# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_20180510SZ_WSS_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1888818'
loop_
_audit_author_name
_audit_author_address
'Sisi Wang'
;Nanjing University
China
;
_audit_update_record             
;
2019-01-04 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        1a
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H35 B F2 N2'
_chemical_formula_weight         664.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.3636(17)
_cell_length_b                   13.1822(17)
_cell_length_c                   22.280(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.247(3)
_cell_angle_gamma                90
_cell_volume                     3573.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    8234
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(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            20675
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6282
_reflns_number_gt                4804
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0709P)²+1.7325P] 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         6282
_refine_ls_number_parameters     463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1378
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.1914(2) 0.67631(18) 0.70103(13) 0.0371(6) Uani 1 1 d . . . . .
C1 C 0.61873(16) 0.37023(14) 0.64909(10) 0.0291(5) Uani 1 1 d . . . . .
H1 H 0.611626 0.370651 0.605928 0.035 Uiso 1 1 calc R U . . .
C2 C 0.72179(18) 0.36479(15) 0.68471(11) 0.0370(5) Uani 1 1 d . . . . .
H2 H 0.785125 0.362732 0.666048 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7332(2) 0.36232(16) 0.74763(12) 0.0435(6) Uani 1 1 d . . . . .
H3 H 0.804275 0.357833 0.772074 0.052 Uiso 1 1 calc R U . . .
C4 C 0.6414(2) 0.36637(17) 0.77491(11) 0.0421(6) Uani 1 1 d . . . . .
H4 H 0.649218 0.364239 0.818087 0.051 Uiso 1 1 calc R U . . .
C5 C 0.53819(19) 0.37354(15) 0.73920(10) 0.0336(5) Uani 1 1 d . . . . .
H5 H 0.475212 0.377458 0.758082 0.040 Uiso 1 1 calc R U . . .
C6 C 0.52539(16) 0.37509(13) 0.67531(9) 0.0244(4) Uani 1 1 d . . . . .
C7 C 0.47918(19) 0.18022(16) 0.54377(11) 0.0360(5) Uani 1 1 d . . . . .
H7 H 0.441466 0.216952 0.509691 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5579(2) 0.10856(18) 0.53556(13) 0.0474(6) Uani 1 1 d . . . . .
H8 H 0.574507 0.097059 0.496089 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6120(2) 0.05404(18) 0.58508(13) 0.0500(7) Uani 1 1 d . . . . .
H9 H 0.666366 0.005615 0.579696 0.060 Uiso 1 1 calc R U . . .
C10 C 0.58688(19) 0.07011(16) 0.64223(12) 0.0432(6) Uani 1 1 d . . . . .
H10 H 0.622568 0.031238 0.675904 0.052 Uiso 1 1 calc R U . . .
C11 C 0.50956(18) 0.14292(15) 0.65084(11) 0.0345(5) Uani 1 1 d . . . . .
H11 H 0.493858 0.154670 0.690479 0.041 Uiso 1 1 calc R U . . .
C12 C 0.45529(17) 0.19847(14) 0.60151(10) 0.0284(5) Uani 1 1 d . . . . .
C13 C 0.1724(2) 0.1598(2) 0.49597(11) 0.0470(6) Uani 1 1 d . . . . .
H13 H 0.165936 0.220117 0.472251 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1313(2) 0.0684(3) 0.46964(14) 0.0656(9) Uani 1 1 d . . . . .
H14 H 0.097195 0.066616 0.427931 0.079 Uiso 1 1 calc R U . . .
C15 C 0.1399(3) -0.0187(2) 0.50373(18) 0.0725(10) Uani 1 1 d . . . . .
H15 H 0.109902 -0.080359 0.485947 0.087 Uiso 1 1 calc R U . . .
C16 C 0.1915(2) -0.01689(19) 0.56320(17) 0.0661(9) Uani 1 1 d . . . . .
H16 H 0.199024 -0.077786 0.586378 0.079 Uiso 1 1 calc R U . . .
C17 C 0.2330(2) 0.07346(16) 0.59007(13) 0.0474(6) Uani 1 1 d . . . . .
H17 H 0.268664 0.074126 0.631522 0.057 Uiso 1 1 calc R U . . .
C18 C 0.22248(17) 0.16256(15) 0.55657(10) 0.0322(5) Uani 1 1 d . . . . .
C19 C 0.00522(18) 0.24746(16) 0.60739(9) 0.0320(5) Uani 1 1 d . . . . .
H19 H 0.044212 0.209152 0.640406 0.038 Uiso 1 1 calc R U . . .
C20 C -0.10764(18) 0.23438(17) 0.58966(10) 0.0346(5) Uani 1 1 d . . . . .
H20 H -0.145095 0.187243 0.610897 0.041 Uiso 1 1 calc R U . . .
C21 C -0.16555(18) 0.28853(16) 0.54200(10) 0.0339(5) Uani 1 1 d . . . . .
H21 H -0.242365 0.278268 0.529779 0.041 Uiso 1 1 calc R U . . .
C22 C -0.11119(19) 0.35787(19) 0.51209(11) 0.0447(6) Uani 1 1 d . . . . .
H22 H -0.150645 0.396580 0.479398 0.054 Uiso 1 1 calc R U . . .
C23 C 0.00122(19) 0.37127(17) 0.52965(11) 0.0401(6) Uani 1 1 d . . . . .
H23 H 0.038117 0.419300 0.508704 0.048 Uiso 1 1 calc R U . . .
C24 C 0.06058(16) 0.31596(14) 0.57710(9) 0.0248(4) Uani 1 1 d . . . . .
C25 C 0.33207(16) 0.44608(13) 0.64378(9) 0.0232(4) Uani 1 1 d . . . . .
C26 C 0.41097(16) 0.36978(14) 0.64016(9) 0.0240(4) Uani 1 1 d . . . . .
C27 C 0.37351(16) 0.27909(14) 0.60976(9) 0.0253(4) Uani 1 1 d . . . . .
C28 C 0.26044(17) 0.26104(14) 0.58674(9) 0.0266(4) Uani 1 1 d . . . . .
C29 C 0.18129(16) 0.33263(14) 0.59571(9) 0.0258(4) Uani 1 1 d . . . . .
C30 C 0.21934(16) 0.42383(14) 0.62477(9) 0.0247(4) Uani 1 1 d . . . . .
C31 C 0.15912(17) 0.50656(14) 0.64334(9) 0.0276(5) Uani 1 1 d . . . . .
H31 H 0.081253 0.509832 0.638188 0.033 Uiso 1 1 calc R U . . .
C32 C 0.33651(16) 0.55002(14) 0.66686(9) 0.0239(4) Uani 1 1 d . . . . .
C33 C 0.43844(19) 0.60603(19) 0.54448(10) 0.0405(6) Uani 1 1 d . . . . .
H33A H 0.462958 0.608725 0.505036 0.061 Uiso 1 1 calc R U . . .
H33B H 0.392370 0.665214 0.548630 0.061 Uiso 1 1 calc R U . . .
H33C H 0.395845 0.543908 0.546842 0.061 Uiso 1 1 calc R U . . .
C34 C 0.8491(2) 0.5940(2) 0.61168(13) 0.0545(7) Uani 1 1 d . . . . .
H34A H 0.897388 0.646147 0.633489 0.082 Uiso 1 1 calc R U . . .
H34B H 0.845367 0.602484 0.567649 0.082 Uiso 1 1 calc R U . . .
H34C H 0.878502 0.526691 0.624033 0.082 Uiso 1 1 calc R U . . .
C35 C 0.60823(19) 0.62880(16) 0.76883(9) 0.0345(5) Uani 1 1 d . . . . .
H35A H 0.677549 0.608894 0.794738 0.052 Uiso 1 1 calc R U . . .
H35B H 0.548926 0.584747 0.777355 0.052 Uiso 1 1 calc R U . . .
H35C H 0.591419 0.699423 0.777386 0.052 Uiso 1 1 calc R U . . .
C36 C 0.53709(17) 0.60638(14) 0.59515(9) 0.0269(4) Uani 1 1 d . . . . .
C37 C 0.64288(18) 0.60230(15) 0.58181(10) 0.0330(5) Uani 1 1 d . . . . .
H37 H 0.651499 0.597847 0.540366 0.040 Uiso 1 1 calc R U . . .
C38 C 0.73599(18) 0.60452(15) 0.62679(11) 0.0336(5) Uani 1 1 d . . . . .
C39 C 0.72196(17) 0.61406(14) 0.68686(10) 0.0310(5) Uani 1 1 d . . . . .
H39 H 0.785152 0.617628 0.718059 0.037 Uiso 1 1 calc R U . . .
C40 C 0.61866(16) 0.61857(13) 0.70299(9) 0.0248(4) Uani 1 1 d . . . . .
C41 C 0.52586(16) 0.61368(13) 0.65676(9) 0.0223(4) Uani 1 1 d . . . . .
C42 C 0.41406(16) 0.62646(14) 0.67184(8) 0.0234(4) Uani 1 1 d . . . . .
C43 C 0.38578(16) 0.72752(14) 0.68670(9) 0.0269(4) Uani 1 1 d . . . . .
C44 C 0.44752(18) 0.81663(15) 0.68890(11) 0.0357(5) Uani 1 1 d . . . . .
H44 H 0.519176 0.823175 0.679487 0.043 Uiso 1 1 calc R U . . .
C45 C 0.3844(2) 0.89391(16) 0.70746(12) 0.0450(6) Uani 1 1 d . . . . .
H45 H 0.405348 0.962982 0.713705 0.054 Uiso 1 1 calc R U . . .
C46 C 0.28588(19) 0.85163(16) 0.71509(11) 0.0413(6) Uani 1 1 d . . . . .
H46 H 0.227091 0.887514 0.727638 0.050 Uiso 1 1 calc R U . . .
F1 F 0.09431(11) 0.71236(10) 0.66806(9) 0.0650(5) Uani 1 1 d . . . . .
F2 F 0.17892(15) 0.64939(11) 0.75904(8) 0.0679(5) Uani 1 1 d . . . . .
N1 N 0.22669(13) 0.57796(12) 0.66869(8) 0.0271(4) Uani 1 1 d . . . . .
N2 N 0.28532(14) 0.75100(12) 0.70200(8) 0.0304(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 F2 1.375(3) . ?
B1 F1 1.375(3) . ?
B1 N2 1.520(3) . ?
B1 N1 1.582(3) . ?
C1 C2 1.378(3) . ?
C1 C6 1.385(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.404(3) . ?
C5 H5 0.9500 . ?
C6 C26 1.492(3) . ?
C7 C12 1.391(3) . ?
C7 C8 1.392(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 C27 1.501(3) . ?
C13 C18 1.382(3) . ?
C13 C14 1.395(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.365(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C28 1.498(3) . ?
C19 C24 1.380(3) . ?
C19 C20 1.392(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C29 1.492(3) . ?
C25 C26 1.413(3) . ?
C25 C30 1.414(3) . ?
C25 C32 1.461(3) . ?
C26 C27 1.411(3) . ?
C27 C28 1.421(3) . ?
C28 C29 1.399(3) . ?
C29 C30 1.406(3) . ?
C30 C31 1.423(3) . ?
C31 N1 1.317(2) . ?
C31 H31 0.9500 . ?
C32 C42 1.382(3) . ?
C32 N1 1.414(2) . ?
C33 C36 1.507(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C38 1.502(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.501(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.393(3) . ?
C36 C41 1.407(3) . ?
C37 C38 1.386(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(3) . ?
C39 C40 1.388(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.400(3) . ?
C41 C42 1.489(3) . ?
C42 C43 1.431(3) . ?
C43 N2 1.380(3) . ?
C43 C44 1.397(3) . ?
C44 C45 1.390(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(3) . ?
C45 H45 0.9500 . ?
C46 N2 1.358(3) . ?
C46 H46 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
F2 B1 F1 111.0(2) . . ?
F2 B1 N2 111.5(2) . . ?
F1 B1 N2 112.1(2) . . ?
F2 B1 N1 107.62(18) . . ?
F1 B1 N1 108.97(19) . . ?
N2 B1 N1 105.38(17) . . ?
C2 C1 C6 120.9(2) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.35(19) . . ?
C1 C6 C26 124.07(18) . . ?
C5 C6 C26 117.18(18) . . ?
C12 C7 C8 120.5(2) . . ?
C12 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 119.21(19) . . ?
C11 C12 C27 121.14(19) . . ?
C7 C12 C27 119.63(19) . . ?
C18 C13 C14 120.0(3) . . ?
C18 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C13 C18 C17 119.1(2) . . ?
C13 C18 C28 120.7(2) . . ?
C17 C18 C28 120.1(2) . . ?
C24 C19 C20 120.13(19) . . ?
C24 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.2(2) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 120.0(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C19 C24 C23 118.49(19) . . ?
C19 C24 C29 121.27(18) . . ?
C23 C24 C29 120.22(18) . . ?
C26 C25 C30 119.27(16) . . ?
C26 C25 C32 134.78(18) . . ?
C30 C25 C32 105.86(16) . . ?
C25 C26 C27 117.35(17) . . ?
C25 C26 C6 122.44(16) . . ?
C27 C26 C6 119.43(16) . . ?
C26 C27 C28 122.21(17) . . ?
C26 C27 C12 119.22(17) . . ?
C28 C27 C12 118.57(16) . . ?
C29 C28 C27 120.24(17) . . ?
C29 C28 C18 118.51(18) . . ?
C27 C28 C18 121.10(17) . . ?
C30 C29 C28 117.21(18) . . ?
C30 C29 C24 119.33(17) . . ?
C28 C29 C24 123.45(17) . . ?
C29 C30 C25 123.14(17) . . ?
C29 C30 C31 129.77(19) . . ?
C25 C30 C31 107.03(17) . . ?
N1 C31 C30 110.34(18) . . ?
N1 C31 H31 124.8 . . ?
C30 C31 H31 124.8 . . ?
C42 C32 N1 117.63(16) . . ?
C42 C32 C25 133.97(18) . . ?
N1 C32 C25 106.15(16) . . ?
C36 C33 H33A 109.5 . . ?
C36 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C36 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C38 C34 H34A 109.5 . . ?
C38 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C38 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 H35A 109.5 . . ?
C40 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C40 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 118.04(18) . . ?
C37 C36 C33 120.36(19) . . ?
C41 C36 C33 121.57(19) . . ?
C38 C37 C36 122.4(2) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C39 C38 C37 118.02(19) . . ?
C39 C38 C34 120.4(2) . . ?
C37 C38 C34 121.5(2) . . ?
C40 C39 C38 122.20(19) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C39 C40 C41 118.60(18) . . ?
C39 C40 C35 119.97(18) . . ?
C41 C40 C35 121.42(18) . . ?
C40 C41 C36 120.70(18) . . ?
C40 C41 C42 120.06(17) . . ?
C36 C41 C42 118.97(17) . . ?
C32 C42 C43 120.20(18) . . ?
C32 C42 C41 123.93(16) . . ?
C43 C42 C41 115.61(16) . . ?
N2 C43 C44 108.23(17) . . ?
N2 C43 C42 122.24(17) . . ?
C44 C43 C42 129.53(19) . . ?
C45 C44 C43 107.1(2) . . ?
C45 C44 H44 126.4 . . ?
C43 C44 H44 126.4 . . ?
C46 C45 C44 107.20(19) . . ?
C46 C45 H45 126.4 . . ?
C44 C45 H45 126.4 . . ?
N2 C46 C45 109.85(19) . . ?
N2 C46 H46 125.1 . . ?
C45 C46 H46 125.1 . . ?
C31 N1 C32 109.91(16) . . ?
C31 N1 B1 125.14(18) . . ?
C32 N1 B1 124.80(16) . . ?
C46 N2 C43 107.55(17) . . ?
C46 N2 B1 127.63(18) . . ?
C43 N2 B1 124.76(16) . . ?

_refine_diff_density_max         0.198
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_20180919SZ_WSS_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1888819'
loop_
_audit_author_name
_audit_author_address
'Sisi Wang'
;Nanjing University
China
;
_audit_update_record             
;
2019-01-04 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        2d
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H43 B F2 N2'
_chemical_formula_weight         720.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.6316(7)
_cell_length_b                   21.8885(14)
_cell_length_c                   14.3585(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.515(6)
_cell_angle_gamma                90
_cell_volume                     3860.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5469
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.25

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            15659
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.148
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             6543
_reflns_number_gt                5067
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0101P)²+15.4354P] 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         6543
_refine_ls_number_parameters     503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0860
_refine_ls_wR_factor_ref         0.1849
_refine_ls_wR_factor_gt          0.1633
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.0562(4) 0.1130(2) -0.0244(3) 0.0253(10) Uani 1 1 d . . . . .
C1 C 0.4553(3) 0.0730(2) 0.1067(3) 0.0349(11) Uani 1 1 d . . . . .
H1A H 0.524214 0.050419 0.118259 0.052 Uiso 1 1 calc R U . . .
H1B H 0.414521 0.066203 0.040573 0.052 Uiso 1 1 calc R U . . .
H1C H 0.412285 0.058565 0.150942 0.052 Uiso 1 1 calc R U . . .
C2 C 0.4784(3) 0.14018(19) 0.1225(3) 0.0257(9) Uani 1 1 d . . . . .
C3 C 0.5839(3) 0.1597(2) 0.1629(3) 0.0301(10) Uani 1 1 d . . . . .
H3 H 0.639736 0.129971 0.180862 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6103(3) 0.2205(2) 0.1777(3) 0.0310(10) Uani 1 1 d . . . . .
C5 C 0.5289(3) 0.2635(2) 0.1491(3) 0.0292(10) Uani 1 1 d . . . . .
H5 H 0.546661 0.305629 0.157755 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4217(3) 0.24698(19) 0.1079(3) 0.0239(9) Uani 1 1 d . . . . .
C7 C 0.3961(3) 0.18462(18) 0.0958(3) 0.0223(9) Uani 1 1 d . . . . .
C8 C 0.3358(3) 0.2960(2) 0.0795(3) 0.0328(10) Uani 1 1 d . . . . .
H8A H 0.322513 0.303392 0.010402 0.049 Uiso 1 1 calc R U . . .
H8B H 0.361095 0.333775 0.114187 0.049 Uiso 1 1 calc R U . . .
H8C H 0.268190 0.282512 0.095410 0.049 Uiso 1 1 calc R U . . .
C9 C 0.7250(4) 0.2398(3) 0.2264(4) 0.0482(13) Uani 1 1 d . . . . .
H9A H 0.729431 0.284492 0.228107 0.072 Uiso 1 1 calc R U . . .
H9B H 0.776066 0.223592 0.190662 0.072 Uiso 1 1 calc R U . . .
H9C H 0.743630 0.223785 0.291940 0.072 Uiso 1 1 calc R U . . .
C10 C 0.2813(3) 0.16397(18) 0.0555(3) 0.0235(9) Uani 1 1 d . . . . .
C11 C 0.2353(3) 0.16860(18) -0.0421(3) 0.0229(9) Uani 1 1 d . . . . .
C12 C 0.2728(3) 0.19464(18) -0.1181(3) 0.0244(9) Uani 1 1 d . . . . .
H12 H 0.342525 0.212297 -0.113766 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1914(3) 0.1900(2) -0.1988(3) 0.0297(10) Uani 1 1 d . . . . .
H13 H 0.193232 0.204661 -0.260699 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1046(3) 0.15961(19) -0.1738(3) 0.0271(9) Uani 1 1 d . . . . .
H14 H 0.037751 0.149450 -0.217030 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2238(3) 0.13757(18) 0.1167(3) 0.0220(8) Uani 1 1 d . . . . .
C16 C 0.2518(3) 0.12899(18) 0.2169(3) 0.0221(8) Uani 1 1 d . . . . .
H16 H 0.316886 0.142477 0.259574 0.027 Uiso 1 1 calc R U . . .
C17 C 0.1679(3) 0.09756(18) 0.2418(3) 0.0213(8) Uani 1 1 d . . . . .
C18 C 0.0894(3) 0.08735(18) 0.1566(3) 0.0238(9) Uani 1 1 d . . . . .
H18 H 0.022966 0.065973 0.152278 0.029 Uiso 1 1 calc R U . . .
C19 C 0.1641(3) 0.07557(18) 0.3402(3) 0.0211(8) Uani 1 1 d . . . . .
C20 C 0.1173(3) 0.11321(18) 0.4007(3) 0.0201(8) Uani 1 1 d . . . . .
C21 C 0.0662(3) 0.16951(19) 0.3693(3) 0.0239(9) Uani 1 1 d . . . . .
H21 H 0.063311 0.182955 0.305878 0.029 Uiso 1 1 calc R U . . .
C22 C 0.0210(3) 0.20500(19) 0.4280(3) 0.0270(9) Uani 1 1 d . . . . .
H22 H -0.011172 0.243033 0.405330 0.032 Uiso 1 1 calc R U . . .
C23 C 0.0215(3) 0.18576(18) 0.5226(3) 0.0223(8) Uani 1 1 d . . . . .
C24 C 0.0688(3) 0.13103(18) 0.5533(3) 0.0227(9) Uani 1 1 d . . . . .
H24 H 0.067939 0.117421 0.615984 0.027 Uiso 1 1 calc R U . . .
C25 C 0.1191(3) 0.09377(17) 0.4956(3) 0.0197(8) Uani 1 1 d . . . . .
C26 C 0.1710(3) 0.03734(18) 0.5296(3) 0.0202(8) Uani 1 1 d . . . . .
C27 C 0.2158(3) 0.00114(17) 0.4690(3) 0.0199(8) Uani 1 1 d . . . . .
C28 C 0.2115(3) 0.02061(18) 0.3728(3) 0.0199(8) Uani 1 1 d . . . . .
C29 C 0.2656(3) -0.01764(18) 0.3105(3) 0.0222(8) Uani 1 1 d . . . . .
C30 C 0.3792(3) -0.02380(19) 0.3348(3) 0.0270(9) Uani 1 1 d . . . . .
H30 H 0.420526 -0.005044 0.391356 0.032 Uiso 1 1 calc R U . . .
C31 C 0.4313(3) -0.05706(19) 0.2768(3) 0.0288(10) Uani 1 1 d . . . . .
H31 H 0.508302 -0.060956 0.294565 0.035 Uiso 1 1 calc R U . . .
C32 C 0.3740(4) -0.0848(2) 0.1937(3) 0.0294(10) Uani 1 1 d . . . . .
C33 C 0.2603(3) -0.07959(19) 0.1712(3) 0.0293(10) Uani 1 1 d . . . . .
H33 H 0.218695 -0.099483 0.115826 0.035 Uiso 1 1 calc R U . . .
C34 C 0.2077(3) -0.04588(19) 0.2284(3) 0.0266(9) Uani 1 1 d . . . . .
H34 H 0.130692 -0.042139 0.210951 0.032 Uiso 1 1 calc R U . . .
C35 C 0.4333(4) -0.1196(2) 0.1303(4) 0.0473(13) Uani 1 1 d . . . . .
H35A H 0.472582 -0.090851 0.098389 0.071 Uiso 1 1 calc R U . . .
H35B H 0.380504 -0.142555 0.082034 0.071 Uiso 1 1 calc R U . . .
H35C H 0.485090 -0.148088 0.169477 0.071 Uiso 1 1 calc R U . . .
C36 C -0.0266(4) 0.2272(2) 0.5856(3) 0.0319(10) Uani 1 1 d . . . . .
H36A H -0.046212 0.203079 0.636647 0.048 Uiso 1 1 calc R U . . .
H36B H -0.091920 0.247015 0.547200 0.048 Uiso 1 1 calc R U . . .
H36C H 0.026856 0.258360 0.614060 0.048 Uiso 1 1 calc R U . . .
C37 C 0.1342(3) -0.03831(19) 0.6504(3) 0.0241(9) Uani 1 1 d . . . . .
H37 H 0.093232 -0.062155 0.599294 0.029 Uiso 1 1 calc R U . . .
C38 C 0.1482(3) -0.0587(2) 0.7441(3) 0.0277(9) Uani 1 1 d . . . . .
H38 H 0.116561 -0.096496 0.755760 0.033 Uiso 1 1 calc R U . . .
C39 C 0.2071(3) -0.02551(19) 0.8208(3) 0.0252(9) Uani 1 1 d . . . . .
C40 C 0.2519(3) 0.02940(19) 0.8012(3) 0.0279(9) Uani 1 1 d . . . . .
H40 H 0.292548 0.053273 0.852436 0.034 Uiso 1 1 calc R U . . .
C41 C 0.2381(3) 0.05018(18) 0.7073(3) 0.0241(9) Uani 1 1 d . . . . .
H41 H 0.269460 0.088043 0.695694 0.029 Uiso 1 1 calc R U . . .
C42 C 0.1795(3) 0.01660(18) 0.6308(3) 0.0206(8) Uani 1 1 d . . . . .
C43 C 0.2225(4) -0.0477(2) 0.9226(3) 0.0336(10) Uani 1 1 d . . . . .
H43A H 0.298209 -0.041106 0.957176 0.050 Uiso 1 1 calc R U . . .
H43B H 0.205323 -0.091344 0.922434 0.050 Uiso 1 1 calc R U . . .
H43C H 0.173896 -0.024972 0.954214 0.050 Uiso 1 1 calc R U . . .
C44 C 0.2763(3) -0.05558(18) 0.5051(3) 0.0207(8) Uani 1 1 d . . . . .
C45 C 0.3703(3) -0.0521(2) 0.5778(3) 0.0266(9) Uani 1 1 d . . . . .
H45 H 0.392675 -0.013694 0.606567 0.032 Uiso 1 1 calc R U . . .
C46 C 0.4319(4) -0.1034(2) 0.6090(3) 0.0325(10) Uani 1 1 d . . . . .
H46 H 0.496206 -0.099555 0.658465 0.039 Uiso 1 1 calc R U . . .
C47 C 0.4019(4) -0.1604(2) 0.5696(3) 0.0314(10) Uani 1 1 d . . . . .
C48 C 0.3063(4) -0.16406(19) 0.4983(3) 0.0327(10) Uani 1 1 d . . . . .
H48 H 0.282802 -0.202723 0.471144 0.039 Uiso 1 1 calc R U . . .
C49 C 0.2448(3) -0.11271(19) 0.4660(3) 0.0281(9) Uani 1 1 d . . . . .
H49 H 0.180264 -0.116529 0.416716 0.034 Uiso 1 1 calc R U . . .
C50 C 0.4714(5) -0.2153(2) 0.6018(4) 0.0554(15) Uani 1 1 d . . . . .
H50A H 0.428679 -0.252453 0.582198 0.083 Uiso 1 1 calc R U . . .
H50B H 0.497016 -0.214666 0.671661 0.083 Uiso 1 1 calc R U . . .
H50C H 0.534144 -0.214788 0.572460 0.083 Uiso 1 1 calc R U . . .
F1 F 0.0340(2) 0.05476(11) -0.05940(16) 0.0340(6) Uani 1 1 d . . . . .
F2 F -0.04046(17) 0.14488(11) -0.03163(16) 0.0309(6) Uani 1 1 d . . . . .
N1 N 0.1211(3) 0.11197(15) 0.0819(2) 0.0234(7) Uani 1 1 d . . . . .
N2 N 0.1294(3) 0.14699(15) -0.0802(2) 0.0234(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 F1 1.375(5) . ?
B1 F2 1.389(5) . ?
B1 N2 1.549(5) . ?
B1 N1 1.555(6) . ?
C1 C2 1.507(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.389(6) . ?
C2 C7 1.410(6) . ?
C3 C4 1.377(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(6) . ?
C4 C9 1.514(6) . ?
C5 C6 1.392(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.404(6) . ?
C6 C8 1.513(6) . ?
C7 C10 1.500(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.390(5) . ?
C10 C11 1.389(6) . ?
C11 N2 1.403(5) . ?
C11 C12 1.408(5) . ?
C12 C13 1.362(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(6) . ?
C13 H13 0.9500 . ?
C14 N2 1.335(5) . ?
C14 H14 0.9500 . ?
C15 N1 1.393(5) . ?
C15 C16 1.412(5) . ?
C16 C17 1.379(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(6) . ?
C17 C19 1.503(5) . ?
C18 N1 1.342(5) . ?
C18 H18 0.9500 . ?
