7 C12 138.2(3) . . ?
C6 C7 C8 118.2(3) . . ?
C12 C7 C8 103.5(2) . . ?
C3 C8 C7 123.8(3) . . ?
C3 C8 C9 123.9(3) . . ?
C7 C8 C9 112.2(3) . . ?
C10 C9 C8 117.9(3) . . ?
C10 C9 C11 138.5(3) . . ?
C8 C9 C11 103.6(2) . . ?
C1 C10 C9 118.3(3) . . ?
C1 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C12 C11 N1 109.3(2) . . ?
C12 C11 C9 109.7(3) . . ?
N1 C11 C9 140.5(3) . . ?
C14 C13 C18 121.9(3) . . ?
C14 C13 N2 118.9(3) . . ?
C18 C13 N2 119.2(3) . . ?
C15 C14 C13 117.9(3) . . ?
C15 C14 C22 121.7(3) . . ?
C13 C14 C22 120.4(3) . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 118.1(3) . . ?
C17 C18 C19 120.7(3) . . ?
C13 C18 C19 121.2(3) . . ?
C18 C19 C20 112.5(3) . . ?
C18 C19 C21 110.4(3) . . ?
C20 C19 C21 109.8(3) . . ?
C18 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
C11 C12 N2 109.3(3) . . ?
C11 C12 C7 110.9(3) . . ?
N2 C12 C7 139.6(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C22 C23 111.7(3) . . ?
C14 C22 C24 112.5(3) . . ?
C23 C22 C24 110.7(3) . . ?
C14 C22 H22 107.2 . . ?
C23 C22 H22 107.2 . . ?
C24 C22 H22 107.2 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C28 C29 C30 121.1(3) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C26 C25 118.8(3) . . ?
C27 C26 C34 120.3(3) . . ?
C25 C26 C34 120.8(3) . . ?
C26 C25 C30 121.2(3) . . ?
C26 C25 N1 120.0(3) . . ?
C30 C25 N1 118.8(3) . . ?
C29 C30 C25 117.9(3) . . ?
C29 C30 C31 118.3(3) . . ?
C25 C30 C31 123.8(3) . . ?
C30 C31 C33 112.5(3) . . ?
C30 C31 C32 110.6(4) . . ?
C33 C31 C32 110.0(3) . . ?
C30 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C26 C34 C36 113.4(3) . . ?
C26 C34 C35 109.0(3) . . ?
C36 C34 C35 110.7(3) . . ?
C26 C34 H34 107.8 . . ?
C36 C34 H34 107.8 . . ?
C35 C34 H34 107.8 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C38 C39 107.4(2) . . ?
O2 C38 H38A 110.2 . . ?
C39 C38 H38A 110.2 . . ?
O2 C38 H38B 110.2 . . ?
C39 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
O1 C39 C38 107.3(3) . . ?
O1 C39 H39A 110.2 . . ?
C38 C39 H39A 110.2 . . ?
O1 C39 H39B 110.2 . . ?
C38 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
O1 C40 H40A 109.5 . . ?
O1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C42 C43 107.7(3) . . ?
O3 C42 H42A 110.2 . . ?
C43 C42 H42A 110.2 . . ?
O3 C42 H42B 110.2 . . ?
C43 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
O4 C43 C42 107.6(3) . . ?
O4 C43 H43A 110.2 . . ?
C42 C43 H43A 110.2 . . ?
O4 C43 H43B 110.2 . . ?
C42 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?
O4 C44 H44A 109.5 . . ?
O4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O5 C45 H45A 109.5 . . ?
O5 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O5 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O5 C46 C47 108.2(3) . . ?
O5 C46 H46A 110.1 . . ?
C47 C46 H46A 110.1 . . ?
O5 C46 H46B 110.1 . . ?
C47 C46 H46B 110.1 . . ?
H46A C46 H46B 108.4 . . ?
O6 C47 C46 108.2(3) . . ?
O6 C47 H47A 110.1 . . ?
C46 C47 H47A 110.1 . . ?
O6 C47 H47B 110.1 . . ?
C46 C47 H47B 110.1 . . ?
H47A C47 H47B 108.4 . . ?
O6 C48 H48A 109.5 . . ?
O6 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O6 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 Li1N O5 165.7(3) . . ?
O1 Li1N O3 97.7(2) . . ?
O5 Li1N O3 96.6(2) . . ?
O1 Li1N O2 79.7(2) . . ?
O5 Li1N O2 100.4(2) . . ?
O3 Li1N O2 90.7(2) . . ?
O1 Li1N O6 89.3(2) . . ?
O5 Li1N O6 76.4(2) . . ?
O3 Li1N O6 172.7(3) . . ?
O2 Li1N O6 92.6(2) . . ?
O1 Li1N O4 91.7(2) . . ?
O5 Li1N O4 91.3(2) . . ?
O3 Li1N O4 76.7(2) . . ?
O2 Li1N O4 163.7(3) . . ?
O6 Li1N O4 101.1(2) . . ?

_refine_diff_density_max         0.208
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1986780'
loop_
_audit_author_name
_audit_author_address
'Qing Ye'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_audit_creation_date             2019-12-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H100 B2 N8'
_chemical_formula_sum            'C86 H100 B2 N8'
_chemical_formula_weight         1267.37
_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'
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                   17.282(2)
_cell_length_b                   30.185(4)
_cell_length_c                   18.933(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.157(3)
_cell_angle_gamma                90
_cell_volume                     9211(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9486
_cell_measurement_temperature    99.92
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0831 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.8722.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.914
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.154
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1113
_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            88147
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.774
_diffrn_reflns_theta_max         24.774
_diffrn_reflns_theta_min         2.296
_diffrn_ambient_temperature      99.92
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8095
_reflns_number_total             15742
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         15742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.045
_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)+(0.1138P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2251
_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:
 C019(H019), C18(H18), C21(H21), C30(H30), C33(H33), C60(H60), C69(H69),
 C72(H72)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C00P(H00P), C15(H15), C14(H14),
 C16(H16), C26(H26), C27(H27), C28(H28), C36(H36), C37(H37), C39(H39), C40(H40),
  C46(H46), C47(H47), C49(H49), C50(H50), C53(H53), C54(H54), C55(H55),
 C65(H65), C66(H66), C67(H67), C78(H78), C79(H79), C80(H80), C83(H83), C84(H84),
  C85(H85)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C),
 C48(H48A,H48B,H48C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   geom
_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 0.41565(15) 0.49396(7) 0.74710(13) 0.0396(6) Uani 1 1 d . . . . .
B1 B 0.4651(2) 0.45361(11) 0.76415(19) 0.0390(9) Uani 1 1 d . . . . .
C1 C 0.2348(2) 0.43481(12) 0.94336(18) 0.0535(9) Uani 1 1 d . . . . .
H1 H 0.222649 0.415643 0.977798 0.064 Uiso 1 1 calc R U . . .
N2 N 0.43711(14) 0.42873(7) 0.81651(12) 0.0372(6) Uani 1 1 d . . . . .
B2 B 0.9390(2) 0.33214(11) 0.6597(2) 0.0480(10) Uani 1 1 d . . . . .
C2 C 0.1898(2) 0.47282(13) 0.92092(19) 0.0573(9) Uani 1 1 d . . . . .
H2 H 0.146564 0.479254 0.939225 0.069 Uiso 1 1 calc R U . . .
C3 C 0.20659(19) 0.50278(11) 0.87074(18) 0.0471(8) Uani 1 1 d . . . . .
N3 N 0.52648(15) 0.44028(8) 0.73423(13) 0.0420(6) Uani 1 1 d . . . . .
C4 C 0.1638(2) 0.54287(11) 0.84206(19) 0.0549(9) Uani 1 1 d . . . . .
H4 H 0.119465 0.552175 0.857047 0.066 Uiso 1 1 calc R U . . .
N4 N 0.62532(16) 0.39162(8) 0.59029(15) 0.0506(7) Uani 1 1 d . . . . .
C5 C 0.1866(2) 0.56793(11) 0.79292(19) 0.0539(9) Uani 1 1 d . . . . .
H5 H 0.156808 0.594477 0.773946 0.065 Uiso 1 1 calc R U . . .
N5 N 0.77338(17) 0.45466(9) 0.75366(16) 0.0569(7) Uani 1 1 d . . . . .
N6 N 0.87691(16) 0.35846(8) 0.67352(16) 0.0508(7) Uani 1 1 d . . . . .
C6 C 0.25284(19) 0.55628(10) 0.76863(17) 0.0448(8) Uani 1 1 d . . . . .
H6 H 0.267796 0.574598 0.734790 0.054 Uiso 1 1 calc R U . . .
N7 N 0.97912(15) 0.34037(8) 0.60590(15) 0.0456(7) Uani 1 1 d . . . . .
C7 C 0.29454(18) 0.51720(10) 0.79633(16) 0.0397(7) Uani 1 1 d . . . . .
C8 C 0.26917(18) 0.49136(10) 0.84627(16) 0.0398(7) Uani 1 1 d . . . . .
N8 N 0.97584(16) 0.29115(8) 0.69907(16) 0.0536(7) Uani 1 1 d . . . . .
C9 C 0.31718(18) 0.45173(10) 0.86812(16) 0.0407(8) Uani 1 1 d . . . . .
C00P C 0.2985(2) 0.42311(10) 0.91720(17) 0.0476(8) Uani 1 1 d . . . . .
H00P H 0.328189 0.396165 0.932756 0.057 Uiso 1 1 calc R U . . .
C10 C 0.37456(18) 0.45373(10) 0.82756(16) 0.0398(7) Uani 1 1 d . . . . .
C11 C 0.36251(18) 0.49183(9) 0.78667(16) 0.0381(7) Uani 1 1 d . . . . .
C12 C 0.42277(18) 0.53520(9) 0.71000(17) 0.0396(7) Uani 1 1 d . . . . .
C13 C 0.47195(19) 0.56925(10) 0.75516(17) 0.0422(8) Uani 1 1 d . . . . .
C15 C 0.4378(2) 0.61406(11) 0.6433(2) 0.0562(9) Uani 1 1 d . . . . .
H15 H 0.442955 0.641317 0.620299 0.067 Uiso 1 1 calc R U . . .
C14 C 0.4787(2) 0.60803(10) 0.7194(2) 0.0520(9) Uani 1 1 d . . . . .
H14 H 0.512636 0.631214 0.748375 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3889(2) 0.58048(11) 0.59985(19) 0.0538(9) Uani 1 1 d . . . . .
H16 H 0.361494 0.584706 0.546922 0.065 Uiso 1 1 calc R U . . .
C17 C 0.3794(2) 0.54012(10) 0.63315(18) 0.0470(8) Uani 1 1 d . . . . .
C019 C 1.0864(2) 0.41591(11) 0.65494(19) 0.0584(10) Uani 1 1 d . . . . .
H019 H 1.096010 0.385677 0.678093 0.070 Uiso 1 1 calc R U . . .
C19 C 0.3576(2) 0.48923(14) 0.5238(2) 0.0865(14) Uani 1 1 d . . . . .
H19A H 0.322143 0.465615 0.493368 0.130 Uiso 1 1 calc R U . . .
H19B H 0.414323 0.478067 0.548090 0.130 Uiso 1 1 calc R U . . .
H19C H 0.357697 0.514318 0.490956 0.130 Uiso 1 1 calc R U . . .
C18 C 0.3244(2) 0.50430(11) 0.58434(19) 0.0586(10) Uani 1 1 d . . . . .
H18 H 0.325611 0.478330 0.617518 0.070 Uiso 1 1 calc R U . . .
C20 C 0.2346(2) 0.52060(12) 0.5496(2) 0.0646(10) Uani 1 1 d . . . . .
H20A H 0.232164 0.546562 0.517748 0.097 Uiso 1 1 calc R U . . .
H20B H 0.214542 0.528683 0.590089 0.097 Uiso 1 1 calc R U . . .
H20C H 0.199670 0.496993 0.518621 0.097 Uiso 1 1 calc R U . . .
C21 C 0.5197(2) 0.56313(11) 0.83909(18) 0.0520(9) Uani 1 1 d . . . . .
H21 H 0.498640 0.535516 0.855202 0.062 Uiso 1 1 calc R U . . .
C22 C 0.6118(2) 0.55631(13) 0.8539(2) 0.0728(11) Uani 1 1 d . . . . .
H22A H 0.619050 0.529582 0.827501 0.109 Uiso 1 1 calc R U . . .
H22B H 0.642213 0.552960 0.908387 0.109 Uiso 1 1 calc R U . . .
H22C H 0.633345 0.582015 0.835168 0.109 Uiso 1 1 calc R U . . .
C24 C 0.46398(18) 0.38803(9) 0.85942(16) 0.0388(7) Uani 1 1 d . . . . .
C23 C 0.5061(2) 0.60132(11) 0.8862(2) 0.0640(10) Uani 1 1 d . . . . .
H23A H 0.528529 0.628698 0.873327 0.096 Uiso 1 1 calc R U . . .
H23B H 0.534601 0.594843 0.940169 0.096 Uiso 1 1 calc R U . . .
H23C H 0.446617 0.604942 0.875465 0.096 Uiso 1 1 calc R U . . .
C025 C 0.8929(2) 0.23848(12) 0.7382(3) 0.0732(12) Uani 1 1 d . . . . .
C25 C 0.53996(19) 0.38802(9) 0.92033(16) 0.0426(8) Uani 1 1 d . . . . .
C26 C 0.5608(2) 0.34982(11) 0.96398(18) 0.0546(9) Uani 1 1 d . . . . .
H26 H 0.611785 0.348561 1.005845 0.065 Uiso 1 1 calc R U . . .
C27 C 0.5084(2) 0.31363(11) 0.9474(2) 0.0628(10) Uani 1 1 d . . . . .
H27 H 0.522605 0.288299 0.979319 0.075 Uiso 1 1 calc R U . . .
C28 C 0.4362(2) 0.31385(11) 0.88553(19) 0.0590(10) Uani 1 1 d . . . . .
H28 H 0.402011 0.288230 0.873630 0.071 Uiso 1 1 calc R U . . .
C29 C 0.4126(2) 0.35133(10) 0.83986(17) 0.0462(8) Uani 1 1 d . . . . .
C30 C 0.3352(2) 0.35036(11) 0.76874(19) 0.0601(10) Uani 1 1 d . . . . .
H30 H 0.317317 0.381713 0.755166 0.072 Uiso 1 1 calc R U . . .
C31 C 0.3540(3) 0.33071(18) 0.7038(2) 0.1085(17) Uani 1 1 d . . . . .
H31A H 0.304332 0.332075 0.657708 0.163 Uiso 1 1 calc R U . . .
H31B H 0.371111 0.299763 0.715196 0.163 Uiso 1 1 calc R U . . .
H31C H 0.398949 0.347488 0.696193 0.163 Uiso 1 1 calc R U . . .
C32 C 0.2630(2) 0.32578(13) 0.7784(2) 0.0786(12) Uani 1 1 d . . . . .
H32A H 0.212624 0.330978 0.734046 0.118 Uiso 1 1 calc R U . . .
H32B H 0.254634 0.336533 0.823959 0.118 Uiso 1 1 calc R U . . .
H32C H 0.275196 0.293982 0.783445 0.118 Uiso 1 1 calc R U . . .
C33 C 0.59799(19) 0.42777(10) 0.93785(18) 0.0491(8) Uani 1 1 d . . . . .
H33 H 0.591907 0.442051 0.888467 0.059 Uiso 1 1 calc R U . . .
C34 C 0.6889(2) 0.41619(13) 0.9770(2) 0.0695(11) Uani 1 1 d . . . . .
H34A H 0.703983 0.392673 0.948715 0.104 Uiso 1 1 calc R U . . .
H34B H 0.698453 0.405928 1.028598 0.104 Uiso 1 1 calc R U . . .
H34C H 0.722870 0.442477 0.979049 0.104 Uiso 1 1 calc R U . . .
C35 C 0.5725(2) 0.46211(11) 0.98498(19) 0.0608(10) Uani 1 1 d . . . . .
H35A H 0.606819 0.488704 0.991098 0.091 Uiso 1 1 calc R U . . .
H35B H 0.580295 0.449658 1.034892 0.091 Uiso 1 1 calc R U . . .
H35C H 0.513967 0.469938 0.959085 0.091 Uiso 1 1 calc R U . . .
C36 C 0.5586(2) 0.39743(10) 0.74368(17) 0.0457(8) Uani 1 1 d . . . . .
H36 H 0.538111 0.376818 0.770572 0.055 Uiso 1 1 calc R U . . .
C37 C 0.6161(2) 0.38357(10) 0.71753(18) 0.0497(9) Uani 1 1 d . . . . .
H37 H 0.636671 0.354290 0.730038 0.060 Uiso 1 1 calc R U . . .
C38 C 0.6509(2) 0.41065(10) 0.66981(18) 0.0480(8) Uani 1 1 d . . . . .
C39 C 0.61396(19) 0.45666(10) 0.66316(17) 0.0468(8) Uani 1 1 d . . . . .
H39 H 0.632123 0.478350 0.636235 0.056 Uiso 1 1 calc R U . . .
C40 C 0.55890(19) 0.46856(10) 0.69185(17) 0.0449(8) Uani 1 1 d . . . . .
H40 H 0.539185 0.498200 0.683805 0.054 Uiso 1 1 calc R U . . .
C41 C 0.6477(2) 0.34559(11) 0.5864(2) 0.0625(10) Uani 1 1 d . . . . .
H41A H 0.635998 0.337385 0.533471 0.094 Uiso 1 1 calc R U . . .
H41B H 0.615285 0.326725 0.607546 0.094 Uiso 1 1 calc R U . . .
H41C H 0.706977 0.341577 0.615583 0.094 Uiso 1 1 calc R U . . .
C42 C 0.5357(2) 0.39542(12) 0.5494(2) 0.0654(10) Uani 1 1 d . . . . .
H42A H 0.519904 0.426773 0.543840 0.098 Uiso 1 1 calc R U . . .
H42B H 0.506227 0.380163 0.577895 0.098 Uiso 1 1 calc R U . . .
H42C H 0.521061 0.381886 0.499252 0.098 Uiso 1 1 calc R U . . .
C43 C 0.7504(2) 0.41415(10) 0.70316(18) 0.0500(8) Uani 1 1 d . . . . .
C44 C 0.7546(2) 0.45208(13) 0.8235(2) 0.0672(10) Uani 1 1 d . . . . .
H44A H 0.697001 0.442451 0.811009 0.101 Uiso 1 1 calc R U . . .
H44B H 0.762170 0.481324 0.847516 0.101 Uiso 1 1 calc R U . . .
H44C H 0.792003 0.430760 0.858337 0.101 Uiso 1 1 calc R U . . .
C46 C 0.78230(19) 0.42047(10) 0.64027(18) 0.0485(8) Uani 1 1 d . . . . .
H46 H 0.759450 0.444135 0.605986 0.058 Uiso 1 1 calc R U . . .
C47 C 0.7911(2) 0.37373(11) 0.74685(19) 0.0556(9) Uani 1 1 d . . . . .
H47 H 0.773848 0.364010 0.786546 0.067 Uiso 1 1 calc R U . . .
C48 C 0.8620(2) 0.46635(13) 0.7745(2) 0.0777(12) Uani 1 1 d . . . . .
H48A H 0.873624 0.472611 0.728494 0.116 Uiso 1 1 calc R U . . .
H48B H 0.896554 0.441546 0.801703 0.116 Uiso 1 1 calc R U . . .
H48C H 0.874559 0.492639 0.807060 0.116 Uiso 1 1 calc R U . . .
C49 C 0.8395(2) 0.39596(10) 0.62841(18) 0.0471(8) Uani 1 1 d . . . . .
H49 H 0.856695 0.403682 0.587687 0.057 Uiso 1 1 calc R U . . .
C50 C 0.8501(2) 0.35059(11) 0.7335(2) 0.0564(9) Uani 1 1 d . . . . .
H50 H 0.875617 0.327088 0.767275 0.068 Uiso 1 1 calc R U . . .
C51 C 0.97431(18) 0.37486(9) 0.55106(17) 0.0396(7) Uani 1 1 d . . . . .
C52 C 0.9206(2) 0.36916(11) 0.4770(2) 0.0596(10) Uani 1 1 d . . . . .
C53 C 0.9205(3) 0.40159(14) 0.4249(2) 0.0714(12) Uani 1 1 d . . . . .
H53 H 0.883737 0.398703 0.373822 0.086 Uiso 1 1 calc R U . . .
C54 C 0.9717(3) 0.43741(14) 0.4451(2) 0.0728(11) Uani 1 1 d . . . . .
H54 H 0.970778 0.459010 0.408348 0.087 Uiso 1 1 calc R U . . .
C55 C 1.0248(2) 0.44224(12) 0.5190(2) 0.0679(11) Uani 1 1 d . . . . .
H55 H 1.060538 0.467253 0.532963 0.081 Uiso 1 1 calc R U . . .
C56 C 1.02686(19) 0.41075(10) 0.57383(17) 0.0456(8) Uani 1 1 d . . . . .
C58 C 1.0511(3) 0.44369(14) 0.7011(2) 0.0805(12) Uani 1 1 d . . . . .
H58A H 1.040415 0.473632 0.679722 0.121 Uiso 1 1 calc R U . . .
H58B H 1.090712 0.445186 0.753341 0.121 Uiso 1 1 calc R U . . .
H58C H 0.999079 0.430522 0.700493 0.121 Uiso 1 1 calc R U . . .
C59 C 1.1703(2) 0.43391(14) 0.6605(2) 0.0857(13) Uani 1 1 d . . . . .
H59A H 1.191600 0.416554 0.627674 0.129 Uiso 1 1 calc R U . . .
H59B H 1.209036 0.431845 0.712978 0.129 Uiso 1 1 calc R U . . .
H59C H 1.164451 0.464965 0.644292 0.129 Uiso 1 1 calc R U . . .
C60 C 0.8628(3) 0.32927(12) 0.4527(3) 0.0999(17) Uani 1 1 d . . . . .
H60 H 0.876805 0.308467 0.496672 0.120 Uiso 1 1 calc R U . . .
C61 C 0.7721(3) 0.34270(13) 0.4310(3) 0.0941(15) Uani 1 1 d . . . . .
H61A H 0.758122 0.365024 0.390721 0.141 Uiso 1 1 calc R U . . .
H61B H 0.763213 0.355078 0.475308 0.141 Uiso 1 1 calc R U . . .
H61C H 0.736606 0.316636 0.412920 0.141 Uiso 1 1 calc R U . . .
C62 C 0.8757(3) 0.30482(19) 0.3873(4) 0.183(4) Uani 1 1 d . . . . .
H62A H 0.836879 0.279900 0.371603 0.275 Uiso 1 1 calc R U . . .
H62B H 0.932749 0.293702 0.403776 0.275 Uiso 1 1 calc R U . . .
H62C H 0.865753 0.325167 0.344616 0.275 Uiso 1 1 calc R U . . .
C63 C 0.9619(2) 0.26485(11) 0.7575(2) 0.0620(10) Uani 1 1 d . . . . .
C64 C 1.0213(3) 0.26765(12) 0.8319(2) 0.0700(11) Uani 1 1 d . . . . .
C65 C 1.0078(3) 0.24139(15) 0.8871(3) 0.0878(14) Uani 1 1 d . . . . .
H65 H 1.045735 0.242604 0.937935 0.105 Uiso 1 1 calc R U . . .
C66 C 0.9409(4) 0.21415(16) 0.8687(4) 0.1014(17) Uani 1 1 d . . . . .
H66 H 0.934282 0.195805 0.906903 0.122 Uiso 1 1 calc R U . . .
C67 C 0.8825(3) 0.21223(13) 0.7965(4) 0.0911(15) Uani 1 1 d . . . . .
H67 H 0.835431 0.193497 0.785747 0.109 Uiso 1 1 calc R U . . .
C69 C 0.8301(2) 0.23713(12) 0.6588(3) 0.0811(13) Uani 1 1 d . . . . .
H69 H 0.832449 0.266863 0.636347 0.097 Uiso 1 1 calc R U . . .
C70 C 0.8542(3) 0.20397(16) 0.6106(3) 0.1137(18) Uani 1 1 d . . . . .
H70A H 0.819929 0.208570 0.557168 0.171 Uiso 1 1 calc R U . . .
H70B H 0.845568 0.173870 0.625678 0.171 Uiso 1 1 calc R U . . .
H70C H 0.912822 0.207960 0.617616 0.171 Uiso 1 1 calc R U . . .
C71 C 0.7398(3) 0.23075(16) 0.6522(3) 0.1165(19) Uani 1 1 d . . . . .
H71A H 0.703308 0.232899 0.598965 0.175 Uiso 1 1 calc R U . . .
H71B H 0.724907 0.253746 0.681590 0.175 Uiso 1 1 calc R U . . .
H71C H 0.733471 0.201504 0.671989 0.175 Uiso 1 1 calc R U . . .
C72 C 1.0935(2) 0.29900(14) 0.8522(2) 0.0747(11) Uani 1 1 d . . . . .
H72 H 1.110673 0.300024 0.807144 0.090 Uiso 1 1 calc R U . . .
C73 C 1.1679(3) 0.2842(2) 0.9169(3) 0.130(2) Uani 1 1 d . . . . .
H73A H 1.182053 0.253789 0.907799 0.195 Uiso 1 1 calc R U . . .
H73B H 1.156018 0.285151 0.963668 0.195 Uiso 1 1 calc R U . . .
H73C H 1.214701 0.303821 0.921657 0.195 Uiso 1 1 calc R U . . .
C74 C 1.0664(3) 0.34610(16) 0.8623(3) 0.1194(18) Uani 1 1 d . . . . .
H74A H 1.110820 0.366950 0.864952 0.179 Uiso 1 1 calc R U . . .
H74B H 1.054788 0.347784 0.909228 0.179 Uiso 1 1 calc R U . . .
H74C H 1.016191 0.353737 0.819216 0.179 Uiso 1 1 calc R U . . .
C75 C 1.03652(19) 0.30601(10) 0.61394(18) 0.0449(8) Uani 1 1 d . . . . .
C76 C 1.0342(2) 0.27726(10) 0.6685(2) 0.0504(9) Uani 1 1 d . . . . .
C77 C 1.09502(19) 0.24235(10) 0.6765(2) 0.0496(9) Uani 1 1 d . . . . .
C78 C 1.1216(2) 0.20484(10) 0.7202(2) 0.0593(10) Uani 1 1 d . . . . .
H78 H 1.098529 0.196342 0.756751 0.071 Uiso 1 1 calc R U . . .
C79 C 1.1854(2) 0.17931(11) 0.7081(2) 0.0651(11) Uani 1 1 d . . . . .
H79 H 1.203686 0.153100 0.737184 0.078 Uiso 1 1 calc R U . . .
C80 C 1.2212(2) 0.19020(12) 0.6581(2) 0.0659(11) Uani 1 1 d . . . . .
H80 H 1.264161 0.172238 0.653166 0.079 Uiso 1 1 calc R U . . .
C81 C 1.1943(2) 0.22889(11) 0.6123(2) 0.0535(9) Uani 1 1 d . . . . .
C82 C 1.13183(19) 0.25286(10) 0.62290(19) 0.0459(8) Uani 1 1 d . . . . .
C83 C 1.2242(2) 0.24491(14) 0.5570(2) 0.0701(11) Uani 1 1 d . . . . .
H83 H 1.266942 0.229286 0.547132 0.084 Uiso 1 1 calc R U . . .
C84 C 1.1916(2) 0.28347(13) 0.5167(2) 0.0683(10) Uani 1 1 d . . . . .
H84 H 1.212618 0.293622 0.479550 0.082 Uiso 1 1 calc R U . . .
C85 C 1.1283(2) 0.30778(11) 0.52963(19) 0.0551(9) Uani 1 1 d . . . . .
H85 H 1.107413 0.334197 0.502061 0.066 Uiso 1 1 calc R U . . .
C86 C 1.09715(19) 0.29289(10) 0.58240(19) 0.0460(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
N1 B1 1.456(4) . ?
N1 C11 1.380(4) . ?
N1 C12 1.456(4) . ?
B1 N2 1.459(4) . ?
B1 N3 1.429(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.365(5) . ?
C1 C00P 1.406(4) . ?
N2 C10 1.395(4) . ?
N2 C24 1.454(3) . ?
B2 N6 1.434(4) . ?
B2 N7 1.445(5) . ?
B2 N8 1.466(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.416(5) . ?
C3 C4 1.420(4) . ?
C3 C8 1.366(4) . ?
N3 C36 1.393(4) . ?
N3 C40 1.418(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(5) . ?
N4 C38 1.520(4) . ?
N4 C41 1.451(4) . ?
N4 C42 1.464(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.423(4) . ?
N5 C43 1.514(4) . ?
N5 C44 1.473(4) . ?
N5 C48 1.480(4) . ?
N6 C49 1.425(4) . ?
N6 C50 1.394(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(4) . ?
N7 C51 1.452(4) . ?
N7 C75 1.405(4) . ?
C7 C8 1.412(4) . ?
C7 C11 1.468(4) . ?
C8 C9 1.429(4) . ?
N8 C63 1.450(4) . ?
N8 C76 1.396(4) . ?
C9 C00P 1.389(4) . ?
C9 C10 1.458(4) . ?
C00P H00P 0.9500 . ?
C10 C11 1.360(4) . ?
C12 C13 1.409(4) . ?
C12 C17 1.383(4) . ?
C13 C14 1.378(4) . ?
C13 C21 1.514(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.369(4) . ?
C15 C16 1.384(4) . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.408(4) . ?
C17 C18 1.514(4) . ?
C019 H019 1.0000 . ?
C019 C56 1.517(4) . ?
C019 C58 1.491(5) . ?
C019 C59 1.515(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C18 1.525(5) . ?
C18 H18 1.0000 . ?
C18 C20 1.532(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.528(5) . ?
C21 C23 1.527(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 C25 1.400(4) . ?
C24 C29 1.384(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C025 C63 1.369(5) . ?
C025 C67 1.422(6) . ?
C025 C69 1.505(6) . ?
C25 C26 1.388(4) . ?
C25 C33 1.522(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.369(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(4) . ?
C29 C30 1.518(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.502(5) . ?
C30 C32 1.519(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.516(5) . ?
C33 C35 1.533(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.327(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.496(4) . ?
C38 C39 1.515(4) . ?
C38 C43 1.607(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.305(4) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C46 1.495(4) . ?
C43 C47 1.500(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C49 1.317(4) . ?
C47 H47 0.9500 . ?
C47 C50 1.332(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.385(4) . ?
C51 C56 1.379(4) . ?
C52 C53 1.389(5) . ?
C52 C60 1.526(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.362(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.376(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.398(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 1.0000 . ?
C60 C61 1.524(6) . ?
C60 C62 1.525(7) . ?
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 C64 1.416(5) . ?
C64 C65 1.396(5) . ?
