# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1f
_audit_block_doi                 10.5517/ccdc.csd.cc29198y
_database_code_depnum_ccdc_archive 'CCDC 2116409'
loop_
_audit_author_name
_audit_author_address
'Changjiang Yu'
;Anhui Normal University
China
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2021-10-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r1)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H31 B2 N3 O2'
_chemical_formula_sum            'C34 H31 B2 N3 O2'
_chemical_formula_weight         535.24
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.5820(5)
_cell_length_b                   43.689(2)
_cell_length_c                   15.6237(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.164(3)
_cell_angle_gamma                90
_cell_volume                     6540.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9588
_cell_measurement_temperature    293
_cell_measurement_theta_max      71.06
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.7654
_exptl_absorpt_correction_T_min  0.5326
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            109854
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.292
_diffrn_reflns_theta_min         2.828
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.970
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                22183
_reflns_number_total             25164
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 9284 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.27(8)
_refine_ls_extinction_coef       0.00057(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1443
_refine_ls_number_reflns         25164
_refine_ls_number_restraints     690
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1360P)²+1.9049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2108
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.808(2) 0.192(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C5AA) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C29A) \\sim Ueq,
Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C2AA) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C4AA) \\sim Ueq, Uanis(C7AA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C2AA) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C17A)
\\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C1AA) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C34A) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C5AA) \\sim Ueq,
Uanis(C32A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C30A) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C22B) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C7AA) \\sim Ueq, Uanis(C19B)
\\sim Ueq, Uanis(C18B) \\sim Ueq, Uanis(C17B) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C23D) \\sim Ueq, Uanis(C28D) \\sim Ueq, Uanis(C27D) \\sim Ueq,
Uanis(C26D) \\sim Ueq, Uanis(C25D) \\sim Ueq, Uanis(C24D) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C21C) \\sim Ueq, Uanis(C20C) \\sim Ueq, Uanis(C4AA) \\sim Ueq,
Uanis(C0AA) \\sim Ueq, Uanis(C17C) \\sim Ueq, Uanis(C22C) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 C29D, C30D, C31D, C32D, C33D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Secondary CH2 refined with riding coordinates:
 C6D(H6DA,H6DB), C7B(H7BA,H7BB), C7C(H7CA,H7CB), C8A(H8AA,H8AB)
6.b Aromatic/amide H refined with riding coordinates:
 C9D(H9D), C12D(H12D), C13D(H13D), C14D(H14D), C15D(H15D), C18D(H18D),
 C19D(H19D), C20D(H20D), C21D(H21D), C22D(H22D), C24D(H24D), C25D(H25D),
 C26D(H26D), C27D(H27D), C28D(H28D), C30D(H30D), C31D(H31D), C32D(H32D),
 C33D(H33D), C6A(H6A), C6B(H6B), C6C(H6C), C12A(H12A), C12B(H12B), C12C(H12C),
 C13A(H13A), C13B(H13B), C13C(H13C), C14A(H14A), C14B(H14B), C14C(H14C),
 C15A(H15A), C15B(H15B), C15C(H15C), C17C(H17C), C18A(H18A), C18B(H18B),
 C19B(H19B), C20C(H20C), C21C(H21C), C22A(H22A), C22B(H22B), C24B(H24B),
 C25B(H25B), C26B(H26B), C27B(H27B), C28B(H28B), C24C(H24C), C25C(H25C),
 C26C(H26C), C27C(H27C), C28A(H28A), C27A(H27A), C26A(H26A), C25A(H25A),
 C24A(H24A), C28C(H28C), C30B(H30B), C30C(H30C), C31B(H31B), C31C(H31C),
 C32B(H32B), C32C(H32C), C33B(H33B), C33C(H33C), C34A(H34A), C5AA(H5AA),
 C32A(H32A), C31A(H31A), C30A(H30A), C34B(H34B), C34C(H34C), C0AA(H0AA),
 C2AA(H2AA), C2(H2), C1AA(H1AD), C1(H1), C4AA(H4AA), C6AA(H6AA), C7AA(H7AA)
6.c Fitted hexagon refined as free rotating group:
 C18D(C19D,C20D,C21D,C22D,C17D), C24B(C25B,C26B,C27B,C28B,C23B), C28A(C27A,
 C26A,C25A,C24A,C23A), C34A(C5AA,C32A,C31A,C30A,C29A)
6.d Idealised Me refined as rotating group:
 C1D(H1DA,H1DB,H1DC), C5D(H5DA,H5DB,H5DC), C7D(H7DA,H7DB,H7DC), C1A(H1AA,H1AB,
 H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C7A(H7AB,H7AC,H7AD), C8C(H8CA,
 H8CB,H8CC), C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,H9BC), C9C(H9CA,H9CB,H9CC),
 C3AA(H3AA,H3AB,H3AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.6740(4) 0.39014(9) 0.0184(3) 0.0480(9) Uani 1 1 d . U . . .
O2 O 1.4904(5) 0.30658(9) 0.0472(3) 0.0490(9) Uani 1 1 d . U . . .
O3 O 1.1807(5) 0.30585(9) 0.5444(3) 0.0496(9) Uani 1 1 d . U . . .
O4 O 0.9928(5) 0.38889(9) 0.5223(3) 0.0518(10) Uani 1 1 d . U . . .
O5 O -0.4848(4) 0.69991(8) 1.1490(3) 0.0418(8) Uani 1 1 d . U . . .
O6 O -0.6626(4) 0.61603(9) 1.1741(3) 0.0466(9) Uani 1 1 d . U . . .
O7 O 0.0134(4) 0.61703(9) 0.6711(3) 0.0525(10) Uani 1 1 d . U . . .
O8 O -0.1725(4) 0.70072(8) 0.6519(3) 0.0424(8) Uani 1 1 d . U . . .
N4 N -0.2168(5) 0.61749(10) 0.6191(3) 0.0432(10) Uani 1 1 d . U . . .
N5 N -0.1777(5) 0.64542(9) 0.6557(3) 0.0371(9) Uani 1 1 d . U . . .
N6 N -0.3738(5) 0.67221(10) 0.5907(3) 0.0397(9) Uani 1 1 d . U . . .
C1D C -0.5664(9) 0.6254(2) 0.4294(5) 0.072(2) Uani 1 1 d . U . . .
H1DA H -0.6511 0.6331 0.4046 0.109 Uiso 1 1 calc GR . . . .
H1DB H -0.5858 0.6068 0.4598 0.109 Uiso 1 1 calc GR . . . .
H1DC H -0.5000 0.6214 0.3849 0.109 Uiso 1 1 calc GR . . . .
C2D C -0.5081(7) 0.64841(15) 0.4896(4) 0.0468(13) Uani 1 1 d . U . . .
C3D C -0.5484(6) 0.67940(14) 0.4976(4) 0.0456(12) Uani 1 1 d . U . . .
C4D C -0.4668(6) 0.69295(13) 0.5604(3) 0.0421(11) Uani 1 1 d . U . . .
C5D C -0.4687(8) 0.72478(14) 0.5933(5) 0.0577(16) Uani 1 1 d . U . . .