C19 C28 1.376(6) . ?
C19 C20 1.423(5) . ?
C20 C21 1.415(6) . ?
C20 C25 1.423(5) . ?
C21 C22 1.366(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.420(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(6) . ?
C23 C36 1.506(5) . ?
C24 C25 1.414(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.430(5) . ?
C26 C27 1.391(5) . ?
C26 C42 1.503(5) . ?
C27 C28 1.434(5) . ?
C27 C44 1.486(5) . ?
C28 C29 1.502(5) . ?
C29 C34 1.379(6) . ?
C29 C30 1.401(5) . ?
C30 C31 1.383(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.401(6) . ?
C32 C35 1.512(6) . ?
C33 C34 1.385(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
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 C42 1.388(5) . ?
C37 C38 1.389(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(6) . ?
C39 C43 1.509(5) . ?
C40 C41 1.394(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(6) . ?
C41 H41 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.390(6) . ?
C44 C45 1.388(6) . ?
C45 C46 1.380(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(6) . ?
C47 C50 1.497(6) . ?
C48 C49 1.384(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 B1 F2 109.7(4) . . ?
F1 B1 N2 110.6(3) . . ?
F2 B1 N2 109.9(3) . . ?
F1 B1 N1 111.2(3) . . ?
F2 B1 N1 109.5(3) . . ?
N2 B1 N1 105.8(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 118.4(4) . . ?
C3 C2 C1 119.7(4) . . ?
C7 C2 C1 121.9(4) . . ?
C4 C3 C2 122.4(4) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 C9 120.8(4) . . ?
C5 C4 C9 120.8(4) . . ?
C4 C5 C6 122.0(4) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C7 118.6(4) . . ?
C5 C6 C8 119.7(4) . . ?
C7 C6 C8 121.7(4) . . ?
C6 C7 C2 120.2(4) . . ?
C6 C7 C10 121.0(4) . . ?
C2 C7 C10 118.8(4) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 120.7(4) . . ?
C15 C10 C7 118.8(3) . . ?
C11 C10 C7 120.4(3) . . ?
C10 C11 N2 120.3(3) . . ?
C10 C11 C12 132.3(4) . . ?
N2 C11 C12 107.3(3) . . ?
C13 C12 C11 107.8(4) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
C12 C13 C14 107.3(3) . . ?
C12 C13 H13 126.3 . . ?
C14 C13 H13 126.3 . . ?
N2 C14 C13 110.0(4) . . ?
N2 C14 H14 125.0 . . ?
C13 C14 H14 125.0 . . ?
C10 C15 N1 121.4(3) . . ?
C10 C15 C16 131.0(4) . . ?
N1 C15 C16 107.6(3) . . ?
C17 C16 C15 107.8(3) . . ?
C17 C16 H16 126.1 . . ?
C15 C16 H16 126.1 . . ?
C16 C17 C18 106.4(3) . . ?
C16 C17 C19 126.8(4) . . ?
C18 C17 C19 126.7(3) . . ?
N1 C18 C17 110.5(3) . . ?
N1 C18 H18 124.7 . . ?
C17 C18 H18 124.7 . . ?
C28 C19 C20 120.5(3) . . ?
C28 C19 C17 119.5(3) . . ?
C20 C19 C17 119.8(3) . . ?
C21 C20 C25 118.0(3) . . ?
C21 C20 C19 122.3(3) . . ?
C25 C20 C19 119.7(3) . . ?
C22 C21 C20 121.6(4) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 120.8(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 118.3(3) . . ?
C24 C23 C36 122.8(3) . . ?
C22 C23 C36 118.9(4) . . ?
C23 C24 C25 122.6(4) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C20 C25 C24 118.7(4) . . ?
C20 C25 C26 119.2(3) . . ?
C24 C25 C26 122.1(3) . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 C42 119.0(3) . . ?
C25 C26 C42 120.9(3) . . ?
C26 C27 C28 120.2(4) . . ?
C26 C27 C44 120.6(3) . . ?
C28 C27 C44 119.0(3) . . ?
C19 C28 C27 120.2(3) . . ?
C19 C28 C29 120.4(3) . . ?
C27 C28 C29 119.2(3) . . ?
C34 C29 C30 118.5(4) . . ?
C34 C29 C28 122.3(3) . . ?
C30 C29 C28 119.2(3) . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 121.6(4) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C33 117.6(4) . . ?
C31 C32 C35 120.5(4) . . ?
C33 C32 C35 121.8(4) . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C29 120.9(4) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C23 C36 H36A 109.5 . . ?
C23 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C23 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 120.7(4) . . ?
C42 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 121.7(4) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C38 C39 C40 117.6(4) . . ?
C38 C39 C43 121.7(4) . . ?
C40 C39 C43 120.7(4) . . ?
C39 C40 C41 121.0(4) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 121.1(4) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C37 C42 C41 117.9(4) . . ?
C37 C42 C26 121.2(4) . . ?
C41 C42 C26 120.8(3) . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 117.9(4) . . ?
C49 C44 C27 122.3(4) . . ?
C45 C44 C27 119.8(4) . . ?
C46 C45 C44 121.2(4) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 121.4(4) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C46 C47 C48 117.4(4) . . ?
C46 C47 C50 120.8(4) . . ?
C48 C47 C50 121.8(4) . . ?
C49 C48 C47 121.5(4) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C48 C49 C44 120.6(4) . . ?
C48 C49 H49 119.7 . . ?
C44 C49 H49 119.7 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C18 N1 C15 107.6(3) . . ?
C18 N1 B1 127.0(3) . . ?
C15 N1 B1 125.4(3) . . ?
C14 N2 C11 107.6(3) . . ?
C14 N2 B1 126.3(3) . . ?
C11 N2 B1 126.1(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
C7 C2 C3 C4 0.2(6) . . . . ?
C1 C2 C3 C4 178.9(4) . . . . ?
C2 C3 C4 C5 -1.6(6) . . . . ?
C2 C3 C4 C9 176.9(4) . . . . ?
C3 C4 C5 C6 1.3(6) . . . . ?
C9 C4 C5 C6 -177.1(4) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C4 C5 C6 C8 179.0(4) . . . . ?
C5 C6 C7 C2 -1.7(5) . . . . ?
C8 C6 C7 C2 179.6(4) . . . . ?
C5 C6 C7 C10 177.5(3) . . . . ?
C8 C6 C7 C10 -1.2(5) . . . . ?
C3 C2 C7 C6 1.4(5) . . . . ?
C1 C2 C7 C6 -177.3(4) . . . . ?
C3 C2 C7 C10 -177.8(3) . . . . ?
C1 C2 C7 C10 3.5(6) . . . . ?
C6 C7 C10 C15 -106.7(4) . . . . ?
C2 C7 C10 C15 72.5(5) . . . . ?
C6 C7 C10 C11 76.2(5) . . . . ?
C2 C7 C10 C11 -104.5(4) . . . . ?
C15 C10 C11 N2 0.4(6) . . . . ?
C7 C10 C11 N2 177.4(3) . . . . ?
C15 C10 C11 C12 177.3(4) . . . . ?
C7 C10 C11 C12 -5.7(7) . . . . ?
C10 C11 C12 C13 -176.0(4) . . . . ?
N2 C11 C12 C13 1.2(4) . . . . ?
C11 C12 C13 C14 -1.6(5) . . . . ?
C12 C13 C14 N2 1.5(5) . . . . ?
C11 C10 C15 N1 3.6(6) . . . . ?
C7 C10 C15 N1 -173.4(3) . . . . ?
C11 C10 C15 C16 -178.5(4) . . . . ?
C7 C10 C15 C16 4.5(7) . . . . ?
C10 C15 C16 C17 -177.0(4) . . . . ?
N1 C15 C16 C17 1.1(4) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C15 C16 C17 C19 176.9(4) . . . . ?
C16 C17 C18 N1 -1.0(5) . . . . ?
C19 C17 C18 N1 -178.0(4) . . . . ?
C16 C17 C19 C28 -84.3(5) . . . . ?
C18 C17 C19 C28 92.1(5) . . . . ?
C16 C17 C19 C20 92.2(5) . . . . ?
C18 C17 C19 C20 -91.5(5) . . . . ?
C28 C19 C20 C21 -178.9(4) . . . . ?
C17 C19 C20 C21 4.7(5) . . . . ?
C28 C19 C20 C25 -0.2(5) . . . . ?
C17 C19 C20 C25 -176.6(3) . . . . ?
C25 C20 C21 C22 0.9(6) . . . . ?
C19 C20 C21 C22 179.6(4) . . . . ?
C20 C21 C22 C23 -1.5(6) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C21 C22 C23 C36 178.4(4) . . . . ?
C22 C23 C24 C25 1.5(6) . . . . ?
C36 C23 C24 C25 -176.6(4) . . . . ?
C21 C20 C25 C24 0.8(5) . . . . ?
C19 C20 C25 C24 -177.9(3) . . . . ?
C21 C20 C25 C26 -179.4(3) . . . . ?
C19 C20 C25 C26 1.8(5) . . . . ?
C23 C24 C25 C20 -2.0(6) . . . . ?
C23 C24 C25 C26 178.2(4) . . . . ?
C20 C25 C26 C27 -2.2(5) . . . . ?
C24 C25 C26 C27 177.6(4) . . . . ?
C20 C25 C26 C42 177.0(3) . . . . ?
C24 C25 C26 C42 -3.2(5) . . . . ?
C25 C26 C27 C28 0.9(5) . . . . ?
C42 C26 C27 C28 -178.3(3) . . . . ?
C25 C26 C27 C44 176.0(3) . . . . ?
C42 C26 C27 C44 -3.2(5) . . . . ?
C20 C19 C28 C27 -1.1(5) . . . . ?
C17 C19 C28 C27 175.3(3) . . . . ?
C20 C19 C28 C29 -177.1(3) . . . . ?
C17 C19 C28 C29 -0.6(5) . . . . ?
C26 C27 C28 C19 0.8(6) . . . . ?
C44 C27 C28 C19 -174.4(3) . . . . ?
C26 C27 C28 C29 176.8(3) . . . . ?
C44 C27 C28 C29 1.6(5) . . . . ?
C19 C28 C29 C34 -68.1(5) . . . . ?
C27 C28 C29 C34 115.9(4) . . . . ?
C19 C28 C29 C30 110.2(4) . . . . ?
C27 C28 C29 C30 -65.8(5) . . . . ?
C34 C29 C30 C31 0.6(6) . . . . ?
C28 C29 C30 C31 -177.8(4) . . . . ?
C29 C30 C31 C32 0.3(6) . . . . ?
C30 C31 C32 C33 -1.8(6) . . . . ?
C30 C31 C32 C35 178.5(4) . . . . ?
C31 C32 C33 C34 2.4(6) . . . . ?
C35 C32 C33 C34 -177.9(4) . . . . ?
C32 C33 C34 C29 -1.5(6) . . . . ?
C30 C29 C34 C33 0.0(6) . . . . ?
C28 C29 C34 C33 178.4(4) . . . . ?
C42 C37 C38 C39 0.1(6) . . . . ?
C37 C38 C39 C40 0.2(6) . . . . ?
C37 C38 C39 C43 -179.9(4) . . . . ?
C38 C39 C40 C41 -0.2(6) . . . . ?
C43 C39 C40 C41 180.0(4) . . . . ?
C39 C40 C41 C42 -0.1(6) . . . . ?
C38 C37 C42 C41 -0.4(6) . . . . ?
C38 C37 C42 C26 176.1(3) . . . . ?
C40 C41 C42 C37 0.4(6) . . . . ?
C40 C41 C42 C26 -176.1(3) . . . . ?
C27 C26 C42 C37 -60.3(5) . . . . ?
C25 C26 C42 C37 120.5(4) . . . . ?
C27 C26 C42 C41 116.1(4) . . . . ?
C25 C26 C42 C41 -63.1(5) . . . . ?
C26 C27 C44 C49 120.8(4) . . . . ?
C28 C27 C44 C49 -64.1(5) . . . . ?
C26 C27 C44 C45 -61.8(5) . . . . ?
C28 C27 C44 C45 113.3(4) . . . . ?
C49 C44 C45 C46 1.4(6) . . . . ?
C27 C44 C45 C46 -176.1(3) . . . . ?
C44 C45 C46 C47 -0.6(6) . . . . ?
C45 C46 C47 C48 -0.9(6) . . . . ?
C45 C46 C47 C50 177.9(4) . . . . ?
C46 C47 C48 C49 1.5(6) . . . . ?
C50 C47 C48 C49 -177.2(4) . . . . ?
C47 C48 C49 C44 -0.7(6) . . . . ?
C45 C44 C49 C48 -0.8(6) . . . . ?
C27 C44 C49 C48 176.7(3) . . . . ?
C17 C18 N1 C15 1.7(4) . . . . ?
C17 C18 N1 B1 -177.6(4) . . . . ?
C10 C15 N1 C18 176.6(4) . . . . ?
C16 C15 N1 C18 -1.8(4) . . . . ?
C10 C15 N1 B1 -4.0(6) . . . . ?
C16 C15 N1 B1 177.6(4) . . . . ?
F1 B1 N1 C18 -60.1(5) . . . . ?
F2 B1 N1 C18 61.4(5) . . . . ?
N2 B1 N1 C18 179.8(4) . . . . ?
F1 B1 N1 C15 120.7(4) . . . . ?
F2 B1 N1 C15 -117.9(4) . . . . ?
N2 B1 N1 C15 0.5(5) . . . . ?
C13 C14 N2 C11 -0.7(5) . . . . ?
C13 C14 N2 B1 -179.1(4) . . . . ?
C10 C11 N2 C14 177.3(4) . . . . ?
C12 C11 N2 C14 -0.3(4) . . . . ?
C10 C11 N2 B1 -4.3(6) . . . . ?
C12 C11 N2 B1 178.1(4) . . . . ?
F1 B1 N2 C14 61.1(5) . . . . ?
F2 B1 N2 C14 -60.2(5) . . . . ?
N1 B1 N2 C14 -178.3(4) . . . . ?
F1 B1 N2 C11 -116.9(4) . . . . ?
F2 B1 N2 C11 121.7(4) . . . . ?
N1 B1 N2 C11 3.6(5) . . . . ?

_refine_diff_density_max         0.357
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_shenzhen_2c_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2046854'
loop_
_audit_author_name
_audit_author_address
'Sisi Wang'
;Nanjing University
China
;
_audit_update_record             
;
2020-11-27 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H43 B F2 N2 O4'
_chemical_formula_weight         784.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   10.4208(4)
_cell_length_b                   15.5643(6)
_cell_length_c                   15.8333(7)
_cell_angle_alpha                115.241(2)
_cell_angle_beta                 96.172(2)
_cell_angle_gamma                107.516(2)
_cell_volume                     2130.73(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      54.26

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.426
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28777
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.791
_diffrn_reflns_theta_max         54.370
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7886
_reflns_number_gt                6075
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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         7886
_refine_ls_number_parameters     539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1601
_refine_ls_wR_factor_gt          0.1447
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.61841(12) 0.68330(9) 0.96561(9) 0.0650(4) Uani 1 1 d . . . . .
B1 B 0.7026(2) 0.64053(15) 0.99298(14) 0.0415(4) Uani 1 1 d . . . . .
C1 C -0.1986(2) -0.31925(17) 0.28193(18) 0.0672(6) Uani 1 1 d . . . . .
H1A H -0.255180 -0.393203 0.250634 0.101 Uiso 1 1 calc R U . . .
H1B H -0.225127 -0.291020 0.241258 0.101 Uiso 1 1 calc R U . . .
H1C H -0.214648 -0.284589 0.345524 0.101 Uiso 1 1 calc R U . . .
O1 O 0.2633(2) 0.00154(13) 0.78793(14) 0.0837(5) Uani 1 1 d . . . . .
C2 C 0.04005(19) -0.20343(13) 0.34570(14) 0.0500(5) Uani 1 1 d . . . . .
O2 O -0.05474(15) -0.30321(10) 0.29405(12) 0.0688(4) Uani 1 1 d . . . . .
F2 F 0.65365(12) 0.60854(9) 1.05569(8) 0.0598(3) Uani 1 1 d . . . . .
C3 C 0.00634(18) -0.11812(14) 0.37208(13) 0.0472(4) Uani 1 1 d . . . . .
H3 H -0.087484 -0.125988 0.351502 0.057 Uiso 1 1 calc R U . . .
O3 O 0.29120(18) 0.07096(13) 0.11895(10) 0.0693(4) Uani 1 1 d . . . . .
N004 N 0.70593(13) 0.54915(10) 0.90202(10) 0.0357(3) Uani 1 1 d . . . . .
C4 C 0.24767(17) -0.00573(12) 0.46116(14) 0.0437(4) Uani 1 1 d . . . . .
O4 O 0.78582(16) 0.60063(11) 0.51886(11) 0.0593(4) Uani 1 1 d . . . . .
N007 N 0.85481(15) 0.72059(11) 1.03977(10) 0.0425(3) Uani 1 1 d . . . . .
C7 C 0.35365(17) 0.09797(12) 0.53643(13) 0.0405(4) Uani 1 1 d . . . . .
C6 C 0.1774(2) -0.19014(15) 0.37315(19) 0.0679(7) Uani 1 1 d . . . . .
H6 H 0.202069 -0.248474 0.352603 0.081 Uiso 1 1 calc R U . . .
C5 C 0.2796(2) -0.09284(14) 0.43024(17) 0.0628(6) Uani 1 1 d . . . . .
H5 H 0.373788 -0.085186 0.448830 0.075 Uiso 1 1 calc R U . . .
C9 C 0.51785(16) 0.27275(12) 0.58910(12) 0.0374(4) Uani 1 1 d . . . . .
C8 C 0.42183(16) 0.17314(12) 0.51375(12) 0.0388(4) Uani 1 1 d . . . . .
C00T C 0.11121(18) -0.02010(13) 0.42928(13) 0.0449(4) Uani 1 1 d . . . . .
H00T H 0.087488 0.038410 0.446667 0.054 Uiso 1 1 calc R U . . .
C10 C 0.54414(16) 0.29325(12) 0.68496(12) 0.0369(4) Uani 1 1 d . . . . .
C11 C 0.47715(17) 0.21582(12) 0.70897(13) 0.0393(4) Uani 1 1 d . . . . .
C13 C 0.30533(19) 0.04482(13) 0.66084(16) 0.0490(5) Uani 1 1 d . . . . .
H13 H 0.237510 -0.019901 0.611925 0.059 Uiso 1 1 calc R U . . .
C12 C 0.37905(17) 0.11850(12) 0.63487(13) 0.0405(4) Uani 1 1 d . . . . .
C14 C 0.3308(2) 0.06596(15) 0.75487(17) 0.0564(5) Uani 1 1 d . . . . .
C17 C 0.1549(5) -0.0933(3) 0.7172(3) 0.1409(17) Uani 1 1 d . . . . .
H17A H 0.113714 -0.132886 0.748609 0.211 Uiso 1 1 calc R U . . .
H17B H 0.193784 -0.132793 0.667859 0.211 Uiso 1 1 calc R U . . .
H17C H 0.082633 -0.079451 0.686349 0.211 Uiso 1 1 calc R U . . .
C16 C 0.5044(2) 0.23244(14) 0.80575(14) 0.0479(4) Uani 1 1 d . . . . .
H16 H 0.574025 0.295642 0.855673 0.057 Uiso 1 1 calc R U . . .
C15 C 0.4337(2) 0.16035(15) 0.82870(16) 0.0559(5) Uani 1 1 d . . . . .
H15 H 0.453263 0.173322 0.893979 0.067 Uiso 1 1 calc R U . . .
C19 C 0.31341(19) 0.19510(13) 0.37927(13) 0.0457(4) Uani 1 1 d . . . . .
H19 H 0.284411 0.243518 0.425016 0.055 Uiso 1 1 calc R U . . .
C18 C 0.39040(17) 0.15065(12) 0.41045(13) 0.0410(4) Uani 1 1 d . . . . .
C20 C 0.2776(2) 0.17053(14) 0.28265(14) 0.0498(4) Uani 1 1 d . . . . .
H20 H 0.223537 0.201317 0.262524 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3203(2) 0.10167(14) 0.21604(14) 0.0509(5) Uani 1 1 d . . . . .
C22 C 0.3995(2) 0.05684(16) 0.24601(15) 0.0591(5) Uani 1 1 d . . . . .
H22 H 0.430402 0.009784 0.200439 0.071 Uiso 1 1 calc R U . . .
C23 C 0.4328(2) 0.08123(15) 0.34253(14) 0.0537(5) Uani 1 1 d . . . . .
H23 H 0.485759 0.049803 0.362622 0.064 Uiso 1 1 calc R U . . .
C24 C 0.2022(3) 0.1085(2) 0.08223(19) 0.0882(9) Uani 1 1 d . . . . .
H24A H 0.188906 0.080157 0.012061 0.132 Uiso 1 1 calc R U . . .
H24B H 0.245194 0.183777 0.114143 0.132 Uiso 1 1 calc R U . . .
H24C H 0.111328 0.087162 0.095277 0.132 Uiso 1 1 calc R U . . .
C25 C 0.58697(17) 0.35550(12) 0.56544(12) 0.0386(4) Uani 1 1 d . . . . .
C26 C 0.55962(19) 0.44530(13) 0.60155(13) 0.0441(4) Uani 1 1 d . . . . .
H26 H 0.493608 0.451556 0.638456 0.053 Uiso 1 1 calc R U . . .
C27 C 0.6265(2) 0.52468(14) 0.58460(14) 0.0477(4) Uani 1 1 d . . . . .
H27 H 0.605859 0.584811 0.609293 0.057 Uiso 1 1 calc R U . . .
C28 C 0.72432(19) 0.51731(14) 0.53148(14) 0.0461(4) Uani 1 1 d . . . . .
C29 C 0.7526(2) 0.42903(15) 0.49496(14) 0.0477(4) Uani 1 1 d . . . . .
H29 H 0.819061 0.423072 0.458422 0.057 Uiso 1 1 calc R U . . .
C30 C 0.68300(19) 0.34887(14) 0.51204(14) 0.0451(4) Uani 1 1 d . . . . .
H30 H 0.702276 0.288164 0.486226 0.054 Uiso 1 1 calc R U . . .
C31 C 0.8876(3) 0.5984(2) 0.4676(2) 0.0723(6) Uani 1 1 d . . . . .
H31A H 0.924716 0.663579 0.466415 0.108 Uiso 1 1 calc R U . . .
H31B H 0.845385 0.541428 0.401011 0.108 Uiso 1 1 calc R U . . .
H31C H 0.963723 0.588742 0.499665 0.108 Uiso 1 1 calc R U . . .
C32 C 0.63946(16) 0.39701(12) 0.76488(12) 0.0366(4) Uani 1 1 d . . . . .
C33 C 0.77932(17) 0.45288(12) 0.77871(12) 0.0365(4) Uani 1 1 d . . . . .
H33 H 0.836384 0.431113 0.737929 0.044 Uiso 1 1 calc R U . . .
C34 C 0.82080(16) 0.54756(12) 0.86421(12) 0.0352(3) Uani 1 1 d . . . . .
C35 C 0.59943(16) 0.45935(12) 0.84272(12) 0.0374(4) Uani 1 1 d . . . . .
H35 H 0.508705 0.440312 0.852077 0.045 Uiso 1 1 calc R U . . .
C36 C 0.94975(16) 0.63069(12) 0.91166(12) 0.0369(4) Uani 1 1 d . . . . .
C37 C 0.96597(17) 0.71571(13) 0.99855(12) 0.0418(4) Uani 1 1 d . . . . .
C38 C 1.0839(2) 0.80703(15) 1.06034(15) 0.0590(5) Uani 1 1 d . . . . .
H38 H 1.174433 0.825215 1.050464 0.071 Uiso 1 1 calc R U . . .
C39 C 1.0428(2) 0.86475(17) 1.13775(16) 0.0709(7) Uani 1 1 d . . . . .
H39 H 1.100037 0.929987 1.191682 0.085 Uiso 1 1 calc R U . . .
C40 C 0.9021(2) 0.80991(15) 1.12232(15) 0.0598(6) Uani 1 1 d . . . . .
H40 H 0.847181 0.832747 1.164558 0.072 Uiso 1 1 calc R U . . .
C41 C 1.06945(16) 0.63073(12) 0.86795(12) 0.0366(4) Uani 1 1 d . . . . .
C42 C 1.08077(18) 0.66516(13) 0.80000(13) 0.0423(4) Uani 1 1 d . . . . .
C43 C 1.1969(2) 0.67105(15) 0.76368(14) 0.0495(4) Uani 1 1 d . . . . .
H43 H 1.204836 0.694142 0.717056 0.059 Uiso 1 1 calc R U . . .
C44 C 1.30167(18) 0.64414(14) 0.79364(13) 0.0462(4) Uani 1 1 d . . . . .
C45 C 1.28660(18) 0.60850(14) 0.85942(14) 0.0456(4) Uani 1 1 d . . . . .
H45 H 1.357077 0.588994 0.879799 0.055 Uiso 1 1 calc R U . . .
C46 C 1.17172(17) 0.60008(13) 0.89704(13) 0.0420(4) Uani 1 1 d . . . . .
C47 C 0.9707(2) 0.69809(18) 0.76771(17) 0.0606(5) Uani 1 1 d . . . . .
H47A H 0.981162 0.701741 0.708411 0.091 Uiso 1 1 calc R U . . .
H47B H 0.982184 0.765944 0.818979 0.091 Uiso 1 1 calc R U . . .
H47C H 0.877447 0.647913 0.754830 0.091 Uiso 1 1 calc R U . . .
C48 C 1.4300(2) 0.6557(2) 0.75680(18) 0.0659(6) Uani 1 1 d . . . . .
H48A H 1.497529 0.642016 0.792088 0.099 Uiso 1 1 calc R U . . .
H48B H 1.472326 0.725991 0.767032 0.099 Uiso 1 1 calc R U . . .
H48C H 1.403497 0.606656 0.687343 0.099 Uiso 1 1 calc R U . . .
C49 C 1.1579(2) 0.5574(2) 0.96616(18) 0.0655(6) Uani 1 1 d . . . . .
H49A H 1.241679 0.544388 0.980872 0.098 Uiso 1 1 calc R U . . .
H49B H 1.075391 0.492804 0.936428 0.098 Uiso 1 1 calc R U . . .
H49C H 1.147582 0.607127 1.026274 0.098 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.384(2) . ?
B1 F2 1.368(2) . ?
B1 N007 1.545(2) . ?
B1 N004 1.547(2) . ?
C1 O2 1.421(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O1 C14 1.370(2) . ?
O1 C17 1.422(4) . ?
C2 O2 1.370(2) . ?
C2 C6 1.376(3) . ?
C2 C3 1.379(3) . ?
C3 C00T 1.395(2) . ?
C3 H3 0.9500 . ?
O3 C21 1.367(2) . ?
O3 C24 1.428(3) . ?
N004 C35 1.338(2) . ?
N004 C34 1.397(2) . ?
C4 C00T 1.373(2) . ?
C4 C5 1.389(2) . ?
C4 C7 1.500(2) . ?
O4 C28 1.371(2) . ?
O4 C31 1.402(3) . ?
N007 C40 1.335(2) . ?
N007 C37 1.395(2) . ?
C7 C8 1.384(2) . ?
C7 C12 1.427(3) . ?
C6 C5 1.378(3) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C9 C10 1.388(2) . ?
C9 C8 1.435(2) . ?
C9 C25 1.493(2) . ?
C8 C18 1.494(3) . ?
C00T H00T 0.9500 . ?
C10 C11 1.423(2) . ?
C10 C32 1.489(2) . ?
C11 C12 1.418(2) . ?
C11 C16 1.421(3) . ?
C13 C14 1.356(3) . ?
C13 C12 1.419(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.411(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 C15 1.357(3) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C19 C18 1.381(2) . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C18 C23 1.385(3) . ?
C20 C21 1.372(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(3) . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.377(3) . ?
C25 C26 1.398(2) . ?
C26 C27 1.374(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(3) . ?
C29 C30 1.393(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.391(2) . ?
C32 C35 1.403(2) . ?
C33 C34 1.407(2) . ?
C33 H33 0.9500 . ?
C34 C36 1.397(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(2) . ?