C64 C72 1.501(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.357(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.377(7) . ?
C67 H67 0.9500 . ?
C69 H69 1.0000 . ?
C69 C70 1.511(6) . ?
C69 C71 1.532(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72 1.0000 . ?
C72 C73 1.489(5) . ?
C72 C74 1.530(6) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.360(4) . ?
C75 C86 1.436(4) . ?
C76 C77 1.457(4) . ?
C77 C78 1.379(4) . ?
C77 C82 1.415(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.430(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.347(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.428(5) . ?
C81 C82 1.373(4) . ?
C81 C83 1.410(5) . ?
C82 C86 1.441(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.395(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.412(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.370(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
B1 N1 C12 132.6(3) . . ?
C11 N1 B1 107.1(2) . . ?
C11 N1 C12 119.4(2) . . ?
N1 B1 N2 105.6(3) . . ?
N3 B1 N1 127.5(3) . . ?
N3 B1 N2 126.9(3) . . ?
C2 C1 H1 118.9 . . ?
C2 C1 C00P 122.2(3) . . ?
C00P C1 H1 118.9 . . ?
C10 N2 B1 106.8(2) . . ?
C10 N2 C24 118.8(2) . . ?
C24 N2 B1 134.2(2) . . ?
N6 B2 N7 127.9(3) . . ?
N6 B2 N8 126.2(3) . . ?
N7 B2 N8 105.8(3) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 126.6(3) . . ?
C8 C3 C2 116.5(3) . . ?
C8 C3 C4 116.9(3) . . ?
C36 N3 B1 122.0(3) . . ?
C36 N3 C40 114.2(3) . . ?
C40 N3 B1 123.8(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C41 N4 C38 115.1(2) . . ?
C41 N4 C42 107.4(3) . . ?
C42 N4 C38 111.6(2) . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.2(3) . . ?
C6 C5 H5 118.4 . . ?
C44 N5 C43 115.5(3) . . ?
C44 N5 C48 108.4(3) . . ?
C48 N5 C43 111.8(3) . . ?
C49 N6 B2 122.6(3) . . ?
C50 N6 B2 123.1(3) . . ?
C50 N6 C49 114.3(3) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 C5 117.3(3) . . ?
C7 C6 H6 121.4 . . ?
B2 N7 C51 135.2(3) . . ?
C75 N7 B2 107.2(2) . . ?
C75 N7 C51 117.6(3) . . ?
C6 C7 C8 118.7(3) . . ?
C6 C7 C11 136.8(3) . . ?
C8 C7 C11 104.5(3) . . ?
C3 C8 C7 124.3(3) . . ?
C3 C8 C9 124.1(3) . . ?
C7 C8 C9 111.6(3) . . ?
C63 N8 B2 133.5(3) . . ?
C76 N8 B2 106.8(3) . . ?
C76 N8 C63 119.7(3) . . ?
C8 C9 C10 104.3(3) . . ?
C00P C9 C8 117.6(3) . . ?
C00P C9 C10 138.1(3) . . ?
C1 C00P H00P 120.7 . . ?
C9 C00P C1 118.7(3) . . ?
C9 C00P H00P 120.7 . . ?
N2 C10 C9 140.2(3) . . ?
C11 C10 N2 109.9(3) . . ?
C11 C10 C9 109.9(3) . . ?
N1 C11 C7 139.7(3) . . ?
C10 C11 N1 110.7(3) . . ?
C10 C11 C7 109.6(3) . . ?
C13 C12 N1 117.9(3) . . ?
C17 C12 N1 119.4(3) . . ?
C17 C12 C13 122.6(3) . . ?
C12 C13 C21 121.9(3) . . ?
C14 C13 C12 117.4(3) . . ?
C14 C13 C21 120.6(3) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.8(3) . . ?
C15 C14 H14 119.1 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 117.2(3) . . ?
C12 C17 C18 123.2(3) . . ?
C16 C17 C18 119.6(3) . . ?
C56 C019 H019 107.1 . . ?
C58 C019 H019 107.1 . . ?
C58 C019 C56 112.3(3) . . ?
C58 C019 C59 110.0(3) . . ?
C59 C019 H019 107.1 . . ?
C59 C019 C56 112.9(3) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
C17 C18 C19 110.3(3) . . ?
C17 C18 H18 108.1 . . ?
C17 C18 C20 110.4(3) . . ?
C19 C18 H18 108.1 . . ?
C19 C18 C20 111.7(3) . . ?
C20 C18 H18 108.1 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21 107.6 . . ?
C13 C21 C22 110.2(3) . . ?
C13 C21 C23 112.4(3) . . ?
C22 C21 H21 107.6 . . ?
C22 C21 C23 111.4(3) . . ?
C23 C21 H21 107.6 . . ?
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 . . ?
C25 C24 N2 118.4(2) . . ?
C29 C24 N2 118.8(3) . . ?
C29 C24 C25 122.7(3) . . ?
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 . . ?
C63 C025 C67 117.4(4) . . ?
C63 C025 C69 121.8(4) . . ?
C67 C025 C69 120.9(4) . . ?
C24 C25 C33 121.9(3) . . ?
C26 C25 C24 117.0(3) . . ?
C26 C25 C33 121.1(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 117.9(3) . . ?
C24 C29 C30 121.9(3) . . ?
C28 C29 C30 120.1(3) . . ?
C29 C30 H30 107.6 . . ?
C29 C30 C32 113.7(3) . . ?
C31 C30 C29 110.6(3) . . ?
C31 C30 H30 107.6 . . ?
C31 C30 C32 109.6(3) . . ?
C32 C30 H30 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 H33 107.3 . . ?
C25 C33 C35 110.8(3) . . ?
C34 C33 C25 114.2(3) . . ?
C34 C33 H33 107.3 . . ?
C34 C33 C35 109.6(3) . . ?
C35 C33 H33 107.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 H36 117.9 . . ?
C37 C36 N3 124.2(3) . . ?
C37 C36 H36 117.9 . . ?
C36 C37 H37 117.6 . . ?
C36 C37 C38 124.8(3) . . ?
C38 C37 H37 117.6 . . ?
N4 C38 C43 107.5(2) . . ?
C37 C38 N4 110.8(3) . . ?
C37 C38 C39 107.6(3) . . ?
C37 C38 C43 113.9(3) . . ?
C39 C38 N4 107.5(2) . . ?
C39 C38 C43 109.4(3) . . ?
C38 C39 H39 117.7 . . ?
C40 C39 C38 124.5(3) . . ?
C40 C39 H39 117.7 . . ?
N3 C40 H40 117.8 . . ?
C39 C40 N3 124.5(3) . . ?
C39 C40 H40 117.8 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 C38 107.5(2) . . ?
C46 C43 N5 108.2(3) . . ?
C46 C43 C38 110.2(3) . . ?
C47 C43 N5 110.2(3) . . ?
C47 C43 C38 112.7(3) . . ?
C47 C43 C46 107.9(3) . . ?
N5 C44 H44A 109.5 . . ?
N5 C44 H44B 109.5 . . ?
N5 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C46 H46 117.3 . . ?
C49 C46 C43 125.4(3) . . ?
C49 C46 H46 117.3 . . ?
C43 C47 H47 117.9 . . ?
C50 C47 C43 124.2(3) . . ?
C50 C47 H47 117.9 . . ?
N5 C48 H48A 109.5 . . ?
N5 C48 H48B 109.5 . . ?
N5 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N6 C49 H49 118.3 . . ?
C46 C49 N6 123.4(3) . . ?
C46 C49 H49 118.3 . . ?
N6 C50 H50 117.7 . . ?
C47 C50 N6 124.5(3) . . ?
C47 C50 H50 117.7 . . ?
C52 C51 N7 118.7(3) . . ?
C56 C51 N7 118.6(3) . . ?
C56 C51 C52 122.6(3) . . ?
C51 C52 C53 117.4(3) . . ?
C51 C52 C60 122.0(3) . . ?
C53 C52 C60 120.6(3) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 C52 121.7(3) . . ?
C54 C53 H53 119.2 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.8(3) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.7(3) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C019 121.8(3) . . ?
C51 C56 C55 117.7(3) . . ?
C55 C56 C019 120.5(3) . . ?
C019 C58 H58A 109.5 . . ?
C019 C58 H58B 109.5 . . ?
C019 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C019 C59 H59A 109.5 . . ?
C019 C59 H59B 109.5 . . ?
C019 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52 C60 H60 108.0 . . ?
C52 C60 C62 110.8(5) . . ?
C61 C60 C52 111.7(3) . . ?
C61 C60 H60 108.0 . . ?
C61 C60 C62 110.3(3) . . ?
C62 C60 H60 108.0 . . ?
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 . . ?
C025 C63 N8 118.9(4) . . ?
C025 C63 C64 123.3(4) . . ?
C64 C63 N8 117.8(3) . . ?
C63 C64 C72 122.0(3) . . ?
C65 C64 C63 117.0(4) . . ?
C65 C64 C72 121.0(4) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.6(5) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 118.9 . . ?
C65 C66 C67 122.1(4) . . ?
C67 C66 H66 118.9 . . ?
C025 C67 H67 120.2 . . ?
C66 C67 C025 119.6(4) . . ?
C66 C67 H67 120.2 . . ?
C025 C69 H69 106.0 . . ?
C025 C69 C70 111.4(3) . . ?
C025 C69 C71 115.5(4) . . ?
C70 C69 H69 106.0 . . ?
C70 C69 C71 111.3(4) . . ?
C71 C69 H69 106.0 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C64 C72 H72 106.0 . . ?
C64 C72 C74 110.7(3) . . ?
C73 C72 C64 114.4(4) . . ?
C73 C72 H72 106.0 . . ?
C73 C72 C74 112.9(4) . . ?
C74 C72 H72 106.0 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N7 C75 C86 138.7(3) . . ?
C76 C75 N7 109.9(3) . . ?
C76 C75 C86 111.4(3) . . ?
N8 C76 C77 140.8(3) . . ?
C75 C76 N8 110.3(3) . . ?
C75 C76 C77 108.8(3) . . ?
C78 C77 C76 136.7(4) . . ?
C78 C77 C82 118.4(3) . . ?
C82 C77 C76 104.9(3) . . ?
C77 C78 H78 121.4 . . ?
C77 C78 C79 117.1(4) . . ?
C79 C78 H78 121.4 . . ?
C78 C79 H79 118.0 . . ?
C80 C79 C78 123.9(3) . . ?
C80 C79 H79 118.0 . . ?
C79 C80 H80 120.2 . . ?
C79 C80 C81 119.7(4) . . ?
C81 C80 H80 120.2 . . ?
C82 C81 C80 116.3(4) . . ?
C82 C81 C83 116.5(3) . . ?
C83 C81 C80 127.2(4) . . ?
C77 C82 C86 111.2(3) . . ?
C81 C82 C77 124.6(3) . . ?
C81 C82 C86 124.2(3) . . ?
C81 C83 H83 119.7 . . ?
C84 C83 C81 120.6(3) . . ?
C84 C83 H83 119.7 . . ?
C83 C84 H84 119.2 . . ?
C83 C84 C85 121.6(4) . . ?
C85 C84 H84 119.2 . . ?
C84 C85 H85 120.3 . . ?
C86 C85 C84 119.3(3) . . ?
C86 C85 H85 120.3 . . ?
C82 C86 C75 103.6(3) . . ?
C85 C86 C75 138.6(3) . . ?
C85 C86 C82 117.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 B1 N2 C10 0.6(3) . . . . ?
N1 B1 N2 C24 -174.6(3) . . . . ?
N1 B1 N3 C36 -167.8(3) . . . . ?
N1 B1 N3 C40 11.2(5) . . . . ?
N1 C12 C13 C14 179.6(3) . . . . ?
N1 C12 C13 C21 2.8(4) . . . . ?
N1 C12 C17 C16 -179.5(3) . . . . ?
N1 C12 C17 C18 -0.4(5) . . . . ?
B1 N1 C11 C7 -176.6(3) . . . . ?
B1 N1 C11 C10 0.4(3) . . . . ?
B1 N1 C12 C13 -88.4(4) . . . . ?
B1 N1 C12 C17 93.8(4) . . . . ?
B1 N2 C10 C9 178.5(3) . . . . ?
B1 N2 C10 C11 -0.4(3) . . . . ?
B1 N2 C24 C25 70.1(4) . . . . ?
B1 N2 C24 C29 -111.7(4) . . . . ?
B1 N3 C36 C37 -179.4(3) . . . . ?
B1 N3 C40 C39 -178.9(3) . . . . ?
C1 C2 C3 C4 178.8(3) . . . . ?
C1 C2 C3 C8 0.4(5) . . . . ?
N2 B1 N3 C36 10.1(5) . . . . ?
N2 B1 N3 C40 -171.0(3) . . . . ?
N2 C10 C11 N1 0.0(3) . . . . ?
N2 C10 C11 C7 177.9(2) . . . . ?
N2 C24 C25 C26 174.9(3) . . . . ?
N2 C24 C25 C33 -5.7(4) . . . . ?
N2 C24 C29 C28 -174.7(3) . . . . ?
N2 C24 C29 C30 8.6(4) . . . . ?
B2 N6 C49 C46 179.9(3) . . . . ?
B2 N6 C50 C47 -178.3(3) . . . . ?
B2 N7 C51 C52 -93.3(4) . . . . ?
B2 N7 C51 C56 90.4(4) . . . . ?
B2 N7 C75 C76 0.3(3) . . . . ?
B2 N7 C75 C86 -178.6(4) . . . . ?
B2 N8 C63 C025 76.0(5) . . . . ?
B2 N8 C63 C64 -104.5(4) . . . . ?
B2 N8 C76 C75 0.0(4) . . . . ?
B2 N8 C76 C77 178.4(4) . . . . ?
C2 C1 C00P C9 1.4(5) . . . . ?
C2 C3 C4 C5 -178.9(3) . . . . ?
C2 C3 C8 C7 -179.9(3) . . . . ?
C2 C3 C8 C9 0.1(4) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C3 C8 C9 C00P 0.2(4) . . . . ?
C3 C8 C9 C10 179.2(3) . . . . ?
N3 B1 N2 C10 -177.7(3) . . . . ?
N3 B1 N2 C24 7.2(5) . . . . ?
N3 C36 C37 C38 -4.3(5) . . . . ?
C4 C3 C8 C7 1.5(4) . . . . ?
C4 C3 C8 C9 -178.5(3) . . . . ?
C4 C5 C6 C7 0.8(5) . . . . ?
N4 C38 C39 C40 116.5(3) . . . . ?
N4 C38 C43 N5 146.2(2) . . . . ?
N4 C38 C43 C46 28.5(3) . . . . ?
N4 C38 C43 C47 -92.2(3) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C5 C6 C7 C11 178.2(3) . . . . ?
N5 C43 C46 C49 115.9(3) . . . . ?
N5 C43 C47 C50 -113.1(4) . . . . ?
N6 B2 N7 C51 1.0(6) . . . . ?
N6 B2 N7 C75 178.9(3) . . . . ?
N6 B2 N8 C63 2.3(6) . . . . ?
N6 B2 N8 C76 -179.1(3) . . . . ?
C6 C7 C8 C3 -1.4(4) . . . . ?
C6 C7 C8 C9 178.7(2) . . . . ?
C6 C7 C11 N1 -0.4(6) . . . . ?
C6 C7 C11 C10 -177.4(3) . . . . ?
N7 B2 N6 C49 6.3(5) . . . . ?
N7 B2 N6 C50 -171.4(3) . . . . ?
N7 B2 N8 C63 -178.5(3) . . . . ?
N7 B2 N8 C76 0.2(3) . . . . ?
N7 C51 C52 C53 -176.7(3) . . . . ?
N7 C51 C52 C60 3.9(5) . . . . ?
N7 C51 C56 C019 -2.6(5) . . . . ?
N7 C51 C56 C55 176.1(3) . . . . ?
N7 C75 C76 N8 -0.2(4) . . . . ?
N7 C75 C76 C77 -179.2(2) . . . . ?
N7 C75 C86 C82 179.1(3) . . . . ?
N7 C75 C86 C85 0.5(7) . . . . ?
C7 C8 C9 C00P -179.8(3) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C8 C3 C4 C5 -0.5(4) . . . . ?
C8 C7 C11 N1 177.7(3) . . . . ?
C8 C7 C11 C10 0.7(3) . . . . ?
C8 C9 C00P C1 -0.9(4) . . . . ?
C8 C9 C10 N2 -177.5(3) . . . . ?
C8 C9 C10 C11 1.3(3) . . . . ?
N8 B2 N6 C49 -174.7(3) . . . . ?
N8 B2 N6 C50 7.6(5) . . . . ?
N8 B2 N7 C51 -178.2(3) . . . . ?
N8 B2 N7 C75 -0.3(3) . . . . ?
N8 C63 C64 C65 -178.7(3) . . . . ?
N8 C63 C64 C72 4.4(5) . . . . ?
N8 C76 C77 C78 1.8(7) . . . . ?
N8 C76 C77 C82 -178.8(4) . . . . ?
C9 C10 C11 N1 -179.2(2) . . . . ?
C9 C10 C11 C7 -1.3(3) . . . . ?
C00P C1 C2 C3 -1.1(5) . . . . ?
C00P C9 C10 N2 1.2(6) . . . . ?
C00P C9 C10 C11 180.0(3) . . . . ?
C10 N2 C24 C25 -104.6(3) . . . . ?
C10 N2 C24 C29 73.6(3) . . . . ?
C10 C9 C00P C1 -179.5(3) . . . . ?
C11 N1 B1 N2 -0.6(3) . . . . ?
C11 N1 B1 N3 177.6(3) . . . . ?
C11 N1 C12 C13 78.7(3) . . . . ?
C11 N1 C12 C17 -99.2(3) . . . . ?
C11 C7 C8 C3 -180.0(3) . . . . ?
C11 C7 C8 C9 0.1(3) . . . . ?
C12 N1 B1 N2 167.6(3) . . . . ?
C12 N1 B1 N3 -14.2(5) . . . . ?
C12 N1 C11 C7 13.3(5) . . . . ?
C12 N1 C11 C10 -169.7(2) . . . . ?
C12 C13 C14 C15 1.6(5) . . . . ?
C12 C13 C21 C22 103.9(3) . . . . ?
C12 C13 C21 C23 -131.3(3) . . . . ?
C12 C17 C18 C19 -117.4(3) . . . . ?
C12 C17 C18 C20 118.6(3) . . . . ?
C13 C12 C17 C16 2.7(5) . . . . ?
C13 C12 C17 C18 -178.2(3) . . . . ?
C15 C16 C17 C12 -1.9(5) . . . . ?
C15 C16 C17 C18 178.9(3) . . . . ?
C14 C13 C21 C22 -72.8(4) . . . . ?
C14 C13 C21 C23 52.0(4) . . . . ?
C14 C15 C16 C17 1.1(5) . . . . ?
C16 C15 C14 C13 -0.9(5) . . . . ?
C16 C17 C18 C19 61.7(4) . . . . ?
C16 C17 C18 C20 -62.3(4) . . . . ?
C17 C12 C13 C14 -2.6(5) . . . . ?
C17 C12 C13 C21 -179.4(3) . . . . ?
C21 C13 C14 C15 178.4(3) . . . . ?
C24 N2 C10 C9 -5.5(5) . . . . ?
C24 N2 C10 C11 175.7(2) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C24 C25 C33 C34 -152.1(3) . . . . ?
C24 C25 C33 C35 83.6(4) . . . . ?
C24 C29 C30 C31 93.0(4) . . . . ?
C24 C29 C30 C32 -143.1(3) . . . . ?
C025 C63 C64 C65 0.8(5) . . . . ?
C025 C63 C64 C72 -176.1(3) . . . . ?
C25 C24 C29 C28 3.4(5) . . . . ?
C25 C24 C29 C30 -173.2(3) . . . . ?
C25 C26 C27 C28 2.8(5) . . . . ?
C26 C25 C33 C34 27.2(4) . . . . ?
C26 C25 C33 C35 -97.1(3) . . . . ?
C26 C27 C28 C29 -2.7(5) . . . . ?
C27 C28 C29 C24 -0.4(5) . . . . ?
C27 C28 C29 C30 176.3(3) . . . . ?
C28 C29 C30 C31 -83.5(4) . . . . ?
C28 C29 C30 C32 40.3(5) . . . . ?
C29 C24 C25 C26 -3.3(5) . . . . ?
C29 C24 C25 C33 176.1(3) . . . . ?
C33 C25 C26 C27 -179.3(3) . . . . ?
C36 N3 C40 C39 0.2(4) . . . . ?
C36 C37 C38 N4 -112.7(3) . . . . ?
C36 C37 C38 C39 4.5(4) . . . . ?
C36 C37 C38 C43 125.9(3) . . . . ?
C37 C38 C39 C40 -2.9(4) . . . . ?
C37 C38 C43 N5 -90.6(3) . . . . ?
C37 C38 C43 C46 151.7(3) . . . . ?
C37 C38 C43 C47 31.0(4) . . . . ?
C38 C39 C40 N3 0.8(5) . . . . ?
C38 C43 C46 C49 -126.8(3) . . . . ?
C38 C43 C47 C50 126.8(4) . . . . ?
C39 C38 C43 N5 29.8(3) . . . . ?
C39 C38 C43 C46 -87.9(3) . . . . ?
C39 C38 C43 C47 151.4(3) . . . . ?
C40 N3 C36 C37 1.5(4) . . . . ?
C41 N4 C38 C37 -56.2(3) . . . . ?
C41 N4 C38 C39 -173.5(3) . . . . ?
C41 N4 C38 C43 68.8(3) . . . . ?
C42 N4 C38 C37 66.5(3) . . . . ?
C42 N4 C38 C39 -50.9(3) . . . . ?
C42 N4 C38 C43 -168.5(3) . . . . ?
C43 C38 C39 C40 -127.0(3) . . . . ?
C43 C46 C49 N6 2.4(5) . . . . ?
C43 C47 C50 N6 -5.6(6) . . . . ?
C44 N5 C43 C38 67.3(3) . . . . ?
C44 N5 C43 C46 -173.7(3) . . . . ?
C44 N5 C43 C47 -55.9(4) . . . . ?
C46 C43 C47 C50 4.8(5) . . . . ?
C47 C43 C46 C49 -3.3(4) . . . . ?
C48 N5 C43 C38 -168.1(3) . . . . ?
C48 N5 C43 C46 -49.0(3) . . . . ?
C48 N5 C43 C47 68.7(4) . . . . ?
C49 N6 C50 C47 3.8(5) . . . . ?
C50 N6 C49 C46 -2.2(4) . . . . ?
C51 N7 C75 C76 178.7(3) . . . . ?
C51 N7 C75 C86 -0.2(5) . . . . ?
C51 C52 C53 C54 0.8(6) . . . . ?
C51 C52 C60 C61 111.8(4) . . . . ?
C51 C52 C60 C62 -124.8(4) . . . . ?
C52 C51 C56 C019 -178.8(3) . . . . ?
C52 C51 C56 C55 0.0(5) . . . . ?
C52 C53 C54 C55 -0.5(6) . . . . ?
C53 C52 C60 C61 -67.6(5) . . . . ?
C53 C52 C60 C62 55.7(5) . . . . ?
C53 C54 C55 C56 -0.1(6) . . . . ?
C54 C55 C56 C019 179.1(3) . . . . ?
C54 C55 C56 C51 0.3(5) . . . . ?
C56 C51 C52 C53 -0.5(5) . . . . ?
C56 C51 C52 C60 -179.9(3) . . . . ?
C58 C019 C56 C51 -94.6(4) . . . . ?
C58 C019 C56 C55 86.7(4) . . . . ?
C59 C019 C56 C51 140.4(3) . . . . ?
C59 C019 C56 C55 -38.3(4) . . . . ?
C60 C52 C53 C54 -179.8(4) . . . . ?
C63 N8 C76 C75 178.9(3) . . . . ?
C63 N8 C76 C77 -2.7(6) . . . . ?
C63 C025 C67 C66 -0.1(6) . . . . ?
C63 C025 C69 C70 86.4(5) . . . . ?
C63 C025 C69 C71 -145.4(4) . . . . ?
C63 C64 C65 C66 1.0(6) . . . . ?
C63 C64 C72 C73 -152.2(4) . . . . ?
C63 C64 C72 C74 78.9(5) . . . . ?
C64 C65 C66 C67 -2.3(7) . . . . ?
C65 C64 C72 C73 31.0(6) . . . . ?
C65 C64 C72 C74 -97.9(4) . . . . ?
C65 C66 C67 C025 1.9(7) . . . . ?
C67 C025 C63 N8 178.3(3) . . . . ?
C67 C025 C63 C64 -1.2(5) . . . . ?
C67 C025 C69 C70 -93.8(5) . . . . ?
C67 C025 C69 C71 34.4(5) . . . . ?
C69 C025 C63 N8 -1.9(5) . . . . ?
C69 C025 C63 C64 178.6(3) . . . . ?
C69 C025 C67 C66 -180.0(4) . . . . ?
C72 C64 C65 C66 177.9(4) . . . . ?
C75 N7 C51 C52 88.9(3) . . . . ?
C75 N7 C51 C56 -87.4(3) . . . . ?
C75 C76 C77 C78 -179.8(4) . . . . ?
C75 C76 C77 C82 -0.3(3) . . . . ?
C76 N8 C63 C025 -102.5(4) . . . . ?
C76 N8 C63 C64 77.0(4) . . . . ?
C76 C75 C86 C82 0.3(3) . . . . ?
C76 C75 C86 C85 -178.4(4) . . . . ?
C76 C77 C78 C79 179.8(3) . . . . ?
C76 C77 C82 C81 178.6(3) . . . . ?
C76 C77 C82 C86 0.5(3) . . . . ?
C77 C78 C79 C80 1.1(5) . . . . ?
C77 C82 C86 C75 -0.5(3) . . . . ?
C77 C82 C86 C85 178.5(3) . . . . ?
C78 C77 C82 C81 -1.8(5) . . . . ?
C78 C77 C82 C86 -179.9(3) . . . . ?
C78 C79 C80 C81 -1.2(5) . . . . ?
C79 C80 C81 C82 -0.2(5) . . . . ?
C79 C80 C81 C83 -179.5(3) . . . . ?
C80 C81 C82 C77 1.7(5) . . . . ?
C80 C81 C82 C86 179.5(3) . . . . ?
C80 C81 C83 C84 -179.9(3) . . . . ?
C81 C82 C86 C75 -178.6(3) . . . . ?
C81 C82 C86 C85 0.4(4) . . . . ?
C81 C83 C84 C85 0.2(6) . . . . ?
C82 C77 C78 C79 0.4(4) . . . . ?
C82 C81 C83 C84 0.8(5) . . . . ?
C83 C81 C82 C77 -178.9(3) . . . . ?
C83 C81 C82 C86 -1.1(5) . . . . ?
C83 C84 C85 C86 -0.9(5) . . . . ?
C84 C85 C86 C75 179.1(3) . . . . ?
C84 C85 C86 C82 0.6(4) . . . . ?
C86 C75 C76 N8 179.0(3) . . . . ?
C86 C75 C76 C77 0.0(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.177 -0.434 -0.177 2820.4 443.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1986782'
loop_
_audit_author_name
_audit_author_address
'Qing Ye'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br, 3(C H2 Cl2), C43 H50 B N4'
_chemical_formula_sum            'C46 H56 B Br Cl6 N4'
_chemical_formula_weight         968.427

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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.7554(14)
_cell_length_b                   13.4782(16)
_cell_length_c                   16.2117(19)
_cell_angle_alpha                80.556(4)
_cell_angle_beta                 77.491(4)
_cell_angle_gamma                79.442(4)
_cell_volume                     2444.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.41

_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       block
_exptl_crystal_F_000             1633
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1002 before and 0.0650 after correction. The Ratio of minimum to maximum transmission is 0.7570. The λ/2 correction factor is Not present.'
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35523
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.245
_diffrn_reflns_theta_max         26.458
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             9941
_reflns_number_gt                7074
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+4.5589P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9941
_refine_ls_number_parameters     533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1671
_refine_ls_wR_factor_gt          0.1513
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.18277(4) 0.63934(3) 0.55729(3) 0.03187(13) Uani 1 1 d . . . . .
N1 N 0.5206(3) 0.1376(2) 0.77607(19) 0.0230(7) Uani 1 1 d . . . . .
B1 B 0.4474(4) 0.2350(3) 0.7721(3) 0.0239(9) Uani 1 1 d . . . . .
Cl1 Cl 0.22038(11) 0.26901(12) 0.46034(8) 0.0530(3) Uani 1 1 d . . . . .
C1 C 0.8929(4) -0.0341(4) 0.8533(3) 0.0345(10) Uani 1 1 d . . . . .
H1 H 0.934480 -0.101173 0.849601 0.041 Uiso 1 1 calc R U . . .
C2 C 0.9415(4) 0.0327(3) 0.8861(3) 0.0327(9) Uani 1 1 d . . . . .
H2 H 1.015196 0.011740 0.903662 0.039 Uiso 1 1 calc R U . . .
Cl2 Cl 0.15983(12) 0.25991(12) 0.29603(8) 0.0556(4) Uani 1 1 d . . . . .
N2 N 0.4988(3) 0.3023(2) 0.80760(19) 0.0229(7) Uani 1 1 d . . . . .
Cl3 Cl 0.02907(12) -0.02618(10) 0.61685(9) 0.0534(3) Uani 1 1 d . . . . .
N3 N 0.3382(3) 0.2586(2) 0.7375(2) 0.0258(7) Uani 1 1 d . . . . .
C3 C 0.8809(4) 0.1331(3) 0.8937(2) 0.0289(9) Uani 1 1 d . . . . .
C4 C 0.9167(4) 0.2117(4) 0.9270(3) 0.0321(9) Uani 1 1 d . . . . .
H4 H 0.988737 0.199294 0.947254 0.039 Uiso 1 1 calc R U . . .
Cl4 Cl 0.22531(13) -0.09731(15) 0.70506(12) 0.0749(5) Uani 1 1 d . . . . .
N4 N 0.0279(3) 0.3258(3) 0.6427(2) 0.0279(7) Uani 1 1 d . . . . .
Cl5 Cl 0.99425(12) 0.49444(11) 0.82043(9) 0.0577(4) Uani 1 1 d . . . . .
C5 C 0.8474(4) 0.3050(4) 0.9297(3) 0.0343(10) Uani 1 1 d . . . . .
H5 H 0.872778 0.355817 0.952594 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7396(4) 0.3293(3) 0.9000(3) 0.0296(9) Uani 1 1 d . . . . .
H6 H 0.693739 0.394935 0.903003 0.035 Uiso 1 1 calc R U . . .
Cl6 Cl 1.05479(12) 0.67852(10) 0.86160(8) 0.0512(3) Uani 1 1 d . . . . .
C7 C 0.7030(3) 0.2565(3) 0.8671(2) 0.0254(8) Uani 1 1 d . . . . .