H5DA H -0.5514 0.7279 0.6266 0.087 Uiso 1 1 calc GR . . . .
H5DB H -0.4680 0.7388 0.5460 0.087 Uiso 1 1 calc GR . . . .
H5DC H -0.3878 0.7282 0.6284 0.087 Uiso 1 1 calc GR . . . .
C6D C -0.6622(6) 0.69519(17) 0.4474(4) 0.0543(14) Uani 1 1 d . U . . .
H6DA H -0.6419 0.7169 0.4452 0.065 Uiso 1 1 calc R . . . .
H6DB H -0.6611 0.6875 0.3891 0.065 Uiso 1 1 calc R . . . .
C7D C -0.8046(8) 0.6909(2) 0.4832(6) 0.074(2) Uani 1 1 d . U . . .
H7DA H -0.8679 0.7050 0.4563 0.111 Uiso 1 1 calc GR . . . .
H7DB H -0.8026 0.6946 0.5437 0.111 Uiso 1 1 calc GR . . . .
H7DC H -0.8352 0.6703 0.4725 0.111 Uiso 1 1 calc GR . . . .
C8D C -0.4003(6) 0.64429(12) 0.5480(3) 0.0419(11) Uani 1 1 d . U . . .
C9D C -0.3207(6) 0.61840(13) 0.5653(4) 0.0443(12) Uani 1 1 d . U . . .
H9D H -0.3433 0.6005 0.5363 0.053 Uiso 1 1 calc R . . . .
C10D C -0.0434(6) 0.64359(12) 0.6785(4) 0.0401(11) Uani 1 1 d . U . . .
C11D C 0.0258(5) 0.67165(12) 0.7024(3) 0.0396(10) Uani 1 1 d . U . . .
C12D C 0.1646(6) 0.67135(17) 0.7335(4) 0.0521(13) Uani 1 1 d . U . . .
H12D H 0.2091 0.6528 0.7442 0.063 Uiso 1 1 calc R . . . .
C13D C 0.2335(7) 0.69828(19) 0.7478(5) 0.0662(18) Uani 1 1 d . U . . .
H13D H 0.3241 0.6981 0.7693 0.079 Uiso 1 1 calc R . . . .
C14D C 0.1679(8) 0.72587(17) 0.7302(5) 0.0640(17) Uani 1 1 d . U . . .
H14D H 0.2155 0.7441 0.7398 0.077 Uiso 1 1 calc R . . . .
C15D C 0.0280(7) 0.72676(15) 0.6975(5) 0.0546(14) Uani 1 1 d . U . . .
H15D H -0.0153 0.7453 0.6847 0.066 Uiso 1 1 calc R . . . .
C16D C -0.0396(6) 0.69946(13) 0.6859(3) 0.0412(11) Uani 1 1 d . U . . .
C18D C -0.3382(5) 0.70227(10) 0.8082(3) 0.0638(17) Uani 1 1 d . U . . .
H18D H -0.2882 0.7192 0.7894 0.077 Uiso 1 1 calc R . . . .
C19D C -0.4072(6) 0.70320(14) 0.8863(3) 0.084(2) Uani 1 1 d G U . . .
H19D H -0.4033 0.7208 0.9198 0.100 Uiso 1 1 calc R . . . .
C20D C -0.4820(6) 0.67787(17) 0.9143(2) 0.090(3) Uani 1 1 d G U . . .
H20D H -0.5281 0.6785 0.9665 0.108 Uiso 1 1 calc R . . A .
C21D C -0.4879(6) 0.65161(14) 0.8642(3) 0.093(3) Uani 1 1 d G U . B 2
H21D H -0.5379 0.6347 0.8829 0.111 Uiso 1 1 calc R . . B 2
C22D C -0.4189(6) 0.65068(9) 0.7861(3) 0.0712(19) Uani 1 1 d G U . . .
H22D H -0.4228 0.6331 0.7526 0.085 Uiso 1 1 calc R . . B .
C17D C -0.3441(4) 0.67601(10) 0.7581(2) 0.0456(12) Uani 1 1 d G U . . .
C23D C -0.0463(6) 0.57485(13) 0.5620(4) 0.0486(12) Uani 1 1 d . U . . .
C24D C 0.0308(8) 0.58924(16) 0.4959(5) 0.0662(17) Uani 1 1 d . U . . .
H24D H 0.0519 0.6100 0.5007 0.079 Uiso 1 1 calc R . . . .
C25D C 0.0743(10) 0.5738(2) 0.4262(6) 0.081(2) Uani 1 1 d . U . . .
H25D H 0.1215 0.5842 0.3832 0.097 Uiso 1 1 calc R . . . .
C26D C 0.0503(10) 0.5429(2) 0.4177(5) 0.076(2) Uani 1 1 d . U . . .
H26D H 0.0862 0.5323 0.3711 0.092 Uiso 1 1 calc R . . . .
C27D C -0.0263(12) 0.52790(18) 0.4778(6) 0.081(2) Uani 1 1 d . U . . .
H27D H -0.0509 0.5075 0.4703 0.097 Uiso 1 1 calc R . . . .
C28D C -0.0673(8) 0.54379(14) 0.5509(5) 0.0620(17) Uani 1 1 d . U . . .
H28D H -0.1109 0.5329 0.5945 0.074 Uiso 1 1 calc R . . . .
C29D C -0.1432(6) 0.57371(13) 0.7260(4) 0.0473(12) Uani 1 1 d . U . . .
C30D C -0.0423(7) 0.56136(15) 0.7822(4) 0.0534(13) Uani 1 1 d . U . . .
H30D H 0.0520 0.5647 0.7719 0.064 Uiso 1 1 calc R . . . .
C31D C -0.0830(9) 0.54418(17) 0.8532(5) 0.0669(17) Uani 1 1 d . U . . .
H31D H -0.0139 0.5351 0.8866 0.080 Uiso 1 1 calc R . . . .
C32D C -0.2155(10) 0.54005(19) 0.8756(6) 0.075(2) Uani 1 1 d . U . . .
H32D H -0.2384 0.5286 0.9238 0.090 Uiso 1 1 calc R . . . .
C33D C -0.3168(12) 0.5530(3) 0.8260(7) 0.097(3) Uani 1 1 d . U . . .
H33D H -0.4104 0.5510 0.8405 0.117 Uiso 1 1 calc R . . . .
B3 B -0.2696(6) 0.67496(13) 0.6653(4) 0.0373(11) Uani 1 1 d . U . . .
B4 B -0.0984(7) 0.59275(15) 0.6432(5) 0.0486(14) Uani 1 1 d . U . . .
N1 N -0.4743(4) 0.64458(10) 1.1568(3) 0.0373(9) Uani 1 1 d . U . . .
N2 N -0.4350(5) 0.61678(10) 1.1218(3) 0.0420(9) Uani 1 1 d . U . . .
N3 N -0.2808(4) 0.67153(10) 1.0911(3) 0.0370(8) Uani 1 1 d . U . . .
N7 N 1.2213(5) 0.38913(11) 0.5761(3) 0.0459(10) Uani 1 1 d . U . . .