C36 C41 1.490(2) . ?
C37 C38 1.412(2) . ?
C38 C39 1.378(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.393(2) . ?
C41 C46 1.401(2) . ?
C42 C43 1.390(3) . ?
C42 C47 1.514(3) . ?
C43 C44 1.387(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(3) . ?
C44 C48 1.508(3) . ?
C45 C46 1.389(2) . ?
C45 H45 0.9500 . ?
C46 C49 1.502(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
F2 B1 F1 110.01(16) . . ?
F2 B1 N007 111.17(15) . . ?
F1 B1 N007 109.34(16) . . ?
F2 B1 N004 110.44(15) . . ?
F1 B1 N004 109.77(15) . . ?
N007 B1 N004 106.04(14) . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C14 O1 C17 116.3(2) . . ?
O2 C2 C6 116.08(16) . . ?
O2 C2 C3 124.63(17) . . ?
C6 C2 C3 119.28(16) . . ?
C2 O2 C1 117.03(15) . . ?
C2 C3 C00T 119.44(16) . . ?
C2 C3 H3 120.3 . . ?
C00T C3 H3 120.3 . . ?
C21 O3 C24 117.70(18) . . ?
C35 N004 C34 107.24(13) . . ?
C35 N004 B1 126.98(14) . . ?
C34 N004 B1 125.71(13) . . ?
C00T C4 C5 117.34(16) . . ?
C00T C4 C7 121.14(14) . . ?
C5 C4 C7 121.05(15) . . ?
C28 O4 C31 118.38(16) . . ?
C40 N007 C37 107.51(15) . . ?
C40 N007 B1 126.84(16) . . ?
C37 N007 B1 125.47(14) . . ?
C8 C7 C12 120.31(15) . . ?
C8 C7 C4 122.50(17) . . ?
C12 C7 C4 117.15(16) . . ?
C2 C6 C5 120.49(17) . . ?
C2 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C5 C4 121.39(17) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C10 C9 C8 119.86(16) . . ?
C10 C9 C25 119.65(14) . . ?
C8 C9 C25 120.48(15) . . ?
C7 C8 C9 120.29(16) . . ?
C7 C8 C18 119.24(14) . . ?
C9 C8 C18 120.43(15) . . ?
C4 C00T C3 121.93(15) . . ?
C4 C00T H00T 119.0 . . ?
C3 C00T H00T 119.0 . . ?
C9 C10 C11 120.37(15) . . ?
C9 C10 C32 120.95(15) . . ?
C11 C10 C32 118.65(15) . . ?
C12 C11 C16 118.05(16) . . ?
C12 C11 C10 119.72(16) . . ?
C16 C11 C10 122.23(15) . . ?
C14 C13 C12 120.61(18) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C11 C12 C13 119.05(17) . . ?
C11 C12 C7 119.39(16) . . ?
C13 C12 C7 121.54(16) . . ?
C13 C14 O1 125.3(2) . . ?
C13 C14 C15 120.91(19) . . ?
O1 C14 C15 113.8(2) . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 C11 121.71(18) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
C16 C15 C14 119.5(2) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C18 C19 C20 121.34(17) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C18 C23 118.20(17) . . ?
C19 C18 C8 120.99(15) . . ?
C23 C18 C8 120.75(15) . . ?
C21 C20 C19 119.92(17) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
O3 C21 C20 125.40(18) . . ?
O3 C21 C22 114.84(17) . . ?
C20 C21 C22 119.76(18) . . ?
C23 C22 C21 119.58(18) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C18 121.19(18) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 117.90(17) . . ?
C30 C25 C9 122.10(15) . . ?
C26 C25 C9 119.94(16) . . ?
C27 C26 C25 121.19(17) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 120.24(16) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
O4 C28 C29 124.68(18) . . ?
O4 C28 C27 115.88(16) . . ?
C29 C28 C27 119.44(18) . . ?
C28 C29 C30 119.64(18) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C25 C30 C29 121.59(16) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C35 106.12(14) . . ?
C33 C32 C10 129.56(15) . . ?
C35 C32 C10 124.31(14) . . ?
C32 C33 C34 107.43(15) . . ?
C32 C33 H33 126.3 . . ?
C34 C33 H33 126.3 . . ?
C36 C34 N004 120.78(14) . . ?
C36 C34 C33 131.04(16) . . ?
N004 C34 C33 108.17(14) . . ?
N004 C35 C32 111.03(14) . . ?
N004 C35 H35 124.5 . . ?
C32 C35 H35 124.5 . . ?
C37 C36 C34 120.17(16) . . ?
C37 C36 C41 119.44(14) . . ?
C34 C36 C41 120.35(14) . . ?
C36 C37 N007 121.24(15) . . ?
C36 C37 C38 130.96(17) . . ?
N007 C37 C38 107.79(15) . . ?
C39 C38 C37 106.89(18) . . ?
C39 C38 H38 126.6 . . ?
C37 C38 H38 126.6 . . ?
C38 C39 C40 107.35(18) . . ?
C38 C39 H39 126.3 . . ?
C40 C39 H39 126.3 . . ?
N007 C40 C39 110.45(18) . . ?
N007 C40 H40 124.8 . . ?
C39 C40 H40 124.8 . . ?
C42 C41 C46 120.38(16) . . ?
C42 C41 C36 118.89(14) . . ?
C46 C41 C36 120.70(16) . . ?
C43 C42 C41 118.81(16) . . ?
C43 C42 C47 120.29(17) . . ?
C41 C42 C47 120.88(16) . . ?
C44 C43 C42 121.82(18) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C45 C44 C43 118.18(17) . . ?
C45 C44 C48 120.84(18) . . ?
C43 C44 C48 120.97(19) . . ?
C44 C45 C46 122.19(16) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C45 C46 C41 118.56(17) . . ?
C45 C46 C49 120.09(16) . . ?
C41 C46 C49 121.34(16) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

_refine_diff_density_max         0.200
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.036



####################################################################### 
# 
# 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_20191031zh_shenzhen_wss817_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2046853'
loop_
_audit_author_name
_audit_author_address
'Sisi Wang'
;Nanjing University
China
;
_audit_update_record             
;
2020-11-27 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-11-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C68 H71 B F2 N2)'
_chemical_formula_sum            'C136 H142 B2 F4 N4'
_chemical_formula_weight         1930.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.7803(6)
_cell_length_b                   16.9989(6)
_cell_length_c                   21.4911(8)
_cell_angle_alpha                90.149(2)
_cell_angle_beta                 91.366(2)
_cell_angle_gamma                90.205(2)
_cell_volume                     5763.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    189.99
_cell_measurement_theta_max      52.82
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.5582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1531 before and 0.0889 after correction. The Ratio of minimum to maximum transmission is 0.7438. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62166
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        51.248
_diffrn_reflns_theta_max         51.248
_diffrn_reflns_theta_min         2.261
_diffrn_ambient_temperature      189.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  "'Bruker d8 venture"
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13040
_reflns_number_total             18381
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1506
_refine_ls_number_reflns         18381
_refine_ls_number_restraints     444
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.041
_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)+(0.1325P)²+1.6180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2243
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8690(11)
 0.1310(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C10-C02V
 1.5 with sigma of 0.02
 C8-C10
 1.5 with sigma of 0.02
 C7-C10
 1.5 with sigma of 0.02
 C18-C035
 1.5 with sigma of 0.02
 C18-C03T
 1.5 with sigma of 0.02
 C19-C18
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C4 \\sim C6 \\sim C5 \\sim C3 \\sim C1 \\sim C2 \\sim C03H: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C03O \\sim C03W \\sim C03Y \\sim C03Z \\sim C8 \\sim C7 \\sim C10 \\sim C14:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C11 \\sim C02W \\sim C12 \\sim C13 \\sim C9 \\sim C02M \\sim C02P \\sim C022
\\sim C00I \\sim C00R: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
C014 \\sim C01O \\sim C02F \\sim C02G \\sim C02S \\sim C037 \\sim C15 \\sim C16
\\sim C17 \\sim C20: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
C03K \\sim C03T \\sim C03V \\sim C03X \\sim C18 \\sim C21 \\sim C19 \\sim C24:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
5. Others
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=
 Sof(H6A)=Sof(H6B)=Sof(H6C)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=
 Sof(C10)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=1-FVAR(2)
 Sof(C03O)=Sof(C03W)=Sof(H10)=Sof(HR)=Sof(HS)=Sof(C03Y)=Sof(H11)=Sof(HV)=
 Sof(HW)=Sof(C03Z)=Sof(H12)=Sof(HX)=Sof(HY)=FVAR(2)
 Sof(C9)=Sof(H9A)=Sof(C11)=Sof(H11A)=Sof(C12)=Sof(H12A)=Sof(C13)=Sof(H13)=1-
 FVAR(3)
 Sof(C022)=Sof(H022)=Sof(C02M)=Sof(H02T)=Sof(C02P)=Sof(H02Z)=Sof(C02W)=Sof(H1)=
 FVAR(3)
 Sof(C16)=Sof(H16)=Sof(C15)=Sof(H15)=Sof(C20)=Sof(H20)=Sof(C17)=Sof(H17)=1-
 FVAR(4)
 Sof(C02F)=Sof(H02F)=Sof(C02G)=Sof(H02G)=Sof(C02S)=Sof(H02S)=Sof(C037)=
 Sof(H037)=FVAR(4)
 Sof(C18)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=1-FVAR(5)
 Sof(C03K)=Sof(C03T)=Sof(H03S)=Sof(H03T)=Sof(H03U)=Sof(C03V)=Sof(H03V)=
 Sof(H03W)=Sof(H03X)=Sof(C03X)=Sof(H03Y)=Sof(HT)=Sof(HU)=FVAR(5)
6.a Riding coordinates:
 C7(H7A,H7B,H7C)
6.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00H(H00H), C00M(H00M), C00X(H00X), C00Z(H00Z),
 C016(H016), C019(H019), C01D(H01D), C01F(H01H), C01G(H01I), C01I(H01J),
 C01L(H01L), C01P(H01P), C01W(H01W), C01Z(H01Z), C020(H020), C021(H021),
 C022(H022), C023(H023), C025(H025), C026(H026), C027(H027), C028(H028),
 C029(H029), C02A(H02A), C02B(H02B), C02C(H02C), C02E(H02E), C02F(H02F),
 C02G(H02G), C02H(H02P), C02I(H02Q), C02J(H02J), C02K(H02R), C02L(H02L),
 C02M(H02T), C02N(H02N), C02P(H02Z), C02Q(H02), C02S(H02S), C02W(H1),
 C02X(H02X), C02Y(H02Y), C030(H030), C031(H031), C032(H032), C033(H033),
 C034(H034), C037(H037), C039(H039), C03B(H03Z), C9(H9A), C11(H11A), C12(H12A),
 C13(H13), C16(H16), C15(H15), C20(H20), C17(H17)
6.c Fitted hexagon refined as free rotating group:
 C9(C11,C00R,C12,C13,C00I), C16(C15,C014,C20,C17,C01O)
6.d Idealised Me refined as rotating group:
 C01S(H01A,H01B,H01C), C01X(H01E,H01F,H01G), C01Y(H01K,H01M,H01N), C024(H02K,
 H02M,H02O), C02O(H02U,H02V,H02W), C02R(H02D,H02H,H02I), C036(H03A,H03B,H03C),
 C03D(H03D,H03E,H03F), C03E(H03,H,HA), C03F(H2,HB,HC), C03G(H3,HD,HE),
 C03I(H03G,H03H,H03I), C03J(H03J,H03K,H03L), C03L(H4,HF,HG), C03M(H03M,H03N,
 H03O), C03N(H5,HH,HI), C03P(H6,HJ,HK), C03Q(H03P,H03Q,H03R), C03R(H7,HL,HM),
 C03S(H8,HN,HO), C03T(H03S,H03T,H03U), C03U(H9,HP,HQ), C03V(H03V,H03W,H03X),
 C03W(H10,HR,HS), C03X(H03Y,HT,HU), C03Y(H11,HV,HW), C03Z(H12,HX,HY), C1(H1A,
 H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C),
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C),
 C19(H19A,H19B,H19C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F3 F 0.04880(13) 0.47666(13) 0.64462(12) 0.0585(6) Uani 1 1 d . . . . .
F2 F 0.10540(15) 0.43975(12) 0.55320(11) 0.0573(6) Uani 1 1 d . . . . .
F1 F 0.53645(14) 0.02416(14) 0.63166(15) 0.0716(8) Uani 1 1 d . . . . .
F F 0.60276(17) 0.06025(13) 0.54473(13) 0.0689(7) Uani 1 1 d . . . . .
N005 N 0.68719(17) 0.03566(15) 0.63648(13) 0.0347(6) Uani 1 1 d . . . . .
N006 N 0.19954(17) 0.46728(15) 0.64046(13) 0.0345(6) Uani 1 1 d . . . . .
N007 N 0.12446(17) 0.57417(16) 0.58655(13) 0.0351(6) Uani 1 1 d . . . . .
N008 N 0.61825(18) -0.07317(16) 0.57942(14) 0.0375(7) Uani 1 1 d . . . . .
C009 C 0.2561(2) 0.52074(18) 0.67028(16) 0.0326(7) Uani 1 1 d . . . . .
C00A C 0.7457(2) -0.01540(18) 0.66667(16) 0.0324(7) Uani 1 1 d . . . . .
C00B C 0.6823(2) -0.12076(19) 0.60404(16) 0.0355(8) Uani 1 1 d . . . . .
C00C C 0.8087(2) -0.15334(19) 0.66712(16) 0.0344(7) Uani 1 1 d . . . . .
C00D C 0.9784(2) 0.0537(2) 0.87724(17) 0.0413(8) Uani 1 1 d . . . . .
H00D H 0.924474 0.042069 0.893679 0.050 Uiso 1 1 calc R U . . .
C00E C 0.2236(2) 0.39455(19) 0.65146(17) 0.0371(8) Uani 1 1 d . . . . .
H00E H 0.196300 0.348986 0.634777 0.044 Uiso 1 1 calc R U . . .
C00F C 0.7442(2) -0.09352(19) 0.64814(16) 0.0335(7) Uani 1 1 d . . . . .
C00G C 0.7884(2) -0.2126(2) 0.70910(17) 0.0389(8) Uani 1 1 d . . . . .
C00H C 0.0744(2) 0.6152(2) 0.54639(16) 0.0368(8) Uani 1 1 d . . . . .
H00H H 0.026628 0.594551 0.524058 0.044 Uiso 1 1 calc R U . . .
C00J C 0.3163(2) 0.47303(19) 0.70662(16) 0.0326(7) Uani 1 1 d . . . . .
C00K C 0.3929(2) 0.6638(2) 0.63959(16) 0.0372(8) Uani 1 1 d . . . . .
C00L C 0.8908(2) -0.0537(2) 0.77843(16) 0.0362(8) Uani 1 1 d . . . . .
C00M C 0.1753(2) 0.69767(19) 0.58250(16) 0.0360(8) Uani 1 1 d . . . . .
H00M H 0.209475 0.743063 0.589645 0.043 Uiso 1 1 calc R U . . .
C00N C 0.2944(2) 0.7203(2) 0.71227(17) 0.0391(8) Uani 1 1 d . . . . .
C00O C 0.2520(2) 0.59879(19) 0.65253(16) 0.0323(7) Uani 1 1 d . . . . .
C00P C 0.1873(2) 0.62373(19) 0.60977(17) 0.0355(8) Uani 1 1 d . . . . .
C00Q C 0.8664(2) 0.0231(2) 0.74961(16) 0.0346(8) Uani 1 1 d . . . . .
C00S C 0.4005(2) 0.56618(19) 0.78059(16) 0.0370(8) Uani 1 1 d . . . . .
C00T C 0.3158(2) 0.66063(19) 0.67033(16) 0.0344(7) Uani 1 1 d . . . . .
C00U C 0.1039(2) 0.69266(19) 0.54280(16) 0.0348(8) Uani 1 1 d . . . . .
C00V C 0.8019(2) 0.0350(2) 0.70476(16) 0.0343(8) Uani 1 1 d . . . . .
C00W C 0.2957(2) 0.39383(19) 0.69162(16) 0.0344(8) Uani 1 1 d . . . . .
C00X C 0.6721(2) -0.1951(2) 0.57584(17) 0.0373(8) Uani 1 1 d . . . . .
H00X H 0.707093 -0.239574 0.583341 0.045 Uiso 1 1 calc R U . . .
C00Y C 0.7786(2) 0.11352(19) 0.68970(16) 0.0343(8) Uani 1 1 d . . . . .
C00Z C 0.5709(2) -0.1160(2) 0.53876(17) 0.0393(8) Uani 1 1 d . . . . .
H00Z H 0.523059 -0.096731 0.515903 0.047 Uiso 1 1 calc R U . . .
C010 C 0.6020(2) -0.1925(2) 0.53493(17) 0.0382(8) Uani 1 1 d . . . . .
C011 C 0.5667(2) -0.25502(19) 0.49464(17) 0.0388(8) Uani 1 1 d . . . . .
C012 C 0.4279(2) 0.7860(2) 0.69302(18) 0.0433(9) Uani 1 1 d . . . . .
C013 C 0.5028(2) 0.4377(2) 0.81606(16) 0.0375(8) Uani 1 1 d . . . . .
C015 C 0.9236(2) -0.2753(2) 0.69111(18) 0.0408(8) Uani 1 1 d . . . . .
C016 C 0.7070(2) 0.10927(19) 0.64939(16) 0.0359(8) Uani 1 1 d . . . . .
H016 H 0.676970 0.153601 0.633654 0.043 Uiso 1 1 calc R U . . .
C017 C 0.8861(2) -0.1554(2) 0.63635(17) 0.0385(8) Uani 1 1 d . . . . .
C018 C 0.3833(2) 0.48913(19) 0.74948(16) 0.0346(8) Uani 1 1 d . . . . .
C019 C 0.3513(2) 0.7811(2) 0.72280(19) 0.0436(9) Uani 1 1 d . . . . .
H019 H 0.337272 0.821178 0.751660 0.052 Uiso 1 1 calc R U . . .
C01A C 0.8865(2) 0.1687(2) 0.75576(16) 0.0358(8) Uani 1 1 d . . . . .
C01B C 0.4311(2) 0.42406(19) 0.77078(16) 0.0343(8) Uani 1 1 d . . . . .
C01C C 0.0686(2) 0.75439(19) 0.50218(17) 0.0376(8) Uani 1 1 d . . . . .
C01D C 0.4472(2) 0.7268(2) 0.65124(18) 0.0429(9) Uani 1 1 d . . . . .
H01D H 0.499220 0.729464 0.629957 0.052 Uiso 1 1 calc R U . . .
C01E C 0.3431(2) 0.32911(19) 0.71367(16) 0.0349(8) Uani 1 1 d . . . . .
C01F C 0.8399(2) -0.0861(2) 0.82345(18) 0.0432(9) Uani 1 1 d . . . . .
H01H H 0.784176 -0.066401 0.828577 0.052 Uiso 1 1 calc R U . . .
C01G C 0.9418(2) -0.2164(2) 0.64904(17) 0.0412(8) Uani 1 1 d . . . . .
H01I H 0.994146 -0.217900 0.628175 0.049 Uiso 1 1 calc R U . . .
C01H C 0.9837(2) 0.0810(2) 0.81733(16) 0.0364(8) Uani 1 1 d . . . . .
C01I C 0.9698(2) -0.0872(2) 0.77068(17) 0.0413(8) Uani 1 1 d . . . . .
H01J H 1.004880 -0.068028 0.738749 0.050 Uiso 1 1 calc R U . . .
C01J C 0.9090(2) 0.0909(2) 0.77402(16) 0.0360(8) Uani 1 1 d . . . . .
C01K C 0.8201(2) 0.18079(19) 0.71306(16) 0.0337(7) Uani 1 1 d . . . . .
C01L C 0.8469(2) -0.2720(2) 0.72060(18) 0.0425(9) Uani 1 1 d . . . . .
H01L H 0.833725 -0.311831 0.749798 0.051 Uiso 1 1 calc R U . . .
C01M C 0.4122(2) 0.34570(19) 0.75266(16) 0.0354(8) Uani 1 1 d . . . . .
C01N C 0.4623(2) 0.27950(19) 0.78059(17) 0.0363(8) Uani 1 1 d . . . . .
C01P C 0.9820(3) 0.3191(2) 0.86732(18) 0.0471(9) Uani 1 1 d . . . . .
H01P H 0.980048 0.330898 0.910489 0.057 Uiso 1 1 calc R U . . .
C01Q C 0.5526(2) 0.1514(2) 0.83276(17) 0.0404(8) Uani 1 1 d . . . . .
C01R C 0.9359(2) 0.23700(19) 0.78146(16) 0.0373(8) Uani 1 1 d . . . . .
C01S C 0.2117(2) 0.7190(2) 0.7455(2) 0.0518(10) Uani 1 1 d . . . . .
H01A H 0.168938 0.748043 0.721125 0.078 Uiso 1 1 calc R U . . .
H01B H 0.219272 0.743642 0.786548 0.078 Uiso 1 1 calc R U . . .
H01C H 0.192901 0.664410 0.750546 0.078 Uiso 1 1 calc R U . . .
C01T C 1.0312(2) 0.3660(2) 0.82939(18) 0.0443(9) Uani 1 1 d . . . . .
C01U C 0.9503(3) -0.1773(2) 0.85526(19) 0.0496(10) Uani 1 1 d . . . . .
C01V C 0.7564(3) 0.4932(2) 0.60998(19) 0.0462(9) Uani 1 1 d . . . . .
C01W C 0.9358(2) 0.2555(2) 0.84412(17) 0.0439(9) Uani 1 1 d . . . . .
H01W H 0.903601 0.224328 0.871621 0.053 Uiso 1 1 calc R U . . .
C01X C 0.4186(3) 0.6003(2) 0.5943(2) 0.0513(10) Uani 1 1 d . . . . .
H01E H 0.433336 0.552374 0.617239 0.077 Uiso 1 1 calc R U . . .
H01F H 0.467800 0.618290 0.571114 0.077 Uiso 1 1 calc R U . . .
H01G H 0.371356 0.589276 0.565108 0.077 Uiso 1 1 calc R U . . .
C01Y C 0.7051(2) -0.2133(2) 0.7426(2) 0.0537(10) Uani 1 1 d . . . . .
H01K H 0.688770 -0.159174 0.752429 0.081 Uiso 1 1 calc R U . . .
H01M H 0.711546 -0.243406 0.781263 0.081 Uiso 1 1 calc R U . . .
H01N H 0.661209 -0.237700 0.715911 0.081 Uiso 1 1 calc R U . . .
C01Z C 1.0509(2) 0.0430(2) 0.91410(18) 0.0487(9) Uani 1 1 d . . . . .
H01Z H 1.045360 0.024084 0.955377 0.058 Uiso 1 1 calc R U . . .
C020 C 0.8692(3) -0.1468(2) 0.86109(19) 0.0516(10) Uani 1 1 d . . . . .
H020 H 0.833050 -0.168041 0.891571 0.062 Uiso 1 1 calc R U . . .
C021 C 0.4770(2) 0.6065(2) 0.7749(2) 0.0473(9) Uani 1 1 d . . . . .
H021 H 0.514651 0.591061 0.743302 0.057 Uiso 1 1 calc R U . . .
C022 C 0.7774(2) 0.3237(2) 0.72629(18) 0.0411(9) Uani 0.972(4) 1 d . U P A 2
H022 H 0.774586 0.316616 0.770031 0.049 Uiso 0.972(4) 1 calc R U P A 2
C023 C 0.4903(3) 0.4444(3) 0.87914(18) 0.0529(10) Uani 1 1 d . . . . .
H023 H 0.434739 0.438985 0.894662 0.063 Uiso 1 1 calc R U . . .
C024 C 0.9858(3) -0.3397(2) 0.7051(2) 0.0555(11) Uani 1 1 d . . . . .
H02K H 1.016709 -0.352450 0.667374 0.083 Uiso 1 1 calc R U . . .
H02M H 0.955304 -0.386483 0.719121 0.083 Uiso 1 1 calc R U . . .
H02O H 1.025871 -0.322257 0.737815 0.083 Uiso 1 1 calc R U . . .
C025 C 0.3453(3) 0.5931(2) 0.82505(18) 0.0489(10) Uani 1 1 d . . . . .
H025 H 0.291349 0.568856 0.828988 0.059 Uiso 1 1 calc R U . . .
C026 C 0.9826(2) 0.2851(2) 0.74265(18) 0.0435(9) Uani 1 1 d . . . . .
H026 H 0.982772 0.274368 0.699247 0.052 Uiso 1 1 calc R U . . .
C027 C 0.9987(3) -0.1475(2) 0.80787(18) 0.0467(9) Uani 1 1 d . . . . .
H027 H 1.053088 -0.169116 0.800907 0.056 Uiso 1 1 calc R U . . .
C028 C 0.5573(3) 0.4590(3) 0.92004(19) 0.0602(12) Uani 1 1 d . . . . .
H028 H 0.546451 0.463599 0.963187 0.072 Uiso 1 1 calc R U . . .
C029 C 0.6145(3) -0.3207(2) 0.47911(19) 0.0471(9) Uani 1 1 d . . . . .
H029 H 0.670906 -0.325033 0.495052 0.056 Uiso 1 1 calc R U . . .
C02A C 0.4297(2) 0.2356(2) 0.8276(2) 0.0503(10) Uani 1 1 d . . . . .
H02A H 0.375223 0.248228 0.842644 0.060 Uiso 1 1 calc R U . . .
C02B C -0.0013(3) 0.7412(2) 0.4639(2) 0.0529(10) Uani 1 1 d . . . . .
H02B H -0.029662 0.691907 0.465436 0.063 Uiso 1 1 calc R U . . .
C02C C 0.4995(3) 0.6678(2) 0.8137(2) 0.0574(11) Uani 1 1 d . . . . .
H02C H 0.552404 0.693519 0.808398 0.069 Uiso 1 1 calc R U . . .
C02D C 0.6015(3) 0.0806(2) 0.85809(19) 0.0484(9) Uani 1 1 d . . . . .
C02E C 0.1078(3) 0.8281(2) 0.49940(19) 0.0481(9) Uani 1 1 d . . . . .
H02E H 0.155648 0.839162 0.525698 0.058 Uiso 1 1 calc R U . . .
C02F C 0.2200(2) 0.1421(2) 0.67912(18) 0.0420(9) Uani 0.975(4) 1 d . U P B 1
H02F H 0.165035 0.121337 0.685884 0.050 Uiso 0.975(4) 1 calc R U P B 1
C02G C 0.3778(2) 0.2029(2) 0.66077(18) 0.0420(9) Uani 0.975(4) 1 d . U P B 1
H02G H 0.432896 0.223719 0.654370 0.050 Uiso 0.975(4) 1 calc R U P B 1
C02H C 0.4847(2) -0.2507(2) 0.46966(19) 0.0478(9) Uani 1 1 d . . . . .
H02P H 0.450167 -0.206908 0.479566 0.057 Uiso 1 1 calc R U . . .
C02I C 0.5012(3) -0.3736(2) 0.4160(2) 0.0561(11) Uani 1 1 d . . . . .
H02Q H 0.479339 -0.413479 0.389007 0.067 Uiso 1 1 calc R U . . .
C02J C 0.0090(3) 0.8705(3) 0.4204(2) 0.0627(12) Uani 1 1 d . . . . .
H02J H -0.010970 0.909489 0.392153 0.075 Uiso 1 1 calc R U . . .
C02K C 1.0634(2) 0.0989(2) 0.79576(18) 0.0495(10) Uani 1 1 d . . . . .
H02R H 1.068382 0.118758 0.754716 0.059 Uiso 1 1 calc R U . . .
C02L C 0.3686(3) 0.6556(3) 0.8640(2) 0.0632(13) Uani 1 1 d . . . . .
H02L H 0.329916 0.673507 0.894048 0.076 Uiso 1 1 calc R U . . .
C02M C 0.7823(3) 0.3461(2) 0.59975(18) 0.0444(9) Uani 0.972(4) 1 d . U P A 2
H02T H 0.783013 0.353093 0.555923 0.053 Uiso 0.972(4) 1 calc R U P A 2
C02N C 0.0780(3) 0.8851(2) 0.4590(2) 0.0581(11) Uani 1 1 d . . . . .