C8 C 0.7751(3) 0.1585(3) 0.8651(2) 0.0246(8) Uani 1 1 d . . . . .
C9 C 0.7245(3) 0.0892(3) 0.8305(2) 0.0246(8) Uani 1 1 d . . . . .
C10 C 0.7847(4) -0.0080(3) 0.8250(3) 0.0299(9) Uani 1 1 d . . . . .
H10 H 0.754039 -0.056303 0.802700 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6158(3) 0.1495(3) 0.8102(2) 0.0248(8) Uani 1 1 d . . . . .
C12 C 0.6025(3) 0.2464(3) 0.8294(2) 0.0241(8) Uani 1 1 d . . . . .
C13 C 0.5205(3) 0.0453(3) 0.7412(2) 0.0236(8) Uani 1 1 d . . . . .
C14 C 0.4756(3) -0.0362(3) 0.7952(2) 0.0263(8) Uani 1 1 d . . . . .
C15 C 0.4839(4) -0.1264(3) 0.7606(3) 0.0289(9) Uani 1 1 d . . . . .
H15 H 0.455554 -0.183765 0.795955 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5750(4) -0.0504(3) 0.6230(2) 0.0295(9) Uani 1 1 d . . . . .
H17 H 0.607849 -0.056285 0.564769 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5326(4) -0.1331(3) 0.6759(3) 0.0313(9) Uani 1 1 d . . . . .
H16 H 0.537238 -0.194859 0.653458 0.038 Uiso 1 1 calc R U . . .
C18 C 0.5699(3) 0.0415(3) 0.6543(2) 0.0264(8) Uani 1 1 d . . . . .
C19 C 0.6218(4) 0.1299(3) 0.5975(2) 0.0288(9) Uani 1 1 d . . . . .
H19 H 0.605517 0.188083 0.631692 0.035 Uiso 1 1 calc R U . . .
C20 C 0.5655(5) 0.1657(4) 0.5190(3) 0.0516(13) Uani 1 1 d . . . . .
H20A H 0.597703 0.225845 0.486859 0.077 Uiso 1 1 calc R U . . .
H20B H 0.479952 0.183072 0.537050 0.077 Uiso 1 1 calc R U . . .
H20C H 0.582742 0.111178 0.482868 0.077 Uiso 1 1 calc R U . . .
C21 C 0.7548(4) 0.1021(4) 0.5733(4) 0.0498(13) Uani 1 1 d . . . . .
H21A H 0.788181 0.160824 0.539363 0.075 Uiso 1 1 calc R U . . .
H21B H 0.773816 0.044941 0.539748 0.075 Uiso 1 1 calc R U . . .
H21C H 0.788199 0.082577 0.625046 0.075 Uiso 1 1 calc R U . . .
C22 C 0.4184(4) -0.0292(3) 0.8884(3) 0.0305(9) Uani 1 1 d . . . . .
H22 H 0.416614 0.041767 0.899992 0.037 Uiso 1 1 calc R U . . .
C23 C 0.2911(4) -0.0518(4) 0.9086(3) 0.0371(10) Uani 1 1 d . . . . .
H23A H 0.254673 -0.039242 0.967077 0.056 Uiso 1 1 calc R U . . .
H23B H 0.291490 -0.123058 0.902802 0.056 Uiso 1 1 calc R U . . .
H23C H 0.245952 -0.007367 0.868848 0.056 Uiso 1 1 calc R U . . .
C24 C 0.4890(4) -0.1019(4) 0.9477(3) 0.0366(10) Uani 1 1 d . . . . .
H24A H 0.450986 -0.095149 1.006977 0.055 Uiso 1 1 calc R U . . .
H24B H 0.569187 -0.085547 0.937313 0.055 Uiso 1 1 calc R U . . .
H24C H 0.492438 -0.171972 0.936913 0.055 Uiso 1 1 calc R U . . .
C25 C 0.4546(3) 0.4064(3) 0.8253(3) 0.0263(8) Uani 1 1 d . . . . .
C26 C 0.4866(4) 0.4873(3) 0.7635(3) 0.0312(9) Uani 1 1 d . . . . .
C27 C 0.4409(4) 0.5865(3) 0.7820(3) 0.0403(11) Uani 1 1 d . . . . .
H27 H 0.461751 0.642801 0.741429 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3657(4) 0.6036(4) 0.8587(3) 0.0430(12) Uani 1 1 d . . . . .
H28 H 0.335312 0.671253 0.870376 0.052 Uiso 1 1 calc R U . . .
C29 C 0.3351(4) 0.5223(4) 0.9181(3) 0.0367(10) Uani 1 1 d . . . . .
H29 H 0.283567 0.535073 0.970414 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3777(3) 0.4216(3) 0.9034(3) 0.0291(9) Uani 1 1 d . . . . .
C31 C 0.3389(4) 0.3341(4) 0.9679(3) 0.0359(10) Uani 1 1 d . . . . .
H31 H 0.397945 0.272032 0.956378 0.043 Uiso 1 1 calc R U . . .
C32 C 0.2186(5) 0.3131(5) 0.9586(3) 0.0506(13) Uani 1 1 d . . . . .
H32A H 0.197852 0.253103 0.998251 0.076 Uiso 1 1 calc R U . . .
H32B H 0.222750 0.300589 0.900074 0.076 Uiso 1 1 calc R U . . .
H32C H 0.158556 0.372108 0.971511 0.076 Uiso 1 1 calc R U . . .
C33 C 0.3332(5) 0.3522(4) 1.0608(3) 0.0512(13) Uani 1 1 d . . . . .
H33A H 0.319295 0.289800 1.099446 0.077 Uiso 1 1 calc R U . . .
H33B H 0.268796 0.407349 1.076175 0.077 Uiso 1 1 calc R U . . .
H33C H 0.408051 0.370999 1.065544 0.077 Uiso 1 1 calc R U . . .
C34 C 0.5694(4) 0.4711(3) 0.6787(3) 0.0369(10) Uani 1 1 d . . . . .
H34 H 0.569617 0.400007 0.668020 0.044 Uiso 1 1 calc R U . . .
C35 C 0.6945(4) 0.4808(5) 0.6828(4) 0.0546(14) Uani 1 1 d . . . . .
H35A H 0.745792 0.472418 0.627277 0.082 Uiso 1 1 calc R U . . .
H35B H 0.722764 0.428112 0.726251 0.082 Uiso 1 1 calc R U . . .
H35C H 0.695875 0.548124 0.697686 0.082 Uiso 1 1 calc R U . . .
C36 C 0.5313(4) 0.5437(4) 0.6029(3) 0.0416(11) Uani 1 1 d . . . . .
H36A H 0.578490 0.521385 0.549590 0.062 Uiso 1 1 calc R U . . .
H36B H 0.543382 0.612722 0.606573 0.062 Uiso 1 1 calc R U . . .
H36C H 0.447692 0.543312 0.603999 0.062 Uiso 1 1 calc R U . . .
C37 C 0.2647(4) 0.1876(3) 0.7473(3) 0.0316(9) Uani 1 1 d . . . . .
H37 H 0.286401 0.121779 0.776134 0.038 Uiso 1 1 calc R U . . .
C38 C 0.1626(4) 0.2071(3) 0.7177(3) 0.0317(9) Uani 1 1 d . . . . .
H38 H 0.114490 0.155313 0.726868 0.038 Uiso 1 1 calc R U . . .
C39 C 0.1260(3) 0.3037(3) 0.6731(2) 0.0253(8) Uani 1 1 d . . . . .
C40 C 0.2048(3) 0.3767(3) 0.6624(3) 0.0278(8) Uani 1 1 d . . . . .
H40 H 0.186433 0.442659 0.632806 0.033 Uiso 1 1 calc R U . . .
C41 C 0.3048(4) 0.3521(3) 0.6941(3) 0.0278(9) Uani 1 1 d . . . . .
H41 H 0.354888 0.402176 0.686006 0.033 Uiso 1 1 calc R U . . .
C42 C -0.0530(4) 0.2514(4) 0.6539(3) 0.0365(10) Uani 1 1 d . . . . .
H42A H -0.116416 0.279377 0.622257 0.055 Uiso 1 1 calc R U . . .
H42B H -0.086964 0.236691 0.714604 0.055 Uiso 1 1 calc R U . . .
H42C H -0.009747 0.188496 0.632520 0.055 Uiso 1 1 calc R U . . .
C43 C -0.0023(4) 0.4251(3) 0.5933(3) 0.0370(10) Uani 1 1 d . . . . .
H43A H -0.061612 0.420671 0.560387 0.056 Uiso 1 1 calc R U . . .
H43B H 0.068596 0.444571 0.554286 0.056 Uiso 1 1 calc R U . . .
H43C H -0.034034 0.476341 0.632161 0.056 Uiso 1 1 calc R U . . .
C44 C 0.1280(4) 0.2236(4) 0.4070(3) 0.0458(12) Uani 1 1 d . . . . .
H44A H 0.137885 0.148398 0.418873 0.055 Uiso 1 1 calc R U . . .
H44B H 0.044780 0.250406 0.429437 0.055 Uiso 1 1 calc R U . . .
C45 C 0.1142(4) -0.1317(4) 0.6654(3) 0.0412(11) Uani 1 1 d . . . . .
H45A H 0.062036 -0.167631 0.712659 0.049 Uiso 1 1 calc R U . . .
H45B H 0.149897 -0.179488 0.623241 0.049 Uiso 1 1 calc R U . . .
C46 C 1.0938(4) 0.5829(4) 0.7933(3) 0.0435(11) Uani 1 1 d . . . . .
H46A H 1.094444 0.614853 0.733700 0.052 Uiso 1 1 calc R U . . .
H46B H 1.174205 0.546938 0.797034 0.052 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 C11 1.395(5) . ?
N1 B1 1.431(6) . ?
N1 C13 1.448(5) . ?
B1 N2 1.430(5) . ?
B1 N3 1.472(5) . ?
Cl1 C44 1.768(5) . ?
C1 C2 1.377(6) . ?
C1 C10 1.411(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.420(6) . ?
C2 H2 0.9500 . ?
Cl2 C44 1.762(5) . ?
N2 C12 1.394(5) . ?
N2 C25 1.456(5) . ?
Cl3 C45 1.760(5) . ?
N3 C37 1.372(5) . ?
N3 C41 1.373(5) . ?
C3 C8 1.386(6) . ?
C3 C4 1.430(6) . ?
C4 C5 1.369(6) . ?
C4 H4 0.9500 . ?
Cl4 C45 1.737(5) . ?
N4 C39 1.317(5) . ?
N4 C43 1.468(6) . ?
N4 C42 1.469(5) . ?
Cl5 C46 1.760(5) . ?
C5 C6 1.416(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.364(5) . ?
C6 H6 0.9500 . ?
Cl6 C46 1.770(5) . ?
C7 C8 1.434(6) . ?
C7 C12 1.478(5) . ?
C8 C9 1.435(5) . ?
C9 C10 1.377(6) . ?
C9 C11 1.455(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.365(5) . ?
C13 C14 1.396(6) . ?
C13 C18 1.408(5) . ?
C14 C15 1.399(6) . ?
C14 C22 1.526(5) . ?
C15 C16 1.380(6) . ?
C15 H15 0.9500 . ?
C17 C16 1.389(6) . ?
C17 C18 1.401(6) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.518(6) . ?
C19 C21 1.518(6) . ?
C19 C20 1.529(6) . ?
C19 H19 1.0000 . ?
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 C24 1.521(6) . ?
C22 C23 1.536(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.402(6) . ?
C25 C30 1.409(6) . ?
C26 C27 1.401(6) . ?
C26 C34 1.526(6) . ?
C27 C28 1.388(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.509(6) . ?
C31 C32 1.534(7) . ?
C31 C33 1.550(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.517(7) . ?
C34 C36 1.533(7) . ?
C34 H34 1.0000 . ?
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 C38 1.354(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.423(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.437(5) . ?
C40 C41 1.349(6) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 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
C11 N1 B1 105.9(3) . . ?
C11 N1 C13 120.8(3) . . ?
B1 N1 C13 132.5(3) . . ?
N2 B1 N1 108.1(3) . . ?
N2 B1 N3 127.3(4) . . ?
N1 B1 N3 124.6(3) . . ?
C2 C1 C10 123.3(4) . . ?
C2 C1 H1 118.3 . . ?
C10 C1 H1 118.3 . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C12 N2 B1 106.1(3) . . ?
C12 N2 C25 123.6(3) . . ?
B1 N2 C25 130.1(3) . . ?
C37 N3 C41 116.8(3) . . ?
C37 N3 B1 121.3(4) . . ?
C41 N3 B1 122.0(3) . . ?
C8 C3 C2 116.6(4) . . ?
C8 C3 C4 115.9(4) . . ?
C2 C3 C4 127.5(4) . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C39 N4 C43 120.8(3) . . ?
C39 N4 C42 121.6(4) . . ?
C43 N4 C42 117.5(3) . . ?
C4 C5 C6 123.1(4) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C7 C6 C5 118.5(4) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C8 118.3(4) . . ?
C6 C7 C12 137.9(4) . . ?
C8 C7 C12 103.8(3) . . ?
C3 C8 C7 124.1(4) . . ?
C3 C8 C9 123.7(4) . . ?
C7 C8 C9 112.1(3) . . ?
C10 C9 C8 118.3(4) . . ?
C10 C9 C11 138.2(4) . . ?
C8 C9 C11 103.5(3) . . ?
C9 C10 C1 118.2(4) . . ?
C9 C10 H10 120.9 . . ?
C1 C10 H10 120.9 . . ?
C12 C11 N1 110.1(3) . . ?
C12 C11 C9 111.4(3) . . ?
N1 C11 C9 138.5(4) . . ?
C11 C12 N2 109.8(3) . . ?
C11 C12 C7 109.1(3) . . ?
N2 C12 C7 141.1(4) . . ?
C14 C13 C18 123.2(3) . . ?
C14 C13 N1 119.1(3) . . ?
C18 C13 N1 117.7(3) . . ?
C13 C14 C15 117.5(3) . . ?
C13 C14 C22 122.4(3) . . ?
C15 C14 C22 120.1(4) . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C16 C17 C18 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C13 C18 C17 116.8(4) . . ?
C13 C18 C19 122.3(3) . . ?
C17 C18 C19 120.8(3) . . ?
C18 C19 C21 109.9(4) . . ?
C18 C19 C20 112.7(3) . . ?
C21 C19 C20 111.7(4) . . ?
C18 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C20 C19 H19 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C14 111.2(4) . . ?
C24 C22 C23 109.0(4) . . ?
C14 C22 C23 112.0(3) . . ?
C24 C22 H22 108.2 . . ?
C14 C22 H22 108.2 . . ?
C23 C22 H22 108.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 122.4(4) . . ?
C26 C25 N2 119.2(3) . . ?
C30 C25 N2 118.3(4) . . ?
C25 C26 C27 117.8(4) . . ?
C25 C26 C34 122.6(4) . . ?
C27 C26 C34 119.7(4) . . ?
C26 C27 C28 120.9(4) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 121.8(4) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C25 117.1(4) . . ?
C29 C30 C31 120.7(4) . . ?
C25 C30 C31 122.2(4) . . ?
C30 C31 C32 110.9(4) . . ?
C30 C31 C33 112.5(4) . . ?
C32 C31 C33 109.6(4) . . ?
C30 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C26 110.7(4) . . ?
C35 C34 C36 109.4(4) . . ?
C26 C34 C36 113.4(4) . . ?
C35 C34 H34 107.7 . . ?
C26 C34 H34 107.7 . . ?
C36 C34 H34 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N3 122.9(4) . . ?
C38 C37 H37 118.5 . . ?
N3 C37 H37 118.5 . . ?
C37 C38 C39 121.2(4) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
N4 C39 C38 123.3(4) . . ?
N4 C39 C40 121.6(4) . . ?
C38 C39 C40 115.1(4) . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 N3 123.6(4) . . ?
C40 C41 H41 118.2 . . ?
N3 C41 H41 118.2 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 H43A 109.5 . . ?
N4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Cl2 C44 Cl1 112.2(3) . . ?
Cl2 C44 H44A 109.2 . . ?
Cl1 C44 H44A 109.2 . . ?
Cl2 C44 H44B 109.2 . . ?
Cl1 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
Cl4 C45 Cl3 112.5(3) . . ?
Cl4 C45 H45A 109.1 . . ?
Cl3 C45 H45A 109.1 . . ?
Cl4 C45 H45B 109.1 . . ?
Cl3 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
Cl5 C46 Cl6 111.4(3) . . ?
Cl5 C46 H46A 109.3 . . ?
Cl6 C46 H46A 109.3 . . ?
Cl5 C46 H46B 109.3 . . ?
Cl6 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?

_refine_diff_density_max         0.718
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1986781'
loop_
_audit_author_name
_audit_author_address
'Qing Ye'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_audit_creation_date             2019-12-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H108 B2 N8'
_chemical_formula_sum            'C94 H108 B2 N8'
_chemical_formula_weight         1371.51
_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'
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                   16.5767(16)
_cell_length_b                   22.881(2)
_cell_length_c                   24.197(2)
_cell_angle_alpha                78.233(3)
_cell_angle_beta                 71.810(3)
_cell_angle_gamma                85.539(3)
_cell_volume                     8535.0(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9762
_cell_measurement_temperature    100.03
_cell_measurement_theta_max      24.56
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0874 before and 0.0722 after correction.
The Ratio of minimum to maximum transmission is 0.9063.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.182
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            229399
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.823
_diffrn_reflns_theta_max         24.823
_diffrn_reflns_theta_min         2.216
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18437
_reflns_number_total             29305
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1905
_refine_ls_number_reflns         29305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.049
_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)+(0.0755P)²+1.5556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1599
_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.a Ternary CH refined with riding coordinates:
 C19A(H19A), C19B(H19B), C22A(H22A), C22B(H22B), C31A(H31A), C31B(H31B),
 C34A(H34A), C34B(H34B), C47A(H47A), C48A(H48A), C47B(H47B), C48B(H48B),
 C65A(H65A), C65B(H65B), C68A(H68A), C68B(H68B), C77A(H77A), C77B(H77B),
 C80A(H80A), C80B(H80B)
2.b Secondary CH2 refined with riding coordinates:
 C39A(H39A,H39B), C40A(H40A,H40B), C39B(H39C,H39D), C41A(H41A,H41B), C40B(H40C,
 H40D), C42A(H42A,H42B), C41B(H41C,H41D), C43A(H43A,H43B), C42B(H42C,H42D),
 C44A(H44A,H44B), C43B(H43C,H43D), C44B(H44C,H44D), C50A(H50A,H50B), C51A(H51A,
 H51B), C50B(H50C,H50D), C52A(H52A,H52B), C51B(H51C,H51D), C53A(H53A,H53B),
 C52B(H52C,H52D), C54A(H54A,H54B), C53B(H53C,H53D), C55A(H55A,H55B), C54B(H54C,
 H54D), C55B(H55C,H55D)
2.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C1B(H1B), C2A(H2A), C2B(H2B), C4A(H4A), C4B(H4B), C5A(H5A),
 C5B(H5B), C6A(H6A), C6B(H6B), C10A(H10A), C10B(H10B), C15A(H15A), C16A(H16A),
 C15B(H15B), C17A(H17A), C16B(H16B), C17B(H17B), C27A(H27A), C28A(H28A),
 C27B(H27B), C29A(H29A), C28B(H28B), C29B(H29B), C37A(H37A), C37B(H37B),
 C58A(H58A), C58B(H58B), C61A(H61A), C62A(H62A), C61B(H61B), C63A(H63A),
 C62B(H62B), C63B(H63B), C73A(H73A), C74A(H74A), C73B(H73B), C75A(H75A),
 C74B(H74B), C75B(H75B), C86B(H86B), C88A(H88A), C87B(H87B), C89A(H89A),
 C88B(H88B), C90A(H90A), C92A(H92A), C93A(H93A), C92B(H92B), C94A(H94A),
 C94B(H94B), C93B(H93B)
2.d Idealised Me refined as rotating group:
 C20A(H20A,H20B,H20C), C21A(H21A,H21B,H21C), C20B(H20D,H20E,H20F), C21B(H21D,
 H21E,H21F), C23A(H23A,H23B,H23C), C24A(H24A,H24B,H24C), C23B(H23D,H23E,H23F),
 C24B(H24D,H24E,H24F), C32A(H32A,H32B,H32C), C33A(H33A,H33B,H33C), C32B(H32D,
 H32E,H32F), C33B(H33D,H33E,H33F), C35A(H35A,H35B,H35C), C36A(H36A,H36B,H36C),
 C35B(H35D,H35E,H35F), C36B(H36D,H36E,H36F), C66A(H66A,H66B,H66C), C67A(H67A,
 H67B,H67C), C66B(H66D,H66E,H66F), C67B(H67D,H67E,H67F), C69A(H69A,H69B,H69C),
 C70A(H70A,H70B,H70C), C69B(H69D,H69E,H69F), C70B(H70D,H70E,H70F), C78A(H78A,
 H78B,H78C), C79A(H79A,H79B,H79C), C78B(H78D,H78E,H78F), C79B(H79D,H79E,H79F),
 C81A(H81A,H81B,H81C), C82A(H82A,H82B,H82C), C81B(H81D,H81E,H81F), C82B(H82D,
 H82E,H82F)
;
_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
C1A C -0.07835(17) 0.56133(12) 0.99458(13) 0.0473(7) Uani 1 1 d . . . . .
H1A H -0.074522 0.529121 1.025438 0.057 Uiso 1 1 calc R U . . .
N1A N 0.02504(12) 0.79435(9) 0.83230(8) 0.0323(5) Uani 1 1 d . . . . .
B1A B 0.10209(17) 0.79186(12) 0.85035(12) 0.0319(6) Uani 1 1 d . . . . .
B2B B 0.45167(16) 0.30298(12) 0.73775(11) 0.0276(6) Uani 1 1 d . . . . .
B1B B 0.81984(17) 0.29648(12) 0.65113(12) 0.0314(6) Uani 1 1 d . . . . .
C1B C 1.12883(19) 0.19857(14) 0.47853(14) 0.0559(8) Uani 1 1 d . . . . .
H1B H 1.168787 0.210131 0.440517 0.067 Uiso 1 1 calc R U . . .
N1B N 0.88717(12) 0.30343(8) 0.59462(8) 0.0330(5) Uani 1 1 d . . . . .
C2A C -0.14612(18) 0.56418(12) 0.97319(12) 0.0477(7) Uani 1 1 d . . . . .
H2A H -0.186958 0.533403 0.988130 0.057 Uiso 1 1 calc R U . . .
N2A N 0.10087(12) 0.73447(8) 0.88991(8) 0.0321(5) Uani 1 1 d . . . . .
B2A B 0.46741(17) 0.80085(12) 0.73730(12) 0.0283(6) Uani 1 1 d . . . . .
C2B C 1.13631(18) 0.14371(14) 0.51016(13) 0.0527(8) Uani 1 1 d . . . . .
H2B H 1.181041 0.117619 0.494143 0.063 Uiso 1 1 calc R U . . .
N2B N 0.82919(12) 0.23581(8) 0.68199(8) 0.0316(5) Uani 1 1 d . . . . .
C3A C -0.15566(16) 0.61292(12) 0.92878(12) 0.0428(7) Uani 1 1 d . . . . .
N3A N 0.16424(12) 0.83765(8) 0.83502(8) 0.0308(5) Uani 1 1 d . . . . .
C3B C 1.07762(17) 0.12449(12) 0.56750(13) 0.0460(7) Uani 1 1 d . . . . .
N3B N 0.75804(12) 0.34070(8) 0.67336(8) 0.0302(4) Uani 1 1 d . . . . .
C4A C -0.22348(18) 0.62430(13) 0.90313(12) 0.0490(7) Uani 1 1 d . . . . .
H4A H -0.267020 0.595773 0.913660 0.059 Uiso 1 1 calc R U . . .
N4A N 0.24769(14) 0.92848(10) 0.93999(9) 0.0424(5) Uani 1 1 d . . . . .
C4B C 1.07788(18) 0.06998(13) 0.60750(14) 0.0502(7) Uani 1 1 d . . . . .
H4B H 1.119139 0.040065 0.595711 0.060 Uiso 1 1 calc R U . . .
N4B N 0.71000(14) 0.42110(10) 0.82030(9) 0.0442(5) Uani 1 1 d . . . . .
C5A C -0.22629(17) 0.67565(14) 0.86372(12) 0.0499(7) Uani 1 1 d . . . . .
H5A H -0.272660 0.682091 0.847892 0.060 Uiso 1 1 calc R U . . .
N5A N 0.32549(14) 1.01015(9) 0.70712(10) 0.0421(5) Uani 1 1 d . . . . .
C5B C 1.02057(18) 0.05953(12) 0.66223(14) 0.0493(7) Uani 1 1 d . . . . .
H5B H 1.024032 0.022932 0.688313 0.059 Uiso 1 1 calc R U . . .
N5B N 0.57052(14) 0.51715(9) 0.65546(10) 0.0469(6) Uani 1 1 d . . . . .
C6A C -0.16254(16) 0.72040(13) 0.84505(12) 0.0441(7) Uani 1 1 d . . . . .
H6A H -0.167095 0.756157 0.818152 0.053 Uiso 1 1 calc R U . . .
N6A N 0.40486(11) 0.83948(8) 0.76895(8) 0.0291(4) Uani 1 1 d . . . . .
C7A C -0.09490(15) 0.71033(11) 0.86694(11) 0.0361(6) Uani 1 1 d . . . . .
N7A N 0.54281(12) 0.77549(8) 0.75228(8) 0.0297(4) Uani 1 1 d . . . . .
C6B C 0.95440(17) 0.10215(12) 0.68226(13) 0.0444(7) Uani 1 1 d . . . . .
H6B H 0.914717 0.093902 0.720801 0.053 Uiso 1 1 calc R U . . .
N6B N 0.51666(11) 0.34049(8) 0.73889(8) 0.0281(4) Uani 1 1 d . . . . .
C8A C -0.09308(16) 0.65639(11) 0.90838(11) 0.0386(6) Uani 1 1 d . . . . .
N8A N 0.47122(12) 0.78238(8) 0.68229(8) 0.0295(4) Uani 1 1 d . . . . .
C7B C 0.95034(16) 0.15445(11) 0.64449(11) 0.0369(6) Uani 1 1 d . . . . .
N7B N 0.38497(12) 0.27231(8) 0.78849(8) 0.0292(4) Uani 1 1 d . . . . .
C9A C -0.02009(16) 0.65192(11) 0.92837(11) 0.0374(6) Uani 1 1 d . . . . .
C8B C 1.01351(16) 0.16537(12) 0.58794(12) 0.0397(6) Uani 1 1 d . . . . .
N8B N 0.43731(12) 0.28979(8) 0.68533(8) 0.0285(4) Uani 1 1 d . . . . .
C10A C -0.01341(17) 0.60480(11) 0.97235(12) 0.0430(7) Uani 1 1 d . . . . .
H10A H 0.033503 0.601371 0.987519 0.052 Uiso 1 1 calc R U . . .
C9B C 1.00563(16) 0.22276(11) 0.55499(12) 0.0401(6) Uani 1 1 d . . . . .
C11A C 0.02676(15) 0.70617(11) 0.89447(11) 0.0341(6) Uani 1 1 d . . . . .
C10B C 1.06341(17) 0.23972(13) 0.49995(12) 0.0493(7) Uani 1 1 d . . . . .
H10B H 1.059670 0.278110 0.476757 0.059 Uiso 1 1 calc R U . . .
C12A C -0.01716(15) 0.74055(11) 0.86100(10) 0.0334(6) Uani 1 1 d . . . . .
C11B C 0.93138(15) 0.24918(11) 0.59395(11) 0.0347(6) Uani 1 1 d . . . . .
C13A C -0.01905(15) 0.84366(11) 0.80630(11) 0.0340(6) Uani 1 1 d . . . . .
C12B C 0.89868(15) 0.20971(11) 0.64473(11) 0.0336(6) Uani 1 1 d . . . . .
C14A C -0.00556(15) 0.85593(11) 0.74501(11) 0.0377(6) Uani 1 1 d . . . . .
C13B C 0.92698(15) 0.35365(11) 0.55016(11) 0.0354(6) Uani 1 1 d . . . . .
C15A C -0.05074(17) 0.90395(12) 0.72216(13) 0.0485(7) Uani 1 1 d . . . . .
H15A H -0.042758 0.913362 0.680732 0.058 Uiso 1 1 calc R U . . .
C14B C 0.99596(16) 0.38019(11) 0.55811(11) 0.0368(6) Uani 1 1 d . . . . .
C16A C -0.10697(17) 0.93805(12) 0.75897(15) 0.0523(8) Uani 1 1 d . . . . .
H16A H -0.137340 0.970379 0.742709 0.063 Uiso 1 1 calc R U . . .
C15B C 1.04010(16) 0.42389(11) 0.51148(12) 0.0419(7) Uani 1 1 d . . . . .
H15B H 1.087278 0.442365 0.514857 0.050 Uiso 1 1 calc R U . . .
C17A C -0.11873(17) 0.92519(12) 0.81855(14) 0.0499(7) Uani 1 1 d . . . . .
H17A H -0.157155 0.949132 0.843161 0.060 Uiso 1 1 calc R U . . .
C16B C 1.01664(18) 0.44071(12) 0.46081(12) 0.0458(7) Uani 1 1 d . . . . .
H16B H 1.048183 0.470213 0.429477 0.055 Uiso 1 1 calc R U . . .
C18A C -0.07610(16) 0.87808(12) 0.84420(12) 0.0417(6) Uani 1 1 d . . . . .
C17B C 0.94788(18) 0.41527(12) 0.45489(12) 0.0473(7) Uani 1 1 d . . . . .
H17B H 0.932062 0.428135 0.419769 0.057 Uiso 1 1 calc R U . . .
C19A C -0.09208(17) 0.86538(14) 0.91074(12) 0.0509(7) Uani 1 1 d . . . . .
H19A H -0.050622 0.833667 0.919912 0.061 Uiso 1 1 calc R U . . .
C18B C 0.90109(17) 0.37106(12) 0.49937(11) 0.0410(6) Uani 1 1 d . . . . .
C20A C -0.18145(19) 0.84155(15) 0.94374(14) 0.0619(8) Uani 1 1 d . . . . .
H20A H -0.188393 0.830867 0.986281 0.093 Uiso 1 1 calc R U . . .
H20B H -0.189721 0.806125 0.929302 0.093 Uiso 1 1 calc R U . . .
H20C H -0.223508 0.872379 0.936778 0.093 Uiso 1 1 calc R U . . .
C19B C 0.82843(18) 0.34094(13) 0.49168(11) 0.0488(7) Uani 1 1 d . . . . .
H19B H 0.788037 0.327145 0.532021 0.059 Uiso 1 1 calc R U . . .