N8 N 1.1818(5) 0.36107(11) 0.5409(3) 0.0433(10) Uani 1 1 d . U . . .
N9 N 1.3841(5) 0.33545(11) 0.6044(3) 0.0388(9) Uani 1 1 d . U . . .
N10 N 1.4439(5) 0.39004(10) 0.0718(3) 0.0433(10) Uani 1 1 d . U . . .
N11 N 1.4852(5) 0.36180(10) 0.0386(3) 0.0395(9) Uani 1 1 d . U . . .
N12 N 1.2867(5) 0.33584(11) 0.1045(3) 0.0411(9) Uani 1 1 d . U . . .
C1A C 1.4826(8) 0.28262(14) 0.6048(5) 0.0592(16) Uani 1 1 d . U . . .
H1AA H 1.3928 0.2732 0.6116 0.089 Uiso 1 1 calc GR . . . .
H1AB H 1.5505 0.2718 0.6384 0.089 Uiso 1 1 calc GR . . . .
H1AC H 1.5089 0.2821 0.5456 0.089 Uiso 1 1 calc GR . . . .
C1B C 1.1884(8) 0.28292(14) 0.1083(5) 0.0601(16) Uani 1 1 d . U . . .
H1BA H 1.2162 0.2814 0.0494 0.090 Uiso 1 1 calc GR . . . .
H1BB H 1.0946 0.2755 0.1143 0.090 Uiso 1 1 calc GR . . . .
H1BC H 1.2500 0.2708 0.1431 0.090 Uiso 1 1 calc GR . . . .
C1C C -0.1880(7) 0.72447(14) 1.0917(4) 0.0530(14) Uani 1 1 d . U . . .
H1CA H -0.2808 0.7327 1.0895 0.079 Uiso 1 1 calc GR . . . .
H1CB H -0.1274 0.7367 1.0567 0.079 Uiso 1 1 calc GR . . . .
H1CC H -0.1548 0.7247 1.1497 0.079 Uiso 1 1 calc GR . . . .
C2A C 1.4755(7) 0.31489(12) 0.6340(4) 0.0437(12) Uani 1 1 d . U . . .
C2B C 1.1952(6) 0.31572(13) 0.1363(4) 0.0420(11) Uani 1 1 d . U . . .
C2C C -0.1893(6) 0.69251(13) 1.0595(4) 0.0415(11) Uani 1 1 d . U . . .
C3A C 1.5614(6) 0.32868(14) 0.6980(4) 0.0471(12) Uani 1 1 d . U . . .
C3B C 1.1090(6) 0.32973(14) 0.1973(4) 0.0453(12) Uani 1 1 d . U . . .
C3C C -0.1048(6) 0.67875(15) 0.9964(4) 0.0467(12) Uani 1 1 d . U . . .
C4A C 1.5198(6) 0.35853(14) 0.7038(4) 0.0479(13) Uani 1 1 d . U . . .
C4B C 1.1507(6) 0.36017(14) 0.2024(4) 0.0478(13) Uani 1 1 d . U . . .
C4C C -0.1421(7) 0.64813(15) 0.9915(4) 0.0466(12) Uani 1 1 d . U . . .
C5A C 1.4064(6) 0.36301(13) 0.6445(4) 0.0436(12) Uani 1 1 d . U . . .
C5B C 1.2594(6) 0.36374(13) 0.1434(3) 0.0435(12) Uani 1 1 d . U . . .
C5C C -0.2530(6) 0.64365(12) 1.0505(4) 0.0420(11) Uani 1 1 d . U . . .
C6A C 1.3277(7) 0.38902(13) 0.6282(4) 0.0484(13) Uani 1 1 d . U . . .
H6A H 1.3519 0.4072 0.6556 0.058 Uiso 1 1 calc R . . . .
C6B C 1.3385(6) 0.38960(12) 0.1240(4) 0.0447(12) Uani 1 1 d . U . . .
H6B H 1.3142 0.4079 0.1505 0.054 Uiso 1 1 calc R . . . .
C6C C -0.3283(6) 0.61735(13) 1.0681(4) 0.0434(11) Uani 1 1 d . U . . .
H6C H -0.3029 0.5993 1.0409 0.052 Uiso 1 1 calc R . . . .
C7A C 1.5719(9) 0.38287(19) 0.7658(5) 0.072(2) Uani 1 1 d . U . . .
H7AB H 1.5904 0.3737 0.8205 0.107 Uiso 1 1 calc GR . . . .
H7AC H 1.5020 0.3985 0.7721 0.107 Uiso 1 1 calc GR . . . .
H7AD H 1.6560 0.3919 0.7440 0.107 Uiso 1 1 calc GR . . . .
C7B C 0.9946(8) 0.31440(17) 0.2454(5) 0.0591(16) Uani 1 1 d . U . . .
H7BA H 1.0151 0.2927 0.2482 0.071 Uiso 1 1 calc R . . . .
H7BB H 0.9950 0.3222 0.3035 0.071 Uiso 1 1 calc R . . . .
C7C C 0.0054(7) 0.69459(16) 0.9445(4) 0.0520(14) Uani 1 1 d . U . . .
H7CA H -0.0167 0.7162 0.9408 0.062 Uiso 1 1 calc R . . . .
H7CB H 0.0049 0.6863 0.8869 0.062 Uiso 1 1 calc R . . . .
C8A C 1.6755(7) 0.31361(18) 0.7482(4) 0.0587(16) Uani 1 1 d . U . . .
H8AA H 1.6546 0.2920 0.7534 0.070 Uiso 1 1 calc R . . . .
H8AB H 1.6771 0.3222 0.8054 0.070 Uiso 1 1 calc R . . . .
C8C C 0.1532(9) 0.6907(3) 0.9837(7) 0.088(3) Uani 1 1 d . U . . .
H8CA H 0.2211 0.6994 0.9457 0.131 Uiso 1 1 calc GR . . . .
H8CB H 0.1727 0.6694 0.9916 0.131 Uiso 1 1 calc GR . . . .
H8CC H 0.1574 0.7010 1.0379 0.131 Uiso 1 1 calc GR . . . .
C9A C 1.8185(10) 0.3172(3) 0.7090(7) 0.100(3) Uani 1 1 d . U . . .
H9AA H 1.8125 0.3140 0.6483 0.149 Uiso 1 1 calc GR . . . .
H9AB H 1.8809 0.3024 0.7336 0.149 Uiso 1 1 calc GR . . . .
H9AC H 1.8530 0.3374 0.7203 0.149 Uiso 1 1 calc GR . . . .
C9B C 1.0947(9) 0.38402(18) 0.2608(5) 0.0677(19) Uani 1 1 d . U . . .
H9BA H 1.0247 0.3957 0.2315 0.102 Uiso 1 1 calc GR . . . .
H9BB H 1.1691 0.3973 0.2786 0.102 Uiso 1 1 calc GR . . . .
H9BC H 1.0543 0.3744 0.3102 0.102 Uiso 1 1 calc GR . . . .