H02N H 0.105346 0.934907 0.457808 0.070 Uiso 1 1 calc R U . . .
C02O C 0.9096(3) -0.0928(2) 0.5908(2) 0.0540(10) Uani 1 1 d . . . . .
H02U H 0.860861 -0.081505 0.563214 0.081 Uiso 1 1 calc R U . . .
H02V H 0.957046 -0.111061 0.565972 0.081 Uiso 1 1 calc R U . . .
H02W H 0.926426 -0.044845 0.613406 0.081 Uiso 1 1 calc R U . . .
C02P C 0.7622(2) 0.3968(2) 0.70040(18) 0.0428(9) Uani 0.972(4) 1 d . U P A 2
H02Z H 0.748880 0.439657 0.726860 0.051 Uiso 0.972(4) 1 calc R U P A 2
C02Q C 0.4525(3) -0.3090(2) 0.4307(2) 0.0545(10) Uani 1 1 d . . . . .
H02 H 0.396506 -0.304553 0.413777 0.065 Uiso 1 1 calc R U . . .
C02R C 0.4883(3) 0.8527(2) 0.7066(2) 0.0585(11) Uani 1 1 d . . . . .
H02D H 0.456323 0.901498 0.711839 0.088 Uiso 1 1 calc R U . . .
H02H H 0.527092 0.858559 0.672001 0.088 Uiso 1 1 calc R U . . .
H02I H 0.520911 0.841533 0.744958 0.088 Uiso 1 1 calc R U . . .
C02S C 0.2402(2) 0.2164(2) 0.70101(18) 0.0410(9) Uani 0.975(4) 1 d . U P B 1
H02S H 0.199281 0.246423 0.722339 0.049 Uiso 0.975(4) 1 calc R U P B 1
B02T B 0.1149(3) 0.4882(2) 0.6046(2) 0.0402(9) Uani 1 1 d . . . . .
C02U C 0.2531(3) 0.0157(2) 0.6199(2) 0.0495(10) Uani 1 1 d . . . . .
C02V C 1.1310(2) 0.0591(3) 0.89228(19) 0.0531(10) Uani 1 1 d D . . . .
C02W C 0.7978(2) 0.2724(2) 0.62518(17) 0.0419(9) Uani 0.972(4) 1 d . U P A 2
H1 H 0.809418 0.229241 0.598543 0.050 Uiso 0.972(4) 1 calc R U P A 2
C02X C 0.4740(3) 0.1732(2) 0.8539(2) 0.0528(10) Uani 1 1 d . . . . .
H02X H 0.449794 0.144732 0.887074 0.063 Uiso 1 1 calc R U . . .
C02Y C 0.5865(3) 0.1973(2) 0.7860(2) 0.0536(10) Uani 1 1 d . . . . .
H02Y H 0.641433 0.185516 0.771484 0.064 Uiso 1 1 calc R U . . .
C02Z C 1.0880(3) 0.4330(2) 0.8544(2) 0.0585(11) Uani 1 1 d . . . . .
C030 C 1.0288(2) 0.3482(2) 0.76615(18) 0.0469(9) Uani 1 1 d . . . . .
H030 H 1.059582 0.380269 0.738406 0.056 Uiso 1 1 calc R U . . .
C031 C 0.5820(3) -0.3794(2) 0.4413(2) 0.0536(10) Uani 1 1 d . . . . .
H031 H 0.615474 -0.424197 0.432535 0.064 Uiso 1 1 calc R U . . .
C032 C 0.5853(2) 0.4454(3) 0.79656(19) 0.0590(12) Uani 1 1 d . . . . .
H032 H 0.596416 0.440893 0.753448 0.071 Uiso 1 1 calc R U . . .
C033 C 0.5425(3) 0.2596(2) 0.7603(2) 0.0520(10) Uani 1 1 d . . . . .
H033 H 0.567325 0.289461 0.728111 0.062 Uiso 1 1 calc R U . . .
C034 C -0.0308(3) 0.7985(3) 0.4234(2) 0.0653(12) Uani 1 1 d . . . . .
H034 H -0.079065 0.787969 0.397315 0.078 Uiso 1 1 calc R U . . .
C035 C 0.4476(4) 0.6926(2) 0.8598(2) 0.0650(13) Uani 1 1 d D . . . .
C036 C 0.5635(3) 0.0480(3) 0.9172(2) 0.0713(14) Uani 1 1 d . . . . .
H03A H 0.564446 0.088867 0.949533 0.107 Uiso 1 1 calc R U . . .
H03B H 0.596661 0.002733 0.931688 0.107 Uiso 1 1 calc R U . . .
H03C H 0.504777 0.031536 0.908564 0.107 Uiso 1 1 calc R U . . .
C037 C 0.3573(2) 0.1290(2) 0.63872(19) 0.0449(9) Uani 0.975(4) 1 d . U P B 1
H037 H 0.398271 0.099300 0.617124 0.054 Uiso 0.975(4) 1 calc R U P B 1
C038 C 0.6399(3) 0.4671(3) 0.90033(19) 0.0527(10) Uani 1 1 d . . . . .
C039 C 0.6518(3) 0.4595(3) 0.8377(2) 0.0649(13) Uani 1 1 d . . . . .
H039 H 0.707446 0.464126 0.822184 0.078 Uiso 1 1 calc R U . . .
C03A C 0.9837(3) -0.2386(3) 0.9018(2) 0.0661(13) Uani 1 1 d . . . . .
C03B C 1.1351(3) 0.0890(3) 0.8319(2) 0.0595(11) Uani 1 1 d . . . . .
H03Z H 1.188676 0.102618 0.815589 0.071 Uiso 1 1 calc R U . . .
B03C B 0.6066(3) 0.0128(2) 0.5968(2) 0.0441(10) Uani 1 1 d . . . . .
C03D C 0.6941(3) 0.1032(3) 0.8711(3) 0.0727(14) Uani 1 1 d . . . . .
H03D H 0.719459 0.121784 0.832644 0.109 Uiso 1 1 calc R U . . .
H03E H 0.725194 0.057216 0.886625 0.109 Uiso 1 1 calc R U . . .
H03F H 0.696897 0.145184 0.902482 0.109 Uiso 1 1 calc R U . . .
C03E C 1.0650(4) 0.4568(3) 0.9205(2) 0.0800(16) Uani 1 1 d . . . . .
H03 H 1.075965 0.412683 0.948788 0.120 Uiso 1 1 calc R U . . .
H H 1.004844 0.470730 0.921319 0.120 Uiso 1 1 calc R U . . .
HA H 1.099486 0.502160 0.933670 0.120 Uiso 1 1 calc R U . . .
C03F C 0.7206(3) 0.4899(3) 0.5426(2) 0.0672(13) Uani 1 1 d . . . . .
H2 H 0.666048 0.462096 0.541877 0.101 Uiso 1 1 calc R U . . .
HB H 0.760412 0.462028 0.516202 0.101 Uiso 1 1 calc R U . . .
HC H 0.712429 0.543538 0.526980 0.101 Uiso 1 1 calc R U . . .
C03G C 1.1797(3) 0.4049(4) 0.8547(3) 0.0884(17) Uani 1 1 d . . . . .
H3 H 1.217163 0.447518 0.869328 0.133 Uiso 1 1 calc R U . . .
HD H 1.194908 0.389610 0.812378 0.133 Uiso 1 1 calc R U . . .
HE H 1.185956 0.359557 0.882430 0.133 Uiso 1 1 calc R U . . .
C03H C 0.7141(3) 0.4845(4) 0.9455(2) 0.0827(16) Uani 1 1 d . U . . .
C03I C 0.2229(4) 0.0290(3) 0.5514(2) 0.0849(16) Uani 1 1 d . . . . .
H03G H 0.209768 -0.021817 0.531794 0.127 Uiso 1 1 calc R U . . .
H03H H 0.267793 0.055404 0.528610 0.127 Uiso 1 1 calc R U . . .
H03I H 0.171952 0.061883 0.550746 0.127 Uiso 1 1 calc R U . . .
C03J C 0.5994(4) 0.0158(3) 0.8085(3) 0.0738(14) Uani 1 1 d . . . . .
H03J H 0.540383 0.002127 0.797942 0.111 Uiso 1 1 calc R U . . .
H03K H 0.628838 -0.030811 0.824679 0.111 Uiso 1 1 calc R U . . .
H03L H 0.627578 0.034509 0.771177 0.111 Uiso 1 1 calc R U . . .
C03K C 0.4781(6) 0.7578(4) 0.9067(3) 0.080(2) Uani 0.799(9) 1 d . U P C 1
C03L C 0.6974(4) 0.5442(3) 0.6475(3) 0.0870(18) Uani 1 1 d . . . . .
H4 H 0.688446 0.594439 0.626101 0.130 Uiso 1 1 calc R U . . .
HF H 0.722672 0.553842 0.688881 0.130 Uiso 1 1 calc R U . . .
HG H 0.642851 0.517132 0.651615 0.130 Uiso 1 1 calc R U . . .
C03M C 0.1818(4) -0.0228(3) 0.6540(3) 0.100(2) Uani 1 1 d . . . . .
H03M H 0.133553 0.013213 0.655409 0.150 Uiso 1 1 calc R U . . .
H03N H 0.200886 -0.035590 0.696462 0.150 Uiso 1 1 calc R U . . .
H03O H 0.164504 -0.071223 0.632168 0.150 Uiso 1 1 calc R U . . .
C03N C 1.0724(4) -0.2681(4) 0.8857(3) 0.0951(19) Uani 1 1 d . . . . .
H5 H 1.112535 -0.223995 0.887263 0.143 Uiso 1 1 calc R U . . .
HH H 1.070884 -0.291023 0.843838 0.143 Uiso 1 1 calc R U . . .
HI H 1.090448 -0.308199 0.915928 0.143 Uiso 1 1 calc R U . . .
C03O C 1.2132(7) 0.0515(7) 0.9308(5) 0.084(2) Uani 0.759(9) 1 d . U P D 1
C03P C 0.8445(4) 0.5297(3) 0.6096(3) 0.0924(19) Uani 1 1 d . . . . .
H6 H 0.881405 0.497491 0.583842 0.139 Uiso 1 1 calc R U . . .
HJ H 0.867828 0.532125 0.652183 0.139 Uiso 1 1 calc R U . . .
HK H 0.841000 0.582947 0.592358 0.139 Uiso 1 1 calc R U . . .
C03Q C 0.3285(4) -0.0381(3) 0.6173(4) 0.101(2) Uani 1 1 d . . . . .
H03P H 0.311056 -0.088565 0.598783 0.151 Uiso 1 1 calc R U . . .
H03Q H 0.351226 -0.046943 0.659562 0.151 Uiso 1 1 calc R U . . .
H03R H 0.372237 -0.013956 0.591959 0.151 Uiso 1 1 calc R U . . .
C03R C 0.9898(6) -0.2010(4) 0.9661(3) 0.122(3) Uani 1 1 d . . . . .
H7 H 1.016404 -0.237951 0.995444 0.182 Uiso 1 1 calc R U . . .
HL H 0.932787 -0.188017 0.979945 0.182 Uiso 1 1 calc R U . . .
HM H 1.024026 -0.152947 0.964196 0.182 Uiso 1 1 calc R U . . .
C03S C 1.0812(5) 0.5047(3) 0.8125(3) 0.107(2) Uani 1 1 d . . . . .
H8 H 1.021929 0.521439 0.809036 0.161 Uiso 1 1 calc R U . . .
HN H 1.101648 0.491399 0.771052 0.161 Uiso 1 1 calc R U . . .
HO H 1.115770 0.547602 0.830277 0.161 Uiso 1 1 calc R U . . .
C03T C 0.4834(7) 0.7239(6) 0.9710(5) 0.094(3) Uani 0.799(9) 1 d D U P C 2
H03S H 0.499027 0.767909 0.998519 0.141 Uiso 0.799(9) 1 calc R U P C 2
H03T H 0.534245 0.693990 0.960941 0.141 Uiso 0.799(9) 1 calc R U P C 2
H03U H 0.443084 0.689500 0.991834 0.141 Uiso 0.799(9) 1 calc R U P C 2
C03U C 0.9268(5) -0.3099(4) 0.9006(4) 0.115(2) Uani 1 1 d . . . . .
H9 H 0.922991 -0.331281 0.858225 0.172 Uiso 1 1 calc R U . . .
HP H 0.870084 -0.294995 0.913985 0.172 Uiso 1 1 calc R U . . .
HQ H 0.950141 -0.349932 0.928862 0.172 Uiso 1 1 calc R U . . .
C03V C 0.5681(6) 0.7887(4) 0.8946(4) 0.098(3) Uani 0.799(9) 1 d . U P C 1
H03V H 0.570875 0.807741 0.851662 0.147 Uiso 0.799(9) 1 calc R U P C 1
H03W H 0.609038 0.746123 0.900936 0.147 Uiso 0.799(9) 1 calc R U P C 1
H03X H 0.581595 0.831957 0.923435 0.147 Uiso 0.799(9) 1 calc R U P C 1
C03W C 1.2731(8) 0.0010(8) 0.8959(7) 0.115(4) Uani 0.759(9) 1 d . U P D 1
H10 H 1.283825 0.024779 0.855364 0.173 Uiso 0.759(9) 1 calc R U P D 1
HR H 1.248202 -0.051417 0.889803 0.173 Uiso 0.759(9) 1 calc R U P D 1
HS H 1.326643 -0.003494 0.919710 0.173 Uiso 0.759(9) 1 calc R U P D 1
C03X C 0.4173(7) 0.8271(4) 0.8997(4) 0.098(3) Uani 0.799(9) 1 d . U P C 1
H03Y H 0.431523 0.867058 0.931269 0.147 Uiso 0.799(9) 1 calc R U P C 1
HT H 0.359025 0.808719 0.905356 0.147 Uiso 0.799(9) 1 calc R U P C 1
HU H 0.422220 0.849937 0.858162 0.147 Uiso 0.799(9) 1 calc R U P C 1
C03Y C 1.2530(5) 0.1326(6) 0.9439(4) 0.098(3) Uani 0.759(9) 1 d . U P D 1
H11 H 1.305046 0.126389 0.969188 0.147 Uiso 0.759(9) 1 calc R U P D 1
HV H 1.212844 0.165308 0.966488 0.147 Uiso 0.759(9) 1 calc R U P D 1
HW H 1.266439 0.158025 0.904463 0.147 Uiso 0.759(9) 1 calc R U P D 1
C03Z C 1.1937(5) 0.0169(8) 0.9953(4) 0.103(3) Uani 0.759(9) 1 d . U P D 1
H12 H 1.167636 -0.035193 0.989990 0.154 Uiso 0.759(9) 1 calc R U P D 1
HX H 1.154497 0.051737 1.016758 0.154 Uiso 0.759(9) 1 calc R U P D 1
HY H 1.246383 0.012214 1.019984 0.154 Uiso 0.759(9) 1 calc R U P D 1
C1 C 0.7135(9) 0.4359(10) 0.9995(6) 0.096(4) Uani 0.508(6) 1 d . U P E 1
H1A H 0.661084 0.444694 1.021984 0.144 Uiso 0.508(6) 1 calc R U P E 1
H1B H 0.762363 0.449018 1.026584 0.144 Uiso 0.508(6) 1 calc R U P E 1
H1C H 0.716678 0.380529 0.986927 0.144 Uiso 0.508(6) 1 calc R U P E 1
C2 C 0.6844(9) 0.4986(12) 1.0103(6) 0.107(4) Uani 0.508(6) 1 d . U P E 2
H2A H 0.655196 0.549320 1.011999 0.161 Uiso 0.508(6) 1 calc R U P E 2
H2B H 0.733306 0.499304 1.039261 0.161 Uiso 0.508(6) 1 calc R U P E 2
H2C H 0.645376 0.456487 1.021894 0.161 Uiso 0.508(6) 1 calc R U P E 2
C3 C 0.7016(8) 0.5755(8) 0.9690(6) 0.100(4) Uani 0.508(6) 1 d . U P E 1
H3A H 0.712383 0.611519 0.934535 0.150 Uiso 0.508(6) 1 calc R U P E 1
H3B H 0.741596 0.586762 1.003542 0.150 Uiso 0.508(6) 1 calc R U P E 1
H3C H 0.643518 0.582647 0.983034 0.150 Uiso 0.508(6) 1 calc R U P E 1
C4 C 0.7611(9) 0.3993(10) 0.9525(8) 0.117(4) Uani 0.492(6) 1 d . U P E 2
H4A H 0.718412 0.357836 0.957049 0.175 Uiso 0.492(6) 1 calc R U P E 2
H4B H 0.799004 0.400005 0.989319 0.175 Uiso 0.492(6) 1 calc R U P E 2
H4C H 0.794165 0.388951 0.915345 0.175 Uiso 0.492(6) 1 calc R U P E 2
C5 C 0.7689(10) 0.5405(12) 0.9229(7) 0.114(4) Uani 0.492(6) 1 d . U P E 2
H5A H 0.797864 0.519208 0.886767 0.171 Uiso 0.492(6) 1 calc R U P E 2
H5B H 0.810914 0.554584 0.955422 0.171 Uiso 0.492(6) 1 calc R U P E 2
H5C H 0.736841 0.587407 0.910556 0.171 Uiso 0.492(6) 1 calc R U P E 2
C6 C 0.8016(6) 0.4879(10) 0.9147(6) 0.085(4) Uani 0.492(6) 1 d . U P E 1
H6A H 0.816063 0.435628 0.898977 0.128 Uiso 0.492(6) 1 calc R U P E 1
H6B H 0.844668 0.505034 0.945432 0.128 Uiso 0.492(6) 1 calc R U P E 1
H6C H 0.799374 0.525331 0.880044 0.128 Uiso 0.492(6) 1 calc R U P E 1
C8 C 1.2070(15) -0.0549(17) 0.9510(14) 0.099(6) Uani 0.241(9) 1 d D U P D 2
H8A H 1.261685 -0.067455 0.971014 0.149 Uiso 0.241(9) 1 calc R U P D 2
H8B H 1.198170 -0.088260 0.914128 0.149 Uiso 0.241(9) 1 calc R U P D 2
H8C H 1.161428 -0.064278 0.980273 0.149 Uiso 0.241(9) 1 calc R U P D 2
C7 C 1.2157(18) 0.078(2) 0.9910(13) 0.105(5) Uani 0.241(9) 1 d D U P D 2
H7A H 1.161142 0.092494 1.008487 0.158 Uiso 0.241(9) 1 d R U P D 2
H7B H 1.250132 0.125084 0.985047 0.158 Uiso 0.241(9) 1 d R U P D 2
H7C H 1.245472 0.042004 1.019687 0.158 Uiso 0.241(9) 1 d R U P D 2
C10 C 1.207(2) 0.0313(18) 0.9315(18) 0.091(4) Uani 0.241(9) 1 d D U P D 2
C14 C 1.292(2) 0.036(3) 0.895(2) 0.100(6) Uani 0.241(9) 1 d . U P D 2
H14A H 1.339123 0.018176 0.922394 0.151 Uiso 0.241(9) 1 calc R U P D 2
H14B H 1.302783 0.090881 0.882983 0.151 Uiso 0.241(9) 1 calc R U P D 2
H14C H 1.288406 0.002915 0.858099 0.151 Uiso 0.241(9) 1 calc R U P D 2
C9 C 0.8591(10) 0.2990(11) 0.6550(17) 0.040(4) Uani 0.028(4) 1 d G U P A 1
H9A H 0.912373 0.274303 0.649486 0.048 Uiso 0.028(4) 1 calc R U P A 1
C11 C 0.8438(10) 0.3729(11) 0.6298(17) 0.041(4) Uani 0.028(4) 1 d G U P A 1
H11A H 0.886596 0.398792 0.607007 0.049 Uiso 0.028(4) 1 calc R U P A 1
C00R C 0.7660(2) 0.40905(15) 0.63784(16) 0.0388(8) Uani 1 1 d G U . . .
C12 C 0.7034(10) 0.3712(11) 0.6711(17) 0.041(4) Uani 0.028(4) 1 d G U P A 1
H12A H 0.650177 0.395897 0.676654 0.049 Uiso 0.028(4) 1 calc R U P A 1
C13 C 0.7187(10) 0.2973(11) 0.6964(17) 0.040(4) Uani 0.028(4) 1 d G U P A 1
H13 H 0.675952 0.271408 0.719133 0.048 Uiso 0.028(4) 1 calc R U P A 1
C00I C 0.7966(2) 0.26115(15) 0.68830(15) 0.0354(7) Uani 1 1 d G U . . .
C16 C 0.290(3) 0.1587(6) 0.60613(14) 0.041(4) Uani 0.025(4) 1 d G U P B 2
H16 H 0.284498 0.149538 0.562612 0.049 Uiso 0.025(4) 1 calc R U P B 2
C15 C 0.311(3) 0.2334(6) 0.62822(16) 0.039(4) Uani 0.025(4) 1 d G U P B 2
H15 H 0.319654 0.275266 0.599792 0.047 Uiso 0.025(4) 1 calc R U P B 2
C014 C 0.3196(2) 0.24689(15) 0.69189(15) 0.0344(7) Uani 1 1 d G U . . .
C20 C 0.307(3) 0.1857(6) 0.73348(14) 0.040(4) Uani 0.025(4) 1 d G U P B 2
H20 H 0.312879 0.194881 0.776993 0.048 Uiso 0.025(4) 1 calc R U P B 2
C17 C 0.286(3) 0.1110(6) 0.71139(17) 0.041(4) Uani 0.025(4) 1 d G U P B 2
H17 H 0.277723 0.069152 0.739814 0.049 Uiso 0.025(4) 1 calc R U P B 2
C01O C 0.2778(2) 0.09752(15) 0.64772(17) 0.0402(8) Uani 1 1 d G U . . .
C18 C 0.443(2) 0.7555(13) 0.9114(9) 0.088(4) Uani 0.201(9) 1 d D U P C 2
C21 C 0.353(2) 0.7938(18) 0.9369(16) 0.103(7) Uani 0.201(9) 1 d . U P C 2
H21A H 0.320924 0.753253 0.958447 0.154 Uiso 0.201(9) 1 calc R U P C 2
H21B H 0.319352 0.813685 0.901461 0.154 Uiso 0.201(9) 1 calc R U P C 2
H21C H 0.366389 0.837193 0.965671 0.154 Uiso 0.201(9) 1 calc R U P C 2
C19 C 0.483(3) 0.8278(17) 0.8832(16) 0.099(5) Uani 0.201(9) 1 d D U P C 2
H19A H 0.509323 0.859894 0.916349 0.149 Uiso 0.201(9) 1 calc R U P C 2
H19B H 0.439279 0.858616 0.861261 0.149 Uiso 0.201(9) 1 calc R U P C 2
H19C H 0.526134 0.811564 0.853870 0.149 Uiso 0.201(9) 1 calc R U P C 2
C24 C 0.439(3) 0.731(3) 0.973(2) 0.094(6) Uani 0.201(9) 1 d . U P C 1
H24A H 0.453868 0.675566 0.980909 0.141 Uiso 0.201(9) 1 calc R U P C 1
H24B H 0.377123 0.735848 0.970845 0.141 Uiso 0.201(9) 1 calc R U P C 1
H24C H 0.462321 0.763881 1.006338 0.141 Uiso 0.201(9) 1 calc R U P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F3 B02T 1.381(5) . ?
F2 B02T 1.382(5) . ?
F1 B03C 1.365(5) . ?
F B03C 1.382(5) . ?
N005 C00A 1.417(4) . ?
N005 C016 1.316(4) . ?
N005 B03C 1.561(5) . ?
N006 C009 1.413(4) . ?
N006 C00E 1.315(4) . ?
N006 B02T 1.568(5) . ?
N007 C00H 1.352(5) . ?
N007 C00P 1.382(4) . ?
N007 B02T 1.521(5) . ?
N008 C00B 1.393(4) . ?
N008 C00Z 1.346(5) . ?
N008 B03C 1.520(5) . ?
C009 C00J 1.464(5) . ?
C009 C00O 1.383(5) . ?
C00A C00F 1.385(5) . ?
C00A C00V 1.465(5) . ?
C00B C00F 1.420(5) . ?
C00B C00X 1.406(5) . ?
C00C C00F 1.493(5) . ?
C00C C00G 1.396(5) . ?
C00C C017 1.403(5) . ?
C00D H00D 0.9500 . ?
C00D C01H 1.374(5) . ?
C00D C01Z 1.388(5) . ?
C00E H00E 0.9500 . ?
C00E C00W 1.412(5) . ?
C00G C01L 1.390(5) . ?
C00G C01Y 1.513(5) . ?
C00H H00H 0.9500 . ?
C00H C00U 1.398(5) . ?
C00J C00W 1.419(5) . ?
C00J C018 1.411(5) . ?
C00K C00T 1.400(5) . ?
C00K C01D 1.388(5) . ?
C00K C01X 1.514(5) . ?
C00L C00Q 1.494(5) . ?
C00L C01F 1.387(5) . ?
C00L C01I 1.385(5) . ?
C00M H00M 0.9500 . ?
C00M C00P 1.400(5) . ?
C00M C00U 1.399(5) . ?
C00N C00T 1.403(5) . ?
C00N C019 1.382(5) . ?
C00N C01S 1.503(5) . ?
C00O C00P 1.424(5) . ?
C00O C00T 1.495(5) . ?
C00Q C00V 1.400(5) . ?
C00Q C01J 1.424(5) . ?
C00S C018 1.490(5) . ?
C00S C021 1.393(5) . ?
C00S C025 1.387(5) . ?
C00U C01C 1.470(5) . ?
C00V C00Y 1.422(5) . ?
C00W C01E 1.409(5) . ?
C00X H00X 0.9500 . ?
C00X C010 1.398(5) . ?
C00Y C016 1.410(5) . ?
C00Y C01K 1.402(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C010 1.395(5) . ?
C010 C011 1.469(5) . ?
C011 C029 1.394(5) . ?
C011 C02H 1.391(5) . ?
C012 C019 1.383(5) . ?
C012 C01D 1.387(5) . ?
C012 C02R 1.502(5) . ?
C013 C01B 1.491(5) . ?
C013 C023 1.379(5) . ?
C013 C032 1.383(5) . ?
C015 C01G 1.384(5) . ?
C015 C01L 1.381(5) . ?
C015 C024 1.498(5) . ?
C016 H016 0.9500 . ?
C017 C01G 1.386(5) . ?
C017 C02O 1.500(5) . ?
C018 C01B 1.412(5) . ?
C019 H019 0.9500 . ?
C01A C01J 1.424(5) . ?
C01A C01K 1.392(5) . ?
C01A C01R 1.494(5) . ?
C01B C01M 1.416(5) . ?
C01C C02B 1.376(5) . ?
C01C C02E 1.398(5) . ?
C01D H01D 0.9500 . ?
C01E C01M 1.388(5) . ?
C01E C014 1.515(4) . ?
C01F H01H 0.9500 . ?
C01F C020 1.387(5) . ?
C01G H01I 0.9500 . ?
C01H C01J 1.494(5) . ?
C01H C02K 1.384(5) . ?
C01I H01J 0.9500 . ?
C01I C027 1.373(5) . ?
C01K C00I 1.512(4) . ?
C01L H01L 0.9500 . ?
C01M C01N 1.496(5) . ?
C01N C02A 1.366(5) . ?
C01N C033 1.391(5) . ?
C01P H01P 0.9500 . ?
C01P C01T 1.390(5) . ?
C01P C01W 1.386(5) . ?
C01Q C02D 1.526(5) . ?
C01Q C02X 1.382(5) . ?
C01Q C02Y 1.389(5) . ?
C01R C01W 1.382(5) . ?
C01R C026 1.391(5) . ?
C01S H01A 0.9800 . ?
C01S H01B 0.9800 . ?
C01S H01C 0.9800 . ?
C01T C02Z 1.534(5) . ?
C01T C030 1.391(5) . ?
C01U C020 1.392(6) . ?
C01U C027 1.383(6) . ?
C01U C03A 1.532(6) . ?
C01V C03F 1.543(6) . ?
C01V C03L 1.518(6) . ?
C01V C03P 1.519(6) . ?