C21A C -0.0792(2) 0.91976(16) 0.93450(15) 0.0694(10) Uani 1 1 d . . . . .
H21A H -0.089221 0.908702 0.977394 0.104 Uiso 1 1 calc R U . . .
H21B H -0.119121 0.951641 0.926124 0.104 Uiso 1 1 calc R U . . .
H21C H -0.020871 0.933803 0.915229 0.104 Uiso 1 1 calc R U . . .
C20B C 0.8615(2) 0.28539(15) 0.46445(14) 0.0671(9) Uani 1 1 d . . . . .
H20D H 0.814240 0.266157 0.459302 0.101 Uiso 1 1 calc R U . . .
H20E H 0.887224 0.257356 0.490814 0.101 Uiso 1 1 calc R U . . .
H20F H 0.904211 0.297214 0.425848 0.101 Uiso 1 1 calc R U . . .
C22A C 0.05384(17) 0.81728(12) 0.70460(11) 0.0428(6) Uani 1 1 d . . . . .
H22A H 0.102698 0.804591 0.720474 0.051 Uiso 1 1 calc R U . . .
C21B C 0.7790(2) 0.38211(17) 0.45525(13) 0.0708(10) Uani 1 1 d . . . . .
H21D H 0.726278 0.362834 0.459009 0.106 Uiso 1 1 calc R U . . .
H21E H 0.813533 0.390196 0.413533 0.106 Uiso 1 1 calc R U . . .
H21F H 0.765414 0.419749 0.469805 0.106 Uiso 1 1 calc R U . . .
C23A C 0.0097(2) 0.76086(13) 0.70541(13) 0.0548(8) Uani 1 1 d . . . . .
H23A H 0.049124 0.736770 0.679244 0.082 Uiso 1 1 calc R U . . .
H23B H -0.040092 0.771939 0.691613 0.082 Uiso 1 1 calc R U . . .
H23C H -0.008444 0.737662 0.745886 0.082 Uiso 1 1 calc R U . . .
C22B C 1.02330(16) 0.36244(12) 0.61354(12) 0.0419(6) Uani 1 1 d . . . . .
H22B H 0.983179 0.331502 0.641618 0.050 Uiso 1 1 calc R U . . .
C24A C 0.09010(19) 0.84967(15) 0.64053(12) 0.0570(8) Uani 1 1 d . . . . .
H24A H 0.136171 0.825513 0.619163 0.085 Uiso 1 1 calc R U . . .
H24B H 0.112176 0.888378 0.639938 0.085 Uiso 1 1 calc R U . . .
H24C H 0.045229 0.855912 0.621368 0.085 Uiso 1 1 calc R U . . .
C23B C 1.01924(18) 0.41505(13) 0.64476(12) 0.0496(7) Uani 1 1 d . . . . .
H23D H 1.036348 0.401361 0.680616 0.074 Uiso 1 1 calc R U . . .
H23E H 0.961063 0.431129 0.655551 0.074 Uiso 1 1 calc R U . . .
H23F H 1.057717 0.446286 0.618052 0.074 Uiso 1 1 calc R U . . .
C25A C 0.14626(15) 0.71232(11) 0.93211(10) 0.0332(6) Uani 1 1 d . . . . .
C24B C 1.11306(18) 0.33489(13) 0.60066(14) 0.0536(8) Uani 1 1 d . . . . .
H24D H 1.126097 0.320589 0.638003 0.080 Uiso 1 1 calc R U . . .
H24E H 1.154247 0.365121 0.575269 0.080 Uiso 1 1 calc R U . . .
H24F H 1.116174 0.301358 0.580493 0.080 Uiso 1 1 calc R U . . .
C26A C 0.20295(15) 0.66395(11) 0.92290(11) 0.0365(6) Uani 1 1 d . . . . .
C25B C 0.79761(15) 0.20968(11) 0.74393(10) 0.0337(6) Uani 1 1 d . . . . .
C27A C 0.24122(17) 0.64050(12) 0.96674(12) 0.0456(7) Uani 1 1 d . . . . .
H27A H 0.279070 0.607231 0.962024 0.055 Uiso 1 1 calc R U . . .
C26B C 0.82961(16) 0.23002(11) 0.78424(11) 0.0362(6) Uani 1 1 d . . . . .
C28A C 0.22480(19) 0.66497(13) 1.01669(12) 0.0506(7) Uani 1 1 d . . . . .
H28A H 0.251302 0.648512 1.046132 0.061 Uiso 1 1 calc R U . . .
C27B C 0.80211(18) 0.20058(12) 0.84310(12) 0.0455(7) Uani 1 1 d . . . . .
H27B H 0.821588 0.213670 0.871465 0.055 Uiso 1 1 calc R U . . .
C29A C 0.16996(18) 0.71334(13) 1.02415(12) 0.0471(7) Uani 1 1 d . . . . .
H29A H 0.160243 0.730212 1.058478 0.057 Uiso 1 1 calc R U . . .
C28B C 0.7479(2) 0.15336(12) 0.86144(12) 0.0513(7) Uani 1 1 d . . . . .
H28B H 0.731776 0.133456 0.901675 0.062 Uiso 1 1 calc R U . . .
C30A C 0.12880(16) 0.73785(12) 0.98287(11) 0.0391(6) Uani 1 1 d . . . . .
C29B C 0.71659(18) 0.13469(12) 0.82100(12) 0.0473(7) Uani 1 1 d . . . . .
H29B H 0.678639 0.102157 0.833974 0.057 Uiso 1 1 calc R U . . .
C31A C 0.06165(16) 0.78719(12) 0.99520(11) 0.0425(6) Uani 1 1 d . . . . .
H31A H 0.059453 0.810980 0.956128 0.051 Uiso 1 1 calc R U . . .
C30B C 0.74004(17) 0.16296(11) 0.76175(11) 0.0382(6) Uani 1 1 d . . . . .
C32A C -0.02602(18) 0.75946(14) 1.02765(13) 0.0569(8) Uani 1 1 d . . . . .
H32A H -0.069278 0.791262 1.033277 0.085 Uiso 1 1 calc R U . . .
H32B H -0.025890 0.735999 1.066331 0.085 Uiso 1 1 calc R U . . .
H32C H -0.038842 0.733428 1.004047 0.085 Uiso 1 1 calc R U . . .
C31B C 0.70270(17) 0.14324(12) 0.71930(11) 0.0419(6) Uani 1 1 d . . . . .
H31B H 0.723493 0.171006 0.680280 0.050 Uiso 1 1 calc R U . . .
C33A C 0.07985(18) 0.83032(13) 1.03037(12) 0.0516(7) Uani 1 1 d . . . . .
H33A H 0.040080 0.864333 1.030475 0.077 Uiso 1 1 calc R U . . .
H33B H 0.138157 0.844612 1.011973 0.077 Uiso 1 1 calc R U . . .
H33C H 0.072995 0.809646 1.071201 0.077 Uiso 1 1 calc R U . . .
C32B C 0.60558(18) 0.14870(13) 0.74028(12) 0.0516(7) Uani 1 1 d . . . . .
H32D H 0.582560 0.136835 0.711567 0.077 Uiso 1 1 calc R U . . .
H32E H 0.588832 0.190159 0.743698 0.077 Uiso 1 1 calc R U . . .
H32F H 0.583241 0.122608 0.778977 0.077 Uiso 1 1 calc R U . . .
C34A C 0.22483(16) 0.63730(11) 0.86757(11) 0.0404(6) Uani 1 1 d . . . . .
H34A H 0.190468 0.658990 0.842131 0.048 Uiso 1 1 calc R U . . .
C33B C 0.7294(2) 0.08039(13) 0.70902(14) 0.0606(8) Uani 1 1 d . . . . .
H33D H 0.702116 0.070073 0.681770 0.091 Uiso 1 1 calc R U . . .
H33E H 0.711963 0.052198 0.746849 0.091 Uiso 1 1 calc R U . . .
H33F H 0.791190 0.078324 0.691815 0.091 Uiso 1 1 calc R U . . .
C35A C 0.2042(2) 0.57130(12) 0.88082(14) 0.0570(8) Uani 1 1 d . . . . .
H35A H 0.217705 0.556675 0.843561 0.086 Uiso 1 1 calc R U . . .
H35B H 0.143669 0.565795 0.902283 0.086 Uiso 1 1 calc R U . . .
H35C H 0.237985 0.548924 0.905150 0.086 Uiso 1 1 calc R U . . .
C34B C 0.89466(16) 0.27925(12) 0.76420(11) 0.0397(6) Uani 1 1 d . . . . .
H34B H 0.886869 0.305280 0.727597 0.048 Uiso 1 1 calc R U . . .
C36A C 0.31836(17) 0.64633(12) 0.83263(12) 0.0468(7) Uani 1 1 d . . . . .
H36A H 0.330914 0.630530 0.796070 0.070 Uiso 1 1 calc R U . . .
H36B H 0.353448 0.625235 0.856593 0.070 Uiso 1 1 calc R U . . .
H36C H 0.330866 0.689041 0.822748 0.070 Uiso 1 1 calc R U . . .
C35B C 0.88847(18) 0.31883(12) 0.80843(12) 0.0466(7) Uani 1 1 d . . . . .
H35D H 0.928746 0.351548 0.790087 0.070 Uiso 1 1 calc R U . . .
H35E H 0.901993 0.295298 0.843150 0.070 Uiso 1 1 calc R U . . .
H35F H 0.830648 0.335293 0.820704 0.070 Uiso 1 1 calc R U . . .
C37A C 0.13597(15) 0.89652(10) 0.84126(11) 0.0347(6) Uani 1 1 d . . . . .
H37A H 0.090988 0.913168 0.826211 0.042 Uiso 1 1 calc R U . . .
C36B C 0.98377(18) 0.25190(14) 0.74758(14) 0.0563(8) Uani 1 1 d . . . . .
H36D H 1.025783 0.283474 0.736239 0.084 Uiso 1 1 calc R U . . .
H36E H 0.991563 0.231680 0.714216 0.084 Uiso 1 1 calc R U . . .
H36F H 0.991257 0.222956 0.781605 0.084 Uiso 1 1 calc R U . . .
C38A C 0.17006(15) 0.92964(11) 0.86750(11) 0.0358(6) Uani 1 1 d . . . . .
C37B C 0.78681(15) 0.39866(11) 0.66773(11) 0.0353(6) Uani 1 1 d . . . . .
H37B H 0.825507 0.416531 0.631085 0.042 Uiso 1 1 calc R U . . .
C39A C 0.14305(18) 0.99363(11) 0.87066(12) 0.0454(7) Uani 1 1 d . . . . .
H39A H 0.085975 1.000869 0.865445 0.054 Uiso 1 1 calc R U . . .
H39B H 0.183345 1.020660 0.838395 0.054 Uiso 1 1 calc R U . . .
C38B C 0.76207(15) 0.42959(11) 0.71164(11) 0.0363(6) Uani 1 1 d . . . . .
C40A C 0.14104(19) 1.00659(12) 0.93013(12) 0.0510(7) Uani 1 1 d . . . . .
H40A H 0.127362 1.049345 0.931028 0.061 Uiso 1 1 calc R U . . .
H40B H 0.096440 0.982619 0.962162 0.061 Uiso 1 1 calc R U . . .
C39B C 0.78689(18) 0.49301(12) 0.70391(13) 0.0462(7) Uani 1 1 d . . . . .
H39C H 0.740795 0.520232 0.695800 0.055 Uiso 1 1 calc R U . . .
H39D H 0.838671 0.501916 0.669629 0.055 Uiso 1 1 calc R U . . .
C41A C 0.22600(19) 0.99140(13) 0.93992(13) 0.0517(7) Uani 1 1 d . . . . .
H41A H 0.270138 1.016086 0.908214 0.062 Uiso 1 1 calc R U . . .
H41B H 0.224832 1.000882 0.978294 0.062 Uiso 1 1 calc R U . . .
C40B C 0.80353(18) 0.50333(13) 0.75926(14) 0.0538(8) Uani 1 1 d . . . . .
H40C H 0.854600 0.480232 0.764340 0.065 Uiso 1 1 calc R U . . .
H40D H 0.814322 0.546176 0.755223 0.065 Uiso 1 1 calc R U . . .
C42A C 0.32554(17) 0.90902(13) 0.95408(12) 0.0488(7) Uani 1 1 d . . . . .
H42A H 0.326749 0.924856 0.988945 0.059 Uiso 1 1 calc R U . . .
H42B H 0.374872 0.925112 0.920260 0.059 Uiso 1 1 calc R U . . .
C41B C 0.72811(18) 0.48423(13) 0.81283(13) 0.0535(8) Uani 1 1 d . . . . .
H41C H 0.739688 0.491314 0.848642 0.064 Uiso 1 1 calc R U . . .
H41D H 0.677740 0.508654 0.808361 0.064 Uiso 1 1 calc R U . . .
C43A C 0.33215(18) 0.84168(13) 0.96720(12) 0.0464(7) Uani 1 1 d . . . . .
H43A H 0.283673 0.825560 1.001680 0.056 Uiso 1 1 calc R U . . .
H43B H 0.385196 0.829359 0.977304 0.056 Uiso 1 1 calc R U . . .
C42B C 0.64190(18) 0.39891(13) 0.87393(12) 0.0498(7) Uani 1 1 d . . . . .
H42C H 0.586868 0.415992 0.869832 0.060 Uiso 1 1 calc R U . . .
H42D H 0.651170 0.411678 0.908165 0.060 Uiso 1 1 calc R U . . .
C44A C 0.33199(16) 0.81619(12) 0.91329(11) 0.0399(6) Uani 1 1 d . . . . .
H44A H 0.390257 0.817378 0.885323 0.048 Uiso 1 1 calc R U . . .
H44B H 0.314554 0.773930 0.926412 0.048 Uiso 1 1 calc R U . . .
C43B C 0.63922(18) 0.33129(13) 0.88487(11) 0.0470(7) Uani 1 1 d . . . . .
H43C H 0.593347 0.316813 0.921782 0.056 Uiso 1 1 calc R U . . .
H43D H 0.693733 0.314272 0.890061 0.056 Uiso 1 1 calc R U . . .
C45A C 0.27243(15) 0.85079(11) 0.88177(10) 0.0337(6) Uani 1 1 d . . . . .
C44B C 0.62367(16) 0.31011(12) 0.83325(10) 0.0384(6) Uani 1 1 d . . . . .
H44C H 0.642884 0.268004 0.833617 0.046 Uiso 1 1 calc R U . . .
H44D H 0.562036 0.312004 0.838073 0.046 Uiso 1 1 calc R U . . .
C46A C 0.23390(15) 0.90237(11) 0.89522(11) 0.0357(6) Uani 1 1 d . . . . .
C45B C 0.67017(15) 0.34782(11) 0.77477(10) 0.0331(6) Uani 1 1 d . . . . .
C47A C 0.25389(14) 0.82516(10) 0.83442(10) 0.0305(5) Uani 1 1 d . . . . .
H47A H 0.259765 0.780821 0.845355 0.037 Uiso 1 1 calc R U . . .
C46B C 0.70944(15) 0.39879(11) 0.77000(11) 0.0357(6) Uani 1 1 d . . . . .
C48A C 0.31560(14) 0.84410(10) 0.76909(10) 0.0311(5) Uani 1 1 d . . . . .
H48A H 0.308574 0.813967 0.746317 0.037 Uiso 1 1 calc R U . . .
C47B C 0.67431(14) 0.32663(11) 0.71869(10) 0.0305(5) Uani 1 1 d . . . . .
H47B H 0.670724 0.282110 0.729114 0.037 Uiso 1 1 calc R U . . .
C49A C 0.29723(15) 0.90431(11) 0.73585(10) 0.0330(6) Uani 1 1 d . . . . .
C48B C 0.60002(14) 0.34942(10) 0.69165(10) 0.0309(5) Uani 1 1 d . . . . .
H48B H 0.600657 0.322876 0.663399 0.037 Uiso 1 1 calc R U . . .
C50A C 0.23883(16) 0.90787(11) 0.69858(11) 0.0396(6) Uani 1 1 d . . . . .
H50A H 0.179592 0.902053 0.724710 0.048 Uiso 1 1 calc R U . . .
H50B H 0.253614 0.875482 0.675372 0.048 Uiso 1 1 calc R U . . .
C49B C 0.60667(15) 0.41262(11) 0.65676(11) 0.0335(6) Uani 1 1 d . . . . .
C51A C 0.24532(19) 0.96782(12) 0.65657(12) 0.0500(7) Uani 1 1 d . . . . .
H51A H 0.195213 0.974136 0.641947 0.060 Uiso 1 1 calc R U . . .
H51B H 0.296745 0.967960 0.622018 0.060 Uiso 1 1 calc R U . . .
C50B C 0.65112(17) 0.42276(12) 0.59125(11) 0.0428(7) Uani 1 1 d . . . . .
H50C H 0.632098 0.392801 0.573864 0.051 Uiso 1 1 calc R U . . .
H50D H 0.713089 0.417234 0.584289 0.051 Uiso 1 1 calc R U . . .
C52A C 0.24983(19) 1.01791(12) 0.68780(13) 0.0518(7) Uani 1 1 d . . . . .
H52A H 0.251699 1.056796 0.660521 0.062 Uiso 1 1 calc R U . . .
H52B H 0.198600 1.017766 0.722487 0.062 Uiso 1 1 calc R U . . .
C51B C 0.63310(19) 0.48501(13) 0.56068(13) 0.0532(8) Uani 1 1 d . . . . .
H51C H 0.676298 0.495103 0.521419 0.064 Uiso 1 1 calc R U . . .
H51D H 0.576687 0.486101 0.554482 0.064 Uiso 1 1 calc R U . . .
C53A C 0.34594(18) 1.06167(12) 0.72659(13) 0.0486(7) Uani 1 1 d . . . . .
H53A H 0.300819 1.067920 0.763027 0.058 Uiso 1 1 calc R U . . .
H53B H 0.347516 1.097672 0.695626 0.058 Uiso 1 1 calc R U . . .
C52B C 0.63482(19) 0.53043(13) 0.59789(13) 0.0566(8) Uani 1 1 d . . . . .
H52C H 0.691620 0.529873 0.603398 0.068 Uiso 1 1 calc R U . . .
H52D H 0.624250 0.570873 0.577110 0.068 Uiso 1 1 calc R U . . .
C54A C 0.42957(18) 1.05388(12) 0.73876(13) 0.0499(7) Uani 1 1 d . . . . .
H54A H 0.441362 1.089646 0.751946 0.060 Uiso 1 1 calc R U . . .
H54B H 0.475345 1.049436 0.702015 0.060 Uiso 1 1 calc R U . . .
C53B C 0.55713(19) 0.56405(12) 0.69000(15) 0.0572(8) Uani 1 1 d . . . . .
H53C H 0.547970 0.602683 0.665394 0.069 Uiso 1 1 calc R U . . .
H53D H 0.608416 0.567377 0.701788 0.069 Uiso 1 1 calc R U . . .
C55A C 0.42818(17) 0.99872(11) 0.78666(12) 0.0437(7) Uani 1 1 d . . . . .
H55A H 0.485466 0.991203 0.791455 0.052 Uiso 1 1 calc R U . . .
H55B H 0.388252 1.005539 0.824932 0.052 Uiso 1 1 calc R U . . .
C54B C 0.48172(19) 0.55115(12) 0.74445(14) 0.0548(8) Uani 1 1 d . . . . .
H54C H 0.430030 0.549075 0.732740 0.066 Uiso 1 1 calc R U . . .
H54D H 0.473481 0.583828 0.767015 0.066 Uiso 1 1 calc R U . . .
C56A C 0.33674(15) 0.95282(11) 0.73876(11) 0.0348(6) Uani 1 1 d . . . . .
C55B C 0.49495(18) 0.49245(11) 0.78325(13) 0.0467(7) Uani 1 1 d . . . . .
H55C H 0.540960 0.496612 0.800155 0.056 Uiso 1 1 calc R U . . .
H55D H 0.442303 0.482056 0.816451 0.056 Uiso 1 1 calc R U . . .
C57A C 0.40082(15) 0.94510(11) 0.76972(10) 0.0344(6) Uani 1 1 d . . . . .
C56B C 0.51798(15) 0.44319(11) 0.74754(11) 0.0363(6) Uani 1 1 d . . . . .
C58A C 0.43454(15) 0.89044(11) 0.78097(10) 0.0336(6) Uani 1 1 d . . . . .
H58A H 0.480037 0.885744 0.797634 0.040 Uiso 1 1 calc R U . . .
C57B C 0.56972(16) 0.45679(11) 0.68536(11) 0.0375(6) Uani 1 1 d . . . . .
C59A C 0.58306(15) 0.78905(11) 0.79306(11) 0.0330(6) Uani 1 1 d . . . . .
C58B C 0.49095(15) 0.38742(11) 0.77038(11) 0.0334(6) Uani 1 1 d . . . . .
H58B H 0.452827 0.379113 0.809473 0.040 Uiso 1 1 calc R U . . .
C60A C 0.64573(15) 0.83304(11) 0.77169(12) 0.0381(6) Uani 1 1 d . . . . .
C59B C 0.46811(15) 0.31812(10) 0.62356(10) 0.0295(5) Uani 1 1 d . . . . .
C61A C 0.68258(18) 0.84608(12) 0.81247(13) 0.0483(7) Uani 1 1 d . . . . .
H61A H 0.725841 0.875112 0.799515 0.058 Uiso 1 1 calc R U . . .
C60B C 0.43586(15) 0.37490(10) 0.60520(10) 0.0311(5) Uani 1 1 d . . . . .
C62A C 0.6578(2) 0.81807(14) 0.87026(14) 0.0556(8) Uani 1 1 d . . . . .
H62A H 0.682158 0.828975 0.897321 0.067 Uiso 1 1 calc R U . . .
C61B C 0.46254(16) 0.39882(11) 0.54481(11) 0.0389(6) Uani 1 1 d . . . . .
H61B H 0.441979 0.437189 0.531078 0.047 Uiso 1 1 calc R U . . .
C63A C 0.59791(19) 0.77426(13) 0.88986(13) 0.0501(7) Uani 1 1 d . . . . .
H63A H 0.582133 0.754833 0.930251 0.060 Uiso 1 1 calc R U . . .
C62B C 0.51791(17) 0.36848(11) 0.50440(11) 0.0406(6) Uani 1 1 d . . . . .
H62B H 0.534828 0.385904 0.463439 0.049 Uiso 1 1 calc R U . . .
C64A C 0.55992(15) 0.75775(11) 0.85176(11) 0.0370(6) Uani 1 1 d . . . . .
C63B C 0.54896(17) 0.31249(12) 0.52348(11) 0.0404(6) Uani 1 1 d . . . . .
H63B H 0.586585 0.291576 0.495361 0.048 Uiso 1 1 calc R U . . .
C65A C 0.49912(16) 0.70568(12) 0.87230(11) 0.0391(6) Uani 1 1 d . . . . .
H65A H 0.450913 0.717427 0.855531 0.047 Uiso 1 1 calc R U . . .
C64B C 0.52560(16) 0.28666(11) 0.58334(10) 0.0345(6) Uani 1 1 d . . . . .
C66A C 0.54306(17) 0.65063(12) 0.84844(12) 0.0443(7) Uani 1 1 d . . . . .
H66A H 0.503032 0.617587 0.862040 0.066 Uiso 1 1 calc R U . . .
H66B H 0.592088 0.639134 0.862959 0.066 Uiso 1 1 calc R U . . .
H66C H 0.562213 0.659905 0.805029 0.066 Uiso 1 1 calc R U . . .
C65B C 0.56191(17) 0.22564(11) 0.60391(11) 0.0400(6) Uani 1 1 d . . . . .
H65B H 0.547636 0.219156 0.648012 0.048 Uiso 1 1 calc R U . . .
C67A C 0.46200(18) 0.68926(14) 0.93964(12) 0.0517(7) Uani 1 1 d . . . . .
H67A H 0.418644 0.658785 0.949906 0.078 Uiso 1 1 calc R U . . .
H67B H 0.436237 0.724867 0.955295 0.078 Uiso 1 1 calc R U . . .
H67C H 0.507324 0.673602 0.956909 0.078 Uiso 1 1 calc R U . . .
C66B C 0.65875(17) 0.22332(12) 0.57840(12) 0.0448(7) Uani 1 1 d . . . . .
H66D H 0.680051 0.184066 0.593373 0.067 Uiso 1 1 calc R U . . .
H66E H 0.683400 0.254378 0.590423 0.067 Uiso 1 1 calc R U . . .
H66F H 0.674816 0.230021 0.535063 0.067 Uiso 1 1 calc R U . . .
C68A C 0.67437(16) 0.86625(12) 0.70770(12) 0.0439(7) Uani 1 1 d . . . . .
H68A H 0.641195 0.850882 0.685666 0.053 Uiso 1 1 calc R U . . .
C67B C 0.52264(18) 0.17534(12) 0.58918(13) 0.0505(7) Uani 1 1 d . . . . .
H67D H 0.548503 0.137175 0.602279 0.076 Uiso 1 1 calc R U . . .
H67E H 0.532688 0.181743 0.546285 0.076 Uiso 1 1 calc R U . . .
H67F H 0.461388 0.174616 0.609468 0.076 Uiso 1 1 calc R U . . .
C69A C 0.65688(19) 0.93338(13) 0.70300(14) 0.0587(8) Uani 1 1 d . . . . .
H69A H 0.677622 0.953312 0.661401 0.088 Uiso 1 1 calc R U . . .
H69B H 0.686170 0.949161 0.726169 0.088 Uiso 1 1 calc R U . . .
H69C H 0.595639 0.940695 0.718404 0.088 Uiso 1 1 calc R U . . .
C68B C 0.37029(15) 0.40790(11) 0.64737(11) 0.0366(6) Uani 1 1 d . . . . .
H68B H 0.376331 0.393360 0.687783 0.044 Uiso 1 1 calc R U . . .
C70A C 0.76851(18) 0.85566(14) 0.67735(14) 0.0601(8) Uani 1 1 d . . . . .
H70A H 0.783425 0.875755 0.635719 0.090 Uiso 1 1 calc R U . . .
H70B H 0.779955 0.812713 0.679588 0.090 Uiso 1 1 calc R U . . .
H70C H 0.802583 0.871728 0.697253 0.090 Uiso 1 1 calc R U . . .
C69B C 0.38061(17) 0.47557(11) 0.63296(12) 0.0445(7) Uani 1 1 d . . . . .
H69D H 0.338389 0.493501 0.663502 0.067 Uiso 1 1 calc R U . . .
H69E H 0.372288 0.491494 0.594308 0.067 Uiso 1 1 calc R U . . .
H69F H 0.437783 0.485137 0.631828 0.067 Uiso 1 1 calc R U . . .
C71A C 0.42597(15) 0.80453(11) 0.63994(10) 0.0332(6) Uani 1 1 d . . . . .
C70B C 0.28080(17) 0.39270(12) 0.65006(14) 0.0513(7) Uani 1 1 d . . . . .
H70D H 0.238947 0.411774 0.679851 0.077 Uiso 1 1 calc R U . . .
H70E H 0.273720 0.349324 0.660807 0.077 Uiso 1 1 calc R U . . .
H70F H 0.272353 0.407271 0.611232 0.077 Uiso 1 1 calc R U . . .
C72A C 0.36168(15) 0.77041(11) 0.63689(10) 0.0335(6) Uani 1 1 d . . . . .
C71B C 0.35197(15) 0.27984(10) 0.84964(10) 0.0325(6) Uani 1 1 d . . . . .
C73A C 0.32160(17) 0.79234(12) 0.59413(11) 0.0406(6) Uani 1 1 d . . . . .
H73A H 0.278155 0.769584 0.591075 0.049 Uiso 1 1 calc R U . . .
C72B C 0.28568(16) 0.32187(11) 0.86377(11) 0.0389(6) Uani 1 1 d . . . . .
C74A C 0.34314(17) 0.84610(12) 0.55613(11) 0.0434(7) Uani 1 1 d . . . . .
H74A H 0.314259 0.860503 0.527627 0.052 Uiso 1 1 calc R U . . .
C73B C 0.25199(19) 0.32698(13) 0.92350(13) 0.0519(8) Uani 1 1 d . . . . .
H73B H 0.206678 0.354503 0.934592 0.062 Uiso 1 1 calc R U . . .
C75A C 0.40706(18) 0.87902(12) 0.55970(11) 0.0440(7) Uani 1 1 d . . . . .
H75A H 0.422066 0.915963 0.533051 0.053 Uiso 1 1 calc R U . . .
C74B C 0.2832(2) 0.29302(13) 0.96623(13) 0.0564(8) Uani 1 1 d . . . . .
H74B H 0.260248 0.297837 1.006271 0.068 Uiso 1 1 calc R U . . .
C76A C 0.45020(16) 0.85950(11) 0.60136(11) 0.0384(6) Uani 1 1 d . . . . .
C75B C 0.34759(19) 0.25200(13) 0.95123(11) 0.0483(7) Uani 1 1 d . . . . .
H75B H 0.368173 0.228594 0.981361 0.058 Uiso 1 1 calc R U . . .
C77A C 0.52212(17) 0.89610(12) 0.60273(13) 0.0481(7) Uani 1 1 d . . . . .
H77A H 0.531093 0.882809 0.642425 0.058 Uiso 1 1 calc R U . . .
C76B C 0.38335(16) 0.24394(11) 0.89301(10) 0.0380(6) Uani 1 1 d . . . . .
C78A C 0.6040(2) 0.88400(15) 0.55645(19) 0.0846(12) Uani 1 1 d . . . . .
H78A H 0.649621 0.907566 0.558390 0.127 Uiso 1 1 calc R U . . .
H78B H 0.596578 0.895156 0.517006 0.127 Uiso 1 1 calc R U . . .
H78C H 0.618858 0.841439 0.563987 0.127 Uiso 1 1 calc R U . . .
C77B C 0.44907(16) 0.19493(12) 0.87831(11) 0.0424(7) Uani 1 1 d . . . . .
H77B H 0.489226 0.209740 0.838125 0.051 Uiso 1 1 calc R U . . .
C79A C 0.50436(19) 0.96296(12) 0.59473(13) 0.0520(7) Uani 1 1 d . . . . .
H79A H 0.550659 0.983040 0.600183 0.078 Uiso 1 1 calc R U . . .
H79B H 0.450767 0.970950 0.624066 0.078 Uiso 1 1 calc R U . . .
H79C H 0.500186 0.978022 0.554771 0.078 Uiso 1 1 calc R U . . .
C78B C 0.50142(19) 0.17883(15) 0.92133(13) 0.0604(9) Uani 1 1 d . . . . .
H78D H 0.549679 0.153270 0.905142 0.091 Uiso 1 1 calc R U . . .
H78E H 0.465824 0.157489 0.959502 0.091 Uiso 1 1 calc R U . . .