C9C C -0.0867(9) 0.62398(18) 0.9333(5) 0.071(2) Uani 1 1 d . U . . .
H9CA H -0.1306 0.6258 0.8782 0.106 Uiso 1 1 calc GR . . . .
H9CB H -0.1061 0.6042 0.9570 0.106 Uiso 1 1 calc GR . . . .
H9CC H 0.0123 0.6265 0.9273 0.106 Uiso 1 1 calc GR . . . .
C10A C 1.0524(6) 0.36229(13) 0.5168(3) 0.0422(11) Uani 1 1 d . U . . .
C10B C 1.6154(6) 0.36343(13) 0.0149(3) 0.0416(11) Uani 1 1 d . U . . .
C10C C -0.6083(6) 0.64278(12) 1.1804(3) 0.0389(10) Uani 1 1 d . U . . .
C11A C 0.9804(6) 0.33450(14) 0.4945(4) 0.0450(12) Uani 1 1 d . U . . .
C11B C 1.6878(6) 0.33529(13) -0.0062(3) 0.0430(11) Uani 1 1 d . U . . .
C11C C -0.6801(6) 0.67032(14) 1.2014(3) 0.0424(11) Uani 1 1 d . U . . .
C12A C 0.8457(7) 0.33500(16) 0.4634(4) 0.0510(13) Uani 1 1 d . U . . .
H12A H 0.8012 0.3535 0.4517 0.061 Uiso 1 1 calc R . . . .
C12B C 1.8244(7) 0.33516(16) -0.0370(4) 0.0518(13) Uani 1 1 d . U . . .
H12B H 1.8687 0.3536 -0.0495 0.062 Uiso 1 1 calc R . . . .
C12C C -0.8174(6) 0.67037(16) 1.2319(4) 0.0502(13) Uani 1 1 d . U . . .
H12C H -0.8614 0.6519 1.2438 0.060 Uiso 1 1 calc R . . . .
C13A C 0.7769(8) 0.30679(18) 0.4495(4) 0.0634(17) Uani 1 1 d . U . . .
H13A H 0.6856 0.3063 0.4292 0.076 Uiso 1 1 calc R . . . .
C13B C 1.8935(7) 0.30810(18) -0.0490(5) 0.0608(16) Uani 1 1 d . U . . .
H13B H 1.9845 0.3079 -0.0695 0.073 Uiso 1 1 calc R . . . .
C13C C -0.8879(7) 0.69738(17) 1.2445(5) 0.0600(16) Uani 1 1 d . U . . .
H13C H -0.9791 0.6972 1.2647 0.072 Uiso 1 1 calc R . . . .
C14A C 0.8462(9) 0.28042(19) 0.4664(6) 0.071(2) Uani 1 1 d . U . . .
H14A H 0.8008 0.2620 0.4559 0.085 Uiso 1 1 calc R . . . .
C14B C 1.8251(8) 0.28109(17) -0.0301(5) 0.0647(18) Uani 1 1 d . U . . .
H14B H 1.8710 0.2627 -0.0400 0.078 Uiso 1 1 calc R . . . .
C14C C -0.8209(7) 0.72525(18) 1.2266(5) 0.0629(17) Uani 1 1 d . U . . .
H14C H -0.8672 0.7436 1.2364 0.075 Uiso 1 1 calc R . . . .
C15A C 0.9783(8) 0.27947(16) 0.4978(5) 0.0642(17) Uani 1 1 d . U . . .
H15A H 1.0198 0.2607 0.5103 0.077 Uiso 1 1 calc R . . . .
C15B C 1.6925(8) 0.28026(15) 0.0027(5) 0.0603(16) Uani 1 1 d . U . . .
H15B H 1.6518 0.2617 0.0173 0.072 Uiso 1 1 calc R . . . .
C15C C -0.6882(7) 0.72555(15) 1.1950(5) 0.0536(14) Uani 1 1 d . U . . .
H15C H -0.6470 0.7441 1.1809 0.064 Uiso 1 1 calc R . . . .
C16A C 1.0523(7) 0.30679(14) 0.5116(4) 0.0489(13) Uani 1 1 d . U . . .
C16B C 1.6186(6) 0.30768(14) 0.0140(4) 0.0461(12) Uani 1 1 d . U . . .
C16C C -0.6134(6) 0.69859(12) 1.1834(3) 0.0390(10) Uani 1 1 d . U . . .
C17A C 1.3521(6) 0.33033(15) 0.4382(3) 0.0489(13) Uani 1 1 d . U . . .
C17B C 1.3158(7) 0.32963(16) -0.0614(4) 0.0512(13) Uani 1 1 d . U . . .
C17C C -0.3202(8) 0.7032(2) 1.3081(5) 0.0682(19) Uani 1 1 d . U . . .
H17C H -0.3753 0.7194 1.2898 0.082 Uiso 1 1 calc R . . . .
C18A C 1.3438(11) 0.3050(2) 0.3841(5) 0.078(2) Uani 1 1 d . U . . .
H18A H 1.2904 0.2883 0.4011 0.093 Uiso 1 1 calc R . . . .
C18B C 1.2316(10) 0.3527(2) -0.0910(5) 0.074(2) Uani 1 1 d . U . . .
H18B H 1.2195 0.3701 -0.0574 0.089 Uiso 1 1 calc R . . . .
C19B C 1.1644(11) 0.3510(3) -0.1691(7) 0.094(3) Uani 1 1 d . U . . .
H19B H 1.1064 0.3668 -0.1872 0.113 Uiso 1 1 calc R . . . .
C20C C -0.1626(11) 0.6558(3) 1.3690(6) 0.091(3) Uani 1 1 d . U . . .
H20C H -0.1102 0.6393 1.3891 0.109 Uiso 1 1 calc R . . . .
C21C C -0.2298(8) 0.65399(19) 1.2885(5) 0.0663(19) Uani 1 1 d . U . . .
H21C H -0.2193 0.6363 1.2558 0.080 Uiso 1 1 calc R . . . .
C22A C 1.4324(10) 0.3552(2) 0.4099(6) 0.077(2) Uani 1 1 d . U . . .
H22A H 1.4408 0.3725 0.4441 0.093 Uiso 1 1 calc R . . . .
C22B C 1.3325(9) 0.3039(2) -0.1126(5) 0.0699(19) Uani 1 1 d . U . . .
H22B H 1.3865 0.2875 -0.0942 0.084 Uiso 1 1 calc R . . . .
C22C C -0.3106(6) 0.67764(14) 1.2569(4) 0.0429(12) Uani 1 1 d . U . . .
C23C C -0.5059(6) 0.57352(12) 1.2306(4) 0.0459(12) Uani 1 1 d . U . . .
C24B C 1.6123(4) 0.44942(11) -0.0858(3) 0.0636(17) Uani 1 1 d . U . . .
H24B H 1.7048 0.4493 -0.0675 0.076 Uiso 1 1 calc R . . . .
C25B C 1.5748(5) 0.46558(11) -0.1590(3) 0.0656(17) Uani 1 1 d G U . . .