C01V C00R 1.559(4) . ?
C01W H01W 0.9500 . ?
C01X H01E 0.9800 . ?
C01X H01F 0.9800 . ?
C01X H01G 0.9800 . ?
C01Y H01K 0.9800 . ?
C01Y H01M 0.9800 . ?
C01Y H01N 0.9800 . ?
C01Z H01Z 0.9500 . ?
C01Z C02V 1.386(5) . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C021 C02C 1.374(6) . ?
C022 H022 0.9500 . ?
C022 C02P 1.383(5) . ?
C022 C00I 1.378(5) . ?
C023 H023 0.9500 . ?
C023 C028 1.380(6) . ?
C024 H02K 0.9800 . ?
C024 H02M 0.9800 . ?
C024 H02O 0.9800 . ?
C025 H025 0.9500 . ?
C025 C02L 1.393(6) . ?
C026 H026 0.9500 . ?
C026 C030 1.382(5) . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C028 C038 1.386(6) . ?
C029 H029 0.9500 . ?
C029 C031 1.375(6) . ?
C02A H02A 0.9500 . ?
C02A C02X 1.388(6) . ?
C02B H02B 0.9500 . ?
C02B C034 1.383(6) . ?
C02C H02C 0.9500 . ?
C02C C035 1.367(7) . ?
C02D C036 1.524(6) . ?
C02D C03D 1.528(6) . ?
C02D C03J 1.531(6) . ?
C02E H02E 0.9500 . ?
C02E C02N 1.379(6) . ?
C02F H02F 0.9500 . ?
C02F C02S 1.381(5) . ?
C02F C01O 1.376(5) . ?
C02G H02G 0.9500 . ?
C02G C037 1.377(5) . ?
C02G C014 1.372(5) . ?
C02H H02P 0.9500 . ?
C02H C02Q 1.384(6) . ?
C02I H02Q 0.9500 . ?
C02I C02Q 1.384(6) . ?
C02I C031 1.377(6) . ?
C02J H02J 0.9500 . ?
C02J C02N 1.374(6) . ?
C02J C034 1.376(6) . ?
C02K H02R 0.9500 . ?
C02K C03B 1.369(6) . ?
C02L H02L 0.9500 . ?
C02L C035 1.400(7) . ?
C02M H02T 0.9500 . ?
C02M C02W 1.389(5) . ?
C02M C00R 1.374(5) . ?
C02N H02N 0.9500 . ?
C02O H02U 0.9800 . ?
C02O H02V 0.9800 . ?
C02O H02W 0.9800 . ?
C02P H02Z 0.9500 . ?
C02P C00R 1.364(5) . ?
C02Q H02 0.9500 . ?
C02R H02D 0.9800 . ?
C02R H02H 0.9800 . ?
C02R H02I 0.9800 . ?
C02S H02S 0.9500 . ?
C02S C014 1.372(5) . ?
C02U C03I 1.554(7) . ?
C02U C03M 1.505(7) . ?
C02U C03Q 1.505(7) . ?
C02U C01O 1.558(4) . ?
C02V C03B 1.399(6) . ?
C02V C03O 1.529(10) . ?
C02V C10 1.52(2) . ?
C02W H1 0.9500 . ?
C02W C00I 1.371(5) . ?
C02X H02X 0.9500 . ?
C02Y H02Y 0.9500 . ?
C02Y C033 1.379(6) . ?
C02Z C03E 1.527(6) . ?
C02Z C03G 1.526(7) . ?
C02Z C03S 1.521(7) . ?
C030 H030 0.9500 . ?
C031 H031 0.9500 . ?
C032 H032 0.9500 . ?
C032 C039 1.375(6) . ?
C033 H033 0.9500 . ?
C034 H034 0.9500 . ?
C035 C03K 1.563(8) . ?
C035 C18 1.542(19) . ?
C036 H03A 0.9800 . ?
C036 H03B 0.9800 . ?
C036 H03C 0.9800 . ?
C037 H037 0.9500 . ?
C037 C01O 1.380(5) . ?
C038 C039 1.370(6) . ?
C038 C03H 1.531(6) . ?
C039 H039 0.9500 . ?
C03A C03N 1.535(7) . ?
C03A C03R 1.522(8) . ?
C03A C03U 1.506(8) . ?
C03B H03Z 0.9500 . ?
C03D H03D 0.9800 . ?
C03D H03E 0.9800 . ?
C03D H03F 0.9800 . ?
C03E H03 0.9800 . ?
C03E H 0.9800 . ?
C03E HA 0.9800 . ?
C03F H2 0.9800 . ?
C03F HB 0.9800 . ?
C03F HC 0.9800 . ?
C03G H3 0.9800 . ?
C03G HD 0.9800 . ?
C03G HE 0.9800 . ?
C03H C1 1.425(13) . ?
C03H C2 1.497(14) . ?
C03H C3 1.640(15) . ?
C03H C4 1.636(17) . ?
C03H C5 1.381(15) . ?
C03H C6 1.547(11) . ?
C03I H03G 0.9800 . ?
C03I H03H 0.9800 . ?
C03I H03I 0.9800 . ?
C03J H03J 0.9800 . ?
C03J H03K 0.9800 . ?
C03J H03L 0.9800 . ?
C03K C03V 1.540(11) . ?
C03K C03X 1.527(12) . ?
C03K C24 1.63(5) . ?
C03L H4 0.9800 . ?
C03L HF 0.9800 . ?
C03L HG 0.9800 . ?
C03M H03M 0.9800 . ?
C03M H03N 0.9800 . ?
C03M H03O 0.9800 . ?
C03N H5 0.9800 . ?
C03N HH 0.9800 . ?
C03N HI 0.9800 . ?
C03O C03W 1.49(2) . ?
C03O C03Y 1.536(14) . ?
C03O C03Z 1.543(13) . ?
C03P H6 0.9800 . ?
C03P HJ 0.9800 . ?
C03P HK 0.9800 . ?
C03Q H03P 0.9800 . ?
C03Q H03Q 0.9800 . ?
C03Q H03R 0.9800 . ?
C03R H7 0.9800 . ?
C03R HL 0.9800 . ?
C03R HM 0.9800 . ?
C03S H8 0.9800 . ?
C03S HN 0.9800 . ?
C03S HO 0.9800 . ?
C03T H03S 0.9800 . ?
C03T H03T 0.9800 . ?
C03T H03U 0.9800 . ?
C03T C18 1.518(19) . ?
C03U H9 0.9800 . ?
C03U HP 0.9800 . ?
C03U HQ 0.9800 . ?
C03V H03V 0.9800 . ?
C03V H03W 0.9800 . ?
C03V H03X 0.9800 . ?
C03W H10 0.9800 . ?
C03W HR 0.9800 . ?
C03W HS 0.9800 . ?
C03X H03Y 0.9800 . ?
C03X HT 0.9800 . ?
C03X HU 0.9800 . ?
C03Y H11 0.9800 . ?
C03Y HV 0.9800 . ?
C03Y HW 0.9800 . ?
C03Z H12 0.9800 . ?
C03Z HX 0.9800 . ?
C03Z HY 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C10 1.525(19) . ?
C7 H7A 0.9803 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C10 1.50(2) . ?
C10 C14 1.58(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C9 H9A 0.9500 . ?
C9 C11 1.3900 . ?
C9 C00I 1.3900 . ?
C11 H11A 0.9500 . ?
C11 C00R 1.3900 . ?
C00R C12 1.3900 . ?
C12 H12A 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C00I 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C16 C01O 1.3900 . ?
C15 H15 0.9500 . ?
C15 C014 1.3900 . ?
C014 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C01O 1.3900 . ?
C18 C21 1.66(5) . ?
C18 C19 1.515(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
C00A N005 B03C 127.8(3) . . ?
C016 N005 C00A 109.9(3) . . ?
C016 N005 B03C 122.2(3) . . ?
C009 N006 B02T 126.6(3) . . ?
C00E N006 C009 110.2(3) . . ?
C00E N006 B02T 123.0(3) . . ?
C00H N007 C00P 108.6(3) . . ?
C00H N007 B02T 127.0(3) . . ?
C00P N007 B02T 124.4(3) . . ?
C00B N008 B03C 124.0(3) . . ?
C00Z N008 C00B 108.7(3) . . ?
C00Z N008 B03C 127.4(3) . . ?
N006 C009 C00J 106.3(3) . . ?
C00O C009 N006 117.7(3) . . ?
C00O C009 C00J 135.1(3) . . ?
N005 C00A C00V 106.1(3) . . ?
C00F C00A N005 116.8(3) . . ?
C00F C00A C00V 136.3(3) . . ?
N008 C00B C00F 123.1(3) . . ?
N008 C00B C00X 106.6(3) . . ?
C00X C00B C00F 130.2(3) . . ?
C00G C00C C00F 120.3(3) . . ?
C00G C00C C017 120.1(3) . . ?
C017 C00C C00F 119.0(3) . . ?
C01H C00D H00D 119.5 . . ?
C01H C00D C01Z 120.9(3) . . ?
C01Z C00D H00D 119.5 . . ?
N006 C00E H00E 124.8 . . ?
N006 C00E C00W 110.3(3) . . ?
C00W C00E H00E 124.8 . . ?
C00A C00F C00B 120.5(3) . . ?
C00A C00F C00C 124.7(3) . . ?
C00B C00F C00C 114.6(3) . . ?
C00C C00G C01Y 121.8(3) . . ?
C01L C00G C00C 118.7(3) . . ?
C01L C00G C01Y 119.5(3) . . ?
N007 C00H H00H 125.2 . . ?
N007 C00H C00U 109.5(3) . . ?
C00U C00H H00H 125.2 . . ?
C00W C00J C009 105.3(3) . . ?
C018 C00J C009 135.2(3) . . ?
C018 C00J C00W 119.5(3) . . ?
C00T C00K C01X 121.8(3) . . ?
C01D C00K C00T 118.9(3) . . ?
C01D C00K C01X 119.3(3) . . ?
C01F C00L C00Q 119.2(3) . . ?
C01I C00L C00Q 122.5(3) . . ?
C01I C00L C01F 117.2(3) . . ?
C00P C00M H00M 126.2 . . ?
C00U C00M H00M 126.2 . . ?
C00U C00M C00P 107.7(3) . . ?
C00T C00N C01S 121.4(3) . . ?
C019 C00N C00T 118.5(3) . . ?
C019 C00N C01S 120.0(3) . . ?
C009 C00O C00P 119.7(3) . . ?
C009 C00O C00T 125.1(3) . . ?
C00P C00O C00T 114.9(3) . . ?
N007 C00P C00M 107.8(3) . . ?
N007 C00P C00O 123.2(3) . . ?
C00M C00P C00O 129.0(3) . . ?
C00V C00Q C00L 126.2(3) . . ?
C00V C00Q C01J 117.6(3) . . ?
C01J C00Q C00L 116.0(3) . . ?
C021 C00S C018 122.6(3) . . ?
C025 C00S C018 119.2(3) . . ?
C025 C00S C021 117.3(3) . . ?
C00K C00T C00N 120.2(3) . . ?
C00K C00T C00O 119.5(3) . . ?
C00N C00T C00O 119.9(3) . . ?
C00H C00U C00M 106.5(3) . . ?
C00H C00U C01C 125.8(3) . . ?
C00M C00U C01C 127.6(3) . . ?
C00Q C00V C00A 135.9(3) . . ?
C00Q C00V C00Y 118.4(3) . . ?
C00Y C00V C00A 105.6(3) . . ?
C00E C00W C00J 107.7(3) . . ?
C01E C00W C00E 129.0(3) . . ?
C01E C00W C00J 123.3(3) . . ?
C00B C00X H00X 125.7 . . ?
C010 C00X C00B 108.7(3) . . ?
C010 C00X H00X 125.7 . . ?
C016 C00Y C00V 107.2(3) . . ?
C01K C00Y C00V 124.5(3) . . ?
C01K C00Y C016 128.3(3) . . ?
N008 C00Z H00Z 124.8 . . ?
N008 C00Z C010 110.4(3) . . ?
C010 C00Z H00Z 124.8 . . ?
C00X C010 C011 128.9(3) . . ?
C00Z C010 C00X 105.7(3) . . ?
C00Z C010 C011 125.4(3) . . ?
C029 C011 C010 121.3(3) . . ?
C02H C011 C010 121.5(3) . . ?
C02H C011 C029 117.2(3) . . ?
C019 C012 C01D 117.7(3) . . ?
C019 C012 C02R 120.8(4) . . ?
C01D C012 C02R 121.5(3) . . ?
C023 C013 C01B 122.0(3) . . ?
C023 C013 C032 116.6(3) . . ?
C032 C013 C01B 121.4(3) . . ?
C01G C015 C024 121.2(3) . . ?
C01L C015 C01G 117.8(3) . . ?
C01L C015 C024 121.0(4) . . ?
N005 C016 C00Y 110.9(3) . . ?
N005 C016 H016 124.6 . . ?
C00Y C016 H016 124.6 . . ?
C00C C017 C02O 121.4(3) . . ?
C01G C017 C00C 118.8(3) . . ?
C01G C017 C02O 119.8(3) . . ?
C00J C018 C00S 125.8(3) . . ?
C00J C018 C01B 116.7(3) . . ?
C01B C018 C00S 117.0(3) . . ?
C00N C019 C012 122.7(3) . . ?
C00N C019 H019 118.7 . . ?
C012 C019 H019 118.7 . . ?
C01J C01A C01R 119.6(3) . . ?
C01K C01A C01J 120.2(3) . . ?
C01K C01A C01R 120.2(3) . . ?
C018 C01B C013 118.9(3) . . ?
C018 C01B C01M 122.8(3) . . ?
C01M C01B C013 118.2(3) . . ?
C02B C01C C00U 121.9(3) . . ?
C02B C01C C02E 117.7(4) . . ?
C02E C01C C00U 120.3(3) . . ?
C00K C01D H01D 119.0 . . ?
C012 C01D C00K 122.0(3) . . ?
C012 C01D H01D 119.0 . . ?
C00W C01E C014 119.6(3) . . ?
C01M C01E C00W 116.8(3) . . ?
C01M C01E C014 123.6(3) . . ?
C00L C01F H01H 119.6 . . ?
C00L C01F C020 120.8(3) . . ?
C020 C01F H01H 119.6 . . ?
C015 C01G C017 122.2(3) . . ?
C015 C01G H01I 118.9 . . ?
C017 C01G H01I 118.9 . . ?
C00D C01H C01J 124.0(3) . . ?
C00D C01H C02K 117.6(3) . . ?
C02K C01H C01J 118.3(3) . . ?
C00L C01I H01J 119.1 . . ?
C027 C01I C00L 121.9(3) . . ?
C027 C01I H01J 119.1 . . ?
C00Q C01J C01A 122.4(3) . . ?
C00Q C01J C01H 119.6(3) . . ?
C01A C01J C01H 117.9(3) . . ?
C00Y C01K C00I 120.1(3) . . ?
C01A C01K C00Y 116.7(3) . . ?
C01A C01K C00I 123.0(3) . . ?
C00G C01L H01L 118.8 . . ?
C015 C01L C00G 122.4(3) . . ?
C015 C01L H01L 118.8 . . ?
C01B C01M C01N 119.5(3) . . ?
C01E C01M C01B 120.7(3) . . ?
C01E C01M C01N 119.5(3) . . ?
C02A C01N C01M 120.3(3) . . ?
C02A C01N C033 117.4(3) . . ?
C033 C01N C01M 122.3(3) . . ?
C01T C01P H01P 119.0 . . ?
C01W C01P H01P 119.0 . . ?
C01W C01P C01T 122.0(4) . . ?
C02X C01Q C02D 123.1(3) . . ?
C02X C01Q C02Y 116.7(3) . . ?
C02Y C01Q C02D 120.2(3) . . ?
C01W C01R C01A 121.4(3) . . ?
C01W C01R C026 117.7(3) . . ?
C026 C01R C01A 120.8(3) . . ?
C00N C01S H01A 109.5 . . ?
C00N C01S H01B 109.5 . . ?
C00N C01S H01C 109.5 . . ?
H01A C01S H01B 109.5 . . ?
H01A C01S H01C 109.5 . . ?
H01B C01S H01C 109.5 . . ?
C01P C01T C02Z 123.2(4) . . ?
C01P C01T C030 116.5(3) . . ?
C030 C01T C02Z 120.2(3) . . ?
C020 C01U C03A 120.0(4) . . ?
C027 C01U C020 117.0(4) . . ?
C027 C01U C03A 123.0(4) . . ?
C03F C01V C00R 111.1(3) . . ?
C03L C01V C03F 107.5(4) . . ?
C03L C01V C03P 110.2(4) . . ?
C03L C01V C00R 112.1(3) . . ?
C03P C01V C03F 108.8(4) . . ?
C03P C01V C00R 107.1(3) . . ?
C01P C01W H01W 119.6 . . ?
C01R C01W C01P 120.8(3) . . ?
C01R C01W H01W 119.6 . . ?
C00K C01X H01E 109.5 . . ?
C00K C01X H01F 109.5 . . ?
C00K C01X H01G 109.5 . . ?
H01E C01X H01F 109.5 . . ?
H01E C01X H01G 109.5 . . ?
H01F C01X H01G 109.5 . . ?
C00G C01Y H01K 109.5 . . ?
C00G C01Y H01M 109.5 . . ?
C00G C01Y H01N 109.5 . . ?
H01K C01Y H01M 109.5 . . ?
H01K C01Y H01N 109.5 . . ?
H01M C01Y H01N 109.5 . . ?
C00D C01Z H01Z 119.1 . . ?
C02V C01Z C00D 121.7(4) . . ?
C02V C01Z H01Z 119.1 . . ?
C01F C020 C01U 121.5(4) . . ?
C01F C020 H020 119.2 . . ?
C01U C020 H020 119.2 . . ?
C00S C021 H021 119.0 . . ?
C02C C021 C00S 121.9(4) . . ?
C02C C021 H021 119.0 . . ?
C02P C022 H022 120.2 . . ?
C00I C022 H022 120.2 . . ?
C00I C022 C02P 119.6(3) . . ?
C013 C023 H023 119.5 . . ?
C013 C023 C028 121.0(4) . . ?
C028 C023 H023 119.5 . . ?
C015 C024 H02K 109.5 . . ?
C015 C024 H02M 109.5 . . ?
C015 C024 H02O 109.5 . . ?
H02K C024 H02M 109.5 . . ?
H02K C024 H02O 109.5 . . ?
H02M C024 H02O 109.5 . . ?
C00S C025 H025 119.9 . . ?
C00S C025 C02L 120.2(4) . . ?
C02L C025 H025 119.9 . . ?
C01R C026 H026 119.4 . . ?
C030 C026 C01R 121.1(3) . . ?
C030 C026 H026 119.4 . . ?
C01I C027 C01U 121.4(4) . . ?
C01I C027 H027 119.3 . . ?
C01U C027 H027 119.3 . . ?
C023 C028 H028 118.9 . . ?
C023 C028 C038 122.2(4) . . ?
C038 C028 H028 118.9 . . ?
C011 C029 H029 119.2 . . ?
C031 C029 C011 121.7(4) . . ?
C031 C029 H029 119.2 . . ?
C01N C02A H02A 119.2 . . ?
C01N C02A C02X 121.7(3) . . ?
C02X C02A H02A 119.2 . . ?
C01C C02B H02B 119.4 . . ?
C01C C02B C034 121.2(4) . . ?
C034 C02B H02B 119.4 . . ?
C021 C02C H02C 119.3 . . ?
C035 C02C C021 121.5(4) . . ?
C035 C02C H02C 119.3 . . ?
C01Q C02D C03D 110.0(3) . . ?
C01Q C02D C03J 108.5(4) . . ?
C036 C02D C01Q 112.3(3) . . ?
C036 C02D C03D 109.3(4) . . ?
C036 C02D C03J 108.4(4) . . ?
C03D C02D C03J 108.1(4) . . ?
C01C C02E H02E 119.6 . . ?
C02N C02E C01C 120.9(4) . . ?
C02N C02E H02E 119.6 . . ?
C02S C02F H02F 119.3 . . ?
C01O C02F H02F 119.3 . . ?
C01O C02F C02S 121.4(3) . . ?
C037 C02G H02G 119.7 . . ?
C014 C02G H02G 119.7 . . ?
C014 C02G C037 120.7(3) . . ?
C011 C02H H02P 119.4 . . ?
C02Q C02H C011 121.2(4) . . ?
C02Q C02H H02P 119.4 . . ?
C02Q C02I H02Q 120.5 . . ?
C031 C02I H02Q 120.5 . . ?
C031 C02I C02Q 119.0(4) . . ?
C02N C02J H02J 120.5 . . ?
C02N C02J C034 119.0(4) . . ?
C034 C02J H02J 120.5 . . ?
C01H C02K H02R 119.0 . . ?
C03B C02K C01H 121.9(4) . . ?
C03B C02K H02R 119.0 . . ?
C025 C02L H02L 119.2 . . ?
C025 C02L C035 121.6(4) . . ?
C035 C02L H02L 119.2 . . ?
C02W C02M H02T 119.9 . . ?
C00R C02M H02T 119.9 . . ?
C00R C02M C02W 120.2(3) . . ?
C02E C02N H02N 119.7 . . ?
C02J C02N C02E 120.6(4) . . ?
C02J C02N H02N 119.7 . . ?
C017 C02O H02U 109.5 . . ?
C017 C02O H02V 109.5 . . ?
C017 C02O H02W 109.5 . . ?
H02U C02O H02V 109.5 . . ?
H02U C02O H02W 109.5 . . ?
H02V C02O H02W 109.5 . . ?
C022 C02P H02Z 119.2 . . ?
C00R C02P C022 121.7(3) . . ?
C00R C02P H02Z 119.2 . . ?
C02H C02Q C02I 120.5(4) . . ?
C02H C02Q H02 119.8 . . ?
C02I C02Q H02 119.8 . . ?
C012 C02R H02D 109.5 . . ?
C012 C02R H02H 109.5 . . ?
C012 C02R H02I 109.5 . . ?
H02D C02R H02H 109.5 . . ?
H02D C02R H02I 109.5 . . ?
H02H C02R H02I 109.5 . . ?
C02F C02S H02S 120.1 . . ?
C014 C02S C02F 119.8(3) . . ?
C014 C02S H02S 120.1 . . ?
F3 B02T F2 110.2(3) . . ?
F3 B02T N006 108.0(3) . . ?
F3 B02T N007 112.1(3) . . ?
F2 B02T N006 109.3(3) . . ?
F2 B02T N007 112.0(3) . . ?
N007 B02T N006 105.0(3) . . ?
C03I C02U C01O 107.3(3) . . ?
C03M C02U C03I 108.0(4) . . ?
C03M C02U C03Q 110.7(5) . . ?
C03M C02U C01O 112.6(4) . . ?
C03Q C02U C03I 106.3(5) . . ?
C03Q C02U C01O 111.6(4) . . ?
C01Z C02V C03B 116.7(4) . . ?
C01Z C02V C03O 124.7(6) . . ?
C01Z C02V C10 117.4(19) . . ?
C03B C02V C03O 118.5(6) . . ?
C03B C02V C10 125.2(19) . . ?
C02M C02W H1 119.6 . . ?
C00I C02W C02M 120.7(3) . . ?
C00I C02W H1 119.6 . . ?
C01Q C02X C02A 121.4(3) . . ?
C01Q C02X H02X 119.3 . . ?
C02A C02X H02X 119.3 . . ?
C01Q C02Y H02Y 119.2 . . ?
C033 C02Y C01Q 121.6(3) . . ?
C033 C02Y H02Y 119.2 . . ?
C03E C02Z C01T 111.8(4) . . ?
C03G C02Z C01T 108.2(4) . . ?
C03G C02Z C03E 109.0(4) . . ?
C03S C02Z C01T 110.8(4) . . ?
C03S C02Z C03E 108.9(4) . . ?
C03S C02Z C03G 108.0(5) . . ?
C01T C030 H030 119.2 . . ?
C026 C030 C01T 121.7(3) . . ?
C026 C030 H030 119.2 . . ?
C029 C031 C02I 120.5(4) . . ?
C029 C031 H031 119.8 . . ?
C02I C031 H031 119.8 . . ?
C013 C032 H032 119.0 . . ?
C039 C032 C013 122.0(4) . . ?
C039 C032 H032 119.0 . . ?
C01N C033 H033 119.4 . . ?
C02Y C033 C01N 121.1(4) . . ?
C02Y C033 H033 119.4 . . ?
C02B C034 H034 119.7 . . ?
C02J C034 C02B 120.6(4) . . ?
C02J C034 H034 119.7 . . ?
C02C C035 C02L 117.3(4) . . ?
C02C C035 C03K 120.3(5) . . ?
C02C C035 C18 140.9(14) . . ?
C02L C035 C03K 122.4(5) . . ?
C02L C035 C18 101.7(14) . . ?
C02D C036 H03A 109.5 . . ?
C02D C036 H03B 109.5 . . ?
C02D C036 H03C 109.5 . . ?
H03A C036 H03B 109.5 . . ?
H03A C036 H03C 109.5 . . ?
H03B C036 H03C 109.5 . . ?
C02G C037 H037 119.7 . . ?
C02G C037 C01O 120.6(3) . . ?
C01O C037 H037 119.7 . . ?
C028 C038 C03H 122.3(4) . . ?
C039 C038 C028 116.3(4) . . ?
C039 C038 C03H 121.4(4) . . ?
C032 C039 H039 119.1 . . ?
C038 C039 C032 121.8(4) . . ?
C038 C039 H039 119.1 . . ?
C01U C03A C03N 112.3(4) . . ?
C03R C03A C01U 108.7(4) . . ?
C03R C03A C03N 107.6(5) . . ?
C03U C03A C01U 110.0(4) . . ?
C03U C03A C03N 106.2(5) . . ?
C03U C03A C03R 112.0(5) . . ?
C02K C03B C02V 121.1(4) . . ?
C02K C03B H03Z 119.5 . . ?
C02V C03B H03Z 119.5 . . ?
F1 B03C F 109.8(3) . . ?
F1 B03C N005 109.0(3) . . ?
F1 B03C N008 112.1(3) . . ?
F B03C N005 108.6(3) . . ?
F B03C N008 111.5(3) . . ?
N008 B03C N005 105.6(3) . . ?
C02D C03D H03D 109.5 . . ?
C02D C03D H03E 109.5 . . ?
C02D C03D H03F 109.5 . . ?
H03D C03D H03E 109.5 . . ?
H03D C03D H03F 109.5 . . ?
H03E C03D H03F 109.5 . . ?
C02Z C03E H03 109.5 . . ?
C02Z C03E H 109.5 . . ?
C02Z C03E HA 109.5 . . ?
H03 C03E H 109.5 . . ?
H03 C03E HA 109.5 . . ?
H C03E HA 109.5 . . ?
C01V C03F H2 109.5 . . ?
C01V C03F HB 109.5 . . ?
C01V C03F HC 109.5 . . ?
H2 C03F HB 109.5 . . ?
H2 C03F HC 109.5 . . ?
HB C03F HC 109.5 . . ?
C02Z C03G H3 109.5 . . ?
C02Z C03G HD 109.5 . . ?
C02Z C03G HE 109.5 . . ?
H3 C03G HD 109.5 . . ?
H3 C03G HE 109.5 . . ?
HD C03G HE 109.5 . . ?
C038 C03H C3 106.2(6) . . ?
C038 C03H C4 103.2(6) . . ?
C038 C03H C6 114.3(6) . . ?
C1 C03H C038 112.7(6) . . ?
C1 C03H C3 107.2(9) . . ?
C1 C03H C6 113.1(9) . . ?
C2 C03H C038 111.6(6) . . ?
C2 C03H C4 102.0(10) . . ?
C5 C03H C038 112.5(7) . . ?
C5 C03H C2 115.5(11) . . ?
C5 C03H C4 110.8(11) . . ?
C6 C03H C3 102.3(8) . . ?
C02U C03I H03G 109.5 . . ?
C02U C03I H03H 109.5 . . ?
C02U C03I H03I 109.5 . . ?
H03G C03I H03H 109.5 . . ?
H03G C03I H03I 109.5 . . ?
H03H C03I H03I 109.5 . . ?