H78F H 0.522375 0.215395 0.926963 0.091 Uiso 1 1 calc R U . . .
C80A C 0.33591(16) 0.71105(11) 0.67808(11) 0.0379(6) Uani 1 1 d . . . . .
H80A H 0.363831 0.707114 0.709840 0.045 Uiso 1 1 calc R U . . .
C79B C 0.40691(18) 0.13967(12) 0.87484(13) 0.0502(7) Uani 1 1 d . . . . .
H79D H 0.450031 0.108434 0.865221 0.075 Uiso 1 1 calc R U . . .
H79E H 0.378728 0.149700 0.843962 0.075 Uiso 1 1 calc R U . . .
H79F H 0.364812 0.125265 0.913084 0.075 Uiso 1 1 calc R U . . .
C81A C 0.36680(18) 0.65906(12) 0.64620(12) 0.0476(7) Uani 1 1 d . . . . .
H81A H 0.353350 0.621402 0.674751 0.071 Uiso 1 1 calc R U . . .
H81B H 0.428380 0.661541 0.627433 0.071 Uiso 1 1 calc R U . . .
H81C H 0.338620 0.660678 0.615822 0.071 Uiso 1 1 calc R U . . .
C80B C 0.25011(16) 0.36092(11) 0.81805(12) 0.0436(7) Uani 1 1 d . . . . .
H80B H 0.283236 0.351807 0.778405 0.052 Uiso 1 1 calc R U . . .
C82A C 0.23967(17) 0.70723(13) 0.70846(12) 0.0503(7) Uani 1 1 d . . . . .
H82A H 0.226042 0.667964 0.734124 0.075 Uiso 1 1 calc R U . . .
H82B H 0.210257 0.712882 0.678316 0.075 Uiso 1 1 calc R U . . .
H82C H 0.221276 0.738422 0.732341 0.075 Uiso 1 1 calc R U . . .
C81B C 0.15630(18) 0.34779(14) 0.82857(15) 0.0615(9) Uani 1 1 d . . . . .
H81D H 0.136535 0.372710 0.797138 0.092 Uiso 1 1 calc R U . . .
H81E H 0.122081 0.356725 0.867048 0.092 Uiso 1 1 calc R U . . .
H81F H 0.150528 0.305578 0.828213 0.092 Uiso 1 1 calc R U . . .
C83A C 0.54664(15) 0.74908(10) 0.66631(10) 0.0310(5) Uani 1 1 d . . . . .
C82B C 0.26000(19) 0.42724(12) 0.81565(14) 0.0549(8) Uani 1 1 d . . . . .
H82D H 0.239885 0.450839 0.783779 0.082 Uiso 1 1 calc R U . . .
H82E H 0.319974 0.435636 0.808070 0.082 Uiso 1 1 calc R U . . .
H82F H 0.226494 0.437812 0.853571 0.082 Uiso 1 1 calc R U . . .
C84A C 0.58767(15) 0.74494(10) 0.70754(10) 0.0307(5) Uani 1 1 d . . . . .
C83B C 0.36573(15) 0.25338(10) 0.70501(10) 0.0305(5) Uani 1 1 d . . . . .
C85A C 0.66944(15) 0.71343(10) 0.68981(11) 0.0344(6) Uani 1 1 d . . . . .
C84B C 0.33561(15) 0.24343(10) 0.76464(10) 0.0307(5) Uani 1 1 d . . . . .
C86A C 0.67300(15) 0.70057(10) 0.63392(11) 0.0347(6) Uani 1 1 d . . . . .
C85B C 0.25788(15) 0.20856(10) 0.78501(11) 0.0354(6) Uani 1 1 d . . . . .
C87A C 0.59906(15) 0.72196(10) 0.61683(10) 0.0336(6) Uani 1 1 d . . . . .
C86B C 0.19991(16) 0.18421(11) 0.83787(12) 0.0423(6) Uani 1 1 d . . . . .
H86B H 0.206022 0.188348 0.874631 0.051 Uiso 1 1 calc R U . . .
C88A C 0.59671(18) 0.71481(11) 0.56272(11) 0.0416(6) Uani 1 1 d . . . . .
H88A H 0.549293 0.728739 0.549318 0.050 Uiso 1 1 calc R U . . .
C87B C 0.13060(17) 0.15266(12) 0.83581(14) 0.0496(7) Uani 1 1 d . . . . .
H87B H 0.090286 0.135891 0.872149 0.060 Uiso 1 1 calc R U . . .
C89A C 0.6671(2) 0.68593(12) 0.52674(12) 0.0503(7) Uani 1 1 d . . . . .
H89A H 0.665739 0.681039 0.488982 0.060 Uiso 1 1 calc R U . . .
C88B C 0.11917(17) 0.14530(12) 0.78420(14) 0.0499(7) Uani 1 1 d . . . . .
H88B H 0.072349 0.123131 0.785343 0.060 Uiso 1 1 calc R U . . .
C90A C 0.7363(2) 0.66502(12) 0.54449(13) 0.0522(8) Uani 1 1 d . . . . .
H90A H 0.781479 0.645744 0.519179 0.063 Uiso 1 1 calc R U . . .
C89B C 0.17716(16) 0.17071(11) 0.72856(12) 0.0406(6) Uani 1 1 d . . . . .
C91A C 0.74146(17) 0.67176(11) 0.60007(12) 0.0431(7) Uani 1 1 d . . . . .
C90B C 0.24511(15) 0.20102(10) 0.73136(11) 0.0356(6) Uani 1 1 d . . . . .
C92A C 0.80960(18) 0.65419(12) 0.62419(14) 0.0519(8) Uani 1 1 d . . . . .
H92A H 0.857606 0.633775 0.602829 0.062 Uiso 1 1 calc R U . . .
C91B C 0.31031(15) 0.22781(10) 0.68021(11) 0.0329(6) Uani 1 1 d . . . . .
C93A C 0.80673(17) 0.66624(12) 0.67715(14) 0.0489(7) Uani 1 1 d . . . . .
H93A H 0.853261 0.654056 0.692070 0.059 Uiso 1 1 calc R U . . .
C92B C 0.30422(16) 0.22520(11) 0.62575(12) 0.0376(6) Uani 1 1 d . . . . .
H92B H 0.346360 0.242780 0.590752 0.045 Uiso 1 1 calc R U . . .
C94A C 0.73703(16) 0.69631(11) 0.71122(12) 0.0414(6) Uani 1 1 d . . . . .
H94A H 0.736953 0.704502 0.748175 0.050 Uiso 1 1 calc R U . . .
C94B C 0.17328(18) 0.16929(12) 0.67109(14) 0.0474(7) Uani 1 1 d . . . . .
H94B H 0.127761 0.149569 0.666903 0.057 Uiso 1 1 calc R U . . .
C93B C 0.23385(17) 0.19577(12) 0.62206(13) 0.0442(7) Uani 1 1 d . . . . .
H93B H 0.229246 0.194670 0.584123 0.053 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
C1A H1A 0.9500 . ?
C1A C2A 1.368(4) . ?
C1A C10A 1.423(4) . ?
N1A B1A 1.467(3) . ?
N1A C12A 1.403(3) . ?
N1A C13A 1.440(3) . ?
B1A N2A 1.456(3) . ?
B1A N3A 1.438(3) . ?
B2B N6B 1.439(3) . ?
B2B N7B 1.464(3) . ?
B2B N8B 1.454(3) . ?
B1B N1B 1.458(3) . ?
B1B N2B 1.458(3) . ?
B1B N3B 1.442(3) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.349(4) . ?
C1B C10B 1.422(4) . ?
N1B C11B 1.392(3) . ?
N1B C13B 1.444(3) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.419(4) . ?
N2A C11A 1.397(3) . ?
N2A C25A 1.441(3) . ?
B2A N6A 1.442(3) . ?
B2A N7A 1.454(3) . ?
B2A N8A 1.458(3) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.428(4) . ?
N2B C12B 1.400(3) . ?
N2B C25B 1.439(3) . ?
C3A C4A 1.429(4) . ?
C3A C8A 1.396(4) . ?
N3A C37A 1.413(3) . ?
N3A C47A 1.487(3) . ?
C3B C4B 1.415(4) . ?
C3B C8B 1.398(4) . ?
N3B C37B 1.410(3) . ?
N3B C47B 1.486(3) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.362(4) . ?
N4A C41A 1.456(3) . ?
N4A C42A 1.450(3) . ?
N4A C46A 1.422(3) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.354(4) . ?
N4B C41B 1.462(4) . ?
N4B C42B 1.457(3) . ?
N4B C46B 1.416(3) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.432(4) . ?
N5A C52A 1.456(3) . ?
N5A C53A 1.454(3) . ?
N5A C56A 1.408(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.443(4) . ?
N5B C52B 1.456(4) . ?
N5B C53B 1.453(4) . ?
N5B C57B 1.422(3) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.368(3) . ?
N6A C48A 1.474(3) . ?
N6A C58A 1.415(3) . ?
C7A C8A 1.428(4) . ?
C7A C12A 1.463(3) . ?
N7A C59A 1.443(3) . ?
N7A C84A 1.393(3) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.361(4) . ?
N6B C48B 1.490(3) . ?
N6B C58B 1.405(3) . ?
C8A C9A 1.426(4) . ?
N8A C71A 1.442(3) . ?
N8A C83A 1.401(3) . ?
C7B C8B 1.428(4) . ?
C7B C12B 1.471(3) . ?
N7B C71B 1.450(3) . ?
N7B C84B 1.405(3) . ?
C9A C10A 1.376(3) . ?
C9A C11A 1.468(3) . ?
C8B C9B 1.410(4) . ?
N8B C59B 1.447(3) . ?
N8B C83B 1.403(3) . ?
C10A H10A 0.9500 . ?
C9B C10B 1.376(4) . ?
C9B C11B 1.470(3) . ?
C11A C12A 1.351(3) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.352(3) . ?
C13A C14A 1.400(3) . ?
C13A C18A 1.412(3) . ?
C14A C15A 1.399(4) . ?
C14A C22A 1.524(4) . ?
C13B C14B 1.416(4) . ?
C13B C18B 1.399(4) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.387(4) . ?
C14B C15B 1.395(3) . ?
C14B C22B 1.516(4) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.365(4) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.373(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.389(4) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.378(4) . ?
C18A C19A 1.517(4) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.393(4) . ?
C19A H19A 1.0000 . ?
C19A C20A 1.530(4) . ?
C19A C21A 1.528(4) . ?
C18B C19B 1.511(4) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C19B H19B 1.0000 . ?
C19B C20B 1.536(4) . ?
C19B C21B 1.526(4) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C22A H22A 1.0000 . ?
C22A C23A 1.527(4) . ?
C22A C24A 1.527(4) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C22B H22B 1.0000 . ?
C22B C23B 1.533(4) . ?
C22B C24B 1.534(4) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C25A C26A 1.402(3) . ?
C25A C30A 1.406(3) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C26A C27A 1.397(3) . ?
C26A C34A 1.514(4) . ?
C25B C26B 1.413(3) . ?
C25B C30B 1.397(3) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.377(4) . ?
C26B C27B 1.393(3) . ?
C26B C34B 1.519(4) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.381(4) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.370(4) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.384(4) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.390(4) . ?
C30A C31A 1.529(4) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.392(3) . ?
C31A H31A 1.0000 . ?
C31A C32A 1.536(4) . ?
C31A C33A 1.529(4) . ?
C30B C31B 1.507(4) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C31B H31B 1.0000 . ?
C31B C32B 1.533(4) . ?
C31B C33B 1.518(4) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C34A H34A 1.0000 . ?
C34A C35A 1.521(4) . ?
C34A C36A 1.524(4) . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C34B H34B 1.0000 . ?
C34B C35B 1.513(4) . ?
C34B C36B 1.524(4) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C37A H37A 0.9500 . ?
C37A C38A 1.336(3) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C38A C39A 1.507(3) . ?
C38A C46A 1.459(3) . ?
C37B H37B 0.9500 . ?
C37B C38B 1.337(3) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.517(4) . ?
C38B C39B 1.498(4) . ?
C38B C46B 1.474(3) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40A C41A 1.503(4) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40B 1.515(4) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40B C41B 1.509(4) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A C43A 1.511(4) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43A C44A 1.535(3) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C42B C43B 1.517(4) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C44A C45A 1.512(3) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.526(3) . ?
C45A C46A 1.348(3) . ?
C45A C47A 1.508(3) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C44B C45B 1.505(3) . ?
C45B C46B 1.346(3) . ?
C45B C47B 1.512(3) . ?
C47A H47A 1.0000 . ?
C47A C48A 1.585(3) . ?
C48A H48A 1.0000 . ?
C48A C49A 1.508(3) . ?
C47B H47B 1.0000 . ?
C47B C48B 1.575(3) . ?
C49A C50A 1.503(3) . ?
C49A C56A 1.356(3) . ?
C48B H48B 1.0000 . ?
C48B C49B 1.512(3) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50A C51A 1.521(4) . ?
C49B C50B 1.502(3) . ?
C49B C57B 1.342(3) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C52A 1.514(4) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C50B C51B 1.519(4) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C52B 1.514(4) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C53A C54A 1.495(4) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C54A C55A 1.526(4) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C53B C54B 1.502(4) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C55A C57A 1.512(3) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C54B C55B 1.517(4) . ?
C56A C57A 1.461(3) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C55B C56B 1.512(3) . ?
C57A C58A 1.341(3) . ?
C56B C57B 1.463(4) . ?
C56B C58B 1.335(3) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.405(3) . ?
C59A C64A 1.402(3) . ?
C58B H58B 0.9500 . ?
C60A C61A 1.400(4) . ?
C60A C68A 1.522(4) . ?
C59B C60B 1.406(3) . ?
C59B C64B 1.405(3) . ?
C61A H61A 0.9500 . ?
C61A C62A 1.361(4) . ?
C60B C61B 1.392(3) . ?
C60B C68B 1.512(3) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.372(4) . ?
C61B H61B 0.9500 . ?
C61B C62B 1.378(4) . ?
C63A H63A 0.9500 . ?
C63A C64A 1.389(4) . ?
C62B H62B 0.9500 . ?
C62B C63B 1.387(3) . ?
C64A C65A 1.521(4) . ?
C63B H63B 0.9500 . ?
C63B C64B 1.390(3) . ?
C65A H65A 1.0000 . ?
C65A C66A 1.530(4) . ?
C65A C67A 1.528(3) . ?
C64B C65B 1.527(3) . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C65B H65B 1.0000 . ?
C65B C66B 1.531(4) . ?
C65B C67B 1.518(4) . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C68A H68A 1.0000 . ?
C68A C69A 1.528(4) . ?
C68A C70A 1.527(4) . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C68B H68B 1.0000 . ?
C68B C69B 1.527(3) . ?
C68B C70B 1.529(4) . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C71A C72A 1.397(3) . ?
C71A C76A 1.407(3) . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C72A C73A 1.389(3) . ?
C72A C80A 1.514(3) . ?
C71B C72B 1.409(3) . ?
C71B C76B 1.403(3) . ?
C73A H73A 0.9500 . ?
C73A C74A 1.374(4) . ?
C72B C73B 1.403(4) . ?
C72B C80B 1.514(4) . ?
C74A H74A 0.9500 . ?
C74A C75A 1.380(4) . ?
C73B H73B 0.9500 . ?
C73B C74B 1.372(4) . ?
C75A H75A 0.9500 . ?
C75A C76A 1.394(4) . ?
C74B H74B 0.9500 . ?
C74B C75B 1.376(4) . ?
C76A C77A 1.522(4) . ?
C75B H75B 0.9500 . ?
C75B C76B 1.392(3) . ?
C77A H77A 1.0000 . ?
C77A C78A 1.514(4) . ?
C77A C79A 1.520(4) . ?
C76B C77B 1.517(4) . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C77B H77B 1.0000 . ?
C77B C78B 1.526(4) . ?
C77B C79B 1.520(4) . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
C80A H80A 1.0000 . ?
C80A C81A 1.518(4) . ?
C80A C82A 1.535(4) . ?
C79B H79D 0.9800 . ?
C79B H79E 0.9800 . ?
C79B H79F 0.9800 . ?
C81A H81A 0.9800 . ?
C81A H81B 0.9800 . ?
C81A H81C 0.9800 . ?
C80B H80B 1.0000 . ?
C80B C81B 1.539(4) . ?
C80B C82B 1.526(4) . ?
C82A H82A 0.9800 . ?
C82A H82B 0.9800 . ?
C82A H82C 0.9800 . ?
C81B H81D 0.9800 . ?
C81B H81E 0.9800 . ?
C81B H81F 0.9800 . ?
C83A C84A 1.357(3) . ?
C83A C87A 1.464(3) . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 0.9800 . ?
C84A C85A 1.467(3) . ?
C83B C84B 1.348(3) . ?
C83B C91B 1.455(3) . ?
C85A C86A 1.424(3) . ?
C85A C94A 1.374(3) . ?
C84B C85B 1.464(3) . ?
C86A C87A 1.433(3) . ?
C86A C91A 1.384(3) . ?
C85B C86B 1.377(3) . ?
C85B C90B 1.424(3) . ?
C87A C88A 1.365(3) . ?
C86B H86B 0.9500 . ?
C86B C87B 1.422(4) . ?
C88A H88A 0.9500 . ?
C88A C89A 1.427(4) . ?
C87B H87B 0.9500 . ?
C87B C88B 1.365(4) . ?
C89A H89A 0.9500 . ?
C89A C90A 1.367(4) . ?
C88B H88B 0.9500 . ?
C88B C89B 1.426(4) . ?
C90A H90A 0.9500 . ?
C90A C91A 1.414(4) . ?
C89B C90B 1.394(3) . ?
C89B C94B 1.419(4) . ?
C91A C92A 1.422(4) . ?
C90B C91B 1.426(3) . ?
C92A H92A 0.9500 . ?
C92A C93A 1.351(4) . ?
C91B C92B 1.366(3) . ?
C93A H93A 0.9500 . ?
C93A C94A 1.415(4) . ?
C92B H92B 0.9500 . ?
C92B C93B 1.426(4) . ?
C94A H94A 0.9500 . ?
C94B H94B 0.9500 . ?
C94B C93B 1.357(4) . ?
C93B H93B 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
C2A C1A H1A 118.8 . . ?
C2A C1A C10A 122.5(3) . . ?
C10A C1A H1A 118.8 . . ?
C12A N1A B1A 106.24(19) . . ?
C12A N1A C13A 119.97(19) . . ?
C13A N1A B1A 131.5(2) . . ?
N2A B1A N1A 106.0(2) . . ?
N3A B1A N1A 127.5(2) . . ?
N3A B1A N2A 126.5(2) . . ?
N6B B2B N7B 127.3(2) . . ?
N6B B2B N8B 126.5(2) . . ?
N8B B2B N7B 106.1(2) . . ?
N1B B1B N2B 105.9(2) . . ?
N3B B1B N1B 127.6(2) . . ?
N3B B1B N2B 126.5(2) . . ?
C2B C1B H1B 118.8 . . ?
C2B C1B C10B 122.5(3) . . ?
C10B C1B H1B 118.8 . . ?
C11B N1B B1B 106.35(19) . . ?
C11B N1B C13B 116.75(19) . . ?
C13B N1B B1B 134.9(2) . . ?
C1A C2A H2A 119.9 . . ?
C1A C2A C3A 120.3(3) . . ?
C3A C2A H2A 119.9 . . ?
B1A N2A C25A 131.8(2) . . ?
C11A N2A B1A 106.68(19) . . ?
C11A N2A C25A 119.31(19) . . ?
N6A B2A N7A 126.3(2) . . ?
N6A B2A N8A 127.5(2) . . ?
N8A B2A N7A 106.10(19) . . ?
C1B C2B H2B 119.7 . . ?
C1B C2B C3B 120.6(3) . . ?
C3B C2B H2B 119.7 . . ?
C12B N2B B1B 106.86(19) . . ?
C12B N2B C25B 120.17(19) . . ?
C25B N2B B1B 130.2(2) . . ?
C2A C3A C4A 127.9(3) . . ?
C8A C3A C2A 117.0(2) . . ?
C8A C3A C4A 115.1(3) . . ?
B1A N3A C47A 123.39(19) . . ?
C37A N3A B1A 118.68(19) . . ?
C37A N3A C47A 114.09(19) . . ?
C4B C3B C2B 128.2(3) . . ?
C8B C3B C2B 116.3(3) . . ?
C8B C3B C4B 115.5(3) . . ?
B1B N3B C47B 124.37(19) . . ?
C37B N3B B1B 117.9(2) . . ?
C37B N3B C47B 114.40(18) . . ?
C3A C4A H4A 119.7 . . ?
C5A C4A C3A 120.6(3) . . ?
C5A C4A H4A 119.7 . . ?
C41A N4A C42A 114.9(2) . . ?
C46A N4A C41A 118.3(2) . . ?
C46A N4A C42A 114.5(2) . . ?
C3B C4B H4B 119.3 . . ?
C5B C4B C3B 121.4(3) . . ?
C5B C4B H4B 119.3 . . ?
C41B N4B C42B 113.8(2) . . ?
C46B N4B C41B 118.5(2) . . ?
C46B N4B C42B 114.3(2) . . ?
C4A C5A H5A 118.5 . . ?
C4A C5A C6A 123.0(3) . . ?
C6A C5A H5A 118.5 . . ?
C53A N5A C52A 114.4(2) . . ?
C56A N5A C52A 115.1(2) . . ?
C56A N5A C53A 118.4(2) . . ?
C4B C5B H5B 118.9 . . ?
C4B C5B C6B 122.2(3) . . ?
C6B C5B H5B 118.9 . . ?
C53B N5B C52B 114.3(2) . . ?
C57B N5B C52B 114.9(2) . . ?
C57B N5B C53B 118.4(2) . . ?
C5A C6A H6A 120.9 . . ?
C7A C6A C5A 118.3(3) . . ?
C7A C6A H6A 120.9 . . ?
B2A N6A C48A 123.78(19) . . ?
C58A N6A B2A 117.45(19) . . ?
C58A N6A C48A 114.36(18) . . ?
C6A C7A C8A 118.0(2) . . ?
C6A C7A C12A 138.1(2) . . ?
C8A C7A C12A 103.9(2) . . ?
C59A N7A B2A 131.05(19) . . ?
C84A N7A B2A 106.62(19) . . ?
C84A N7A C59A 120.27(18) . . ?
C5B C6B H6B 120.9 . . ?
C7B C6B C5B 118.3(3) . . ?
C7B C6B H6B 120.9 . . ?
B2B N6B C48B 123.10(18) . . ?
C58B N6B B2B 117.61(19) . . ?
C58B N6B C48B 114.54(18) . . ?
C3A C8A C7A 124.9(2) . . ?
C3A C8A C9A 122.8(2) . . ?
C9A C8A C7A 112.3(2) . . ?
C71A N8A B2A 130.72(19) . . ?
C83A N8A B2A 106.61(19) . . ?
C83A N8A C71A 120.46(18) . . ?
C6B C7B C8B 118.4(2) . . ?
C6B C7B C12B 138.1(2) . . ?
C8B C7B C12B 103.4(2) . . ?
C71B N7B B2B 132.2(2) . . ?
C84B N7B B2B 105.91(19) . . ?
C84B N7B C71B 119.47(19) . . ?
C8A C9A C11A 103.1(2) . . ?
C10A C9A C8A 118.8(2) . . ?
C10A C9A C11A 138.0(2) . . ?
C3B C8B C7B 124.2(3) . . ?
C9B C8B C3B 123.2(2) . . ?
C9B C8B C7B 112.6(2) . . ?
C59B N8B B2B 131.29(19) . . ?
C83B N8B B2B 106.92(18) . . ?
C83B N8B C59B 119.65(18) . . ?
C1A C10A H10A 120.8 . . ?
C9A C10A C1A 118.5(3) . . ?
C9A C10A H10A 120.8 . . ?
C8B C9B C11B 103.8(2) . . ?
C10B C9B C8B 118.9(2) . . ?
C10B C9B C11B 137.4(2) . . ?
N2A C11A C9A 138.2(2) . . ?
C12A C11A N2A 110.7(2) . . ?
C12A C11A C9A 110.9(2) . . ?
C1B C10B H10B 120.7 . . ?
C9B C10B C1B 118.6(3) . . ?
C9B C10B H10B 120.7 . . ?
N1A C12A C7A 139.8(2) . . ?
C11A C12A N1A 110.4(2) . . ?
C11A C12A C7A 109.8(2) . . ?
N1B C11B C9B 138.5(2) . . ?
C12B C11B N1B 111.2(2) . . ?
C12B C11B C9B 110.2(2) . . ?
C14A C13A N1A 120.0(2) . . ?
C14A C13A C18A 121.8(2) . . ?
C18A C13A N1A 118.2(2) . . ?
N2B C12B C7B 140.3(2) . . ?
C11B C12B N2B 109.7(2) . . ?
C11B C12B C7B 109.9(2) . . ?
C13A C14A C15A 117.6(2) . . ?
C13A C14A C22A 121.5(2) . . ?
C15A C14A C22A 120.8(2) . . ?
C14B C13B N1B 117.6(2) . . ?
C18B C13B N1B 119.5(2) . . ?
C18B C13B C14B 122.7(2) . . ?
C14A C15A H15A 119.4 . . ?
C14A C15A C16A 121.1(3) . . ?
C16A C15A H15A 119.4 . . ?
C13B C14B C22B 123.0(2) . . ?
C15B C14B C13B 116.8(2) . . ?
C15B C14B C22B 120.1(2) . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0(3) . . ?
C17A C16A H16A 120.0 . . ?
C14B C15B H15B 119.4 . . ?
C16B C15B C14B 121.3(3) . . ?
C16B C15B H15B 119.4 . . ?
C16A C17A H17A 119.1 . . ?
C16A C17A C18A 121.8(3) . . ?
C18A C17A H17A 119.1 . . ?
C15B C16B H16B 119.6 . . ?
C15B C16B C17B 120.7(3) . . ?
C17B C16B H16B 119.6 . . ?
C13A C18A C19A 122.7(2) . . ?
C17A C18A C13A 117.6(3) . . ?
C17A C18A C19A 119.7(2) . . ?
C16B C17B H17B 119.4 . . ?
C18B C17B C16B 121.3(3) . . ?
C18B C17B H17B 119.3 . . ?
C18A C19A H19A 107.7 . . ?
C18A C19A C20A 111.3(2) . . ?
C18A C19A C21A 113.2(3) . . ?
C20A C19A H19A 107.7 . . ?
C21A C19A H19A 107.7 . . ?
C21A C19A C20A 109.1(2) . . ?
C13B C18B C19B 121.4(2) . . ?
C17B C18B C13B 117.2(3) . . ?
C17B C18B C19B 121.4(2) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18B C19B H19B 107.5 . . ?
C18B C19B C20B 109.8(2) . . ?
C18B C19B C21B 113.7(3) . . ?
C20B C19B H19B 107.5 . . ?
C21B C19B H19B 107.5 . . ?
C21B C19B C20B 110.6(2) . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C14A C22A H22A 107.6 . . ?
C14A C22A C23A 111.1(2) . . ?
C14A C22A C24A 113.8(2) . . ?
C23A C22A H22A 107.6 . . ?
C23A C22A C24A 109.0(2) . . ?
C24A C22A H22A 107.6 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C14B C22B H22B 107.7 . . ?
C14B C22B C23B 112.3(2) . . ?
C14B C22B C24B 112.1(2) . . ?
C23B C22B H22B 107.7 . . ?
C23B C22B C24B 109.1(2) . . ?
C24B C22B H22B 107.7 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C26A C25A N2A 119.0(2) . . ?
C26A C25A C30A 122.1(2) . . ?
C30A C25A N2A 118.8(2) . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C25A C26A C27A 117.7(2) . . ?
C25A C26A C34A 122.8(2) . . ?
C27A C26A C34A 119.4(2) . . ?
C26B C25B N2B 118.6(2) . . ?
C30B C25B N2B 119.1(2) . . ?
C30B C25B C26B 122.2(2) . . ?
C26A C27A H27A 119.6 . . ?
C28A C27A C26A 120.9(3) . . ?
C28A C27A H27A 119.6 . . ?
C25B C26B C34B 121.9(2) . . ?
C27B C26B C25B 116.8(2) . . ?
C27B C26B C34B 121.2(2) . . ?
C27A C28A H28A 119.9 . . ?
C29A C28A C27A 120.2(3) . . ?
C29A C28A H28A 119.9 . . ?
C26B C27B H27B 118.9 . . ?
C28B C27B C26B 122.2(3) . . ?
C28B C27B H27B 118.9 . . ?
C28A C29A H29A 119.2 . . ?
C30A C29A C28A 121.6(3) . . ?
C30A C29A H29A 119.2 . . ?
C27B C28B H28B 120.1 . . ?
C27B C28B C29B 119.8(3) . . ?
C29B C28B H28B 120.1 . . ?
C25A C30A C31A 121.9(2) . . ?
C29A C30A C25A 117.4(2) . . ?
C29A C30A C31A 120.5(2) . . ?
C28B C29B H29B 119.5 . . ?
C28B C29B C30B 120.9(3) . . ?
C30B C29B H29B 119.5 . . ?
C30A C31A H31A 107.6 . . ?
C30A C31A C32A 109.8(2) . . ?
C30A C31A C33A 114.3(2) . . ?
C32A C31A H31A 107.6 . . ?
C33A C31A H31A 107.6 . . ?
C33A C31A C32A 109.6(2) . . ?
C25B C30B C29B 118.0(2) . . ?
C25B C30B C31B 122.2(2) . . ?
C29B C30B C31B 119.8(2) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30B C31B H31B 107.5 . . ?
C30B C31B C32B 110.6(2) . . ?
C30B C31B C33B 113.6(2) . . ?
C32B C31B H31B 107.5 . . ?
C33B C31B H31B 107.5 . . ?
C33B C31B C32B 109.9(2) . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C26A C34A H34A 107.9 . . ?
C26A C34A C35A 112.8(2) . . ?
C26A C34A C36A 110.4(2) . . ?
C35A C34A H34A 107.9 . . ?
C35A C34A C36A 109.7(2) . . ?
C36A C34A H34A 107.9 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C26B C34B H34B 107.6 . . ?
C26B C34B C35B 115.5(2) . . ?
C26B C34B C36B 109.4(2) . . ?
C35B C34B H34B 107.6 . . ?
C35B C34B C36B 108.8(2) . . ?
C36B C34B H34B 107.6 . . ?
C34A C36A H36A 109.5 . . ?
C34A C36A H36B 109.5 . . ?
C34A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
N3A C37A H37A 118.7 . . ?
C38A C37A N3A 122.5(2) . . ?
C38A C37A H37A 118.7 . . ?
C34B C36B H36D 109.5 . . ?
C34B C36B H36E 109.5 . . ?
C34B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C37A C38A C39A 122.1(2) . . ?
C37A C38A C46A 118.7(2) . . ?