H25B H 1.6420 0.4763 -0.1896 0.079 Uiso 1 1 calc R . . . .
C26B C 1.4366(6) 0.46574(12) -0.1864(3) 0.075(2) Uani 1 1 d G U . . .
H26B H 1.4115 0.4765 -0.2354 0.090 Uiso 1 1 calc R . . . .
C27B C 1.3361(4) 0.44973(13) -0.1407(4) 0.077(2) Uani 1 1 d G U . . .
H27B H 1.2437 0.4498 -0.1590 0.093 Uiso 1 1 calc R . . . .
C28B C 1.3737(4) 0.43358(11) -0.0675(3) 0.0706(19) Uani 1 1 d G U . . .
H28B H 1.3064 0.4229 -0.0369 0.085 Uiso 1 1 calc R . . . .
C23B C 1.5118(4) 0.43342(9) -0.0401(2) 0.0479(12) Uani 1 1 d G U . . .
C24C C -0.3673(6) 0.57201(14) 1.2618(5) 0.0595(17) Uani 1 1 d . U . . .
H24C H -0.2982 0.5825 1.2321 0.071 Uiso 1 1 calc R . . . .
C25C C -0.3297(9) 0.5559(2) 1.3333(6) 0.076(2) Uani 1 1 d . U . . .
H25C H -0.2363 0.5550 1.3494 0.092 Uiso 1 1 calc R . . . .
C26C C -0.4282(10) 0.54116(19) 1.3816(5) 0.0726(19) Uani 1 1 d . U . . .
H26C H -0.4038 0.5311 1.4318 0.087 Uiso 1 1 calc R . . . .
C27C C -0.5611(9) 0.5417(2) 1.3540(5) 0.072(2) Uani 1 1 d . U . . .
H27C H -0.6291 0.5315 1.3853 0.087 Uiso 1 1 calc R . . . .
C28A C 1.0782(6) 0.46357(9) 0.6410(3) 0.0705(19) Uani 1 1 d . U . . .
H28A H 1.1261 0.4740 0.5983 0.085 Uiso 1 1 calc R . . . .
C27A C 1.0327(6) 0.47916(8) 0.7133(4) 0.079(2) Uani 1 1 d G U . . .
H27A H 1.0502 0.5000 0.7190 0.095 Uiso 1 1 calc R . . . .
C26A C 0.9612(6) 0.46360(12) 0.7772(3) 0.075(2) Uani 1 1 d G U . . .
H26A H 0.9308 0.4740 0.8256 0.089 Uiso 1 1 calc R . . . .
C25A C 0.9350(6) 0.43245(12) 0.7688(3) 0.083(2) Uani 1 1 d G U . . .
H25A H 0.8871 0.4220 0.8115 0.099 Uiso 1 1 calc R . . . .
C24A C 0.9805(6) 0.41686(8) 0.6965(3) 0.0699(19) Uani 1 1 d G U . . .
H24A H 0.9630 0.3960 0.6908 0.084 Uiso 1 1 calc R . . . .
C23A C 1.0521(5) 0.43242(9) 0.6326(2) 0.0543(14) Uani 1 1 d G U . . .
C28C C -0.5992(6) 0.55714(14) 1.2806(4) 0.0510(13) Uani 1 1 d . U . . .
H28C H -0.6923 0.5565 1.2636 0.061 Uiso 1 1 calc R . . . .
C29B C 1.6108(7) 0.43350(13) 0.1270(4) 0.0496(13) Uani 1 1 d . U . . .
C29C C -0.6018(6) 0.57329(14) 1.0662(4) 0.0473(12) Uani 1 1 d . U . . .
C30B C 1.6863(8) 0.41940(17) 0.1945(5) 0.0622(17) Uani 1 1 d . U . . .
H30B H 1.7047 0.3985 0.1919 0.075 Uiso 1 1 calc R . . . .
C30C C -0.5680(9) 0.54254(17) 1.0551(5) 0.0652(17) Uani 1 1 d . U . . .
H30C H -0.5161 0.5324 1.0968 0.078 Uiso 1 1 calc R . . . .
C31B C 1.7324(11) 0.4358(2) 0.2626(6) 0.083(3) Uani 1 1 d . U . . .
H31B H 1.7934 0.4267 0.3014 0.100 Uiso 1 1 calc R . . . .
C31C C -0.6108(14) 0.52681(19) 0.9826(6) 0.088(3) Uani 1 1 d . U . . .
H31C H -0.5862 0.5063 0.9765 0.106 Uiso 1 1 calc R . . . .
C32B C 1.6908(9) 0.4656(2) 0.2758(5) 0.0714(19) Uani 1 1 d . U . . .
H32B H 1.7141 0.4759 0.3260 0.086 Uiso 1 1 calc R . . . .
C32C C -0.6855(11) 0.5401(2) 0.9218(5) 0.077(2) Uani 1 1 d . U . . .
H32C H -0.7154 0.5289 0.8746 0.092 Uiso 1 1 calc R . . . .
C33B C 1.6155(10) 0.4796(2) 0.2138(6) 0.075(2) Uani 1 1 d . U . . .
H33B H 1.5915 0.5001 0.2202 0.090 Uiso 1 1 calc R . . . .
C33C C -0.7196(9) 0.5714(2) 0.9290(6) 0.076(2) Uani 1 1 d . U . . .
H33C H -0.7667 0.5814 0.8851 0.091 Uiso 1 1 calc R . . . .
C34A C 1.2913(4) 0.43652(14) 0.4435(4) 0.098(3) Uani 1 1 d . U . . .
H34A H 1.3609 0.4279 0.4773 0.117 Uiso 1 1 calc R . . . .
C5AA C 1.3267(4) 0.45327(16) 0.3711(4) 0.111(4) Uani 1 1 d G U . . .
H5AA H 1.4199 0.4558 0.3565 0.133 Uiso 1 1 calc R . . . .
C32A C 1.2226(6) 0.46621(13) 0.3206(3) 0.080(2) Uani 1 1 d G U . . .
H32A H 1.2463 0.4774 0.2722 0.096 Uiso 1 1 calc R . . . .
C31A C 1.0832(5) 0.46241(12) 0.3425(3) 0.0713(19) Uani 1 1 d G U . . .
H31A H 1.0136 0.4711 0.3087 0.086 Uiso 1 1 calc R . . . .
C30A C 1.0478(4) 0.44566(12) 0.4149(3) 0.0599(16) Uani 1 1 d G U . . .
H30A H 0.9545 0.4431 0.4296 0.072 Uiso 1 1 calc R . . . .
C29A C 1.1519(5) 0.43272(10) 0.4654(3) 0.0522(13) Uani 1 1 d G U . . .
C34B C 1.5732(11) 0.46405(16) 0.1413(5) 0.070(2) Uani 1 1 d . U . . .
H34B H 1.5185 0.4741 0.1009 0.084 Uiso 1 1 calc R . . . .
C34C C -0.6808(8) 0.58695(17) 1.0039(5) 0.0652(18) Uani 1 1 d . U . . .
H34C H -0.7096 0.6071 1.0114 0.078 Uiso 1 1 calc R . . . .