C02D C03J H03J 109.5 . . ?
C02D C03J H03K 109.5 . . ?
C02D C03J H03L 109.5 . . ?
H03J C03J H03K 109.5 . . ?
H03J C03J H03L 109.5 . . ?
H03K C03J H03L 109.5 . . ?
C035 C03K C24 104.0(16) . . ?
C03V C03K C035 113.6(6) . . ?
C03V C03K C24 127.8(17) . . ?
C03X C03K C035 107.5(6) . . ?
C03X C03K C03V 107.6(7) . . ?
C03X C03K C24 93.2(19) . . ?
C01V C03L H4 109.5 . . ?
C01V C03L HF 109.5 . . ?
C01V C03L HG 109.5 . . ?
H4 C03L HF 109.5 . . ?
H4 C03L HG 109.5 . . ?
HF C03L HG 109.5 . . ?
C02U C03M H03M 109.5 . . ?
C02U C03M H03N 109.5 . . ?
C02U C03M H03O 109.5 . . ?
H03M C03M H03N 109.5 . . ?
H03M C03M H03O 109.5 . . ?
H03N C03M H03O 109.5 . . ?
C03A C03N H5 109.5 . . ?
C03A C03N HH 109.5 . . ?
C03A C03N HI 109.5 . . ?
H5 C03N HH 109.5 . . ?
H5 C03N HI 109.5 . . ?
HH C03N HI 109.5 . . ?
C02V C03O C03Y 110.9(7) . . ?
C02V C03O C03Z 109.6(8) . . ?
C03W C03O C02V 108.6(10) . . ?
C03W C03O C03Y 110.3(10) . . ?
C03W C03O C03Z 111.9(10) . . ?
C03Y C03O C03Z 105.6(9) . . ?
C01V C03P H6 109.5 . . ?
C01V C03P HJ 109.5 . . ?
C01V C03P HK 109.5 . . ?
H6 C03P HJ 109.5 . . ?
H6 C03P HK 109.5 . . ?
HJ C03P HK 109.5 . . ?
C02U C03Q H03P 109.5 . . ?
C02U C03Q H03Q 109.5 . . ?
C02U C03Q H03R 109.5 . . ?
H03P C03Q H03Q 109.5 . . ?
H03P C03Q H03R 109.5 . . ?
H03Q C03Q H03R 109.5 . . ?
C03A C03R H7 109.5 . . ?
C03A C03R HL 109.5 . . ?
C03A C03R HM 109.5 . . ?
H7 C03R HL 109.5 . . ?
H7 C03R HM 109.5 . . ?
HL C03R HM 109.5 . . ?
C02Z C03S H8 109.5 . . ?
C02Z C03S HN 109.5 . . ?
C02Z C03S HO 109.5 . . ?
H8 C03S HN 109.5 . . ?
H8 C03S HO 109.5 . . ?
HN C03S HO 109.5 . . ?
H03S C03T H03T 109.5 . . ?
H03S C03T H03U 109.5 . . ?
H03T C03T H03U 109.5 . . ?
C18 C03T H03S 109.5 . . ?
C18 C03T H03T 109.5 . . ?
C18 C03T H03U 109.5 . . ?
C03A C03U H9 109.5 . . ?
C03A C03U HP 109.5 . . ?
C03A C03U HQ 109.5 . . ?
H9 C03U HP 109.5 . . ?
H9 C03U HQ 109.5 . . ?
HP C03U HQ 109.5 . . ?
C03K C03V H03V 109.5 . . ?
C03K C03V H03W 109.5 . . ?
C03K C03V H03X 109.5 . . ?
H03V C03V H03W 109.5 . . ?
H03V C03V H03X 109.5 . . ?
H03W C03V H03X 109.5 . . ?
C03O C03W H10 109.5 . . ?
C03O C03W HR 109.5 . . ?
C03O C03W HS 109.5 . . ?
H10 C03W HR 109.5 . . ?
H10 C03W HS 109.5 . . ?
HR C03W HS 109.5 . . ?
C03K C03X H03Y 109.5 . . ?
C03K C03X HT 109.5 . . ?
C03K C03X HU 109.5 . . ?
H03Y C03X HT 109.5 . . ?
H03Y C03X HU 109.5 . . ?
HT C03X HU 109.5 . . ?
C03O C03Y H11 109.5 . . ?
C03O C03Y HV 109.5 . . ?
C03O C03Y HW 109.5 . . ?
H11 C03Y HV 109.5 . . ?
H11 C03Y HW 109.5 . . ?
HV C03Y HW 109.5 . . ?
C03O C03Z H12 109.5 . . ?
C03O C03Z HX 109.5 . . ?
C03O C03Z HY 109.5 . . ?
H12 C03Z HX 109.5 . . ?
H12 C03Z HY 109.5 . . ?
HX C03Z HY 109.5 . . ?
C03H C1 H1A 109.5 . . ?
C03H C1 H1B 109.5 . . ?
C03H C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C03H C2 H2A 109.5 . . ?
C03H C2 H2B 109.5 . . ?
C03H C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C03H C3 H3A 109.5 . . ?
C03H C3 H3B 109.5 . . ?
C03H C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C03H C4 H4A 109.5 . . ?
C03H C4 H4B 109.5 . . ?
C03H C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C03H C5 H5A 109.5 . . ?
C03H C5 H5B 109.5 . . ?
C03H C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C03H C6 H6A 109.5 . . ?
C03H C6 H6B 109.5 . . ?
C03H C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C8 H8A 109.5 . . ?
C10 C8 H8B 109.5 . . ?
C10 C8 H8C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.4 . . ?
H7B C7 H7C 109.5 . . ?
C10 C7 H7A 113.1 . . ?
C10 C7 H7B 111.0 . . ?
C10 C7 H7C 104.1 . . ?
C02V C10 C8 117(2) . . ?
C02V C10 C14 112(3) . . ?
C8 C10 C14 101(3) . . ?
C7 C10 C02V 111(2) . . ?
C7 C10 C8 106(3) . . ?
C7 C10 C14 109(3) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C9 H9A 120.0 . . ?
C11 C9 C00I 120.0 . . ?
C00I C9 H9A 120.0 . . ?
C9 C11 H11A 120.0 . . ?
C9 C11 C00R 120.0 . . ?
C00R C11 H11A 120.0 . . ?
C02M C00R C01V 120.3(3) . . ?
C02P C00R C01V 121.0(3) . . ?
C02P C00R C02M 118.7(3) . . ?
C11 C00R C01V 116.0(3) . . ?
C12 C00R C01V 124.0(3) . . ?
C12 C00R C11 120.0 . . ?
C00R C12 H12A 120.0 . . ?
C00R C12 C13 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C00I 120.0 . . ?
C00I C13 H13 120.0 . . ?
C022 C00I C01K 123.0(3) . . ?
C02W C00I C01K 117.9(3) . . ?
C02W C00I C022 119.1(3) . . ?
C9 C00I C01K 115.3(2) . . ?
C13 C00I C01K 124.7(2) . . ?
C13 C00I C9 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C01O 120.0 . . ?
C01O C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C014 C15 C16 120.0 . . ?
C014 C15 H15 120.0 . . ?
C02G C014 C01E 119.4(3) . . ?
C02S C014 C01E 121.2(3) . . ?
C02S C014 C02G 119.3(3) . . ?
C15 C014 C01E 118.1(2) . . ?
C15 C014 C20 120.0 . . ?
C20 C014 C01E 121.9(2) . . ?
C014 C20 H20 120.0 . . ?
C17 C20 C014 120.0 . . ?
C17 C20 H20 120.0 . . ?
C20 C17 H17 120.0 . . ?
C01O C17 C20 120.0 . . ?
C01O C17 H17 120.0 . . ?
C02F C01O C02U 121.1(3) . . ?
C02F C01O C037 118.2(3) . . ?
C037 C01O C02U 120.6(3) . . ?
C16 C01O C02U 117.4(3) . . ?
C17 C01O C02U 122.6(3) . . ?
C17 C01O C16 120.0 . . ?
C035 C18 C21 125(2) . . ?
C03T C18 C035 109.4(15) . . ?
C03T C18 C21 102(2) . . ?
C19 C18 C035 104.1(18) . . ?
C19 C18 C03T 117(3) . . ?
C19 C18 C21 100(2) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C03K C24 H24A 109.5 . . ?
C03K C24 H24B 109.5 . . ?
C03K C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N005 C00A C00F C00B -4.2(5) . . . . ?
N005 C00A C00F C00C 170.3(3) . . . . ?
N005 C00A C00V C00Q 172.5(3) . . . . ?
N005 C00A C00V C00Y -5.9(3) . . . . ?
N006 C009 C00J C00W 4.8(3) . . . . ?
N006 C009 C00J C018 -174.6(3) . . . . ?
N006 C009 C00O C00P 5.6(4) . . . . ?
N006 C009 C00O C00T -168.7(3) . . . . ?
N006 C00E C00W C00J 0.7(4) . . . . ?
N006 C00E C00W C01E -178.0(3) . . . . ?
N007 C00H C00U C00M 0.4(4) . . . . ?
N007 C00H C00U C01C 177.2(3) . . . . ?
N008 C00B C00F C00A -3.2(5) . . . . ?
N008 C00B C00F C00C -178.3(3) . . . . ?
N008 C00B C00X C010 -0.5(4) . . . . ?
N008 C00Z C010 C00X -0.1(4) . . . . ?
N008 C00Z C010 C011 -179.2(3) . . . . ?
C009 N006 C00E C00W 2.6(4) . . . . ?
C009 N006 B02T F3 -97.6(4) . . . . ?
C009 N006 B02T F2 142.4(3) . . . . ?
C009 N006 B02T N007 22.1(4) . . . . ?
C009 C00J C00W C00E -3.4(3) . . . . ?
C009 C00J C00W C01E 175.3(3) . . . . ?
C009 C00J C018 C00S 13.8(6) . . . . ?
C009 C00J C018 C01B -175.1(3) . . . . ?
C009 C00O C00P N007 3.1(5) . . . . ?
C009 C00O C00P C00M -175.0(3) . . . . ?
C009 C00O C00T C00K 77.6(4) . . . . ?
C009 C00O C00T C00N -109.8(4) . . . . ?
C00A N005 C016 C00Y -1.0(4) . . . . ?
C00A N005 B03C F1 102.8(4) . . . . ?
C00A N005 B03C F -137.5(3) . . . . ?
C00A N005 B03C N008 -17.8(5) . . . . ?
C00A C00V C00Y C016 5.3(3) . . . . ?
C00A C00V C00Y C01K -176.0(3) . . . . ?
C00B N008 C00Z C010 -0.3(4) . . . . ?
C00B N008 B03C F1 -109.5(4) . . . . ?
C00B N008 B03C F 126.9(4) . . . . ?
C00B N008 B03C N005 9.2(5) . . . . ?
C00B C00X C010 C00Z 0.4(4) . . . . ?
C00B C00X C010 C011 179.4(3) . . . . ?
C00C C00G C01L C015 -1.3(6) . . . . ?
C00C C017 C01G C015 -0.1(5) . . . . ?
C00D C01H C01J C00Q -70.3(5) . . . . ?
C00D C01H C01J C01A 113.5(4) . . . . ?
C00D C01H C02K C03B 1.1(6) . . . . ?
C00D C01Z C02V C03B 1.9(7) . . . . ?
C00D C01Z C02V C03O 177.7(7) . . . . ?
C00D C01Z C02V C10 -168.9(14) . . . . ?
C00E N006 C009 C00J -4.7(4) . . . . ?
C00E N006 C009 C00O 165.6(3) . . . . ?
C00E N006 B02T F3 75.9(4) . . . . ?
C00E N006 B02T F2 -44.0(4) . . . . ?
C00E N006 B02T N007 -164.3(3) . . . . ?
C00E C00W C01E C01M 179.5(3) . . . . ?
C00E C00W C01E C014 2.4(5) . . . . ?
C00F C00A C00V C00Q -18.0(7) . . . . ?
C00F C00A C00V C00Y 163.5(4) . . . . ?
C00F C00B C00X C010 -179.4(3) . . . . ?
C00F C00C C00G C01L 173.2(3) . . . . ?
C00F C00C C00G C01Y -7.4(5) . . . . ?
C00F C00C C017 C01G -172.7(3) . . . . ?
C00F C00C C017 C02O 7.9(5) . . . . ?
C00G C00C C00F C00A 108.2(4) . . . . ?
C00G C00C C00F C00B -77.0(4) . . . . ?
C00G C00C C017 C01G -0.8(5) . . . . ?
C00G C00C C017 C02O 179.7(4) . . . . ?
C00H N007 C00P C00M -0.3(4) . . . . ?
C00H N007 C00P C00O -178.7(3) . . . . ?
C00H N007 B02T F3 -74.8(5) . . . . ?
C00H N007 B02T F2 49.7(5) . . . . ?
C00H N007 B02T N006 168.2(3) . . . . ?
C00H C00U C01C C02B 2.2(5) . . . . ?
C00H C00U C01C C02E -175.1(3) . . . . ?
C00J C009 C00O C00P 172.3(3) . . . . ?
C00J C009 C00O C00T -1.9(6) . . . . ?
C00J C00W C01E C01M 1.0(5) . . . . ?
C00J C00W C01E C014 -176.1(3) . . . . ?
C00J C018 C01B C013 179.9(3) . . . . ?
C00J C018 C01B C01M -2.4(5) . . . . ?
C00L C00Q C00V C00A -8.1(6) . . . . ?
C00L C00Q C00V C00Y 170.2(3) . . . . ?
C00L C00Q C01J C01A -173.4(3) . . . . ?
C00L C00Q C01J C01H 10.5(4) . . . . ?
C00L C01F C020 C01U 0.1(6) . . . . ?
C00L C01I C027 C01U -0.4(6) . . . . ?
C00M C00U C01C C02B 178.3(4) . . . . ?
C00M C00U C01C C02E 1.1(5) . . . . ?
C00O C009 C00J C00W -163.0(4) . . . . ?
C00O C009 C00J C018 17.6(6) . . . . ?
C00P N007 C00H C00U -0.1(4) . . . . ?
C00P N007 B02T F3 104.7(4) . . . . ?
C00P N007 B02T F2 -130.8(3) . . . . ?
C00P N007 B02T N006 -12.3(4) . . . . ?
C00P C00M C00U C00H -0.6(4) . . . . ?
C00P C00M C00U C01C -177.3(3) . . . . ?
C00P C00O C00T C00K -96.9(4) . . . . ?
C00P C00O C00T C00N 75.7(4) . . . . ?
C00Q C00L C01F C020 -165.2(3) . . . . ?
C00Q C00L C01I C027 165.0(3) . . . . ?
C00Q C00V C00Y C016 -173.4(3) . . . . ?
C00Q C00V C00Y C01K 5.2(5) . . . . ?
C00S C018 C01B C013 -8.2(4) . . . . ?
C00S C018 C01B C01M 169.6(3) . . . . ?
C00S C021 C02C C035 -0.3(7) . . . . ?
C00S C025 C02L C035 -0.3(7) . . . . ?
C00T C00K C01D C012 0.9(6) . . . . ?
C00T C00N C019 C012 1.0(6) . . . . ?
C00T C00O C00P N007 177.9(3) . . . . ?
C00T C00O C00P C00M -0.1(5) . . . . ?
C00U C00M C00P N007 0.5(4) . . . . ?
C00U C00M C00P C00O 178.9(3) . . . . ?
C00U C01C C02B C034 -176.3(4) . . . . ?
C00U C01C C02E C02N 176.5(4) . . . . ?
C00V C00A C00F C00B -172.8(3) . . . . ?
C00V C00A C00F C00C 1.7(6) . . . . ?
C00V C00Q C01J C01A 1.9(5) . . . . ?
C00V C00Q C01J C01H -174.2(3) . . . . ?
C00V C00Y C016 N005 -2.9(4) . . . . ?
C00V C00Y C01K C01A -2.6(5) . . . . ?
C00V C00Y C01K C00I 172.9(3) . . . . ?
C00W C00J C018 C00S -165.6(3) . . . . ?
C00W C00J C018 C01B 5.6(4) . . . . ?
C00W C01E C01M C01B 2.4(5) . . . . ?
C00W C01E C01M C01N 176.6(3) . . . . ?
C00W C01E C014 C02G 119.9(4) . . . . ?
C00W C01E C014 C02S -58.1(5) . . . . ?
C00W C01E C014 C15 52(2) . . . . ?
C00W C01E C014 C20 -129(2) . . . . ?
C00X C00B C00F C00A 175.5(3) . . . . ?
C00X C00B C00F C00C 0.4(5) . . . . ?
C00X C010 C011 C029 -18.7(6) . . . . ?
C00X C010 C011 C02H 162.2(4) . . . . ?
C00Y C01K C00I C022 129.2(4) . . . . ?
C00Y C01K C00I C02W -53.4(4) . . . . ?
C00Y C01K C00I C9 -113(2) . . . . ?
C00Y C01K C00I C13 66(2) . . . . ?
C00Z N008 C00B C00F 179.4(3) . . . . ?
C00Z N008 C00B C00X 0.5(4) . . . . ?
C00Z N008 B03C F1 70.9(5) . . . . ?
C00Z N008 B03C F -52.8(5) . . . . ?
C00Z N008 B03C N005 -170.5(3) . . . . ?
C00Z C010 C011 C029 160.2(4) . . . . ?
C00Z C010 C011 C02H -18.9(6) . . . . ?
C010 C011 C029 C031 -179.8(4) . . . . ?
C010 C011 C02H C02Q 178.6(4) . . . . ?
C011 C029 C031 C02I 1.9(6) . . . . ?
C011 C02H C02Q C02I 0.6(6) . . . . ?
C013 C01B C01M C01E 176.0(3) . . . . ?
C013 C01B C01M C01N 1.9(4) . . . . ?
C013 C023 C028 C038 -0.4(7) . . . . ?
C013 C032 C039 C038 -0.3(8) . . . . ?
C016 N005 C00A C00F -167.5(3) . . . . ?
C016 N005 C00A C00V 4.4(4) . . . . ?
C016 N005 B03C F1 -73.0(4) . . . . ?
C016 N005 B03C F 46.7(4) . . . . ?
C016 N005 B03C N008 166.4(3) . . . . ?
C016 C00Y C01K C01A 175.7(3) . . . . ?
C016 C00Y C01K C00I -8.7(5) . . . . ?
C017 C00C C00F C00A -80.0(4) . . . . ?
C017 C00C C00F C00B 94.8(4) . . . . ?
C017 C00C C00G C01L 1.5(5) . . . . ?
C017 C00C C00G C01Y -179.2(4) . . . . ?
C018 C00J C00W C00E 176.1(3) . . . . ?
C018 C00J C00W C01E -5.1(5) . . . . ?
C018 C00S C021 C02C -165.6(4) . . . . ?
C018 C00S C025 C02L 166.4(4) . . . . ?
C018 C01B C01M C01E -1.7(5) . . . . ?
C018 C01B C01M C01N -175.9(3) . . . . ?
C019 C00N C00T C00K -0.7(5) . . . . ?
C019 C00N C00T C00O -173.3(3) . . . . ?
C019 C012 C01D C00K -0.7(6) . . . . ?
C01A C01K C00I C022 -55.5(5) . . . . ?
C01A C01K C00I C02W 121.8(4) . . . . ?
C01A C01K C00I C9 62(2) . . . . ?
C01A C01K C00I C13 -118(2) . . . . ?
C01A C01R C01W C01P 179.9(4) . . . . ?
C01A C01R C026 C030 -179.7(3) . . . . ?
C01B C013 C023 C028 -178.4(4) . . . . ?
C01B C013 C032 C039 178.7(4) . . . . ?
C01B C01M C01N C02A 100.9(4) . . . . ?
C01B C01M C01N C033 -79.5(5) . . . . ?
C01C C02B C034 C02J -0.2(7) . . . . ?
C01C C02E C02N C02J -0.1(6) . . . . ?
C01D C00K C00T C00N -0.2(5) . . . . ?
C01D C00K C00T C00O 172.4(3) . . . . ?
C01D C012 C019 C00N -0.2(6) . . . . ?
C01E C01M C01N C02A -73.3(5) . . . . ?
C01E C01M C01N C033 106.3(4) . . . . ?
C01E C014 C20 C17 -179.5(3) . . . . ?
C01F C00L C00Q C00V -75.7(5) . . . . ?
C01F C00L C00Q C01J 99.2(4) . . . . ?
C01F C00L C01I C027 -3.2(5) . . . . ?
C01G C015 C01L C00G 0.4(6) . . . . ?
C01H C00D C01Z C02V 0.0(6) . . . . ?
C01H C02K C03B C02V 0.8(7) . . . . ?
C01I C00L C00Q C00V 116.4(4) . . . . ?
C01I C00L C00Q C01J -68.7(4) . . . . ?
C01I C00L C01F C020 3.3(5) . . . . ?
C01J C00Q C00V C00A 177.1(3) . . . . ?
C01J C00Q C00V C00Y -4.6(4) . . . . ?
C01J C01A C01K C00Y -0.3(4) . . . . ?
C01J C01A C01K C00I -175.7(3) . . . . ?
C01J C01A C01R C01W -65.3(5) . . . . ?
C01J C01A C01R C026 115.9(4) . . . . ?
C01J C01H C02K C03B -177.8(4) . . . . ?
C01K C00Y C016 N005 178.6(3) . . . . ?
C01K C01A C01J C00Q 0.6(5) . . . . ?
C01K C01A C01J C01H 176.8(3) . . . . ?
C01K C01A C01R C01W 116.3(4) . . . . ?
C01K C01A C01R C026 -62.5(5) . . . . ?
C01L C015 C01G C017 0.3(6) . . . . ?
C01M C01E C014 C02G -57.0(5) . . . . ?
C01M C01E C014 C02S 125.0(4) . . . . ?
C01M C01E C014 C15 -125(2) . . . . ?
C01M C01E C014 C20 55(2) . . . . ?
C01M C01N C02A C02X 179.1(4) . . . . ?
C01M C01N C033 C02Y -178.7(4) . . . . ?
C01N C02A C02X C01Q -1.4(7) . . . . ?
C01P C01T C02Z C03E -16.4(6) . . . . ?
C01P C01T C02Z C03G 103.7(5) . . . . ?
C01P C01T C02Z C03S -138.1(5) . . . . ?
C01P C01T C030 C026 -2.6(6) . . . . ?
C01Q C02Y C033 C01N 0.6(7) . . . . ?
C01R C01A C01J C00Q -177.8(3) . . . . ?
C01R C01A C01J C01H -1.6(4) . . . . ?
C01R C01A C01K C00Y 178.1(3) . . . . ?
C01R C01A C01K C00I 2.7(5) . . . . ?
C01R C026 C030 C01T 0.6(6) . . . . ?
C01S C00N C00T C00K 179.4(4) . . . . ?
C01S C00N C00T C00O 6.8(5) . . . . ?
C01S C00N C019 C012 -179.2(4) . . . . ?
C01T C01P C01W C01R -1.0(6) . . . . ?
C01V C00R C12 C13 -177.5(4) . . . . ?
C01W C01P C01T C02Z -175.5(4) . . . . ?
C01W C01P C01T C030 2.8(6) . . . . ?
C01W C01R C026 C030 1.4(6) . . . . ?
C01X C00K C00T C00N 179.7(4) . . . . ?
C01X C00K C00T C00O -7.7(5) . . . . ?
C01X C00K C01D C012 -178.9(4) . . . . ?
C01Y C00G C01L C015 179.3(4) . . . . ?
C01Z C00D C01H C01J 177.4(3) . . . . ?
C01Z C00D C01H C02K -1.5(6) . . . . ?
C01Z C02V C03B C02K -2.2(7) . . . . ?
C01Z C02V C03O C03W 127.1(9) . . . . ?
C01Z C02V C03O C03Y -111.5(8) . . . . ?
C01Z C02V C03O C03Z 4.6(13) . . . . ?
C01Z C02V C10 C8 52(4) . . . . ?
C01Z C02V C10 C7 -70(3) . . . . ?
C01Z C02V C10 C14 167(2) . . . . ?
C020 C01U C027 C01I 3.7(6) . . . . ?
C020 C01U C03A C03N 177.1(5) . . . . ?
C020 C01U C03A C03R -63.9(6) . . . . ?
C020 C01U C03A C03U 59.1(6) . . . . ?
C021 C00S C018 C00J -121.5(4) . . . . ?
C021 C00S C018 C01B 67.4(4) . . . . ?
C021 C00S C025 C02L -3.1(6) . . . . ?
C021 C02C C035 C02L -3.1(7) . . . . ?
C021 C02C C035 C03K 175.0(5) . . . . ?
C021 C02C C035 C18 -178.3(14) . . . . ?
C022 C02P C00R C01V -174.7(4) . . . . ?
C022 C02P C00R C02M 2.3(6) . . . . ?
C023 C013 C01B C018 83.1(4) . . . . ?
C023 C013 C01B C01M -94.7(4) . . . . ?
C023 C013 C032 C039 -0.3(7) . . . . ?
C023 C028 C038 C039 -0.3(7) . . . . ?
C023 C028 C038 C03H 179.0(5) . . . . ?
C024 C015 C01G C017 -178.6(4) . . . . ?
C024 C015 C01L C00G 179.4(4) . . . . ?
C025 C00S C018 C00J 69.6(5) . . . . ?
C025 C00S C018 C01B -101.5(4) . . . . ?
C025 C00S C021 C02C 3.4(6) . . . . ?
C025 C02L C035 C02C 3.4(7) . . . . ?
C025 C02L C035 C03K -174.6(5) . . . . ?
C025 C02L C035 C18 -179.7(9) . . . . ?
C026 C01R C01W C01P -1.2(6) . . . . ?
C027 C01U C020 C01F -3.6(6) . . . . ?
C027 C01U C03A C03N -5.4(6) . . . . ?
C027 C01U C03A C03R 113.5(6) . . . . ?
C027 C01U C03A C03U -123.5(5) . . . . ?
C028 C038 C039 C032 0.6(8) . . . . ?
C028 C038 C03H C1 46.6(11) . . . . ?
C028 C038 C03H C2 -5.3(11) . . . . ?
C028 C038 C03H C3 -70.4(8) . . . . ?
C028 C038 C03H C4 103.5(8) . . . . ?
C028 C038 C03H C5 -137.0(11) . . . . ?
C028 C038 C03H C6 177.6(8) . . . . ?
C029 C011 C02H C02Q -0.5(6) . . . . ?
C02A C01N C033 C02Y 0.9(6) . . . . ?
C02B C01C C02E C02N -0.9(6) . . . . ?
C02C C035 C03K C03V 0.3(8) . . . . ?
C02C C035 C03K C03X 119.3(7) . . . . ?
C02C C035 C03K C24 -142.8(19) . . . . ?
C02C C035 C18 C03T -89(2) . . . . ?
C02C C035 C18 C21 150(2) . . . . ?
C02C C035 C18 C19 36(3) . . . . ?
C02D C01Q C02X C02A -176.8(4) . . . . ?
C02D C01Q C02Y C033 177.2(4) . . . . ?
C02E C01C C02B C034 1.1(6) . . . . ?
C02F C02S C014 C01E 178.2(3) . . . . ?
C02F C02S C014 C02G 0.3(6) . . . . ?
C02G C037 C01O C02F 0.1(6) . . . . ?
C02G C037 C01O C02U 176.9(4) . . . . ?
C02H C011 C029 C031 -0.7(6) . . . . ?
C02K C01H C01J C00Q 108.5(4) . . . . ?
C02K C01H C01J C01A -67.7(4) . . . . ?
C02L C035 C03K C03V 178.3(6) . . . . ?
C02L C035 C03K C03X -62.8(8) . . . . ?
C02L C035 C03K C24 35(2) . . . . ?
C02L C035 C18 C03T 95(2) . . . . ?
C02L C035 C18 C21 -26(2) . . . . ?
C02L C035 C18 C19 -139(2) . . . . ?
C02M C02W C00I C01K -175.7(3) . . . . ?
C02M C02W C00I C022 1.8(6) . . . . ?
C02N C02J C034 C02B -0.8(7) . . . . ?
C02O C017 C01G C015 179.4(4) . . . . ?
C02P C022 C00I C01K 175.5(3) . . . . ?