C46A C38A C39A 119.2(2) . . ?
N3B C37B H37B 118.5 . . ?
C38B C37B N3B 122.9(2) . . ?
C38B C37B H37B 118.5 . . ?
C38A C39A H39A 109.7 . . ?
C38A C39A H39B 109.7 . . ?
C38A C39A C40A 109.9(2) . . ?
H39A C39A H39B 108.2 . . ?
C40A C39A H39A 109.7 . . ?
C40A C39A H39B 109.7 . . ?
C37B C38B C39B 122.8(2) . . ?
C37B C38B C46B 117.7(2) . . ?
C46B C38B C39B 119.6(2) . . ?
C39A C40A H40A 109.7 . . ?
C39A C40A H40B 109.7 . . ?
H40A C40A H40B 108.2 . . ?
C41A C40A C39A 109.6(2) . . ?
C41A C40A H40A 109.7 . . ?
C41A C40A H40B 109.7 . . ?
C38B C39B H39C 109.6 . . ?
C38B C39B H39D 109.6 . . ?
C38B C39B C40B 110.3(2) . . ?
H39C C39B H39D 108.1 . . ?
C40B C39B H39C 109.6 . . ?
C40B C39B H39D 109.6 . . ?
N4A C41A C40A 111.4(2) . . ?
N4A C41A H41A 109.4 . . ?
N4A C41A H41B 109.4 . . ?
C40A C41A H41A 109.4 . . ?
C40A C41A H41B 109.4 . . ?
H41A C41A H41B 108.0 . . ?
C39B C40B H40C 109.6 . . ?
C39B C40B H40D 109.6 . . ?
H40C C40B H40D 108.1 . . ?
C41B C40B C39B 110.2(2) . . ?
C41B C40B H40C 109.6 . . ?
C41B C40B H40D 109.6 . . ?
N4A C42A H42A 109.5 . . ?
N4A C42A H42B 109.5 . . ?
N4A C42A C43A 110.9(2) . . ?
H42A C42A H42B 108.0 . . ?
C43A C42A H42A 109.5 . . ?
C43A C42A H42B 109.5 . . ?
N4B C41B C40B 111.3(2) . . ?
N4B C41B H41C 109.4 . . ?
N4B C41B H41D 109.4 . . ?
C40B C41B H41C 109.4 . . ?
C40B C41B H41D 109.4 . . ?
H41C C41B H41D 108.0 . . ?
C42A C43A H43A 109.6 . . ?
C42A C43A H43B 109.6 . . ?
C42A C43A C44A 110.4(2) . . ?
H43A C43A H43B 108.1 . . ?
C44A C43A H43A 109.6 . . ?
C44A C43A H43B 109.6 . . ?
N4B C42B H42C 109.6 . . ?
N4B C42B H42D 109.6 . . ?
N4B C42B C43B 110.3(2) . . ?
H42C C42B H42D 108.1 . . ?
C43B C42B H42C 109.6 . . ?
C43B C42B H42D 109.6 . . ?
C43A C44A H44A 109.2 . . ?
C43A C44A H44B 109.2 . . ?
H44A C44A H44B 107.9 . . ?
C45A C44A C43A 111.8(2) . . ?
C45A C44A H44A 109.2 . . ?
C45A C44A H44B 109.2 . . ?
C42B C43B H43C 109.5 . . ?
C42B C43B H43D 109.5 . . ?
C42B C43B C44B 110.9(2) . . ?
H43C C43B H43D 108.0 . . ?
C44B C43B H43C 109.5 . . ?
C44B C43B H43D 109.5 . . ?
C46A C45A C44A 122.9(2) . . ?
C46A C45A C47A 119.0(2) . . ?
C47A C45A C44A 118.0(2) . . ?
C43B C44B H44C 109.4 . . ?
C43B C44B H44D 109.4 . . ?
H44C C44B H44D 108.0 . . ?
C45B C44B C43B 111.4(2) . . ?
C45B C44B H44C 109.4 . . ?
C45B C44B H44D 109.4 . . ?
N4A C46A C38A 118.3(2) . . ?
C45A C46A N4A 121.8(2) . . ?
C45A C46A C38A 119.6(2) . . ?
C44B C45B C47B 118.2(2) . . ?
C46B C45B C44B 123.3(2) . . ?
C46B C45B C47B 118.5(2) . . ?
N3A C47A C45A 110.76(18) . . ?
N3A C47A H47A 106.4 . . ?
N3A C47A C48A 109.82(18) . . ?
C45A C47A H47A 106.4 . . ?
C45A C47A C48A 116.31(19) . . ?
C48A C47A H47A 106.4 . . ?
N4B C46B C38B 117.4(2) . . ?
C45B C46B N4B 122.1(2) . . ?
C45B C46B C38B 120.2(2) . . ?
N6A C48A C47A 110.46(18) . . ?
N6A C48A H48A 106.5 . . ?
N6A C48A C49A 110.74(19) . . ?
C47A C48A H48A 106.5 . . ?
C49A C48A C47A 115.65(19) . . ?
C49A C48A H48A 106.5 . . ?
N3B C47B C45B 110.44(19) . . ?
N3B C47B H47B 106.6 . . ?
N3B C47B C48B 110.50(17) . . ?
C45B C47B H47B 106.6 . . ?
C45B C47B C48B 115.57(19) . . ?
C48B C47B H47B 106.6 . . ?
C50A C49A C48A 118.7(2) . . ?
C56A C49A C48A 118.7(2) . . ?
C56A C49A C50A 122.5(2) . . ?
N6B C48B C47B 109.99(17) . . ?
N6B C48B H48B 106.4 . . ?
N6B C48B C49B 110.65(18) . . ?
C47B C48B H48B 106.4 . . ?
C49B C48B C47B 116.33(19) . . ?
C49B C48B H48B 106.4 . . ?
C49A C50A H50A 109.4 . . ?
C49A C50A H50B 109.4 . . ?
C49A C50A C51A 111.3(2) . . ?
H50A C50A H50B 108.0 . . ?
C51A C50A H50A 109.4 . . ?
C51A C50A H50B 109.4 . . ?
C48B C49B C50B 118.5(2) . . ?
C57B C49B C48B 118.4(2) . . ?
C57B C49B C50B 123.0(2) . . ?
C50A C51A H51A 109.6 . . ?
C50A C51A H51B 109.6 . . ?
C50A C51A C52A 110.5(2) . . ?
H51A C51A H51B 108.1 . . ?
C52A C51A H51A 109.6 . . ?
C52A C51A H51B 109.6 . . ?
C49B C50B H50C 109.3 . . ?
C49B C50B H50D 109.3 . . ?
C49B C50B C51B 111.6(2) . . ?
H50C C50B H50D 108.0 . . ?
C51B C50B H50C 109.3 . . ?
C51B C50B H50D 109.3 . . ?
N5A C52A C51A 109.7(2) . . ?
N5A C52A H52A 109.7 . . ?
N5A C52A H52B 109.7 . . ?
C51A C52A H52A 109.7 . . ?
C51A C52A H52B 109.7 . . ?
H52A C52A H52B 108.2 . . ?
C50B C51B H51C 109.6 . . ?
C50B C51B H51D 109.6 . . ?
H51C C51B H51D 108.1 . . ?
C52B C51B C50B 110.3(2) . . ?
C52B C51B H51C 109.6 . . ?
C52B C51B H51D 109.6 . . ?
N5A C53A H53A 109.2 . . ?
N5A C53A H53B 109.2 . . ?
N5A C53A C54A 111.9(2) . . ?
H53A C53A H53B 107.9 . . ?
C54A C53A H53A 109.2 . . ?
C54A C53A H53B 109.2 . . ?
N5B C52B C51B 110.5(2) . . ?
N5B C52B H52C 109.5 . . ?
N5B C52B H52D 109.5 . . ?
C51B C52B H52C 109.5 . . ?
C51B C52B H52D 109.5 . . ?
H52C C52B H52D 108.1 . . ?
C53A C54A H54A 109.7 . . ?
C53A C54A H54B 109.7 . . ?
C53A C54A C55A 110.0(2) . . ?
H54A C54A H54B 108.2 . . ?
C55A C54A H54A 109.7 . . ?
C55A C54A H54B 109.7 . . ?
N5B C53B H53C 109.4 . . ?
N5B C53B H53D 109.4 . . ?
N5B C53B C54B 111.0(2) . . ?
H53C C53B H53D 108.0 . . ?
C54B C53B H53C 109.4 . . ?
C54B C53B H53D 109.4 . . ?
C54A C55A H55A 109.7 . . ?
C54A C55A H55B 109.7 . . ?
H55A C55A H55B 108.2 . . ?
C57A C55A C54A 109.9(2) . . ?
C57A C55A H55A 109.7 . . ?
C57A C55A H55B 109.7 . . ?
C53B C54B H54C 109.6 . . ?
C53B C54B H54D 109.6 . . ?
C53B C54B C55B 110.3(2) . . ?
H54C C54B H54D 108.1 . . ?
C55B C54B H54C 109.6 . . ?
C55B C54B H54D 109.6 . . ?
N5A C56A C57A 117.9(2) . . ?
C49A C56A N5A 122.1(2) . . ?
C49A C56A C57A 119.6(2) . . ?
C54B C55B H55C 109.6 . . ?
C54B C55B H55D 109.6 . . ?
H55C C55B H55D 108.1 . . ?
C56B C55B C54B 110.4(2) . . ?
C56B C55B H55C 109.6 . . ?
C56B C55B H55D 109.6 . . ?
C56A C57A C55A 119.3(2) . . ?
C58A C57A C55A 122.4(2) . . ?
C58A C57A C56A 118.3(2) . . ?
C57B C56B C55B 119.5(2) . . ?
C58B C56B C55B 122.2(2) . . ?
C58B C56B C57B 118.2(2) . . ?
N6A C58A H58A 118.8 . . ?
C57A C58A N6A 122.4(2) . . ?
C57A C58A H58A 118.8 . . ?
N5B C57B C56B 117.3(2) . . ?
C49B C57B N5B 121.9(2) . . ?
C49B C57B C56B 120.4(2) . . ?
C60A C59A N7A 118.1(2) . . ?
C60A C59A C64A 122.3(2) . . ?
C64A C59A N7A 119.6(2) . . ?
N6B C58B H58B 118.7 . . ?
C56B C58B N6B 122.6(2) . . ?
C56B C58B H58B 118.7 . . ?
C59A C60A C61A 116.9(2) . . ?
C59A C60A C68A 123.5(2) . . ?
C61A C60A C68A 119.6(2) . . ?
C60B C59B N8B 118.9(2) . . ?
C64B C59B N8B 119.0(2) . . ?
C64B C59B C60B 122.1(2) . . ?
C60A C61A H61A 119.3 . . ?
C62A C61A C60A 121.4(3) . . ?
C62A C61A H61A 119.3 . . ?
C59B C60B C61B 117.1(2) . . ?
C59B C60B C68B 122.7(2) . . ?
C61B C60B C68B 120.0(2) . . ?
C61A C62A H62A 119.6 . . ?
C63A C62A C61A 120.7(3) . . ?
C63A C62A H62A 119.6 . . ?
C60B C61B H61B 119.0 . . ?
C62B C61B C60B 121.9(2) . . ?
C62B C61B H61B 119.0 . . ?
C62A C63A H63A 119.4 . . ?
C62A C63A C64A 121.3(3) . . ?
C64A C63A H63A 119.4 . . ?
C61B C62B H62B 120.0 . . ?
C61B C62B C63B 120.0(2) . . ?
C63B C62B H62B 120.0 . . ?
C59A C64A C63A 117.3(2) . . ?
C59A C64A C65A 121.5(2) . . ?
C63A C64A C65A 121.1(2) . . ?
C62B C63B H63B 119.6 . . ?
C64B C63B C62B 120.7(2) . . ?
C64B C63B H63B 119.6 . . ?
C64A C65A H65A 107.8 . . ?
C64A C65A C66A 110.6(2) . . ?
C64A C65A C67A 113.4(2) . . ?
C66A C65A H65A 107.8 . . ?
C66A C65A C67A 109.2(2) . . ?
C67A C65A H65A 107.8 . . ?
C59B C64B C63B 118.2(2) . . ?
C59B C64B C65B 121.7(2) . . ?
C63B C64B C65B 120.2(2) . . ?
C65A C66A H66A 109.5 . . ?
C65A C66A H66B 109.5 . . ?
C65A C66A H66C 109.5 . . ?
H66A C66A H66B 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C64B C65B H65B 107.5 . . ?
C64B C65B C66B 111.6(2) . . ?
C66B C65B H65B 107.5 . . ?
C67B C65B C64B 112.1(2) . . ?
C67B C65B H65B 107.5 . . ?
C67B C65B C66B 110.4(2) . . ?
C65A C67A H67A 109.5 . . ?
C65A C67A H67B 109.5 . . ?
C65A C67A H67C 109.5 . . ?
H67A C67A H67B 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
C65B C66B H66D 109.5 . . ?
C65B C66B H66E 109.5 . . ?
C65B C66B H66F 109.5 . . ?
H66D C66B H66E 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C60A C68A H68A 107.9 . . ?
C60A C68A C69A 111.8(2) . . ?
C60A C68A C70A 112.2(2) . . ?
C69A C68A H68A 107.9 . . ?
C69A C68A C70A 109.1(2) . . ?
C70A C68A H68A 107.9 . . ?
C65B C67B H67D 109.5 . . ?
C65B C67B H67E 109.5 . . ?
C65B C67B H67F 109.5 . . ?
H67D C67B H67E 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
C68A C69A H69A 109.5 . . ?
C68A C69A H69B 109.5 . . ?
C68A C69A H69C 109.5 . . ?
H69A C69A H69B 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C60B C68B H68B 107.4 . . ?
C60B C68B C69B 114.2(2) . . ?
C60B C68B C70B 110.3(2) . . ?
C69B C68B H68B 107.4 . . ?
C69B C68B C70B 109.7(2) . . ?
C70B C68B H68B 107.4 . . ?
C68A C70A H70A 109.5 . . ?
C68A C70A H70B 109.5 . . ?
C68A C70A H70C 109.5 . . ?
H70A C70A H70B 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C68B C69B H69D 109.5 . . ?
C68B C69B H69E 109.5 . . ?
C68B C69B H69F 109.5 . . ?
H69D C69B H69E 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C72A C71A N8A 119.6(2) . . ?
C72A C71A C76A 121.9(2) . . ?
C76A C71A N8A 118.4(2) . . ?
C68B C70B H70D 109.5 . . ?
C68B C70B H70E 109.5 . . ?
C68B C70B H70F 109.5 . . ?
H70D C70B H70E 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C71A C72A C73A 117.9(2) . . ?
C71A C72A C80A 122.0(2) . . ?
C73A C72A C80A 120.1(2) . . ?
C72B C71B N7B 117.8(2) . . ?
C76B C71B N7B 120.0(2) . . ?
C76B C71B C72B 122.1(2) . . ?
C72A C73A H73A 119.1 . . ?
C72A C73A C74A 121.7(3) . . ?
C74A C73A H73A 119.1 . . ?
C71B C72B C73B 117.2(2) . . ?
C71B C72B C80B 123.3(2) . . ?
C73B C72B C80B 119.5(2) . . ?
C73A C74A H74A 120.3 . . ?
C75A C74A C73A 119.5(2) . . ?
C75A C74A H74A 120.3 . . ?
C72B C73B H73B 119.3 . . ?
C74B C73B C72B 121.3(3) . . ?
C74B C73B H73B 119.3 . . ?
C74A C75A H75A 119.1 . . ?
C74A C75A C76A 121.8(2) . . ?
C76A C75A H75A 119.1 . . ?
C73B C74B H74B 119.9 . . ?
C73B C74B C75B 120.2(3) . . ?
C75B C74B H74B 119.9 . . ?
C71A C76A C77A 122.5(2) . . ?
C75A C76A C71A 117.2(2) . . ?
C75A C76A C77A 120.3(2) . . ?
C74B C75B H75B 119.2 . . ?
C74B C75B C76B 121.7(3) . . ?
C76B C75B H75B 119.2 . . ?
C76A C77A H77A 107.5 . . ?
C76A C77A C78A 110.7(3) . . ?
C76A C77A C79A 114.2(2) . . ?
C78A C77A H77A 107.5 . . ?
C79A C77A H77A 107.5 . . ?
C79A C77A C78A 109.2(2) . . ?
C71B C76B C77B 121.7(2) . . ?
C75B C76B C71B 117.5(2) . . ?
C75B C76B C77B 120.7(2) . . ?
C77A C78A H78A 109.5 . . ?
C77A C78A H78B 109.5 . . ?
C77A C78A H78C 109.5 . . ?
H78A C78A H78B 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
C76B C77B H77B 107.5 . . ?
C76B C77B C78B 113.6(2) . . ?
C76B C77B C79B 110.3(2) . . ?
C78B C77B H77B 107.5 . . ?
C79B C77B H77B 107.5 . . ?
C79B C77B C78B 110.3(2) . . ?
C77A C79A H79A 109.5 . . ?
C77A C79A H79B 109.5 . . ?
C77A C79A H79C 109.5 . . ?
H79A C79A H79B 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
C77B C78B H78D 109.5 . . ?
C77B C78B H78E 109.5 . . ?
C77B C78B H78F 109.5 . . ?
H78D C78B H78E 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
C72A C80A H80A 107.5 . . ?
C72A C80A C81A 111.6(2) . . ?
C72A C80A C82A 112.5(2) . . ?
C81A C80A H80A 107.5 . . ?
C81A C80A C82A 110.0(2) . . ?
C82A C80A H80A 107.5 . . ?
C77B C79B H79D 109.5 . . ?
C77B C79B H79E 109.5 . . ?
C77B C79B H79F 109.5 . . ?
H79D C79B H79E 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?
C80A C81A H81A 109.5 . . ?
C80A C81A H81B 109.5 . . ?
C80A C81A H81C 109.5 . . ?
H81A C81A H81B 109.5 . . ?
H81A C81A H81C 109.5 . . ?
H81B C81A H81C 109.5 . . ?
C72B C80B H80B 107.6 . . ?
C72B C80B C81B 112.1(2) . . ?
C72B C80B C82B 112.0(2) . . ?
C81B C80B H80B 107.6 . . ?
C82B C80B H80B 107.6 . . ?
C82B C80B C81B 109.6(2) . . ?
C80A C82A H82A 109.5 . . ?
C80A C82A H82B 109.5 . . ?
C80A C82A H82C 109.5 . . ?
H82A C82A H82B 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
C80B C81B H81D 109.5 . . ?
C80B C81B H81E 109.5 . . ?
C80B C81B H81F 109.5 . . ?
H81D C81B H81E 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 109.5 . . ?
N8A C83A C87A 140.1(2) . . ?
C84A C83A N8A 109.9(2) . . ?
C84A C83A C87A 109.7(2) . . ?
C80B C82B H82D 109.5 . . ?
C80B C82B H82E 109.5 . . ?
C80B C82B H82F 109.5 . . ?
H82D C82B H82E 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
N7A C84A C85A 138.2(2) . . ?
C83A C84A N7A 110.8(2) . . ?
C83A C84A C85A 110.8(2) . . ?
N8B C83B C91B 138.8(2) . . ?
C84B C83B N8B 110.0(2) . . ?
C84B C83B C91B 110.9(2) . . ?
C86A C85A C84A 103.3(2) . . ?
C94A C85A C84A 138.2(2) . . ?
C94A C85A C86A 118.5(2) . . ?
N7B C84B C85B 138.8(2) . . ?
C83B C84B N7B 111.0(2) . . ?
C83B C84B C85B 110.0(2) . . ?
C85A C86A C87A 112.3(2) . . ?
C91A C86A C85A 123.1(2) . . ?
C91A C86A C87A 124.7(2) . . ?
C86B C85B C84B 138.2(2) . . ?
C86B C85B C90B 118.4(2) . . ?
C90B C85B C84B 103.4(2) . . ?
C86A C87A C83A 103.9(2) . . ?
C88A C87A C83A 138.3(2) . . ?
C88A C87A C86A 117.8(2) . . ?
C85B C86B H86B 121.0 . . ?
C85B C86B C87B 118.0(3) . . ?
C87B C86B H86B 121.0 . . ?
C87A C88A H88A 120.8 . . ?
C87A C88A C89A 118.5(3) . . ?
C89A C88A H88A 120.8 . . ?
C86B C87B H87B 118.4 . . ?
C88B C87B C86B 123.2(3) . . ?
C88B C87B H87B 118.4 . . ?
C88A C89A H89A 118.7 . . ?
C90A C89A C88A 122.6(3) . . ?
C90A C89A H89A 118.7 . . ?
C87B C88B H88B 119.8 . . ?
C87B C88B C89B 120.3(3) . . ?
C89B C88B H88B 119.8 . . ?
C89A C90A H90A 119.6 . . ?
C89A C90A C91A 120.7(3) . . ?
C91A C90A H90A 119.6 . . ?
C90B C89B C88B 115.7(3) . . ?
C90B C89B C94B 116.5(2) . . ?
C94B C89B C88B 127.8(3) . . ?
C86A C91A C90A 115.7(3) . . ?
C86A C91A C92A 116.6(3) . . ?
C90A C91A C92A 127.6(3) . . ?
C85B C90B C91B 112.4(2) . . ?
C89B C90B C85B 124.3(2) . . ?
C89B C90B C91B 123.3(2) . . ?
C91A C92A H92A 119.7 . . ?
C93A C92A C91A 120.7(3) . . ?
C93A C92A H92A 119.7 . . ?
C90B C91B C83B 103.3(2) . . ?
C92B C91B C83B 138.5(2) . . ?
C92B C91B C90B 118.2(2) . . ?
C92A C93A H93A 118.8 . . ?
C92A C93A C94A 122.5(3) . . ?
C94A C93A H93A 118.8 . . ?
C91B C92B H92B 120.4 . . ?
C91B C92B C93B 119.2(2) . . ?
C93B C92B H92B 120.4 . . ?
C85A C94A C93A 118.7(3) . . ?
C85A C94A H94A 120.7 . . ?
C93A C94A H94A 120.7 . . ?
C89B C94B H94B 119.6 . . ?
C93B C94B C89B 120.7(3) . . ?
C93B C94B H94B 119.6 . . ?
C92B C93B H93B 119.0 . . ?
C94B C93B C92B 122.0(3) . . ?
C94B C93B H93B 119.0 . . ?

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
C1A C2A C3A C4A -177.4(3) . . . . ?
C1A C2A C3A C8A 0.5(4) . . . . ?
N1A B1A N2A C11A -0.5(2) . . . . ?
N1A B1A N2A C25A -162.9(2) . . . . ?
N1A B1A N3A C37A 48.0(3) . . . . ?
N1A B1A N3A C47A -155.3(2) . . . . ?
N1A C13A C14A C15A 179.3(2) . . . . ?
N1A C13A C14A C22A 1.3(4) . . . . ?
N1A C13A C18A C17A -179.5(2) . . . . ?
N1A C13A C18A C19A 0.4(4) . . . . ?
B1A N1A C12A C7A 178.6(3) . . . . ?
B1A N1A C12A C11A 0.1(3) . . . . ?
B1A N1A C13A C14A 98.2(3) . . . . ?
B1A N1A C13A C18A -82.6(3) . . . . ?
B1A N2A C11A C9A -173.7(3) . . . . ?
B1A N2A C11A C12A 0.6(3) . . . . ?
B1A N2A C25A C26A -116.5(3) . . . . ?
B1A N2A C25A C30A 66.9(3) . . . . ?
B1A N3A C37A C38A 133.0(3) . . . . ?
B1A N3A C47A C45A -114.0(2) . . . . ?
B1A N3A C47A C48A 116.2(2) . . . . ?
B2B N6B C48B C47B -118.6(2) . . . . ?
B2B N6B C48B C49B 111.5(2) . . . . ?
B2B N6B C58B C56B -131.4(2) . . . . ?
B2B N7B C71B C72B 87.6(3) . . . . ?
B2B N7B C71B C76B -95.3(3) . . . . ?
B2B N7B C84B C83B 0.2(3) . . . . ?
B2B N7B C84B C85B -175.0(3) . . . . ?
B2B N8B C59B C60B -71.5(3) . . . . ?
B2B N8B C59B C64B 112.1(3) . . . . ?
B2B N8B C83B C84B 0.0(2) . . . . ?
B2B N8B C83B C91B 172.8(3) . . . . ?
B1B N1B C11B C9B -177.7(3) . . . . ?
B1B N1B C11B C12B -0.8(3) . . . . ?
B1B N1B C13B C14B 86.3(3) . . . . ?
B1B N1B C13B C18B -98.6(3) . . . . ?
B1B N2B C12B C7B 174.7(3) . . . . ?
B1B N2B C12B C11B -0.6(3) . . . . ?
B1B N2B C25B C26B -66.2(3) . . . . ?
B1B N2B C25B C30B 117.3(3) . . . . ?
B1B N3B C37B C38B -135.3(2) . . . . ?
B1B N3B C47B C45B 114.7(2) . . . . ?
B1B N3B C47B C48B -116.2(2) . . . . ?
C1B C2B C3B C4B -177.2(3) . . . . ?
C1B C2B C3B C8B 0.1(4) . . . . ?
N1B B1B N2B C12B 0.1(2) . . . . ?
N1B B1B N2B C25B 160.6(2) . . . . ?
N1B B1B N3B C37B -45.3(3) . . . . ?
N1B B1B N3B C47B 156.4(2) . . . . ?
N1B C11B C12B N2B 0.9(3) . . . . ?
N1B C11B C12B C7B -176.0(2) . . . . ?
N1B C13B C14B C15B 172.6(2) . . . . ?
N1B C13B C14B C22B -6.4(3) . . . . ?
N1B C13B C18B C17B -172.9(2) . . . . ?
N1B C13B C18B C19B 3.9(4) . . . . ?
C2A C1A C10A C9A 1.1(4) . . . . ?
C2A C3A C4A C5A 175.2(3) . . . . ?
C2A C3A C8A C7A -175.6(2) . . . . ?
C2A C3A C8A C9A 2.9(4) . . . . ?
N2A B1A N3A C37A -128.3(3) . . . . ?
N2A B1A N3A C47A 28.3(4) . . . . ?
N2A C11A C12A N1A -0.4(3) . . . . ?
N2A C11A C12A C7A -179.40(19) . . . . ?
N2A C25A C26A C27A -175.3(2) . . . . ?
N2A C25A C26A C34A 5.7(4) . . . . ?
N2A C25A C30A C29A 176.5(2) . . . . ?
N2A C25A C30A C31A 1.6(4) . . . . ?
B2A N6A C48A C47A 119.2(2) . . . . ?
B2A N6A C48A C49A -111.3(2) . . . . ?
B2A N6A C58A C57A 131.5(2) . . . . ?
B2A N7A C59A C60A -89.9(3) . . . . ?
B2A N7A C59A C64A 91.1(3) . . . . ?
B2A N7A C84A C83A -0.1(3) . . . . ?
B2A N7A C84A C85A 173.9(3) . . . . ?
B2A N8A C71A C72A -107.1(3) . . . . ?
B2A N8A C71A C76A 75.0(3) . . . . ?
B2A N8A C83A C84A 1.2(3) . . . . ?
B2A N8A C83A C87A -171.4(3) . . . . ?
C2B C1B C10B C9B -0.1(5) . . . . ?
C2B C3B C4B C5B 175.8(3) . . . . ?
C2B C3B C8B C7B -178.7(2) . . . . ?
C2B C3B C8B C9B -0.2(4) . . . . ?
N2B B1B N1B C11B 0.4(3) . . . . ?
N2B B1B N1B C13B -162.3(2) . . . . ?
N2B B1B N3B C37B 132.5(2) . . . . ?
N2B B1B N3B C47B -25.8(4) . . . . ?
N2B C25B C26B C27B -175.4(2) . . . . ?
N2B C25B C26B C34B 1.2(3) . . . . ?
N2B C25B C30B C29B 174.1(2) . . . . ?
N2B C25B C30B C31B -6.6(4) . . . . ?
C3A C4A C5A C6A 0.8(4) . . . . ?
C3A C8A C9A C10A -4.3(4) . . . . ?
C3A C8A C9A C11A 179.0(2) . . . . ?
N3A B1A N2A C11A 176.5(2) . . . . ?
N3A B1A N2A C25A 14.1(4) . . . . ?
N3A C37A C38A C39A 176.2(2) . . . . ?
N3A C37A C38A C46A -5.3(4) . . . . ?
N3A C47A C48A N6A 172.54(17) . . . . ?
N3A C47A C48A C49A 45.8(3) . . . . ?
C3B C4B C5B C6B 2.2(4) . . . . ?
C3B C8B C9B C10B 0.1(4) . . . . ?
C3B C8B C9B C11B -179.2(2) . . . . ?
N3B B1B N1B C11B 178.5(2) . . . . ?
N3B B1B N1B C13B 15.8(4) . . . . ?
N3B B1B N2B C12B -178.1(2) . . . . ?
N3B B1B N2B C25B -17.5(4) . . . . ?
N3B C37B C38B C39B -174.7(2) . . . . ?
N3B C37B C38B C46B 6.4(4) . . . . ?
N3B C47B C48B N6B -174.44(18) . . . . ?
N3B C47B C48B C49B -47.7(3) . . . . ?
C4A C3A C8A C7A 2.6(4) . . . . ?
C4A C3A C8A C9A -178.9(2) . . . . ?
C4A C5A C6A C7A 1.4(4) . . . . ?
N4A C42A C43A C44A 60.1(3) . . . . ?
C4B C3B C8B C7B -1.1(4) . . . . ?
C4B C3B C8B C9B 177.4(2) . . . . ?
C4B C5B C6B C7B -0.2(4) . . . . ?
N4B C42B C43B C44B -60.1(3) . . . . ?
C5A C6A C7A C8A -1.6(4) . . . . ?
C5A C6A C7A C12A 179.1(3) . . . . ?
N5A C53A C54A C55A -59.2(3) . . . . ?
N5A C56A C57A C55A 22.8(3) . . . . ?
N5A C56A C57A C58A -155.8(2) . . . . ?
C5B C6B C7B C8B -2.3(4) . . . . ?
C5B C6B C7B C12B -178.2(3) . . . . ?
N5B C53B C54B C55B 59.9(3) . . . . ?
C6A C7A C8A C3A -0.4(4) . . . . ?
C6A C7A C8A C9A -179.0(2) . . . . ?
C6A C7A C12A N1A 2.7(5) . . . . ?
C6A C7A C12A C11A -178.8(3) . . . . ?
N6A B2A N7A C59A -12.5(4) . . . . ?
N6A B2A N7A C84A -175.7(2) . . . . ?
N6A B2A N8A C71A 12.6(4) . . . . ?
N6A B2A N8A C83A 175.2(2) . . . . ?
N6A C48A C49A C50A 142.4(2) . . . . ?