B1 B -0.3842(6) 0.67474(13) 1.1661(4) 0.0368(11) Uani 1 1 d . U . . .
B2 B -0.5505(6) 0.59181(14) 1.1474(4) 0.0427(12) Uani 1 1 d . U . . .
B5 B 1.1063(7) 0.41325(15) 0.5488(4) 0.0461(13) Uani 1 1 d . U . . .
B6 B 1.2777(7) 0.33211(16) 0.5303(4) 0.0424(13) Uani 1 1 d . U . . .
B7 B 1.3940(6) 0.33211(14) 0.0313(4) 0.0408(12) Uani 1 1 d . U . . .
B8 B 1.5600(7) 0.41453(15) 0.0444(5) 0.0473(14) Uani 1 1 d . U . . .
C0AA C -0.2504(10) 0.7056(3) 1.3862(5) 0.086(2) Uani 1 1 d . U . . .
H0AA H -0.2555 0.7236 1.4176 0.104 Uiso 1 1 calc R . . . .
C2AA C 1.4865(12) 0.3278(4) 0.2801(5) 0.107(4) Uani 1 1 d . U . . .
H2AA H 1.5306 0.3271 0.2272 0.129 Uiso 1 1 calc R . . . .
C2 C 1.4108(13) 0.3038(3) 0.3076(6) 0.103(3) Uani 1 1 d . U . . .
H2 H 1.4042 0.2863 0.2740 0.124 Uiso 1 1 calc R . . . .
C1AA C 1.4985(12) 0.3541(3) 0.3324(7) 0.104(3) Uani 1 1 d . U . . .
H1AD H 1.5515 0.3707 0.3142 0.125 Uiso 1 1 calc R . . . .
C3AA C 0.8557(11) 0.3181(3) 0.2106(7) 0.105(4) Uani 1 1 d . U . . .
H3AA H 0.8570 0.3140 0.1503 0.158 Uiso 1 1 calc GR . . . .
H3AB H 0.8246 0.3387 0.2202 0.158 Uiso 1 1 calc GR . . . .
H3AC H 0.7933 0.3041 0.2383 0.158 Uiso 1 1 calc GR . . . .
C1 C 1.2647(12) 0.3033(3) -0.1941(6) 0.092(3) Uani 1 1 d . U . . .
H1 H 1.2783 0.2865 -0.2297 0.111 Uiso 1 1 calc R . . . .
C4AA C -0.1743(9) 0.6814(3) 1.4167(4) 0.087(3) Uani 1 1 d . U . . .
H4AA H -0.1311 0.6826 1.4700 0.105 Uiso 1 1 calc R . . . .
C6AA C -0.2777(7) 0.5691(2) 0.7532(6) 0.080(3) Uani 1 1 d . U . . .
H6AA H -0.3488 0.5775 0.7201 0.096 Uiso 1 1 calc R . . . .
C7AA C 1.1840(12) 0.3256(3) -0.2201(6) 0.094(3) Uani 1 1 d . U . . .
H7AA H 1.1399 0.3243 -0.2731 0.112 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C10B 1.296(7) . ?
O1 B8 1.580(8) . ?
O2 C16B 1.336(8) . ?
O2 B7 1.469(7) . ?
O3 C16A 1.333(8) . ?
O3 B6 1.493(9) . ?
O4 C10A 1.298(7) . ?
O4 B5 1.576(8) . ?
O5 C16C 1.347(7) . ?
O5 B1 1.486(7) . ?
O6 C10C 1.284(7) . ?
O6 B2 1.565(7) . ?
O7 C10D 1.287(7) . ?
O7 B4 1.568(8) . ?
O8 C16D 1.380(7) . ?
O8 B3 1.476(7) . ?
N4 N5 1.398(6) . ?
N4 C9D 1.303(7) . ?
N4 B4 1.611(8) . ?
N5 C10D 1.337(7) . ?
N5 B3 1.570(7) . ?
N6 C4D 1.356(7) . ?
N6 C8D 1.414(7) . ?
N6 B3 1.537(8) . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?
C1D C2D 1.485(9) . ?
C2D C3D 1.414(9) . ?
C2D C8D 1.388(8) . ?
C3D C4D 1.385(8) . ?
C3D C6D 1.509(7) . ?
C4D C5D 1.483(8) . ?
C5D H5DA 0.9600 . ?
C5D H5DB 0.9600 . ?
C5D H5DC 0.9600 . ?
C6D H6DA 0.9700 . ?
C6D H6DB 0.9700 . ?
C6D C7D 1.488(11) . ?
C7D H7DA 0.9600 . ?
C7D H7DB 0.9600 . ?
C7D H7DC 0.9600 . ?
C8D C9D 1.390(8) . ?
C9D H9D 0.9300 . ?
C10D C11D 1.442(7) . ?
C11D C12D 1.415(8) . ?
C11D C16D 1.391(8) . ?
C12D H12D 0.9300 . ?
C12D C13D 1.367(10) . ?
C13D H13D 0.9300 . ?
C13D C14D 1.387(12) . ?
C14D H14D 0.9300 . ?
C14D C15D 1.434(10) . ?
C15D H15D 0.9300 . ?
C15D C16D 1.369(9) . ?
C18D H18D 0.9300 . ?
C18D C19D 1.3900 . ?
C18D C17D 1.3900 . ?
C19D H19D 0.9300 . ?
C19D C20D 1.3900 . ?
C20D H20D 0.9300 . ?
C20D C21D 1.3900 . ?
C21D H21D 0.9300 . ?
C21D C22D 1.3900 . ?
C22D H22D 0.9300 . ?
C22D C17D 1.3900 . ?
C17D B3 1.617(7) . ?
C23D C24D 1.419(10) . ?
C23D C28D 1.382(8) . ?
C23D B4 1.573(10) . ?
C24D H24D 0.9300 . ?
C24D C25D 1.347(11) . ?
C25D H25D 0.9300 . ?
C25D C26D 1.376(13) . ?
C26D H26D 0.9300 . ?
C26D C27D 1.362(14) . ?
C27D H27D 0.9300 . ?
C27D C28D 1.394(11) . ?
C28D H28D 0.9300 . ?
C29D C30D 1.412(8) . ?
C29D B4 1.598(10) . ?
C29D C6AA 1.372(9) . ?
C30D H30D 0.9300 . ?
C30D C31D 1.395(10) . ?
C31D H31D 0.9300 . ?
C31D C32D 1.331(13) . ?
C32D H32D 0.9300 . ?
C32D C33D 1.363(14) . ?
C33D H33D 0.9300 . ?
C33D C6AA 1.390(12) . ?
N1 N2 1.384(6) . ?
N1 C10C 1.339(7) . ?
N1 B1 1.582(7) . ?
N2 C6C 1.325(7) . ?
N2 B2 1.606(8) . ?
N3 C2C 1.362(7) . ?
N3 C5C 1.399(7) . ?
N3 B1 1.543(7) . ?
N7 N8 1.395(7) . ?
N7 C6A 1.303(8) . ?
N7 B5 1.582(8) . ?