C02P C022 C00I C02W -1.9(6) . . . . ?
C02Q C02I C031 C029 -1.7(6) . . . . ?
C02R C012 C019 C00N -179.1(4) . . . . ?
C02R C012 C01D C00K 178.2(4) . . . . ?
C02S C02F C01O C02U -176.6(4) . . . . ?
C02S C02F C01O C037 0.2(6) . . . . ?
B02T N006 C009 C00J 169.6(3) . . . . ?
B02T N006 C009 C00O -20.1(5) . . . . ?
B02T N006 C00E C00W -171.9(3) . . . . ?
B02T N007 C00H C00U 179.5(3) . . . . ?
B02T N007 C00P C00M -179.9(3) . . . . ?
B02T N007 C00P C00O 1.7(5) . . . . ?
C02W C02M C00R C01V 174.6(3) . . . . ?
C02W C02M C00R C02P -2.4(6) . . . . ?
C02X C01Q C02D C036 -12.0(6) . . . . ?
C02X C01Q C02D C03D -134.1(4) . . . . ?
C02X C01Q C02D C03J 107.9(5) . . . . ?
C02X C01Q C02Y C033 -2.5(6) . . . . ?
C02Y C01Q C02D C036 168.3(4) . . . . ?
C02Y C01Q C02D C03D 46.3(5) . . . . ?
C02Y C01Q C02D C03J -71.8(5) . . . . ?
C02Y C01Q C02X C02A 2.8(6) . . . . ?
C02Z C01T C030 C026 175.8(4) . . . . ?
C030 C01T C02Z C03E 165.3(4) . . . . ?
C030 C01T C02Z C03G -74.6(5) . . . . ?
C030 C01T C02Z C03S 43.6(6) . . . . ?
C031 C02I C02Q C02H 0.5(6) . . . . ?
C032 C013 C01B C018 -95.9(4) . . . . ?
C032 C013 C01B C01M 86.3(4) . . . . ?
C032 C013 C023 C028 0.6(6) . . . . ?
C033 C01N C02A C02X -0.6(6) . . . . ?
C034 C02J C02N C02E 1.0(7) . . . . ?
C037 C02G C014 C01E -178.0(4) . . . . ?
C037 C02G C014 C02S 0.1(6) . . . . ?
C039 C038 C03H C1 -134.1(10) . . . . ?
C039 C038 C03H C2 173.9(10) . . . . ?
C039 C038 C03H C3 108.8(7) . . . . ?
C039 C038 C03H C4 -77.3(9) . . . . ?
C039 C038 C03H C5 42.3(12) . . . . ?
C039 C038 C03H C6 -3.1(10) . . . . ?
C03A C01U C020 C01F 174.0(4) . . . . ?
C03A C01U C027 C01I -173.7(4) . . . . ?
C03B C02V C03O C03W -57.1(11) . . . . ?
C03B C02V C03O C03Y 64.3(10) . . . . ?
C03B C02V C03O C03Z -179.6(8) . . . . ?
C03B C02V C10 C8 -118(3) . . . . ?
C03B C02V C10 C7 120(3) . . . . ?
C03B C02V C10 C14 -2(3) . . . . ?
B03C N005 C00A C00F 16.3(5) . . . . ?
B03C N005 C00A C00V -171.8(3) . . . . ?
B03C N005 C016 C00Y 175.4(3) . . . . ?
B03C N008 C00B C00F -0.3(5) . . . . ?
B03C N008 C00B C00X -179.2(3) . . . . ?
B03C N008 C00Z C010 179.4(3) . . . . ?
C03F C01V C00R C02M 30.3(5) . . . . ?
C03F C01V C00R C02P -152.8(4) . . . . ?
C03F C01V C00R C11 91(2) . . . . ?
C03F C01V C00R C12 -91(2) . . . . ?
C03H C038 C039 C032 -178.7(5) . . . . ?
C03I C02U C01O C02F 92.5(5) . . . . ?
C03I C02U C01O C037 -84.2(5) . . . . ?
C03I C02U C01O C16 -16(2) . . . . ?
C03I C02U C01O C17 163(2) . . . . ?
C03L C01V C00R C02M 150.5(4) . . . . ?
C03L C01V C00R C02P -32.5(5) . . . . ?
C03L C01V C00R C11 -149(2) . . . . ?
C03L C01V C00R C12 29(2) . . . . ?
C03M C02U C01O C02F -26.2(6) . . . . ?
C03M C02U C01O C037 157.1(5) . . . . ?
C03M C02U C01O C16 -135(2) . . . . ?
C03M C02U C01O C17 44(2) . . . . ?
C03O C02V C03B C02K -178.4(7) . . . . ?
C03P C01V C00R C02M -88.5(5) . . . . ?
C03P C01V C00R C02P 88.5(5) . . . . ?
C03P C01V C00R C11 -28(2) . . . . ?
C03P C01V C00R C12 150(2) . . . . ?
C03Q C02U C01O C02F -151.4(5) . . . . ?
C03Q C02U C01O C037 31.9(6) . . . . ?
C03Q C02U C01O C16 100(2) . . . . ?
C03Q C02U C01O C17 -81(2) . . . . ?
C10 C02V C03B C02K 167.8(15) . . . . ?
C9 C11 C00R C01V 177.7(3) . . . . ?
C9 C11 C00R C12 0.0 . . . . ?
C11 C9 C00I C01K 179.5(3) . . . . ?
C11 C9 C00I C13 0.0 . . . . ?
C11 C00R C12 C13 0.0 . . . . ?
C00R C02M C02W C00I 0.4(6) . . . . ?
C00R C12 C13 C00I 0.0 . . . . ?
C12 C13 C00I C01K -179.5(4) . . . . ?
C12 C13 C00I C9 0.0 . . . . ?
C00I C022 C02P C00R -0.2(6) . . . . ?
C00I C9 C11 C00R 0.0 . . . . ?
C16 C15 C014 C01E 179.5(3) . . . . ?
C16 C15 C014 C20 0.0 . . . . ?
C15 C16 C01O C02U 179.0(3) . . . . ?
C15 C16 C01O C17 0.0 . . . . ?
C15 C014 C20 C17 0.0 . . . . ?
C014 C01E C01M C01B 179.4(3) . . . . ?
C014 C01E C01M C01N -6.5(5) . . . . ?
C014 C02G C037 C01O -0.2(6) . . . . ?
C014 C20 C17 C01O 0.0 . . . . ?
C20 C17 C01O C02U -179.0(3) . . . . ?
C20 C17 C01O C16 0.0 . . . . ?
C01O C02F C02S C014 -0.4(6) . . . . ?
C01O C16 C15 C014 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8690(11)
2 0.1310(11)

####################################################################### 
# 
# 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_20191025zh_shenzhen_wss_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2046855'
loop_
_audit_author_name
_audit_author_address
'Sisi Wang'
;Nanjing University
China
;
_audit_update_record             
;
2020-11-27 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-11-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H71 B F2 N2'
_chemical_formula_sum            'C68 H71 B F2 N2'
_chemical_formula_weight         965.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4968(4)
_cell_length_b                   17.6320(7)
_cell_length_c                   18.0969(7)
_cell_angle_alpha                108.371(2)
_cell_angle_beta                 99.158(2)
_cell_angle_gamma                97.864(2)
_cell_volume                     3075.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    189.99
_cell_measurement_theta_max      53.769
_cell_measurement_theta_min      2.345
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1325 before and 0.0582 after correction. The Ratio of minimum to maximum transmission is 0.8565. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32386
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        51.247
_diffrn_reflns_theta_max         51.247
_diffrn_reflns_theta_min         2.292
_diffrn_ambient_temperature      189.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker d8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7452
_reflns_number_total             9936
_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_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         9936
_refine_ls_number_restraints     349
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.143
_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)+(0.1090P)²+1.8348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1913
_refine_ls_wR_factor_ref         0.2113
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C19-C17
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C72 \\sim C67A
\\sim C68B \\sim C69A \\sim C70A \\sim C71B \\sim C67B \\sim C68A \\sim C69B
\\sim C71A: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 1.7A
C14 \\sim C27 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim
C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim
C72 \\sim C67A \\sim C68B \\sim C69A \\sim C70A \\sim C71B \\sim C67B \\sim
C68A \\sim C69B \\sim C71A: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
C27 \\sim C28 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim
C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim
C72 \\sim C67A \\sim C68B \\sim C69A \\sim C70A \\sim C71B \\sim C67B \\sim
C68A \\sim C69B \\sim C70B \\sim C71A: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 1.7A
C36 \\sim C38 \\sim C37 \\sim C39 \\sim C33 \\sim C32 \\sim C34 \\sim C35 \\sim
C31 \\sim C30: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 1.7A
C25 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim
C37 \\sim C38 \\sim C39 \\sim C10 \\sim C19 \\sim C17 \\sim C29 \\sim C28 \\sim
C27 \\sim C18 \\sim C26 \\sim C24: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
4. Others
 Sof(C67B)=Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(C68A)=Sof(H68D)=Sof(H68E)=
 Sof(H68F)=1-FVAR(1)
 Sof(C67A)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C68B)=Sof(H68A)=Sof(H68B)=
 Sof(H68C)=FVAR(1)
 Fixed Sof: C36(0.66667) H36A(0.66667) H36B(0.66667) H36C(0.66667)
 C37(0.66667) C38(0.66667) H38A(0.66667) H38B(0.66667) H38C(0.66667)
 H39A(0.66667) H39B(0.66667) H39C(0.66667) H39D(0.33333) H39E(0.33333)
 H39F(0.33333) C69A(0.5) H69A(0.5) H69B(0.5) H69C(0.5) C70A(0.5) H70A(0.5)
 H70B(0.5) H70C(0.5) C71B(0.5) H71A(0.5) H71B(0.5) H71C(0.5) C69B(0.5)
 H69D(0.5) H69E(0.5) H69F(0.5) C70B(0.5) H70D(0.5) H70E(0.5) H70F(0.5)
 C71A(0.5) H71D(0.5) H71E(0.5) H71F(0.5) C10(0.33333) C19(0.33333)
 H19A(0.33333) H19B(0.33333) H19C(0.33333) C17(0.33333) H17A(0.33333)
 H17B(0.33333) H17C(0.33333)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C11(H11), C14(H14), C16(H16),
 C20(H20), C21(H21), C24(H24), C31(H31), C32(H32), C34(H34), C35(H35), C46(H46),
  C47(H47), C53(H53), C55(H55), C56(H56), C57(H57), C61(H61), C62(H62),
 C63(H63), C64(H64)
5.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C39(H39D,H39E,
 H39F), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,
 H44B,H44C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C72(H72A,H72B,H72C),
 C67A(H67A,H67B,H67C), C68B(H68A,H68B,H68C), C69A(H69A,H69B,H69C), C70A(H70A,
 H70B,H70C), C71B(H71A,H71B,H71C), C67B(H67D,H67E,H67F), C68A(H68D,H68E,H68F),
 C69B(H69D,H69E,H69F), C70B(H70D,H70E,H70F), C71A(H71D,H71E,H71F), C19(H19A,
 H19B,H19C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.1063(2) 0.40623(11) 0.93996(12) 0.0826(7) Uani 1 1 d . . . . .
F2 F -0.02822(16) 0.43875(12) 0.85087(14) 0.1013(9) Uani 1 1 d . . . . .
N1 N 0.16071(19) 0.38684(12) 0.81153(12) 0.0360(5) Uani 1 1 d . . . . .
N2 N 0.18360(19) 0.52543(12) 0.90953(12) 0.0372(5) Uani 1 1 d . . . . .
C1 C 0.3098(4) 0.8967(2) 1.1520(2) 0.0820(12) Uani 1 1 d . . . . .
H1 H 0.320928 0.949686 1.190232 0.098 Uiso 1 1 calc R U . . .
C2 C 0.3767(4) 0.8840(2) 1.0925(3) 0.0876(13) Uani 1 1 d . . . . .
H2 H 0.434662 0.928448 1.088970 0.105 Uiso 1 1 calc R U . . .
C3 C 0.3617(3) 0.80681(18) 1.0369(2) 0.0647(9) Uani 1 1 d . . . . .
H3 H 0.409164 0.799104 0.995478 0.078 Uiso 1 1 calc R U . . .
C4 C 0.2786(3) 0.74082(16) 1.04067(16) 0.0459(7) Uani 1 1 d . . . . .
C5 C 0.2111(4) 0.7551(2) 1.1010(2) 0.0686(9) Uani 1 1 d . . . . .
H5 H 0.152849 0.711174 1.105207 0.082 Uiso 1 1 calc R U . . .
C6 C 0.2268(4) 0.8331(2) 1.1563(2) 0.0839(12) Uani 1 1 d . . . . .
H6 H 0.178697 0.841781 1.197482 0.101 Uiso 1 1 calc R U . . .
C7 C 0.2657(2) 0.65893(15) 0.98210(15) 0.0400(6) Uani 1 1 d . . . . .
C8 C 0.3511(3) 0.63159(14) 0.93272(15) 0.0390(6) Uani 1 1 d . . . . .
H8 H 0.429974 0.663227 0.930063 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3003(2) 0.54932(14) 0.88768(14) 0.0349(5) Uani 1 1 d . . . . .
C11 C 0.1640(2) 0.59102(15) 0.96599(15) 0.0415(6) Uani 1 1 d . . . . .
H11 H 0.091610 0.591513 0.991517 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3458(2) 0.49439(14) 0.82842(14) 0.0339(5) Uani 1 1 d . . . . .
C13 C 0.2740(2) 0.41559(14) 0.78969(14) 0.0339(5) Uani 1 1 d . . . . .
C14 C 0.1196(2) 0.30775(14) 0.76631(14) 0.0358(6) Uani 1 1 d . . . . .
H14 H 0.044989 0.273087 0.769977 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2023(2) 0.28312(14) 0.71255(14) 0.0336(5) Uani 1 1 d . . . . .
C16 C 0.2984(2) 0.35112(14) 0.72754(14) 0.0342(5) Uani 1 1 d . . . . .
H16 H 0.368697 0.353980 0.700669 0.041 Uiso 1 1 calc R U . . .
C18 C 0.1982(2) 0.19970(14) 0.65656(13) 0.0321(5) Uani 1 1 d . U . . .
C20 C 0.1974(3) 0.25056(15) 0.54234(14) 0.0379(6) Uani 1 1 d . . . . .
H20 H 0.179280 0.300870 0.573198 0.046 Uiso 1 1 calc R U . . .
C21 C 0.2159(3) 0.24028(15) 0.46696(14) 0.0389(6) Uani 1 1 d . . . . .
H21 H 0.210573 0.283688 0.446844 0.047 Uiso 1 1 calc R U . . .
C22 C 0.2429(2) 0.16661(14) 0.41812(14) 0.0342(5) Uani 1 1 d . . . . .
C24 C 0.2414(2) 0.10367(14) 0.44758(13) 0.0313(5) Uani 1 1 d . U . . .
H24 H 0.254673 0.052755 0.414754 0.038 Uiso 1 1 calc R U . . .
C25 C 0.2208(2) 0.11169(13) 0.52539(13) 0.0288(5) Uani 1 1 d . U . . .
C26 C 0.2044(2) 0.18830(13) 0.57548(13) 0.0315(5) Uani 1 1 d . U . . .
C27 C 0.2019(2) 0.13580(14) 0.68476(13) 0.0306(5) Uani 1 1 d . U . . .
C28 C 0.2141(2) 0.05743(13) 0.63326(13) 0.0298(5) Uani 1 1 d . U . . .
C29 C 0.2243(2) 0.04587(13) 0.55549(13) 0.0288(5) Uani 1 1 d . U . . .
C30 C 0.2494(2) -0.03346(13) 0.50407(13) 0.0289(5) Uani 1 1 d . U . . .
C31 C 0.3700(2) -0.05456(15) 0.52016(14) 0.0374(6) Uani 1 1 d . U . . .
H31 H 0.435656 -0.018906 0.564547 0.045 Uiso 1 1 calc R U . . .
C32 C 0.3970(3) -0.12598(17) 0.47338(16) 0.0489(7) Uani 1 1 d . U . . .
H32 H 0.481197 -0.138484 0.485970 0.059 Uiso 1 1 calc R U . . .
C33 C 0.3045(3) -0.18020(17) 0.40828(17) 0.0534(7) Uani 1 1 d . U . . .
C34 C 0.1824(3) -0.15999(16) 0.39371(16) 0.0500(7) Uani 1 1 d . U . . .
H34 H 0.115457 -0.196863 0.350803 0.060 Uiso 1 1 calc R U . . .
C35 C 0.1550(2) -0.08725(14) 0.44009(14) 0.0374(6) Uani 1 1 d . U . . .
H35 H 0.071001 -0.074471 0.427719 0.045 Uiso 1 1 calc R U . . .
C36 C 0.4461(4) -0.2237(3) 0.3068(3) 0.0542(11) Uani 0.6667 1 d . U P A 1
H36A H 0.405887 -0.192680 0.276307 0.081 Uiso 0.6667 1 calc R U P A 1
H36B H 0.469393 -0.271357 0.270222 0.081 Uiso 0.6667 1 calc R U P A 1
H36C H 0.525692 -0.189015 0.345015 0.081 Uiso 0.6667 1 calc R U P A 1
C37 C 0.3516(5) -0.2510(3) 0.3501(3) 0.0516(10) Uani 0.6667 1 d . U P A 1
C38 C 0.2250(5) -0.3138(4) 0.2926(4) 0.0677(16) Uani 0.6667 1 d . U P A 1
H38A H 0.162831 -0.326366 0.324160 0.102 Uiso 0.6667 1 calc R U P A 1
H38B H 0.250778 -0.364069 0.262670 0.102 Uiso 0.6667 1 calc R U P A 1
H38C H 0.183145 -0.289998 0.255288 0.102 Uiso 0.6667 1 calc R U P A 1
C39 C 0.4164(3) -0.2982(2) 0.4030(2) 0.0731(9) Uani 1 1 d . U . . .
H39A H 0.497404 -0.263180 0.439423 0.110 Uiso 0.6667 1 calc R U P A 1
H39B H 0.437168 -0.347982 0.368308 0.110 Uiso 0.6667 1 calc R U P A 1
H39C H 0.354551 -0.312702 0.433979 0.110 Uiso 0.6667 1 calc R U P A 1
H39D H 0.494151 -0.255952 0.412445 0.110 Uiso 0.3333 1 calc R U P A 2
H39E H 0.426393 -0.349641 0.365113 0.110 Uiso 0.3333 1 calc R U P A 2
H39F H 0.407248 -0.305735 0.453471 0.110 Uiso 0.3333 1 calc R U P A 2
C40 C 0.1731(3) 0.0833(2) 0.27102(18) 0.0677(9) Uani 1 1 d . . . . .
H40A H 0.197173 0.073923 0.219175 0.102 Uiso 1 1 calc R U . . .
H40B H 0.085083 0.096327 0.268054 0.102 Uiso 1 1 calc R U . . .
H40C H 0.173218 0.033989 0.285141 0.102 Uiso 1 1 calc R U . . .
C41 C 0.4084(4) 0.1320(3) 0.3337(2) 0.0795(11) Uani 1 1 d . . . . .
H41A H 0.408299 0.082217 0.346943 0.119 Uiso 1 1 calc R U . . .
H41B H 0.477232 0.176117 0.372588 0.119 Uiso 1 1 calc R U . . .
H41C H 0.425707 0.122204 0.280202 0.119 Uiso 1 1 calc R U . . .
C42 C 0.2675(5) 0.2297(2) 0.3125(2) 0.0904(14) Uani 1 1 d . . . . .
H42A H 0.293145 0.220856 0.261135 0.136 Uiso 1 1 calc R U . . .
H42B H 0.327254 0.277366 0.353160 0.136 Uiso 1 1 calc R U . . .
H42C H 0.177145 0.238985 0.307783 0.136 Uiso 1 1 calc R U . . .
C43 C 0.2753(3) 0.15610(16) 0.33605(15) 0.0428(6) Uani 1 1 d . . . . .
C44 C 0.8440(5) 0.5855(3) 0.7477(4) 0.1120(18) Uani 1 1 d . . . . .
H44A H 0.883512 0.642482 0.779896 0.168 Uiso 1 1 calc R U . . .
H44B H 0.829037 0.579190 0.691005 0.168 Uiso 1 1 calc R U . . .
H44C H 0.903534 0.550252 0.758485 0.168 Uiso 1 1 calc R U . . .
C45 C 0.7134(4) 0.56177(18) 0.7688(2) 0.0669(10) Uani 1 1 d . . . . .
C46 C 0.7070(3) 0.52912(19) 0.8270(2) 0.0611(8) Uani 1 1 d . . . . .
H46 H 0.786118 0.521146 0.854571 0.073 Uiso 1 1 calc R U . . .
C47 C 0.5978(4) 0.5718(2) 0.7290(2) 0.0735(10) Uani 1 1 d . . . . .
H47 H 0.600791 0.594059 0.687672 0.088 Uiso 1 1 calc R U . . .
C48 C 0.4755(3) 0.55072(17) 0.74672(19) 0.0553(8) Uani 1 1 d . . . . .
C49 C 0.4734(2) 0.51890(14) 0.80771(15) 0.0369(6) Uani 1 1 d . . . . .
C50 C 0.5891(3) 0.50678(17) 0.84804(17) 0.0481(7) Uani 1 1 d . . . . .
C51 C 0.5885(4) 0.4692(3) 0.9116(2) 0.0841(12) Uani 1 1 d . . . . .
H51A H 0.662355 0.440855 0.913835 0.126 Uiso 1 1 calc R U . . .
H51B H 0.505506 0.430094 0.899308 0.126 Uiso 1 1 calc R U . . .
H51C H 0.597211 0.511941 0.963258 0.126 Uiso 1 1 calc R U . . .
C52 C 0.3507(4) 0.5596(3) 0.7004(3) 0.0948(13) Uani 1 1 d . . . . .
H52A H 0.371129 0.598016 0.672891 0.142 Uiso 1 1 calc R U . . .
H52B H 0.293580 0.580126 0.736839 0.142 Uiso 1 1 calc R U . . .
H52C H 0.305594 0.506386 0.661115 0.142 Uiso 1 1 calc R U . . .
C53 C 0.2967(3) 0.19916(15) 0.83224(14) 0.0400(6) Uani 1 1 d . U . . .
H53 H 0.370181 0.228196 0.821203 0.048 Uiso 1 1 calc R U . . .
C54 C 0.1961(2) 0.14745(14) 0.76927(14) 0.0344(5) Uani 1 1 d . U . . .
C55 C 0.0918(3) 0.10640(17) 0.78813(16) 0.0455(6) Uani 1 1 d . U . . .
H55 H 0.021366 0.071043 0.746572 0.055 Uiso 1 1 calc R U . . .
C56 C 0.0878(3) 0.1157(2) 0.86620(17) 0.0560(7) Uani 1 1 d . U . . .
H56 H 0.015088 0.085878 0.877147 0.067 Uiso 1 1 calc R U . . .
C57 C 0.2914(3) 0.20889(17) 0.91019(15) 0.0466(6) Uani 1 1 d . U . . .
H57 H 0.361116 0.244984 0.951777 0.056 Uiso 1 1 calc R U . . .
C58 C 0.1876(3) 0.1676(2) 0.92950(16) 0.0543(7) Uani 1 1 d . U . . .
C59 C 0.1807(4) 0.1776(3) 1.01576(19) 0.0790(10) Uani 1 1 d . U . . .
C60 C 0.2220(2) -0.01003(14) 0.66580(13) 0.0317(5) Uani 1 1 d . U . . .
C61 C 0.1302(2) -0.08227(15) 0.63469(16) 0.0394(6) Uani 1 1 d . U . . .
H61 H 0.062415 -0.090471 0.589733 0.047 Uiso 1 1 calc R U . . .
C62 C 0.3220(3) -0.00118(16) 0.73049(15) 0.0395(6) Uani 1 1 d . U . . .
H62 H 0.388590 0.046920 0.751914 0.047 Uiso 1 1 calc R U . . .
C63 C 0.3251(3) -0.06156(17) 0.76360(17) 0.0458(6) Uani 1 1 d . U . . .
H63 H 0.393631 -0.053661 0.808088 0.055 Uiso 1 1 calc R U . . .
C64 C 0.1352(3) -0.14286(17) 0.66774(18) 0.0488(6) Uani 1 1 d . U . . .
H64 H 0.071131 -0.192091 0.644488 0.059 Uiso 1 1 calc R U . . .
C65 C 0.2312(3) -0.13377(18) 0.73402(19) 0.0503(6) Uani 1 1 d . U . . .
C66 C 0.2308(3) -0.1962(2) 0.7768(2) 0.0716(8) Uani 1 1 d . U . . .
C72 C 0.3683(3) -0.2123(3) 0.7978(3) 0.0835(11) Uani 1 1 d . U . . .
H72A H 0.399929 -0.234697 0.748824 0.125 Uiso 1 1 calc R U . . .
H72B H 0.365609 -0.251444 0.826044 0.125 Uiso 1 1 calc R U . . .
H72C H 0.428034 -0.161104 0.832049 0.125 Uiso 1 1 calc R U . . .
B1 B 0.0987(3) 0.43802(19) 0.8793(2) 0.0493(8) Uani 1 1 d . . . . .
C67A C 0.1435(10) -0.2857(6) 0.7099(7) 0.078(2) Uani 0.571(12) 1 d . U P B 1
H67A H 0.052487 -0.280362 0.693661 0.116 Uiso 0.571(12) 1 calc R U P B 1
H67B H 0.144246 -0.328219 0.734051 0.116 Uiso 0.571(12) 1 calc R U P B 1
H67C H 0.183013 -0.300545 0.663067 0.116 Uiso 0.571(12) 1 calc R U P B 1
C68B C 0.1633(11) -0.1764(8) 0.8408(7) 0.088(2) Uani 0.571(12) 1 d . U P B 1
H68A H 0.208846 -0.123692 0.880817 0.132 Uiso 0.571(12) 1 calc R U P B 1
H68B H 0.161876 -0.218709 0.865219 0.132 Uiso 0.571(12) 1 calc R U P B 1
H68C H 0.072772 -0.173113 0.820195 0.132 Uiso 0.571(12) 1 calc R U P B 1
C69A C 0.2010(13) 0.0978(7) 1.0266(5) 0.113(3) Uani 0.5 1 d . U P C 1
H69A H 0.294994 0.096105 1.034049 0.169 Uiso 0.5 1 calc R U P C 1
H69B H 0.152058 0.052067 0.979175 0.169 Uiso 0.5 1 calc R U P C 1
H69C H 0.169111 0.093716 1.073487 0.169 Uiso 0.5 1 calc R U P C 1
C70A C 0.0593(12) 0.2087(8) 1.0333(7) 0.113(3) Uani 0.5 1 d . U P C 1
H70A H 0.067027 0.230410 1.091117 0.169 Uiso 0.5 1 calc R U P C 1
H70B H -0.017614 0.164007 1.009166 0.169 Uiso 0.5 1 calc R U P C 1
H70C H 0.048925 0.252054 1.011066 0.169 Uiso 0.5 1 calc R U P C 1
C71B C 0.3120(18) 0.2474(8) 1.0798(10) 0.085(3) Uani 0.5 1 d . U P C 1
H71A H 0.308721 0.251008 1.134585 0.128 Uiso 0.5 1 calc R U P C 1
H71B H 0.309471 0.300773 1.074370 0.128 Uiso 0.5 1 calc R U P C 1
H71C H 0.393616 0.230638 1.067345 0.128 Uiso 0.5 1 calc R U P C 1
C67B C 0.1351(12) -0.2624(9) 0.7519(10) 0.078(3) Uani 0.429(12) 1 d . U P B 2
H67D H 0.049334 -0.246109 0.748309 0.117 Uiso 0.429(12) 1 calc R U P B 2
H67E H 0.144274 -0.291680 0.789711 0.117 Uiso 0.429(12) 1 calc R U P B 2
H67F H 0.141232 -0.298088 0.699223 0.117 Uiso 0.429(12) 1 calc R U P B 2
C68A C 0.2182(16) -0.1352(10) 0.8732(9) 0.090(3) Uani 0.429(12) 1 d . U P B 2
H68D H 0.293706 -0.089366 0.895689 0.135 Uiso 0.429(12) 1 calc R U P B 2
H68E H 0.217484 -0.168176 0.907744 0.135 Uiso 0.429(12) 1 calc R U P B 2
H68F H 0.136541 -0.114203 0.869330 0.135 Uiso 0.429(12) 1 calc R U P B 2
C69B C 0.0958(12) 0.1086(6) 1.0240(5) 0.103(2) Uani 0.5 1 d . U P C 2
H69D H 0.122189 0.057706 0.996334 0.154 Uiso 0.5 1 calc R U P C 2
H69E H 0.003955 0.106327 1.000600 0.154 Uiso 0.5 1 calc R U P C 2
H69F H 0.104793 0.115585 1.080648 0.154 Uiso 0.5 1 calc R U P C 2
C70B C 0.0945(13) 0.2517(7) 1.0435(7) 0.106(3) Uani 0.5 1 d . U P C 2
H70D H 0.081738 0.259011 1.097578 0.160 Uiso 0.5 1 calc R U P C 2
H70E H 0.008620 0.236391 1.006558 0.160 Uiso 0.5 1 calc R U P C 2
H70F H 0.143045 0.302815 1.042428 0.160 Uiso 0.5 1 calc R U P C 2
C71A C 0.294(2) 0.2196(10) 1.0706(11) 0.105(3) Uani 0.5 1 d . U P C 2
H71D H 0.273299 0.243373 1.122951 0.157 Uiso 0.5 1 calc R U P C 2
H71E H 0.336149 0.263198 1.054516 0.157 Uiso 0.5 1 calc R U P C 2
H71F H 0.354253 0.182269 1.073800 0.157 Uiso 0.5 1 calc R U P C 2
C10 C 0.3089(11) -0.2755(7) 0.3731(7) 0.0685(15) Uani 0.3333 1 d . U P A 2
C19 C 0.1736(12) -0.3434(7) 0.3562(8) 0.095(3) Uani 0.3333 1 d D U P A 2
H19A H 0.189986 -0.398296 0.331989 0.143 Uiso 0.3333 1 calc R U P A 2
H19B H 0.103212 -0.333510 0.319907 0.143 Uiso 0.3333 1 calc R U P A 2
H19C H 0.146901 -0.338863 0.406678 0.143 Uiso 0.3333 1 calc R U P A 2
C17 C 0.2761(15) -0.2933(9) 0.2813(9) 0.085(3) Uani 0.3333 1 d D U P A 2
H17A H 0.347935 -0.263494 0.266501 0.127 Uiso 0.3333 1 calc R U P A 2
H17B H 0.194081 -0.275746 0.266645 0.127 Uiso 0.3333 1 calc R U P A 2
H17C H 0.265811 -0.351970 0.252992 0.127 Uiso 0.3333 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.378(4) . ?