N6A C48A C49A C56A -34.9(3) . . . . ?
C7A C8A C9A C10A 174.4(2) . . . . ?
C7A C8A C9A C11A -2.3(3) . . . . ?
N7A B2A N6A C48A -153.5(2) . . . . ?
N7A B2A N6A C58A 51.4(3) . . . . ?
N7A B2A N8A C71A -163.9(2) . . . . ?
N7A B2A N8A C83A -1.2(2) . . . . ?
N7A C59A C60A C61A 178.8(2) . . . . ?
N7A C59A C60A C68A -1.1(3) . . . . ?
N7A C59A C64A C63A -177.3(2) . . . . ?
N7A C59A C64A C65A 5.7(3) . . . . ?
N7A C84A C85A C86A -173.0(3) . . . . ?
N7A C84A C85A C94A 5.3(5) . . . . ?
C6B C7B C8B C3B 3.0(4) . . . . ?
C6B C7B C8B C9B -175.7(2) . . . . ?
C6B C7B C12B N2B -1.1(6) . . . . ?
C6B C7B C12B C11B 174.3(3) . . . . ?
N6B B2B N7B C71B 16.1(4) . . . . ?
N6B B2B N7B C84B 177.8(2) . . . . ?
N6B B2B N8B C59B -15.1(4) . . . . ?
N6B B2B N8B C83B -177.8(2) . . . . ?
N6B C48B C49B C50B -143.0(2) . . . . ?
N6B C48B C49B C57B 34.4(3) . . . . ?
C8A C3A C4A C5A -2.7(4) . . . . ?
C8A C7A C12A N1A -176.6(3) . . . . ?
C8A C7A C12A C11A 1.9(3) . . . . ?
C8A C9A C10A C1A 2.2(4) . . . . ?
C8A C9A C11A N2A 177.8(3) . . . . ?
C8A C9A C11A C12A 3.5(3) . . . . ?
N8A B2A N6A C48A 30.7(4) . . . . ?
N8A B2A N6A C58A -124.4(3) . . . . ?
N8A B2A N7A C59A 164.0(2) . . . . ?
N8A B2A N7A C84A 0.8(2) . . . . ?
N8A C71A C72A C73A -177.8(2) . . . . ?
N8A C71A C72A C80A 1.7(3) . . . . ?
N8A C71A C76A C75A 178.2(2) . . . . ?
N8A C71A C76A C77A 0.1(3) . . . . ?
N8A C83A C84A N7A -0.7(3) . . . . ?
N8A C83A C84A C85A -176.46(19) . . . . ?
N8A C83A C87A C86A 173.9(3) . . . . ?
N8A C83A C87A C88A -3.0(5) . . . . ?
C7B C8B C9B C10B 178.8(2) . . . . ?
C7B C8B C9B C11B -0.5(3) . . . . ?
N7B B2B N6B C48B 154.0(2) . . . . ?
N7B B2B N6B C58B -51.8(3) . . . . ?
N7B B2B N8B C59B 162.9(2) . . . . ?
N7B B2B N8B C83B 0.1(2) . . . . ?
N7B C71B C72B C73B 177.5(2) . . . . ?
N7B C71B C72B C80B -2.5(4) . . . . ?
N7B C71B C76B C75B -178.2(2) . . . . ?
N7B C71B C76B C77B -2.7(4) . . . . ?
N7B C84B C85B C86B -5.9(5) . . . . ?
N7B C84B C85B C90B 173.6(3) . . . . ?
C9A C11A C12A N1A 175.49(19) . . . . ?
C9A C11A C12A C7A -3.5(3) . . . . ?
C8B C3B C4B C5B -1.5(4) . . . . ?
C8B C7B C12B N2B -177.4(3) . . . . ?
C8B C7B C12B C11B -2.1(3) . . . . ?
C8B C9B C10B C1B 0.0(4) . . . . ?
C8B C9B C11B N1B 176.1(3) . . . . ?
C8B C9B C11B C12B -0.9(3) . . . . ?
N8B B2B N6B C48B -28.5(3) . . . . ?
N8B B2B N6B C58B 125.7(2) . . . . ?
N8B B2B N7B C71B -161.9(2) . . . . ?
N8B B2B N7B C84B -0.2(2) . . . . ?
N8B C59B C60B C61B -175.6(2) . . . . ?
N8B C59B C60B C68B 0.2(3) . . . . ?
N8B C59B C64B C63B 174.7(2) . . . . ?
N8B C59B C64B C65B -5.1(3) . . . . ?
N8B C83B C84B N7B -0.1(3) . . . . ?
N8B C83B C84B C85B 176.49(18) . . . . ?
N8B C83B C91B C90B -173.6(3) . . . . ?
N8B C83B C91B C92B 3.7(5) . . . . ?
C10A C1A C2A C3A -2.5(4) . . . . ?
C10A C9A C11A N2A 2.1(5) . . . . ?
C10A C9A C11A C12A -172.2(3) . . . . ?
C9B C11B C12B N2B 178.71(19) . . . . ?
C9B C11B C12B C7B 1.9(3) . . . . ?
C11A N2A C25A C26A 83.0(3) . . . . ?
C11A N2A C25A C30A -93.6(3) . . . . ?
C11A C9A C10A C1A 177.4(3) . . . . ?
C10B C1B C2B C3B 0.0(5) . . . . ?
C10B C9B C11B N1B -3.1(6) . . . . ?
C10B C9B C11B C12B 180.0(3) . . . . ?
C12A N1A B1A N2A 0.2(2) . . . . ?
C12A N1A B1A N3A -176.7(2) . . . . ?
C12A N1A C13A C14A -101.5(3) . . . . ?
C12A N1A C13A C18A 77.8(3) . . . . ?
C12A C7A C8A C3A 179.1(2) . . . . ?
C12A C7A C8A C9A 0.4(3) . . . . ?
C11B N1B C13B C14B -75.0(3) . . . . ?
C11B N1B C13B C18B 100.0(3) . . . . ?
C11B C9B C10B C1B 179.1(3) . . . . ?
C13A N1A B1A N2A 162.6(2) . . . . ?
C13A N1A B1A N3A -14.4(4) . . . . ?
C13A N1A C12A C7A 13.8(4) . . . . ?
C13A N1A C12A C11A -164.7(2) . . . . ?
C13A C14A C15A C16A -0.1(4) . . . . ?
C13A C14A C22A C23A 81.1(3) . . . . ?
C13A C14A C22A C24A -155.4(2) . . . . ?
C13A C18A C19A C20A -110.6(3) . . . . ?
C13A C18A C19A C21A 126.2(3) . . . . ?
C12B N2B C25B C26B 92.1(3) . . . . ?
C12B N2B C25B C30B -84.4(3) . . . . ?
C12B C7B C8B C3B -179.8(2) . . . . ?
C12B C7B C8B C9B 1.6(3) . . . . ?
C14A C13A C18A C17A -0.2(4) . . . . ?
C14A C13A C18A C19A 179.6(2) . . . . ?
C14A C15A C16A C17A 0.3(4) . . . . ?
C13B N1B C11B C9B -11.4(4) . . . . ?
C13B N1B C11B C12B 165.6(2) . . . . ?
C13B C14B C15B C16B 0.9(4) . . . . ?
C13B C14B C22B C23B -120.7(3) . . . . ?
C13B C14B C22B C24B 116.1(3) . . . . ?
C13B C18B C19B C20B -86.4(3) . . . . ?
C13B C18B C19B C21B 149.1(2) . . . . ?
C15A C14A C22A C23A -96.8(3) . . . . ?
C15A C14A C22A C24A 26.7(3) . . . . ?
C15A C16A C17A C18A -0.5(4) . . . . ?
C14B C13B C18B C17B 1.8(4) . . . . ?
C14B C13B C18B C19B 178.7(2) . . . . ?
C14B C15B C16B C17B 0.8(4) . . . . ?
C16A C17A C18A C13A 0.4(4) . . . . ?
C16A C17A C18A C19A -179.5(3) . . . . ?
C15B C14B C22B C23B 60.3(3) . . . . ?
C15B C14B C22B C24B -62.9(3) . . . . ?
C15B C16B C17B C18B -1.3(4) . . . . ?
C17A C18A C19A C20A 69.3(3) . . . . ?
C17A C18A C19A C21A -54.0(3) . . . . ?
C16B C17B C18B C13B -0.1(4) . . . . ?
C16B C17B C18B C19B -176.9(2) . . . . ?
C18A C13A C14A C15A 0.1(4) . . . . ?
C18A C13A C14A C22A -177.9(2) . . . . ?
C17B C18B C19B C20B 90.3(3) . . . . ?
C17B C18B C19B C21B -34.2(4) . . . . ?
C18B C13B C14B C15B -2.3(4) . . . . ?
C18B C13B C14B C22B 178.7(2) . . . . ?
C22A C14A C15A C16A 177.9(2) . . . . ?
C22B C14B C15B C16B 179.9(2) . . . . ?
C25A N2A C11A C9A -8.7(4) . . . . ?
C25A N2A C11A C12A 165.6(2) . . . . ?
C25A C26A C27A C28A -1.2(4) . . . . ?
C25A C26A C34A C35A -121.5(3) . . . . ?
C25A C26A C34A C36A 115.3(3) . . . . ?
C25A C30A C31A C32A 86.0(3) . . . . ?
C25A C30A C31A C33A -150.3(2) . . . . ?
C26A C25A C30A C29A 0.0(4) . . . . ?
C26A C25A C30A C31A -174.9(2) . . . . ?
C26A C27A C28A C29A 0.0(4) . . . . ?
C25B N2B C12B C7B 11.9(4) . . . . ?
C25B N2B C12B C11B -163.4(2) . . . . ?
C25B C26B C27B C28B 1.2(4) . . . . ?
C25B C26B C34B C35B 147.8(2) . . . . ?
C25B C26B C34B C36B -89.0(3) . . . . ?
C25B C30B C31B C32B -121.1(3) . . . . ?
C25B C30B C31B C33B 114.7(3) . . . . ?
C27A C26A C34A C35A 59.5(3) . . . . ?
C27A C26A C34A C36A -63.7(3) . . . . ?
C27A C28A C29A C30A 1.3(4) . . . . ?
C26B C25B C30B C29B -2.4(4) . . . . ?
C26B C25B C30B C31B 177.0(2) . . . . ?
C26B C27B C28B C29B -2.0(4) . . . . ?
C28A C29A C30A C25A -1.3(4) . . . . ?
C28A C29A C30A C31A 173.7(3) . . . . ?
C27B C26B C34B C35B -35.7(3) . . . . ?
C27B C26B C34B C36B 87.5(3) . . . . ?
C27B C28B C29B C30B 0.5(4) . . . . ?
C29A C30A C31A C32A -88.7(3) . . . . ?
C29A C30A C31A C33A 34.9(3) . . . . ?
C28B C29B C30B C25B 1.6(4) . . . . ?
C28B C29B C30B C31B -177.8(3) . . . . ?
C30A C25A C26A C27A 1.2(4) . . . . ?
C30A C25A C26A C34A -177.8(2) . . . . ?
C29B C30B C31B C32B 58.2(3) . . . . ?
C29B C30B C31B C33B -66.0(3) . . . . ?
C30B C25B C26B C27B 1.0(4) . . . . ?
C30B C25B C26B C34B 177.7(2) . . . . ?
C34A C26A C27A C28A 177.9(3) . . . . ?
C34B C26B C27B C28B -175.5(3) . . . . ?
C37A N3A C47A C45A 43.6(3) . . . . ?
C37A N3A C47A C48A -86.3(2) . . . . ?
C37A C38A C39A C40A 142.0(3) . . . . ?
C37A C38A C46A N4A -157.8(2) . . . . ?
C37A C38A C46A C45A 16.4(4) . . . . ?
C38A C39A C40A C41A 55.3(3) . . . . ?
C37B N3B C47B C45B -44.3(3) . . . . ?
C37B N3B C47B C48B 84.8(2) . . . . ?
C37B C38B C39B C40B -142.6(3) . . . . ?
C37B C38B C46B N4B 156.5(2) . . . . ?
C37B C38B C46B C45B -16.7(3) . . . . ?
C39A C38A C46A N4A 20.7(3) . . . . ?
C39A C38A C46A C45A -165.1(2) . . . . ?
C39A C40A C41A N4A -60.4(3) . . . . ?
C38B C39B C40B C41B -53.8(3) . . . . ?
C39B C38B C46B N4B -22.5(3) . . . . ?
C39B C38B C46B C45B 164.4(2) . . . . ?
C39B C40B C41B N4B 59.2(3) . . . . ?
C41A N4A C42A C43A 166.7(2) . . . . ?
C41A N4A C46A C38A -24.5(3) . . . . ?
C41A N4A C46A C45A 161.5(2) . . . . ?
C42A N4A C41A C40A -175.1(2) . . . . ?
C42A N4A C46A C38A -164.7(2) . . . . ?
C42A N4A C46A C45A 21.2(3) . . . . ?
C42A C43A C44A C45A -37.6(3) . . . . ?
C41B N4B C42B C43B -168.4(2) . . . . ?
C41B N4B C46B C38B 26.9(3) . . . . ?
C41B N4B C46B C45B -160.1(2) . . . . ?
C43A C44A C45A C46A 8.5(3) . . . . ?
C43A C44A C45A C47A -169.8(2) . . . . ?
C42B N4B C41B C40B 175.5(2) . . . . ?
C42B N4B C46B C38B 165.4(2) . . . . ?
C42B N4B C46B C45B -21.6(3) . . . . ?
C42B C43B C44B C45B 38.2(3) . . . . ?
C44A C45A C46A N4A 0.9(4) . . . . ?
C44A C45A C46A C38A -173.1(2) . . . . ?
C44A C45A C47A N3A 144.0(2) . . . . ?
C44A C45A C47A C48A -89.7(3) . . . . ?
C43B C44B C45B C46B -9.3(3) . . . . ?
C43B C44B C45B C47B 169.5(2) . . . . ?
C45A C47A C48A N6A 45.8(3) . . . . ?
C45A C47A C48A C49A -81.0(3) . . . . ?
C44B C45B C46B N4B 0.0(4) . . . . ?
C44B C45B C46B C38B 172.8(2) . . . . ?
C44B C45B C47B N3B -143.3(2) . . . . ?
C44B C45B C47B C48B 90.4(3) . . . . ?
C46A N4A C41A C40A 44.8(3) . . . . ?
C46A N4A C42A C43A -51.7(3) . . . . ?
C46A C38A C39A C40A -36.4(3) . . . . ?
C46A C45A C47A N3A -34.3(3) . . . . ?
C46A C45A C47A C48A 92.0(3) . . . . ?
C45B C47B C48B N6B -48.1(3) . . . . ?
C45B C47B C48B C49B 78.7(3) . . . . ?
C47A N3A C37A C38A -25.7(3) . . . . ?
C47A C45A C46A N4A 179.1(2) . . . . ?
C47A C45A C46A C38A 5.1(3) . . . . ?
C47A C48A C49A C50A -91.0(3) . . . . ?
C47A C48A C49A C56A 91.7(3) . . . . ?
C46B N4B C41B C40B -45.8(3) . . . . ?
C46B N4B C42B C43B 51.2(3) . . . . ?
C46B C38B C39B C40B 36.3(3) . . . . ?
C46B C45B C47B N3B 35.6(3) . . . . ?
C46B C45B C47B C48B -90.8(3) . . . . ?
C48A N6A C58A C57A -25.9(3) . . . . ?
C48A C49A C50A C51A -165.4(2) . . . . ?
C48A C49A C56A N5A 177.5(2) . . . . ?
C48A C49A C56A C57A 5.0(3) . . . . ?
C47B N3B C37B C38B 25.1(3) . . . . ?
C47B C45B C46B N4B -178.8(2) . . . . ?
C47B C45B C46B C38B -6.0(3) . . . . ?
C47B C48B C49B C50B 90.5(3) . . . . ?
C47B C48B C49B C57B -92.0(3) . . . . ?
C49A C50A C51A C52A -41.7(3) . . . . ?
C49A C56A C57A C55A -164.4(2) . . . . ?
C49A C56A C57A C58A 17.0(3) . . . . ?
C48B N6B C58B C56B 24.9(3) . . . . ?
C48B C49B C50B C51B 165.5(2) . . . . ?
C48B C49B C57B N5B -177.8(2) . . . . ?
C48B C49B C57B C56B -5.4(3) . . . . ?
C50A C49A C56A N5A 0.3(4) . . . . ?
C50A C49A C56A C57A -172.3(2) . . . . ?
C50A C51A C52A N5A 61.7(3) . . . . ?
C49B C50B C51B C52B 41.0(3) . . . . ?
C50B C49B C57B N5B -0.5(4) . . . . ?
C50B C49B C57B C56B 171.9(2) . . . . ?
C50B C51B C52B N5B -60.4(3) . . . . ?
C52A N5A C53A C54A -173.0(2) . . . . ?
C52A N5A C56A C49A 19.6(3) . . . . ?
C52A N5A C56A C57A -167.8(2) . . . . ?
C53A N5A C52A C51A 167.9(2) . . . . ?
C53A N5A C56A C49A 160.1(2) . . . . ?
C53A N5A C56A C57A -27.3(3) . . . . ?
C53A C54A C55A C57A 53.2(3) . . . . ?
C52B N5B C53B C54B 171.7(2) . . . . ?
C52B N5B C57B C49B -18.6(4) . . . . ?
C52B N5B C57B C56B 168.7(2) . . . . ?
C54A C55A C57A C56A -36.0(3) . . . . ?
C54A C55A C57A C58A 142.6(2) . . . . ?
C53B N5B C52B C51B -169.5(2) . . . . ?
C53B N5B C57B C49B -158.7(2) . . . . ?
C53B N5B C57B C56B 28.7(3) . . . . ?
C53B C54B C55B C56B -52.5(3) . . . . ?
C55A C57A C58A N6A 175.4(2) . . . . ?
C54B C55B C56B C57B 34.7(3) . . . . ?
C54B C55B C56B C58B -143.7(3) . . . . ?
C56A N5A C52A C51A -50.0(3) . . . . ?
C56A N5A C53A C54A 46.3(3) . . . . ?
C56A C49A C50A C51A 11.9(3) . . . . ?
C56A C57A C58A N6A -6.0(3) . . . . ?
C55B C56B C57B N5B -22.2(3) . . . . ?
C55B C56B C57B C49B 165.0(2) . . . . ?
C55B C56B C58B N6B -175.6(2) . . . . ?
C58A N6A C48A C47A -85.0(2) . . . . ?
C58A N6A C48A C49A 44.4(3) . . . . ?
C57B N5B C52B C51B 48.8(3) . . . . ?
C57B N5B C53B C54B -48.0(3) . . . . ?
C57B C49B C50B C51B -11.8(4) . . . . ?
C57B C56B C58B N6B 6.1(4) . . . . ?
C59A N7A C84A C83A -165.5(2) . . . . ?
C59A N7A C84A C85A 8.5(4) . . . . ?
C59A C60A C61A C62A -1.0(4) . . . . ?
C59A C60A C68A C69A 118.3(3) . . . . ?
C59A C60A C68A C70A -118.8(3) . . . . ?
C59A C64A C65A C66A 73.6(3) . . . . ?
C59A C64A C65A C67A -163.3(2) . . . . ?
C58B N6B C48B C47B 86.5(2) . . . . ?
C58B N6B C48B C49B -43.4(3) . . . . ?
C58B C56B C57B N5B 156.2(2) . . . . ?
C58B C56B C57B C49B -16.6(4) . . . . ?
C60A C59A C64A C63A 3.8(4) . . . . ?
C60A C59A C64A C65A -173.2(2) . . . . ?
C60A C61A C62A C63A 2.6(4) . . . . ?
C59B N8B C83B C84B -165.16(19) . . . . ?
C59B N8B C83B C91B 7.6(4) . . . . ?
C59B C60B C61B C62B 0.2(4) . . . . ?
C59B C60B C68B C69B 145.3(2) . . . . ?
C59B C60B C68B C70B -90.6(3) . . . . ?
C59B C64B C65B C66B -129.8(2) . . . . ?
C59B C64B C65B C67B 105.8(3) . . . . ?
C61A C60A C68A C69A -61.6(3) . . . . ?
C61A C60A C68A C70A 61.3(3) . . . . ?
C61A C62A C63A C64A -1.0(4) . . . . ?
C60B C59B C64B C63B -1.7(4) . . . . ?
C60B C59B C64B C65B 178.5(2) . . . . ?
C60B C61B C62B C63B -0.2(4) . . . . ?
C62A C63A C64A C59A -2.1(4) . . . . ?
C62A C63A C64A C65A 174.8(3) . . . . ?
C61B C60B C68B C69B -39.1(3) . . . . ?
C61B C60B C68B C70B 85.1(3) . . . . ?
C61B C62B C63B C64B -0.8(4) . . . . ?
C63A C64A C65A C66A -103.2(3) . . . . ?
C63A C64A C65A C67A 19.9(3) . . . . ?
C62B C63B C64B C59B 1.7(4) . . . . ?
C62B C63B C64B C65B -178.5(2) . . . . ?
C64A C59A C60A C61A -2.2(4) . . . . ?
C64A C59A C60A C68A 177.8(2) . . . . ?
C63B C64B C65B C66B 50.4(3) . . . . ?
C63B C64B C65B C67B -74.0(3) . . . . ?
C64B C59B C60B C61B 0.7(3) . . . . ?
C64B C59B C60B C68B 176.5(2) . . . . ?
C68A C60A C61A C62A 178.9(3) . . . . ?
C68B C60B C61B C62B -175.7(2) . . . . ?
C71A N8A C83A C84A 166.0(2) . . . . ?
C71A N8A C83A C87A -6.6(4) . . . . ?
C71A C72A C73A C74A -0.7(4) . . . . ?
C71A C72A C80A C81A -106.6(3) . . . . ?
C71A C72A C80A C82A 129.1(2) . . . . ?
C71A C76A C77A C78A 96.5(3) . . . . ?
C71A C76A C77A C79A -139.7(3) . . . . ?
C72A C71A C76A C75A 0.3(3) . . . . ?
C72A C71A C76A C77A -177.8(2) . . . . ?
C72A C73A C74A C75A 1.0(4) . . . . ?
C71B N7B C84B C83B 164.7(2) . . . . ?
C71B N7B C84B C85B -10.5(4) . . . . ?
C71B C72B C73B C74B 0.9(4) . . . . ?
C71B C72B C80B C81B 116.3(3) . . . . ?
C71B C72B C80B C82B -119.9(3) . . . . ?
C71B C76B C77B C78B 156.0(2) . . . . ?
C71B C76B C77B C79B -79.6(3) . . . . ?
C73A C72A C80A C81A 72.9(3) . . . . ?
C73A C72A C80A C82A -51.4(3) . . . . ?
C73A C74A C75A C76A -0.6(4) . . . . ?
C72B C71B C76B C75B -1.2(4) . . . . ?
C72B C71B C76B C77B 174.3(2) . . . . ?
C72B C73B C74B C75B -1.4(4) . . . . ?
C74A C75A C76A C71A 0.0(4) . . . . ?
C74A C75A C76A C77A 178.2(2) . . . . ?
C73B C72B C80B C81B -63.7(3) . . . . ?
C73B C72B C80B C82B 60.1(3) . . . . ?
C73B C74B C75B C76B 0.5(4) . . . . ?
C75A C76A C77A C78A -81.5(3) . . . . ?
C75A C76A C77A C79A 42.2(3) . . . . ?
C74B C75B C76B C71B 0.8(4) . . . . ?
C74B C75B C76B C77B -174.8(3) . . . . ?
C76A C71A C72A C73A 0.1(3) . . . . ?
C76A C71A C72A C80A 179.6(2) . . . . ?
C75B C76B C77B C78B -28.6(4) . . . . ?
C75B C76B C77B C79B 95.8(3) . . . . ?
C76B C71B C72B C73B 0.4(4) . . . . ?
C76B C71B C72B C80B -179.6(2) . . . . ?
C80A C72A C73A C74A 179.8(2) . . . . ?
C80B C72B C73B C74B -179.1(3) . . . . ?
C83A N8A C71A C72A 92.3(3) . . . . ?
C83A N8A C71A C76A -85.7(3) . . . . ?
C83A C84A C85A C86A 1.0(3) . . . . ?
C83A C84A C85A C94A 179.4(3) . . . . ?
C83A C87A C88A C89A 177.4(3) . . . . ?
C84A N7A C59A C60A 71.4(3) . . . . ?
C84A N7A C59A C64A -107.5(3) . . . . ?
C84A C83A C87A C86A 1.3(3) . . . . ?
C84A C83A C87A C88A -175.6(3) . . . . ?
C84A C85A C86A C87A -0.2(3) . . . . ?
C84A C85A C86A C91A 178.6(2) . . . . ?
C84A C85A C94A C93A -178.7(3) . . . . ?
C83B N8B C59B C60B 89.5(3) . . . . ?
C83B N8B C59B C64B -86.9(3) . . . . ?
C83B C84B C85B C86B 178.9(3) . . . . ?
C83B C84B C85B C90B -1.6(3) . . . . ?
C83B C91B C92B C93B -177.3(3) . . . . ?
C85A C86A C87A C83A -0.7(3) . . . . ?
C85A C86A C87A C88A 177.0(2) . . . . ?
C85A C86A C91A C90A -177.2(2) . . . . ?
C85A C86A C91A C92A 0.9(4) . . . . ?
C84B N7B C71B C72B -72.1(3) . . . . ?
C84B N7B C71B C76B 105.0(3) . . . . ?
C84B C83B C91B C90B -0.8(3) . . . . ?
C84B C83B C91B C92B 176.4(3) . . . . ?
C84B C85B C86B C87B 179.6(3) . . . . ?
C84B C85B C90B C89B -179.2(2) . . . . ?
C84B C85B C90B C91B 1.1(3) . . . . ?
C86A C85A C94A C93A -0.6(4) . . . . ?
C86A C87A C88A C89A 0.8(4) . . . . ?
C86A C91A C92A C93A -0.9(4) . . . . ?
C85B C86B C87B C88B 0.2(4) . . . . ?
C85B C90B C91B C83B -0.3(3) . . . . ?
C85B C90B C91B C92B -178.2(2) . . . . ?
C87A C83A C84A N7A 174.24(19) . . . . ?
C87A C83A C84A C85A -1.5(3) . . . . ?
C87A C86A C91A C90A 1.4(4) . . . . ?
C87A C86A C91A C92A 179.5(2) . . . . ?
C87A C88A C89A C90A 0.3(4) . . . . ?
C86B C85B C90B C89B 0.4(4) . . . . ?
C86B C85B C90B C91B -179.3(2) . . . . ?
C86B C87B C88B C89B -1.2(4) . . . . ?
C88A C89A C90A C91A -0.6(4) . . . . ?
C87B C88B C89B C90B 1.7(4) . . . . ?
C87B C88B C89B C94B -177.6(3) . . . . ?
C89A C90A C91A C86A -0.3(4) . . . . ?
C89A C90A C91A C92A -178.1(3) . . . . ?
C88B C89B C90B C85B -1.3(4) . . . . ?
C88B C89B C90B C91B 178.3(2) . . . . ?
C88B C89B C94B C93B -180.0(3) . . . . ?
C90A C91A C92A C93A 176.9(3) . . . . ?
C89B C90B C91B C83B -179.9(2) . . . . ?
C89B C90B C91B C92B 2.2(3) . . . . ?
C89B C94B C93B C92B 1.0(4) . . . . ?
C91A C86A C87A C83A -179.4(2) . . . . ?
C91A C86A C87A C88A -1.7(4) . . . . ?
C91A C92A C93A C94A 0.2(4) . . . . ?
C90B C85B C86B C87B 0.2(3) . . . . ?
C90B C89B C94B C93B 0.7(4) . . . . ?
C90B C91B C92B C93B -0.4(3) . . . . ?
C92A C93A C94A C85A 0.6(4) . . . . ?
C91B C83B C84B N7B -175.04(18) . . . . ?
C91B C83B C84B C85B 1.6(3) . . . . ?
C91B C92B C93B C94B -1.1(4) . . . . ?
C94A C85A C86A C87A -178.9(2) . . . . ?
C94A C85A C86A C91A -0.2(4) . . . . ?
C94B C89B C90B C85B 178.1(2) . . . . ?
C94B C89B C90B C91B -2.3(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 387.8 55.0 ?
2 0.000 0.000 0.500 408.2 46.3 ?
3 0.500 0.500 0.000 744.5 147.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1986783'
loop_
_audit_author_name
_audit_author_address
'Qing Ye'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H54 B N4, 4(C H2 Cl2), Br'
_chemical_formula_sum            ' C51 H62 B Br Cl8 N4'
_chemical_formula_weight         1105.36

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.7601(16)
_cell_length_b                   13.8832(11)
_cell_length_c                   22.628(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.512(2)
_cell_angle_gamma                90
_cell_volume                     5444.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.31

_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    1.185
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0840 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.8163.
The λ/2 correction factor is Not present.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75216
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.315
_diffrn_reflns_theta_max         26.463
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11207
_reflns_number_gt                7868
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11207
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1789
_refine_ls_wR_factor_gt          0.1638
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.97830(2) 0.09688(2) 0.68165(2) 0.03205(13) Uani 1 1 d . . . . .
Cl1 Cl 0.94127(12) 1.26103(9) 0.48887(9) 0.0993(6) Uani 1 1 d . . . . .
N1 N 0.86509(17) 0.5962(2) 0.61714(13) 0.0310(7) Uani 1 1 d . . . . .
C1 C 0.8411(2) 0.6294(3) 0.66831(17) 0.0377(9) Uani 1 1 d . . . . .
H1A H 0.885059 0.661575 0.701969 0.045 Uiso 1 1 calc R U . . .
H1B H 0.826012 0.573149 0.687855 0.045 Uiso 1 1 calc R U . . .
B1 B 0.6666(2) 0.5978(2) 0.35698(18) 0.0222(7) Uani 1 1 d . . . . .
Cl2 Cl 0.89673(8) 1.06013(8) 0.46825(5) 0.0612(3) Uani 1 1 d . . . . .
N2 N 0.71825(15) 0.59746(18) 0.42580(13) 0.0230(6) Uani 1 1 d . . . . .
C2 C 0.7744(2) 0.6982(3) 0.64330(16) 0.0325(8) Uani 1 1 d . . . . .
H2A H 0.791610 0.758835 0.629884 0.039 Uiso 1 1 calc R U . . .
H2B H 0.755897 0.713710 0.677721 0.039 Uiso 1 1 calc R U . . .
Cl3 Cl 0.79795(7) 0.40378(7) 0.77379(6) 0.0569(3) Uani 1 1 d . . . . .
N3 N 0.68986(15) 0.60113(17) 0.30349(12) 0.0222(6) Uani 1 1 d . . . . .
C3 C 0.7090(2) 0.6549(3) 0.58694(16) 0.0310(8) Uani 1 1 d . . . . .