N8 C10A 1.295(8) . ?
N8 B6 1.573(8) . ?
N9 C2A 1.336(7) . ?
N9 C5A 1.373(7) . ?
N9 B6 1.548(8) . ?
N10 N11 1.395(6) . ?
N10 C6B 1.300(8) . ?
N10 B8 1.603(8) . ?
N11 C10B 1.304(8) . ?
N11 B7 1.568(8) . ?
N12 C2B 1.338(7) . ?
N12 C5B 1.388(7) . ?
N12 B7 1.549(8) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C2A 1.484(8) . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C1B C2B 1.499(8) . ?
C1C H1CA 0.9600 . ?
C1C H1CB 0.9600 . ?
C1C H1CC 0.9600 . ?
C1C C2C 1.484(8) . ?
C2A C3A 1.426(9) . ?
C2B C3B 1.404(8) . ?
C2C C3C 1.412(8) . ?
C3A C4A 1.367(9) . ?
C3A C8A 1.497(9) . ?
C3B C4B 1.391(9) . ?
C3B C7B 1.489(8) . ?
C3C C4C 1.386(9) . ?
C3C C7C 1.502(8) . ?
C4A C5A 1.440(8) . ?
C4A C7A 1.522(9) . ?
C4B C5B 1.402(8) . ?
C4B C9B 1.486(9) . ?
C4C C5C 1.422(8) . ?
C4C C9C 1.492(9) . ?
C5A C6A 1.387(8) . ?
C5B C6B 1.395(8) . ?
C5C C6C 1.384(8) . ?
C6A H6A 0.9300 . ?
C6B H6B 0.9300 . ?
C6C H6C 0.9300 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C7A H7AD 0.9600 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C3AA 1.444(14) . ?
C7C H7CA 0.9700 . ?
C7C H7CB 0.9700 . ?
C7C C8C 1.550(11) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.510(12) . ?
C8C H8CA 0.9600 . ?
C8C H8CB 0.9600 . ?
C8C H8CC 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C9C H9CA 0.9600 . ?
C9C H9CB 0.9600 . ?
C9C H9CC 0.9600 . ?
C10A C11A 1.438(8) . ?
C10B C11B 1.450(8) . ?
C10C C11C 1.425(8) . ?
C11A C12A 1.378(8) . ?
C11A C16A 1.418(9) . ?
C11B C12B 1.396(9) . ?
C11B C16B 1.413(9) . ?
C11C C12C 1.400(8) . ?
C11C C16C 1.419(8) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.414(10) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.368(10) . ?
C12C H12C 0.9300 . ?
C12C C13C 1.374(10) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.356(12) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.382(12) . ?
C13C H13C 0.9300 . ?
C13C C14C 1.405(11) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.357(12) . ?
C14B H14B 0.9300 . ?
C14B C15B 1.372(11) . ?
C14C H14C 0.9300 . ?
C14C C15C 1.365(10) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.404(9) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.403(9) . ?
C15C H15C 0.9300 . ?
C15C C16C 1.391(8) . ?
C17A C18A 1.393(10) . ?
C17A C22A 1.402(11) . ?
C17A B6 1.609(9) . ?
C17B C18B 1.372(11) . ?
C17B C22B 1.388(10) . ?
C17B B7 1.631(9) . ?
C17C H17C 0.9300 . ?
C17C C22C 1.374(10) . ?
C17C C0AA 1.395(12) . ?
C18A H18A 0.9300 . ?
C18A C2 1.360(14) . ?
C18B H18B 0.9300 . ?
C18B C19B 1.381(12) . ?
C19B H19B 0.9300 . ?
C19B C7AA 1.379(17) . ?
C20C H20C 0.9300 . ?
C20C C21C 1.414(11) . ?
C20C C4AA 1.349(17) . ?
C21C H21C 0.9300 . ?
C21C C22C 1.382(10) . ?
C22A H22A 0.9300 . ?
C22A C1AA 1.369(13) . ?
C22B H22B 0.9300 . ?
C22B C1 1.428(13) . ?
C22C B1 1.588(8) . ?
C23C C24C 1.415(8) . ?
C23C C28C 1.387(8) . ?
C23C B2 1.583(9) . ?
C24B H24B 0.9300 . ?
C24B C25B 1.3900 . ?
C24B C23B 1.3900 . ?
C25B H25B 0.9300 . ?
C25B C26B 1.3900 . ?
C26B H26B 0.9300 . ?
C26B C27B 1.3900 . ?
C27B H27B 0.9300 . ?
C27B C28B 1.3900 . ?
C28B H28B 0.9300 . ?
C28B C23B 1.3900 . ?
C23B B8 1.623(8) . ?
C24C H24C 0.9300 . ?
C24C C25C 1.368(10) . ?
C25C H25C 0.9300 . ?
C25C C26C 1.370(13) . ?
C26C H26C 0.9300 . ?
C26C C27C 1.343(13) . ?
C27C H27C 0.9300 . ?
C27C C28C 1.379(9) . ?
C28A H28A 0.9300 . ?
C28A C27A 1.3900 . ?
C28A C23A 1.3900 . ?
C27A H27A 0.9300 . ?
C27A C26A 1.3900 . ?
C26A H26A 0.9300 . ?
C26A C25A 1.3900 . ?
C25A H25A 0.9300 . ?
C25A C24A 1.3900 . ?
C24A H24A 0.9300 . ?
C24A C23A 1.3900 . ?
C23A B5 1.640(8) . ?
C28C H28C 0.9300 . ?
C29B C30B 1.417(10) . ?
C29B C34B 1.400(9) . ?
C29B B8 1.608(9) . ?
C29C C30C 1.393(10) . ?
C29C C34C 1.368(9) . ?
C29C B2 1.583(9) . ?
C30B H30B 0.9300 . ?
C30B C31B 1.356(11) . ?
C30C H30C 0.9300 . ?
C30C C31C 1.386(11) . ?
C31B H31B 0.9300 . ?
C31B C32B 1.378(13) . ?
C31C H31C 0.9300 . ?
C31C C32C 1.322(14) . ?
C32B H32B 0.9300 . ?
C32B C33B 1.352(12) . ?
C32C H32C 0.9300 . ?
C32C C33C 1.409(13) . ?
C33B H33B 0.9300 . ?
C33B C34B 1.381(11) . ?
C33C H33C 0.9300 . ?
C33C C34C 1.403(11) . ?
C34A H34A 0.9300 . ?
C34A C5AA 1.3900 . ?
C34A C29A 1.3900 . ?
C5AA H5AA 0.9300 . ?
C5AA C32A 1.3900 . ?
C32A H32A 0.9300 . ?
C32A C31A 1.3900 . ?
C31A H31A 0.9300 . ?
C31A C30A 1.3900 . ?
C30A H30A 0.9300 . ?
C30A C29A 1.3900 . ?
C29A B5 1.616(8) . ?
C34B H34B 0.9300 . ?
C34C H34C 0.9300 . ?
C0AA H0AA 0.9300 . ?
C0AA C4AA 1.368(16) . ?