F2 B1 1.353(4) . ?
N1 C13 1.392(3) . ?
N1 C14 1.343(3) . ?
N1 B1 1.568(4) . ?
N2 C9 1.397(3) . ?
N2 C11 1.346(3) . ?
N2 B1 1.551(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.354(6) . ?
C1 C6 1.354(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C4 C5 1.371(4) . ?
C4 C7 1.471(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(4) . ?
C7 C11 1.410(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(3) . ?
C9 C12 1.397(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(3) . ?
C12 C49 1.491(3) . ?
C13 C16 1.410(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.412(3) . ?
C15 C16 1.380(3) . ?
C15 C18 1.490(3) . ?
C16 H16 0.9500 . ?
C18 C26 1.430(3) . ?
C18 C27 1.378(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.367(3) . ?
C20 C26 1.412(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.416(3) . ?
C22 C24 1.374(3) . ?
C22 C43 1.536(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.425(3) . ?
C25 C26 1.420(3) . ?
C25 C29 1.431(3) . ?
C27 C28 1.438(3) . ?
C27 C54 1.490(3) . ?
C28 C29 1.381(3) . ?
C28 C60 1.490(3) . ?
C29 C30 1.500(3) . ?
C30 C31 1.380(3) . ?
C30 C35 1.381(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(4) . ?
C33 C34 1.384(4) . ?
C33 C37 1.554(5) . ?
C33 C10 1.609(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(3) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C37 1.479(7) . ?
C37 C38 1.583(7) . ?
C37 C39 1.589(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 H39D 0.9800 . ?
C39 H39E 0.9800 . ?
C39 H39F 0.9800 . ?
C39 C10 1.339(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C43 1.566(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C43 1.518(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C43 1.496(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C45 1.520(5) . ?
C45 C46 1.356(5) . ?
C45 C47 1.373(5) . ?
C46 H46 0.9500 . ?
C46 C50 1.393(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.402(5) . ?
C48 C49 1.389(4) . ?
C48 C52 1.493(5) . ?
C49 C50 1.393(4) . ?
C50 C51 1.499(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.394(3) . ?
C53 C57 1.377(4) . ?
C54 C55 1.377(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(4) . ?
C56 H56 0.9500 . ?
C56 C58 1.393(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.380(4) . ?
C58 C59 1.529(4) . ?
C59 C69A 1.519(12) . ?
C59 C70A 1.495(14) . ?
C59 C71B 1.698(14) . ?
C59 C69B 1.470(10) . ?
C59 C70B 1.682(14) . ?
C59 C71A 1.368(17) . ?
C60 C61 1.381(3) . ?
C60 C62 1.395(3) . ?
C61 H61 0.9500 . ?
C61 C64 1.382(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.378(4) . ?
C63 H63 0.9500 . ?
C63 C65 1.392(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.389(4) . ?
C65 C66 1.532(4) . ?
C66 C72 1.521(5) . ?
C66 C67A 1.687(11) . ?
C66 C68B 1.428(10) . ?
C66 C67B 1.334(13) . ?
C66 C68A 1.773(15) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C68B H68A 0.9800 . ?
C68B H68B 0.9800 . ?
C68B H68C 0.9800 . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C71B H71A 0.9800 . ?
C71B H71B 0.9800 . ?
C71B H71C 0.9800 . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C10 C19 1.647(17) . ?
C10 C17 1.56(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 N1 B1 125.2(2) . . ?
C14 N1 C13 107.27(19) . . ?
C14 N1 B1 127.5(2) . . ?
C9 N2 B1 126.3(2) . . ?
C11 N2 C9 107.1(2) . . ?
C11 N2 B1 126.4(2) . . ?
C2 C1 H1 120.4 . . ?
C6 C1 H1 120.4 . . ?
C6 C1 C2 119.3(3) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.7(4) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C7 120.4(3) . . ?
C5 C4 C3 117.3(3) . . ?
C5 C4 C7 122.2(3) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 120.7(4) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C4 127.8(2) . . ?
C8 C7 C11 105.8(2) . . ?
C11 C7 C4 126.4(2) . . ?
C7 C8 H8 126.0 . . ?
C7 C8 C9 108.0(2) . . ?
C9 C8 H8 126.0 . . ?
N2 C9 C8 108.3(2) . . ?
C12 C9 N2 120.7(2) . . ?
C12 C9 C8 130.9(2) . . ?
N2 C11 C7 110.8(2) . . ?
N2 C11 H11 124.6 . . ?
C7 C11 H11 124.6 . . ?
C9 C12 C49 120.6(2) . . ?
C13 C12 C9 120.0(2) . . ?
C13 C12 C49 119.3(2) . . ?
N1 C13 C16 108.0(2) . . ?
C12 C13 N1 121.9(2) . . ?
C12 C13 C16 130.0(2) . . ?
N1 C14 H14 124.6 . . ?
N1 C14 C15 110.8(2) . . ?
C15 C14 H14 124.6 . . ?
C14 C15 C18 128.2(2) . . ?
C16 C15 C14 105.8(2) . . ?
C16 C15 C18 125.6(2) . . ?
C13 C16 H16 126.0 . . ?
C15 C16 C13 108.1(2) . . ?
C15 C16 H16 126.0 . . ?
C26 C18 C15 119.4(2) . . ?
C27 C18 C15 120.0(2) . . ?
C27 C18 C26 120.3(2) . . ?
C21 C20 H20 119.2 . . ?
C21 C20 C26 121.7(2) . . ?
C26 C20 H20 119.2 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.7(2) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C43 122.6(2) . . ?
C24 C22 C21 117.2(2) . . ?
C24 C22 C43 120.2(2) . . ?
C22 C24 H24 118.7 . . ?
C22 C24 C25 122.6(2) . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C29 121.3(2) . . ?
C26 C25 C24 118.9(2) . . ?
C26 C25 C29 119.6(2) . . ?
C20 C26 C18 123.0(2) . . ?
C20 C26 C25 117.6(2) . . ?
C25 C26 C18 119.4(2) . . ?
C18 C27 C28 120.3(2) . . ?
C18 C27 C54 120.5(2) . . ?
C28 C27 C54 119.2(2) . . ?
C27 C28 C60 119.30(19) . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 C60 120.3(2) . . ?
C25 C29 C30 119.52(19) . . ?
C28 C29 C25 120.0(2) . . ?
C28 C29 C30 120.3(2) . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 C35 118.0(2) . . ?
C35 C30 C29 122.1(2) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.4(2) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(2) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C37 117.7(3) . . ?
C32 C33 C10 122.3(4) . . ?
C34 C33 C32 116.9(2) . . ?
C34 C33 C37 124.7(3) . . ?
C34 C33 C10 116.2(4) . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C35 121.8(2) . . ?
C35 C34 H34 119.1 . . ?
C30 C35 C34 120.3(2) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
C33 C37 C38 107.8(4) . . ?
C33 C37 C39 106.0(3) . . ?
C36 C37 C33 113.9(4) . . ?
C36 C37 C38 113.0(5) . . ?
C36 C37 C39 110.6(4) . . ?
C38 C37 C39 105.0(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H39D C39 H39E 109.5 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?
C10 C39 H39D 109.5 . . ?
C10 C39 H39E 109.5 . . ?
C10 C39 H39F 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C40 H40A 109.5 . . ?
C43 C40 H40B 109.5 . . ?
C43 C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C41 H41A 109.5 . . ?
C43 C41 H41B 109.5 . . ?
C43 C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
C22 C43 C40 109.3(2) . . ?
C41 C43 C22 110.1(2) . . ?
C41 C43 C40 105.6(3) . . ?
C42 C43 C22 112.7(2) . . ?
C42 C43 C40 106.9(3) . . ?
C42 C43 C41 111.9(3) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
C46 C45 C44 121.2(4) . . ?
C46 C45 C47 117.7(3) . . ?
C47 C45 C44 121.1(4) . . ?
C45 C46 H46 118.6 . . ?
C45 C46 C50 122.7(3) . . ?
C50 C46 H46 118.6 . . ?
C45 C47 H47 118.6 . . ?
C45 C47 C48 122.8(3) . . ?
C48 C47 H47 118.6 . . ?
C47 C48 C52 121.6(3) . . ?
C49 C48 C47 117.7(3) . . ?
C49 C48 C52 120.7(3) . . ?
C48 C49 C12 120.0(2) . . ?
C48 C49 C50 120.6(2) . . ?
C50 C49 C12 119.4(2) . . ?
C46 C50 C49 118.5(3) . . ?
C46 C50 C51 120.0(3) . . ?
C49 C50 C51 121.5(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 H53 119.4 . . ?
C57 C53 H53 119.4 . . ?
C57 C53 C54 121.2(2) . . ?
C53 C54 C27 121.5(2) . . ?
C55 C54 C27 121.1(2) . . ?
C55 C54 C53 117.4(2) . . ?
C54 C55 H55 119.4 . . ?
C54 C55 C56 121.2(2) . . ?
C56 C55 H55 119.4 . . ?
C55 C56 H56 119.1 . . ?
C55 C56 C58 121.8(3) . . ?
C58 C56 H56 119.1 . . ?
C53 C57 H57 119.1 . . ?
C53 C57 C58 121.8(3) . . ?
C58 C57 H57 119.1 . . ?
C56 C58 C59 121.0(3) . . ?
C57 C58 C56 116.7(2) . . ?
C57 C58 C59 122.3(3) . . ?
C58 C59 C71B 110.4(7) . . ?
C58 C59 C70B 105.2(5) . . ?
C69A C59 C58 106.3(5) . . ?
C69A C59 C71B 104.0(8) . . ?
C70A C59 C58 109.2(6) . . ?
C70A C59 C69A 119.2(8) . . ?
C70A C59 C71B 107.5(8) . . ?
C69B C59 C58 113.8(4) . . ?
C69B C59 C70B 101.1(7) . . ?
C71A C59 C58 114.6(9) . . ?
C71A C59 C69B 122.0(10) . . ?
C71A C59 C70B 95.3(10) . . ?
C61 C60 C28 121.8(2) . . ?
C61 C60 C62 117.7(2) . . ?
C62 C60 C28 120.5(2) . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C64 121.2(2) . . ?
C64 C61 H61 119.4 . . ?
C60 C62 H62 119.7 . . ?
C63 C62 C60 120.6(2) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 118.9 . . ?
C62 C63 C65 122.2(3) . . ?
C65 C63 H63 118.9 . . ?
C61 C64 H64 119.1 . . ?
C61 C64 C65 121.8(3) . . ?
C65 C64 H64 119.1 . . ?
C63 C65 C66 120.6(3) . . ?
C64 C65 C63 116.4(2) . . ?
C64 C65 C66 122.8(3) . . ?
C65 C66 C67A 106.7(4) . . ?
C65 C66 C68A 100.8(5) . . ?
C72 C66 C65 111.2(3) . . ?
C72 C66 C67A 104.5(5) . . ?
C72 C66 C68A 98.9(6) . . ?
C68B C66 C65 111.8(5) . . ?
C68B C66 C72 115.7(5) . . ?
C68B C66 C67A 106.2(6) . . ?
C67B C66 C65 120.6(6) . . ?
C67B C66 C72 114.3(6) . . ?
C67B C66 C68A 107.7(7) . . ?
C66 C72 H72A 109.5 . . ?
C66 C72 H72B 109.5 . . ?
C66 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
F1 B1 N1 109.8(2) . . ?
F1 B1 N2 110.3(2) . . ?
F2 B1 F1 110.0(3) . . ?
F2 B1 N1 111.0(2) . . ?
F2 B1 N2 110.4(3) . . ?
N2 B1 N1 105.3(2) . . ?
C66 C67A H67A 109.5 . . ?
C66 C67A H67B 109.5 . . ?
C66 C67A H67C 109.5 . . ?
H67A C67A H67B 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
C66 C68B H68A 109.5 . . ?
C66 C68B H68B 109.5 . . ?
C66 C68B H68C 109.5 . . ?
H68A C68B H68B 109.5 . . ?
H68A C68B H68C 109.5 . . ?
H68B C68B H68C 109.5 . . ?
C59 C69A H69A 109.5 . . ?
C59 C69A H69B 109.5 . . ?
C59 C69A H69C 109.5 . . ?
H69A C69A H69B 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C59 C70A H70A 109.5 . . ?
C59 C70A H70B 109.5 . . ?
C59 C70A H70C 109.5 . . ?
H70A C70A H70B 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C59 C71B H71A 109.5 . . ?
C59 C71B H71B 109.5 . . ?
C59 C71B H71C 109.5 . . ?
H71A C71B H71B 109.5 . . ?
H71A C71B H71C 109.5 . . ?
H71B C71B H71C 109.5 . . ?
C66 C67B H67D 109.5 . . ?
C66 C67B H67E 109.5 . . ?
C66 C67B H67F 109.5 . . ?
H67D C67B H67E 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
C66 C68A H68D 109.5 . . ?
C66 C68A H68E 109.5 . . ?
C66 C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C59 C69B H69D 109.5 . . ?
C59 C69B H69E 109.5 . . ?
C59 C69B H69F 109.5 . . ?
H69D C69B H69E 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C59 C70B H70D 109.5 . . ?
C59 C70B H70E 109.5 . . ?
C59 C70B H70F 109.5 . . ?
H70D C70B H70E 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C59 C71A H71D 109.5 . . ?
C59 C71A H71E 109.5 . . ?
C59 C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C33 C10 C19 118.8(8) . . ?
C39 C10 C33 116.4(7) . . ?
C39 C10 C19 112.3(10) . . ?
C39 C10 C17 117.4(10) . . ?
C17 C10 C33 102.1(10) . . ?
C17 C10 C19 85.4(8) . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C13 C16 C15 -1.1(3) . . . . ?
N1 C14 C15 C16 0.7(3) . . . . ?
N1 C14 C15 C18 174.9(2) . . . . ?
N2 C9 C12 C13 1.0(4) . . . . ?
N2 C9 C12 C49 -177.3(2) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C2 C1 C6 C5 0.8(7) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C2 C3 C4 C7 -178.8(3) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C3 C4 C7 C8 18.3(4) . . . . ?
C3 C4 C7 C11 -163.3(3) . . . . ?
C4 C5 C6 C1 -0.4(6) . . . . ?
C4 C7 C8 C9 179.2(3) . . . . ?
C4 C7 C11 N2 -179.3(2) . . . . ?
C5 C4 C7 C8 -161.1(3) . . . . ?
C5 C4 C7 C11 17.4(4) . . . . ?
C6 C1 C2 C3 -0.4(7) . . . . ?
C7 C4 C5 C6 179.1(3) . . . . ?
C7 C8 C9 N2 -0.4(3) . . . . ?
C7 C8 C9 C12 178.1(3) . . . . ?
C8 C7 C11 N2 -0.6(3) . . . . ?
C8 C9 C12 C13 -177.3(3) . . . . ?
C8 C9 C12 C49 4.4(4) . . . . ?
C9 N2 C11 C7 0.4(3) . . . . ?
C9 N2 B1 F1 110.7(3) . . . . ?
C9 N2 B1 F2 -127.6(3) . . . . ?
C9 N2 B1 N1 -7.7(4) . . . . ?
C9 C12 C13 N1 -4.4(4) . . . . ?
C9 C12 C13 C16 178.2(2) . . . . ?
C9 C12 C49 C48 -92.5(3) . . . . ?
C9 C12 C49 C50 89.8(3) . . . . ?
C11 N2 C9 C8 0.0(3) . . . . ?
C11 N2 C9 C12 -178.7(2) . . . . ?
C11 N2 B1 F1 -64.1(3) . . . . ?
C11 N2 B1 F2 57.7(4) . . . . ?
C11 N2 B1 N1 177.6(2) . . . . ?
C11 C7 C8 C9 0.6(3) . . . . ?
C12 C13 C16 C15 176.5(2) . . . . ?
C12 C49 C50 C46 179.2(2) . . . . ?
C12 C49 C50 C51 0.4(4) . . . . ?
C13 N1 C14 C15 -1.5(3) . . . . ?
C13 N1 B1 F1 -114.5(3) . . . . ?
C13 N1 B1 F2 123.7(3) . . . . ?
C13 N1 B1 N2 4.2(4) . . . . ?
C13 C12 C49 C48 89.2(3) . . . . ?
C13 C12 C49 C50 -88.5(3) . . . . ?
C14 N1 C13 C12 -176.3(2) . . . . ?
C14 N1 C13 C16 1.6(3) . . . . ?
C14 N1 B1 F1 62.6(3) . . . . ?
C14 N1 B1 F2 -59.2(4) . . . . ?
C14 N1 B1 N2 -178.7(2) . . . . ?
C14 C15 C16 C13 0.3(3) . . . . ?
C14 C15 C18 C26 132.6(3) . . . . ?
C14 C15 C18 C27 -54.0(3) . . . . ?
C15 C18 C26 C20 -8.4(3) . . . . ?
C15 C18 C26 C25 170.4(2) . . . . ?
C15 C18 C27 C28 -172.4(2) . . . . ?
C15 C18 C27 C54 6.3(3) . . . . ?
C16 C15 C18 C26 -54.4(3) . . . . ?
C16 C15 C18 C27 119.1(3) . . . . ?
C18 C15 C16 C13 -174.1(2) . . . . ?
C18 C27 C28 C29 1.0(3) . . . . ?
C18 C27 C28 C60 178.2(2) . . . . ?
C18 C27 C54 C53 -65.3(3) . . . . ?
C18 C27 C54 C55 115.8(3) . . . . ?
C20 C21 C22 C24 4.1(4) . . . . ?
C20 C21 C22 C43 -174.8(2) . . . . ?
C21 C20 C26 C18 173.8(2) . . . . ?
C21 C20 C26 C25 -5.1(4) . . . . ?
C21 C22 C24 C25 -3.2(3) . . . . ?
C21 C22 C43 C40 -121.9(3) . . . . ?
C21 C22 C43 C41 122.5(3) . . . . ?
C21 C22 C43 C42 -3.2(4) . . . . ?
C22 C24 C25 C26 -1.7(3) . . . . ?
C22 C24 C25 C29 -177.8(2) . . . . ?
C24 C22 C43 C40 59.3(3) . . . . ?
C24 C22 C43 C41 -56.4(3) . . . . ?
C24 C22 C43 C42 177.9(3) . . . . ?
C24 C25 C26 C18 -173.2(2) . . . . ?
C24 C25 C26 C20 5.7(3) . . . . ?
C24 C25 C29 C28 175.0(2) . . . . ?
C24 C25 C29 C30 -0.4(3) . . . . ?
C25 C29 C30 C31 106.1(3) . . . . ?
C25 C29 C30 C35 -73.9(3) . . . . ?
C26 C18 C27 C28 1.0(3) . . . . ?
C26 C18 C27 C54 179.7(2) . . . . ?
C26 C20 C21 C22 0.1(4) . . . . ?
C26 C25 C29 C28 -1.1(3) . . . . ?
C26 C25 C29 C30 -176.51(19) . . . . ?
C27 C18 C26 C20 178.2(2) . . . . ?
C27 C18 C26 C25 -3.0(3) . . . . ?
C27 C28 C29 C25 -0.9(3) . . . . ?
C27 C28 C29 C30 174.43(19) . . . . ?
C27 C28 C60 C61 120.1(2) . . . . ?
C27 C28 C60 C62 -58.5(3) . . . . ?
C27 C54 C55 C56 178.5(3) . . . . ?
C28 C27 C54 C53 113.5(3) . . . . ?
C28 C27 C54 C55 -65.5(3) . . . . ?
C28 C29 C30 C31 -69.3(3) . . . . ?
C28 C29 C30 C35 110.8(3) . . . . ?
C28 C60 C61 C64 -177.0(2) . . . . ?
C28 C60 C62 C63 176.2(2) . . . . ?
C29 C25 C26 C18 3.0(3) . . . . ?
C29 C25 C26 C20 -178.0(2) . . . . ?
C29 C28 C60 C61 -62.7(3) . . . . ?
C29 C28 C60 C62 118.6(2) . . . . ?
C29 C30 C31 C32 -178.7(2) . . . . ?
C29 C30 C35 C34 179.7(2) . . . . ?
C30 C31 C32 C33 -0.3(5) . . . . ?
C31 C30 C35 C34 -0.3(4) . . . . ?
C31 C32 C33 C34 -1.5(5) . . . . ?
C31 C32 C33 C37 169.0(3) . . . . ?
C31 C32 C33 C10 -156.4(7) . . . . ?
C32 C33 C34 C35 2.5(5) . . . . ?
C32 C33 C37 C36 -65.6(5) . . . . ?
C32 C33 C37 C38 168.2(4) . . . . ?
C32 C33 C37 C39 56.2(5) . . . . ?
C32 C33 C10 C39 -8.6(13) . . . . ?
C32 C33 C10 C19 130.7(8) . . . . ?
C32 C33 C10 C17 -137.8(7) . . . . ?
C33 C34 C35 C30 -1.6(5) . . . . ?
C34 C33 C37 C36 104.1(4) . . . . ?
C34 C33 C37 C38 -22.1(6) . . . . ?
C34 C33 C37 C39 -134.1(4) . . . . ?
C34 C33 C10 C39 -163.6(8) . . . . ?
C34 C33 C10 C19 -24.3(12) . . . . ?
C34 C33 C10 C17 67.1(10) . . . . ?
C35 C30 C31 C32 1.2(4) . . . . ?
C37 C33 C34 C35 -167.3(4) . . . . ?
C43 C22 C24 C25 175.7(2) . . . . ?
C44 C45 C46 C50 179.9(3) . . . . ?
C44 C45 C47 C48 -180.0(3) . . . . ?
C45 C46 C50 C49 -0.3(5) . . . . ?
C45 C46 C50 C51 178.5(3) . . . . ?
C45 C47 C48 C49 0.5(5) . . . . ?
C45 C47 C48 C52 -177.8(4) . . . . ?
C46 C45 C47 C48 0.7(5) . . . . ?
C47 C45 C46 C50 -0.8(5) . . . . ?
C47 C48 C49 C12 -179.2(3) . . . . ?
C47 C48 C49 C50 -1.6(4) . . . . ?
C48 C49 C50 C46 1.5(4) . . . . ?
C48 C49 C50 C51 -177.3(3) . . . . ?
C49 C12 C13 N1 173.9(2) . . . . ?
C49 C12 C13 C16 -3.5(4) . . . . ?
C52 C48 C49 C12 -1.0(4) . . . . ?
C52 C48 C49 C50 176.7(3) . . . . ?
C53 C54 C55 C56 -0.5(4) . . . . ?
C53 C57 C58 C56 -0.2(5) . . . . ?
C53 C57 C58 C59 179.8(3) . . . . ?
C54 C27 C28 C29 -177.7(2) . . . . ?
C54 C27 C28 C60 -0.6(3) . . . . ?
C54 C53 C57 C58 0.6(4) . . . . ?
C54 C55 C56 C58 0.9(5) . . . . ?
C55 C56 C58 C57 -0.6(5) . . . . ?
C55 C56 C58 C59 179.5(3) . . . . ?
C56 C58 C59 C69A 70.1(7) . . . . ?
C56 C58 C59 C70A -59.7(7) . . . . ?
C56 C58 C59 C71B -177.7(7) . . . . ?
C56 C58 C59 C69B 22.8(8) . . . . ?
C56 C58 C59 C70B -87.0(5) . . . . ?
C56 C58 C59 C71A 169.7(10) . . . . ?
C57 C53 C54 C27 -179.2(2) . . . . ?
C57 C53 C54 C55 -0.2(4) . . . . ?
C57 C58 C59 C69A -109.9(6) . . . . ?
C57 C58 C59 C70A 120.3(6) . . . . ?
C57 C58 C59 C71B 2.4(8) . . . . ?
C57 C58 C59 C69B -157.2(7) . . . . ?
C57 C58 C59 C70B 93.0(5) . . . . ?
C57 C58 C59 C71A -10.2(11) . . . . ?
C60 C28 C29 C25 -178.1(2) . . . . ?
C60 C28 C29 C30 -2.7(3) . . . . ?
C60 C61 C64 C65 0.7(4) . . . . ?
C60 C62 C63 C65 0.9(4) . . . . ?
C61 C60 C62 C63 -2.5(4) . . . . ?
C61 C64 C65 C63 -2.3(4) . . . . ?
C61 C64 C65 C66 173.7(3) . . . . ?
C62 C60 C61 C64 1.7(4) . . . . ?
C62 C63 C65 C64 1.5(4) . . . . ?
C62 C63 C65 C66 -174.6(3) . . . . ?
C63 C65 C66 C72 -47.2(5) . . . . ?
C63 C65 C66 C67A -160.6(4) . . . . ?
C63 C65 C66 C68B 83.7(7) . . . . ?
C63 C65 C66 C67B 175.0(9) . . . . ?
C63 C65 C66 C68A 56.8(6) . . . . ?
C64 C65 C66 C72 137.0(4) . . . . ?
C64 C65 C66 C67A 23.6(5) . . . . ?
C64 C65 C66 C68B -92.1(7) . . . . ?
C64 C65 C66 C67B -0.9(10) . . . . ?
C64 C65 C66 C68A -119.0(6) . . . . ?
B1 N1 C13 C12 1.3(4) . . . . ?
B1 N1 C13 C16 179.2(2) . . . . ?
B1 N1 C14 C15 -179.0(2) . . . . ?
B1 N2 C9 C8 -175.5(3) . . . . ?
B1 N2 C9 C12 5.8(4) . . . . ?
B1 N2 C11 C7 175.9(3) . . . . ?
C10 C33 C34 C35 158.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