H3A H 0.667219 0.702802 0.568676 0.037 Uiso 1 1 calc R U . . .
H3B H 0.687577 0.598276 0.601130 0.037 Uiso 1 1 calc R U . . .
Cl4 Cl 0.92950(6) 0.29494(7) 0.76955(5) 0.0432(2) Uani 1 1 d . . . . .
N4 N 0.58399(15) 0.59196(17) 0.33267(13) 0.0224(6) Uani 1 1 d . . . . .
C4 C 0.73972(18) 0.6245(2) 0.53670(15) 0.0236(7) Uani 1 1 d . . . . .
C5 C 0.81767(19) 0.5967(2) 0.55582(16) 0.0249(7) Uani 1 1 d . . . . .
Cl5 Cl 0.77478(9) 0.18412(9) 0.54436(7) 0.0872(5) Uani 1 1 d . . . . .
C6 C 0.84408(19) 0.5678(2) 0.50685(16) 0.0282(7) Uani 1 1 d . . . . .
Cl6 Cl 0.77960(8) 0.36946(9) 0.60320(7) 0.0767(4) Uani 1 1 d . . . . .
C7 C 0.9257(2) 0.5352(3) 0.52403(18) 0.0429(10) Uani 1 1 d . . . . .
H7A H 0.926919 0.483653 0.494210 0.051 Uiso 1 1 calc R U . A 1
H7B H 0.956934 0.589808 0.519104 0.051 Uiso 1 1 calc R U . A 1
Cl8 Cl 0.90879(6) -0.16641(7) 0.57327(5) 0.0483(3) Uani 1 1 d . . . . .
Cl7 Cl 0.75339(6) -0.08870(7) 0.53088(5) 0.0505(3) Uani 1 1 d . . . . .
C9 C 0.9452(2) 0.5609(3) 0.63846(19) 0.0474(11) Uani 1 1 d . . . . .
H9A H 0.957247 0.522874 0.678124 0.057 Uiso 1 1 calc R U . B 1
H9B H 0.980592 0.616832 0.648754 0.057 Uiso 1 1 calc R U . B 1
C10 C 0.79391(19) 0.5702(2) 0.44492(16) 0.0272(7) Uani 1 1 d . . . . .
H10 H 0.812400 0.551964 0.412893 0.033 Uiso 1 1 calc R U . . .
C11 C 0.69316(19) 0.6247(2) 0.47327(15) 0.0249(7) Uani 1 1 d . . . . .
H11 H 0.641013 0.644428 0.461218 0.030 Uiso 1 1 calc R U . . .
C12 C 0.76322(18) 0.6184(2) 0.29878(15) 0.0233(7) Uani 1 1 d . . . . .
C13 C 0.79783(18) 0.7095(2) 0.31670(15) 0.0257(7) Uani 1 1 d . . . . .
C14 C 0.8681(2) 0.7257(2) 0.31104(16) 0.0305(8) Uani 1 1 d . . . . .
H14 H 0.892949 0.786326 0.322992 0.037 Uiso 1 1 calc R U . . .
C15 C 0.9022(2) 0.6541(3) 0.28810(17) 0.0334(8) Uani 1 1 d . . . . .
H15 H 0.949941 0.666617 0.284188 0.040 Uiso 1 1 calc R U . . .
C16 C 0.8680(2) 0.5652(3) 0.27086(16) 0.0307(8) Uani 1 1 d . . . . .
H16 H 0.892335 0.517261 0.255094 0.037 Uiso 1 1 calc R U . . .
C17 C 0.79760(19) 0.5447(2) 0.27637(15) 0.0270(7) Uani 1 1 d . . . . .
C18 C 0.7627(2) 0.4446(2) 0.26154(17) 0.0315(8) Uani 1 1 d . . . . .
H18 H 0.706487 0.450151 0.252942 0.038 Uiso 1 1 calc R U . . .
C19 C 0.7992(3) 0.3777(3) 0.3191(2) 0.0527(12) Uani 1 1 d . . . . .
H19A H 0.775634 0.313664 0.308735 0.079 Uiso 1 1 calc R U . . .
H19B H 0.790458 0.403866 0.355987 0.079 Uiso 1 1 calc R U . . .
H19C H 0.854761 0.372641 0.329394 0.079 Uiso 1 1 calc R U . . .
C20 C 0.7704(2) 0.4008(3) 0.2022(2) 0.0431(10) Uani 1 1 d . . . . .
H20A H 0.744541 0.337991 0.193156 0.065 Uiso 1 1 calc R U . . .
H20B H 0.825104 0.392496 0.209996 0.065 Uiso 1 1 calc R U . . .
H20C H 0.746359 0.443714 0.165584 0.065 Uiso 1 1 calc R U . . .
C21 C 0.7584(2) 0.7899(2) 0.33838(17) 0.0329(8) Uani 1 1 d . . . . .
H21 H 0.727293 0.759083 0.360603 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8143(3) 0.8595(3) 0.3855(2) 0.0545(12) Uani 1 1 d . . . . .
H22A H 0.841262 0.896864 0.363641 0.082 Uiso 1 1 calc R U . . .
H22B H 0.852065 0.823123 0.420796 0.082 Uiso 1 1 calc R U . . .
H22C H 0.785766 0.903242 0.402416 0.082 Uiso 1 1 calc R U . . .
C23 C 0.7028(3) 0.8449(3) 0.2816(2) 0.0567(13) Uani 1 1 d . . . . .
H23A H 0.731706 0.878480 0.259761 0.085 Uiso 1 1 calc R U . . .
H23B H 0.674383 0.891942 0.296393 0.085 Uiso 1 1 calc R U . . .
H23C H 0.666342 0.799775 0.251814 0.085 Uiso 1 1 calc R U . . .
C24 C 0.52948(18) 0.5814(2) 0.36260(15) 0.0225(7) Uani 1 1 d . . . . .
C25 C 0.52057(19) 0.4897(2) 0.38578(15) 0.0270(7) Uani 1 1 d . . . . .
C26 C 0.4685(2) 0.4809(3) 0.41448(17) 0.0343(8) Uani 1 1 d . . . . .
H26 H 0.461751 0.420099 0.430888 0.041 Uiso 1 1 calc R U . . .
C27 C 0.4255(2) 0.5593(3) 0.42003(18) 0.0372(8) Uani 1 1 d . . . . .
H27 H 0.390420 0.551955 0.440827 0.045 Uiso 1 1 calc R U . . .
C28 C 0.4336(2) 0.6488(3) 0.39521(17) 0.0348(8) Uani 1 1 d . . . . .
H28 H 0.402728 0.701425 0.398189 0.042 Uiso 1 1 calc R U . . .
C29 C 0.48617(18) 0.6621(2) 0.36618(15) 0.0257(7) Uani 1 1 d . . . . .
C30 C 0.5639(2) 0.4027(2) 0.37593(18) 0.0318(8) Uani 1 1 d . . . . .
H30 H 0.600294 0.425678 0.356220 0.038 Uiso 1 1 calc R U . . .
C31 C 0.6117(3) 0.3527(3) 0.43916(19) 0.0526(12) Uani 1 1 d . . . . .
H31A H 0.638443 0.297096 0.430652 0.079 Uiso 1 1 calc R U . . .
H31B H 0.577431 0.331074 0.460108 0.079 Uiso 1 1 calc R U . . .
H31C H 0.649637 0.398118 0.467170 0.079 Uiso 1 1 calc R U . . .
C32 C 0.5077(3) 0.3324(3) 0.32937(19) 0.0460(10) Uani 1 1 d . . . . .
H32A H 0.477554 0.366077 0.289530 0.069 Uiso 1 1 calc R U . . .
H32B H 0.472780 0.306449 0.348431 0.069 Uiso 1 1 calc R U . . .
H32C H 0.536507 0.279526 0.320216 0.069 Uiso 1 1 calc R U . . .
C33 C 0.4964(2) 0.7593(2) 0.33921(16) 0.0296(8) Uani 1 1 d . . . . .
H33 H 0.516230 0.746764 0.304730 0.036 Uiso 1 1 calc R U . . .
C34 C 0.5556(2) 0.8215(3) 0.38958(19) 0.0439(10) Uani 1 1 d . . . . .
H34A H 0.605946 0.789543 0.404628 0.066 Uiso 1 1 calc R U . . .
H34B H 0.539606 0.831077 0.425651 0.066 Uiso 1 1 calc R U . . .
H34C H 0.559260 0.884116 0.370929 0.066 Uiso 1 1 calc R U . . .
C35 C 0.4208(2) 0.8150(3) 0.3092(2) 0.0534(12) Uani 1 1 d . . . . .
H35A H 0.429408 0.872587 0.287764 0.080 Uiso 1 1 calc R U . . .
H35B H 0.402608 0.834174 0.342701 0.080 Uiso 1 1 calc R U . . .
H35C H 0.382027 0.774011 0.277936 0.080 Uiso 1 1 calc R U . . .
C36 C 0.62143(19) 0.5962(2) 0.24888(15) 0.0237(7) Uani 1 1 d . . . . .
C37 C 0.59591(19) 0.5967(2) 0.17944(15) 0.0243(7) Uani 1 1 d . . . . .
C38 C 0.6279(2) 0.6059(2) 0.13432(17) 0.0304(8) Uani 1 1 d . . . . .
H38 H 0.682069 0.612401 0.146490 0.037 Uiso 1 1 calc R U . . .
C39 C 0.5768(2) 0.6055(3) 0.06823(17) 0.0365(9) Uani 1 1 d . . . . .
H39 H 0.598680 0.610595 0.036812 0.044 Uiso 1 1 calc R U . . .
C40 C 0.4987(2) 0.5982(2) 0.04804(17) 0.0354(9) Uani 1 1 d . . . . .
H40 H 0.467404 0.599510 0.003642 0.042 Uiso 1 1 calc R U . . .
C41 C 0.4641(2) 0.5886(2) 0.09416(17) 0.0296(8) Uani 1 1 d . . . . .
C42 C 0.5137(2) 0.5883(2) 0.15798(16) 0.0257(7) Uani 1 1 d . . . . .
C43 C 0.48842(19) 0.5832(2) 0.20968(16) 0.0248(7) Uani 1 1 d . . . . .
C44 C 0.4107(2) 0.5770(2) 0.19660(18) 0.0307(8) Uani 1 1 d . . . . .
H44 H 0.392043 0.573517 0.230068 0.037 Uiso 1 1 calc R U . . .
C45 C 0.3593(2) 0.5760(2) 0.13141(18) 0.0349(9) Uani 1 1 d . . . . .
H45 H 0.305524 0.571322 0.121752 0.042 Uiso 1 1 calc R U . . .
C46 C 0.3842(2) 0.5816(2) 0.08175(18) 0.0345(9) Uani 1 1 d . . . . .
H46 H 0.347628 0.580787 0.038856 0.041 Uiso 1 1 calc R U . . .
C47 C 0.56006(18) 0.5891(2) 0.26628(16) 0.0235(7) Uani 1 1 d . . . . .
C48 C 0.9633(3) 1.1433(3) 0.5182(2) 0.0520(11) Uani 1 1 d . . . . .
H48A H 0.962677 1.139769 0.561737 0.062 Uiso 1 1 calc R U . . .
H48B H 1.015835 1.126314 0.521288 0.062 Uiso 1 1 calc R U . . .
C49 C 0.8984(3) 0.3830(3) 0.8110(2) 0.0484(10) Uani 1 1 d . . . . .
H49A H 0.910988 0.361264 0.855535 0.058 Uiso 1 1 calc R U . . .
H49B H 0.926326 0.443954 0.812481 0.058 Uiso 1 1 calc R U . . .
C50 C 0.8296(3) 0.2661(3) 0.6003(2) 0.0584(12) Uani 1 1 d . . . . .
H50A H 0.874886 0.284081 0.590474 0.070 Uiso 1 1 calc R U . . .
H50B H 0.848847 0.235197 0.643008 0.070 Uiso 1 1 calc R U . . .
C51 C 0.8498(2) -0.0770(3) 0.5858(2) 0.0469(10) Uani 1 1 d . . . . .
H51A H 0.869700 -0.012621 0.580974 0.056 Uiso 1 1 calc R U . . .
H51B H 0.851564 -0.082134 0.630002 0.056 Uiso 1 1 calc R U . . .
C8A C 0.9595(4) 0.4994(8) 0.5892(3) 0.038(3) Uani 0.584(18) 1 d . . P C 1
H8A1 H 1.015897 0.493230 0.601372 0.046 Uiso 0.584(18) 1 calc R U P C 1
H8A2 H 0.938826 0.434113 0.590319 0.046 Uiso 0.584(18) 1 calc R U P C 1
C8 C 0.9752(6) 0.5658(12) 0.5917(4) 0.039(4) Uani 0.416(18) 1 d . . P C 2
H8A H 1.022552 0.526022 0.606023 0.046 Uiso 0.416(18) 1 calc R U P C 2
H8B H 0.991217 0.633285 0.589797 0.046 Uiso 0.416(18) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C48 1.753(5) . ?
N1 C5 1.331(4) . ?
N1 C1 1.468(5) . ?
N1 C9 1.475(5) . ?
C1 C2 1.502(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
B1 N4 1.434(4) . ?
B1 N3 1.437(5) . ?
B1 N2 1.486(4) . ?
Cl2 C48 1.758(4) . ?
N2 C10 1.369(4) . ?
N2 C11 1.380(4) . ?
C2 C3 1.515(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
Cl3 C49 1.768(5) . ?
N3 C36 1.402(4) . ?
N3 C12 1.440(4) . ?
C3 C4 1.518(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
Cl4 C49 1.770(4) . ?
N4 C47 1.394(4) . ?
N4 C24 1.434(4) . ?
C4 C11 1.365(4) . ?
C4 C5 1.411(5) . ?
C5 C6 1.433(5) . ?
Cl5 C50 1.720(4) . ?
C6 C10 1.357(5) . ?
C6 C7 1.498(5) . ?
Cl6 C50 1.729(5) . ?
C7 C8A 1.451(8) . ?
C7 C8 1.516(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
Cl8 C51 1.757(5) . ?
Cl7 C51 1.767(4) . ?
C9 C8 1.377(11) . ?
C9 C8A 1.508(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.404(5) . ?
C12 C13 1.408(4) . ?
C13 C14 1.391(5) . ?
C13 C21 1.521(5) . ?
C14 C15 1.385(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.402(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.517(5) . ?
C18 C20 1.529(5) . ?
C18 C19 1.532(6) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.515(6) . ?
C21 C22 1.522(5) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.405(4) . ?
C24 C25 1.411(4) . ?
C25 C26 1.369(5) . ?
C25 C30 1.520(5) . ?
C26 C27 1.389(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(5) . ?
C28 H28 0.9500 . ?
C29 C33 1.522(5) . ?
C30 C32 1.524(5) . ?
C30 C31 1.532(5) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.520(5) . ?
C33 C35 1.527(5) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C47 1.355(5) . ?
C36 C37 1.457(5) . ?
C37 C38 1.374(5) . ?
C37 C42 1.434(5) . ?
C38 C39 1.434(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.361(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.431(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(5) . ?
C41 C46 1.419(5) . ?
C42 C43 1.422(5) . ?
C43 C44 1.374(5) . ?
C43 C47 1.461(4) . ?
C44 C45 1.420(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.373(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 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
C5 N1 C1 122.4(3) . . ?
C5 N1 C9 122.2(3) . . ?
C1 N1 C9 115.4(3) . . ?
N1 C1 C2 111.4(3) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N4 B1 N3 108.1(3) . . ?
N4 B1 N2 125.3(3) . . ?
N3 B1 N2 126.6(3) . . ?
C10 N2 C11 116.8(3) . . ?
C10 N2 B1 120.9(3) . . ?
C11 N2 B1 122.3(3) . . ?
C1 C2 C3 110.7(3) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C36 N3 B1 105.6(3) . . ?
C36 N3 C12 121.4(3) . . ?
B1 N3 C12 132.5(3) . . ?
C2 C3 C4 108.9(3) . . ?
C2 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C47 N4 C24 120.8(3) . . ?
C47 N4 B1 105.6(3) . . ?
C24 N4 B1 133.3(3) . . ?
C11 C4 C5 119.6(3) . . ?
C11 C4 C3 120.9(3) . . ?
C5 C4 C3 119.5(3) . . ?
N1 C5 C4 121.4(3) . . ?
N1 C5 C6 120.9(3) . . ?
C4 C5 C6 117.7(3) . . ?
C10 C6 C5 118.9(3) . . ?
C10 C6 C7 120.8(3) . . ?
C5 C6 C7 120.4(3) . . ?
C8A C7 C6 111.9(4) . . ?
C6 C7 C8 110.3(5) . . ?
C8A C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C8A C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C8 C9 N1 113.4(5) . . ?
N1 C9 C8A 113.2(4) . . ?
N1 C9 H9A 108.9 . . ?
C8A C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
C8A C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
C6 C10 N2 124.0(3) . . ?
C6 C10 H10 118.0 . . ?
N2 C10 H10 118.0 . . ?
C4 C11 N2 123.1(3) . . ?
C4 C11 H11 118.4 . . ?
N2 C11 H11 118.4 . . ?
C17 C12 C13 122.2(3) . . ?
C17 C12 N3 119.3(3) . . ?
C13 C12 N3 118.5(3) . . ?
C14 C13 C12 117.9(3) . . ?
C14 C13 C21 120.4(3) . . ?
C12 C13 C21 121.6(3) . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 117.6(3) . . ?
C16 C17 C18 120.4(3) . . ?
C12 C17 C18 121.9(3) . . ?
C17 C18 C20 112.4(3) . . ?
C17 C18 C19 110.7(3) . . ?
C20 C18 C19 110.1(3) . . ?
C17 C18 H18 107.8 . . ?
C20 C18 H18 107.8 . . ?
C19 C18 H18 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C13 111.0(3) . . ?
C23 C21 C22 109.9(3) . . ?
C13 C21 C22 113.7(3) . . ?
C23 C21 H21 107.3 . . ?
C13 C21 H21 107.3 . . ?
C22 C21 H21 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 123.0(3) . . ?
C29 C24 N4 118.6(3) . . ?
C25 C24 N4 118.4(3) . . ?
C26 C25 C24 117.7(3) . . ?
C26 C25 C30 121.2(3) . . ?
C24 C25 C30 121.1(3) . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C24 116.8(3) . . ?
C28 C29 C33 121.9(3) . . ?
C24 C29 C33 121.3(3) . . ?
C25 C30 C32 110.0(3) . . ?
C25 C30 C31 112.1(3) . . ?
C32 C30 C31 111.0(3) . . ?
C25 C30 H30 107.8 . . ?
C32 C30 H30 107.8 . . ?
C31 C30 H30 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C29 111.8(3) . . ?
C34 C33 C35 109.4(3) . . ?
C29 C33 C35 112.9(3) . . ?
C34 C33 H33 107.5 . . ?
C29 C33 H33 107.5 . . ?
C35 C33 H33 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C47 C36 N3 109.9(3) . . ?
C47 C36 C37 110.4(3) . . ?
N3 C36 C37 139.7(3) . . ?
C38 C37 C42 118.4(3) . . ?
C38 C37 C36 138.2(3) . . ?
C42 C37 C36 103.4(3) . . ?
C37 C38 C39 117.8(3) . . ?
C37 C38 H38 121.1 . . ?
C39 C38 H38 121.1 . . ?
C40 C39 C38 123.6(4) . . ?
C40 C39 H39 118.2 . . ?
C38 C39 H39 118.2 . . ?
C39 C40 C41 119.5(3) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C46 116.3(3) . . ?
C42 C41 C40 116.6(3) . . ?
C46 C41 C40 127.0(3) . . ?
C41 C42 C43 123.7(3) . . ?
C41 C42 C37 124.0(3) . . ?
C43 C42 C37 112.3(3) . . ?
C44 C43 C42 119.1(3) . . ?
C44 C43 C47 137.4(3) . . ?
C42 C43 C47 103.5(3) . . ?
C43 C44 C45 117.8(4) . . ?
C43 C44 H44 121.1 . . ?
C45 C44 H44 121.1 . . ?
C46 C45 C44 122.8(3) . . ?
C46 C45 H45 118.6 . . ?
C44 C45 H45 118.6 . . ?
C45 C46 C41 120.4(3) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C36 C47 N4 110.6(3) . . ?
C36 C47 C43 110.4(3) . . ?
N4 C47 C43 139.0(3) . . ?
Cl1 C48 Cl2 111.2(3) . . ?
Cl1 C48 H48A 109.4 . . ?
Cl2 C48 H48A 109.4 . . ?
Cl1 C48 H48B 109.4 . . ?
Cl2 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
Cl3 C49 Cl4 111.6(2) . . ?
Cl3 C49 H49A 109.3 . . ?
Cl4 C49 H49A 109.3 . . ?
Cl3 C49 H49B 109.3 . . ?
Cl4 C49 H49B 109.3 . . ?
H49A C49 H49B 108.0 . . ?
Cl5 C50 Cl6 113.4(3) . . ?
Cl5 C50 H50A 108.9 . . ?
Cl6 C50 H50A 108.9 . . ?
Cl5 C50 H50B 108.9 . . ?
Cl6 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
Cl8 C51 Cl7 111.0(2) . . ?
Cl8 C51 H51A 109.4 . . ?
Cl7 C51 H51A 109.4 . . ?
Cl8 C51 H51B 109.4 . . ?
Cl7 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C7 C8A C9 115.2(6) . . ?
C7 C8A H8A1 108.5 . . ?
C9 C8A H8A1 108.5 . . ?
C7 C8A H8A2 108.5 . . ?
C9 C8A H8A2 108.5 . . ?
H8A1 C8A H8A2 107.5 . . ?
C9 C8 C7 119.4(9) . . ?
C9 C8 H8A 107.5 . . ?
C7 C8 H8A 107.5 . . ?
C9 C8 H8B 107.5 . . ?
C7 C8 H8B 107.5 . . ?
H8A C8 H8B 107.0 . . ?

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
C5 N1 C1 C2 -23.6(5) . . . . ?
C9 N1 C1 C2 157.1(3) . . . . ?
N4 B1 N2 C10 157.3(3) . . . . ?
N3 B1 N2 C10 -20.8(5) . . . . ?
N4 B1 N2 C11 -23.1(5) . . . . ?
N3 B1 N2 C11 158.8(3) . . . . ?
N1 C1 C2 C3 53.1(4) . . . . ?
N4 B1 N3 C36 -0.6(3) . . . . ?
N2 B1 N3 C36 177.7(3) . . . . ?
N4 B1 N3 C12 171.5(3) . . . . ?
N2 B1 N3 C12 -10.2(5) . . . . ?
C1 C2 C3 C4 -54.9(4) . . . . ?
N3 B1 N4 C47 1.7(3) . . . . ?
N2 B1 N4 C47 -176.7(3) . . . . ?
N3 B1 N4 C24 175.9(3) . . . . ?
N2 B1 N4 C24 -2.5(5) . . . . ?
C2 C3 C4 C11 -150.2(3) . . . . ?
C2 C3 C4 C5 29.2(4) . . . . ?
C1 N1 C5 C4 -3.5(5) . . . . ?
C9 N1 C5 C4 175.6(3) . . . . ?
C1 N1 C5 C6 177.2(3) . . . . ?
C9 N1 C5 C6 -3.6(5) . . . . ?
C11 C4 C5 N1 179.6(3) . . . . ?
C3 C4 C5 N1 0.2(5) . . . . ?
C11 C4 C5 C6 -1.1(5) . . . . ?
C3 C4 C5 C6 179.4(3) . . . . ?
N1 C5 C6 C10 -179.5(3) . . . . ?
C4 C5 C6 C10 1.2(5) . . . . ?
N1 C5 C6 C7 0.7(5) . . . . ?
C4 C5 C6 C7 -178.6(3) . . . . ?
C10 C6 C7 C8A -155.8(6) . . . . ?
C5 C6 C7 C8A 24.0(7) . . . . ?
C10 C6 C7 C8 163.6(8) . . . . ?
C5 C6 C7 C8 -16.6(8) . . . . ?
C5 N1 C9 C8 24.5(9) . . . . ?
C1 N1 C9 C8 -156.3(8) . . . . ?
C5 N1 C9 C8A -17.7(7) . . . . ?
C1 N1 C9 C8A 161.5(6) . . . . ?
C5 C6 C10 N2 -1.1(5) . . . . ?
C7 C6 C10 N2 178.7(3) . . . . ?
C11 N2 C10 C6 0.7(5) . . . . ?
B1 N2 C10 C6 -179.7(3) . . . . ?
C5 C4 C11 N2 0.8(5) . . . . ?
C3 C4 C11 N2 -179.8(3) . . . . ?
C10 N2 C11 C4 -0.6(4) . . . . ?
B1 N2 C11 C4 179.8(3) . . . . ?
C36 N3 C12 C17 -73.1(4) . . . . ?
B1 N3 C12 C17 115.9(4) . . . . ?
C36 N3 C12 C13 106.7(3) . . . . ?
B1 N3 C12 C13 -64.4(4) . . . . ?
C17 C12 C13 C14 0.6(5) . . . . ?
N3 C12 C13 C14 -179.1(3) . . . . ?
C17 C12 C13 C21 177.5(3) . . . . ?
N3 C12 C13 C21 -2.2(4) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C21 C13 C14 C15 -176.6(3) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C14 C15 C16 C17 -0.2(5) . . . . ?
C15 C16 C17 C12 1.2(5) . . . . ?
C15 C16 C17 C18 -175.9(3) . . . . ?
C13 C12 C17 C16 -1.4(5) . . . . ?
N3 C12 C17 C16 178.3(3) . . . . ?
C13 C12 C17 C18 175.7(3) . . . . ?
N3 C12 C17 C18 -4.6(5) . . . . ?
C16 C17 C18 C20 -41.3(4) . . . . ?
C12 C17 C18 C20 141.7(3) . . . . ?
C16 C17 C18 C19 82.2(4) . . . . ?
C12 C17 C18 C19 -94.8(4) . . . . ?
C14 C13 C21 C23 92.0(4) . . . . ?
C12 C13 C21 C23 -84.9(4) . . . . ?
C14 C13 C21 C22 -32.5(5) . . . . ?
C12 C13 C21 C22 150.6(3) . . . . ?
C47 N4 C24 C29 -81.3(4) . . . . ?
B1 N4 C24 C29 105.3(4) . . . . ?
C47 N4 C24 C25 97.3(3) . . . . ?
B1 N4 C24 C25 -76.2(4) . . . . ?
C29 C24 C25 C26 -1.8(5) . . . . ?
N4 C24 C25 C26 179.7(3) . . . . ?
C29 C24 C25 C30 174.9(3) . . . . ?
N4 C24 C25 C30 -3.6(5) . . . . ?
C24 C25 C26 C27 0.6(5) . . . . ?
C30 C25 C26 C27 -176.1(3) . . . . ?
C25 C26 C27 C28 1.2(6) . . . . ?
C26 C27 C28 C29 -1.9(5) . . . . ?
C27 C28 C29 C24 0.7(5) . . . . ?
C27 C28 C29 C33 -179.5(3) . . . . ?
C25 C24 C29 C28 1.1(5) . . . . ?
N4 C24 C29 C28 179.6(3) . . . . ?
C25 C24 C29 C33 -178.6(3) . . . . ?
N4 C24 C29 C33 -0.1(4) . . . . ?
C26 C25 C30 C32 65.2(4) . . . . ?
C24 C25 C30 C32 -111.3(4) . . . . ?
C26 C25 C30 C31 -58.8(5) . . . . ?
C24 C25 C30 C31 124.6(4) . . . . ?
C28 C29 C33 C34 88.0(4) . . . . ?
C24 C29 C33 C34 -92.3(4) . . . . ?
C28 C29 C33 C35 -35.9(5) . . . . ?
C24 C29 C33 C35 143.8(3) . . . . ?
B1 N3 C36 C47 -0.7(3) . . . . ?
C12 N3 C36 C47 -173.9(3) . . . . ?
B1 N3 C36 C37 179.0(4) . . . . ?
C12 N3 C36 C37 5.8(5) . . . . ?
C47 C36 C37 C38 176.6(4) . . . . ?
N3 C36 C37 C38 -3.1(7) . . . . ?
C47 C36 C37 C42 -0.5(3) . . . . ?
N3 C36 C37 C42 179.8(3) . . . . ?
C42 C37 C38 C39 -0.7(4) . . . . ?
C36 C37 C38 C39 -177.5(3) . . . . ?
C37 C38 C39 C40 1.2(5) . . . . ?
C38 C39 C40 C41 -1.2(5) . . . . ?
C39 C40 C41 C42 0.7(5) . . . . ?
C39 C40 C41 C46 179.0(3) . . . . ?
C46 C41 C42 C43 -1.1(4) . . . . ?
C40 C41 C42 C43 177.4(3) . . . . ?
C46 C41 C42 C37 -178.7(3) . . . . ?
C40 C41 C42 C37 -0.2(5) . . . . ?
C38 C37 C42 C41 0.2(5) . . . . ?
C36 C37 C42 C41 178.1(3) . . . . ?
C38 C37 C42 C43 -177.6(3) . . . . ?
C36 C37 C42 C43 0.2(3) . . . . ?
C41 C42 C43 C44 0.8(5) . . . . ?
C37 C42 C43 C44 178.6(3) . . . . ?
C41 C42 C43 C47 -177.7(3) . . . . ?
C37 C42 C43 C47 0.1(3) . . . . ?
C42 C43 C44 C45 0.0(4) . . . . ?
C47 C43 C44 C45 177.9(3) . . . . ?
C43 C44 C45 C46 -0.4(5) . . . . ?
C44 C45 C46 C41 0.1(5) . . . . ?
C42 C41 C46 C45 0.6(5) . . . . ?
C40 C41 C46 C45 -177.7(3) . . . . ?
N3 C36 C47 N4 1.9(3) . . . . ?
C37 C36 C47 N4 -177.9(2) . . . . ?
N3 C36 C47 C43 -179.6(2) . . . . ?
C37 C36 C47 C43 0.6(3) . . . . ?
C24 N4 C47 C36 -177.3(3) . . . . ?
B1 N4 C47 C36 -2.2(3) . . . . ?
C24 N4 C47 C43 4.9(5) . . . . ?
B1 N4 C47 C43 179.9(3) . . . . ?
C44 C43 C47 C36 -178.5(4) . . . . ?
C42 C43 C47 C36 -0.4(3) . . . . ?
C44 C43 C47 N4 -0.6(7) . . . . ?
C42 C43 C47 N4 177.4(3) . . . . ?
C6 C7 C8A C9 -45.3(9) . . . . ?
N1 C9 C8A C7 43.1(9) . . . . ?
N1 C9 C8 C7 -43.0(14) . . . . ?
C6 C7 C8 C9 39.2(13) . . . . ?

_refine_diff_density_max         1.823
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.085