C2AA H2AA 0.9300 . ?
C2AA C2 1.345(19) . ?
C2AA C1AA 1.415(19) . ?
C2 H2 0.9300 . ?
C1AA H1AD 0.9300 . ?
C3AA H3AA 0.9600 . ?
C3AA H3AB 0.9600 . ?
C3AA H3AC 0.9600 . ?
C1 H1 0.9300 . ?
C1 C7AA 1.308(17) . ?
C4AA H4AA 0.9300 . ?
C6AA H6AA 0.9300 . ?
C7AA H7AA 0.9300 . ?

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
C10B O1 B8 108.6(4) . . ?
C16B O2 B7 119.0(5) . . ?
C16A O3 B6 119.6(5) . . ?
C10A O4 B5 108.6(4) . . ?
C16C O5 B1 119.4(4) . . ?
C10C O6 B2 110.9(4) . . ?
C10D O7 B4 110.3(4) . . ?
C16D O8 B3 119.7(4) . . ?
N5 N4 B4 107.6(4) . . ?
C9D N4 N5 116.2(4) . . ?
C9D N4 B4 135.1(5) . . ?
N4 N5 B3 127.4(4) . . ?
C10D N5 N4 108.2(4) . . ?
C10D N5 B3 124.3(4) . . ?
C4D N6 C8D 107.1(5) . . ?
C4D N6 B3 129.7(4) . . ?
C8D N6 B3 122.7(4) . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C2D C1D H1DA 109.5 . . ?
C2D C1D H1DB 109.5 . . ?
C2D C1D H1DC 109.5 . . ?
C3D C2D C1D 127.1(6) . . ?
C8D C2D C1D 127.3(6) . . ?
C8D C2D C3D 105.6(5) . . ?
C2D C3D C6D 126.1(6) . . ?
C4D C3D C2D 108.6(5) . . ?
C4D C3D C6D 125.3(6) . . ?
N6 C4D C3D 109.3(5) . . ?
N6 C4D C5D 120.9(5) . . ?
C3D C4D C5D 129.7(5) . . ?
C4D C5D H5DA 109.5 . . ?
C4D C5D H5DB 109.5 . . ?
C4D C5D H5DC 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
C3D C6D H6DA 108.7 . . ?
C3D C6D H6DB 108.7 . . ?
H6DA C6D H6DB 107.6 . . ?
C7D C6D C3D 114.1(6) . . ?
C7D C6D H6DA 108.7 . . ?
C7D C6D H6DB 108.7 . . ?
C6D C7D H7DA 109.5 . . ?
C6D C7D H7DB 109.5 . . ?
C6D C7D H7DC 109.5 . . ?
H7DA C7D H7DB 109.5 . . ?
H7DA C7D H7DC 109.5 . . ?
H7DB C7D H7DC 109.5 . . ?
C2D C8D N6 109.3(5) . . ?
C2D C8D C9D 129.8(5) . . ?
C9D C8D N6 120.9(5) . . ?
N4 C9D C8D 124.6(5) . . ?
N4 C9D H9D 117.7 . . ?
C8D C9D H9D 117.7 . . ?
O7 C10D N5 115.9(5) . . ?
O7 C10D C11D 126.6(5) . . ?
N5 C10D C11D 117.3(5) . . ?
C12D C11D C10D 120.8(5) . . ?
C16D C11D C10D 119.2(5) . . ?
C16D C11D C12D 119.6(5) . . ?
C11D C12D H12D 120.0 . . ?
C13D C12D C11D 120.1(7) . . ?
C13D C12D H12D 120.0 . . ?
C12D C13D H13D 120.1 . . ?
C12D C13D C14D 119.8(6) . . ?
C14D C13D H13D 120.1 . . ?
C13D C14D H14D 119.4 . . ?
C13D C14D C15D 121.1(6) . . ?
C15D C14D H14D 119.4 . . ?
C14D C15D H15D 121.1 . . ?
C16D C15D C14D 117.8(6) . . ?
C16D C15D H15D 121.1 . . ?
O8 C16D C11D 121.4(5) . . ?
C15D C16D O8 116.9(5) . . ?
C15D C16D C11D 121.6(6) . . ?
C19D C18D H18D 120.0 . . ?
C19D C18D C17D 120.0 . . ?
C17D C18D H18D 120.0 . . ?
C18D C19D H19D 120.0 . . ?
C18D C19D C20D 120.0 . . ?
C20D C19D H19D 120.0 . . ?
C19D C20D H20D 120.0 . . ?
C21D C20D C19D 120.0 . . ?
C21D C20D H20D 120.0 . . ?
C20D C21D H21D 120.0 . . ?
C20D C21D C22D 120.0 . . ?
C22D C21D H21D 120.0 . . ?
C21D C22D H22D 120.0 . . ?
C17D C22D C21D 120.0 . . ?
C17D C22D H22D 120.0 . . ?
C18D C17D B3 120.7(3) . . ?
C22D C17D C18D 120.0 . . ?
C22D C17D B3 119.2(3) . . ?
C24D C23D B4 122.3(5) . . ?
C28D C23D C24D 114.8(6) . . ?
C28D C23D B4 122.9(6) . . ?
C23D C24D H24D 119.0 . . ?
C25D C24D C23D 121.9(7) . . ?
C25D C24D H24D 119.0 . . ?
C24D C25D H25D 119.4 . . ?
C24D C25D C26D 121.2(9) . . ?
C26D C25D H25D 119.4 . . ?
C25D C26D H26D 120.2 . . ?
C27D C26D C25D 119.7(7) . . ?
C27D C26D H26D 120.2 . . ?
C26D C27D H27D 120.7 . . ?
C26D C27D C28D 118.7(7) . . ?
C28D C27D H27D 120.7 . . ?
C23D C28D C27D 123.4(7) . . ?
C23D C28D H28D 118.3 . . ?
C27D C28D H28D 118.3 . . ?
C30D C29D B4 121.1(5) . . ?
C6AA C29D C30D 113.2(6) . . ?
C6AA C29D B4 125.6(6) . . ?
C29D C30D H30D 119.8 . . ?
C31D C30D C29D 120.5(6) . . ?
C31D C30D H30D 119.8 . . ?
C30D C31D H31D 118.3 . . ?
C32D C31D C30D 123.5(8) . . ?
C32D C31D H31D 118.3 . . ?
C31D C32D H32D 120.9 . . ?
C31D C32D C33D 118.2(8) . . ?
C33D C32D H32D 120.9 . . ?
C32D C33D H33D 120.6 . . ?
C32D C33D C6AA 118.9(9) . . ?
C6AA C33D H33D 120.6 . . ?
O8 B3 N5 105.0(4) . . ?
O8 B3 N6 111.1(4) . . ?
O8 B3 C17D 112.7(4) . . ?
N5 B3 C17D 111.0(4) . . ?
N6 B3 N5 103.1(4) . . ?
N6 B3 C17D 113.2(4) . . ?
O7 B4 N4 95.2(4) . . ?
O7 B4 C23D 110.0(5) . . ?
O7 B4 C29D 108.2(5) . . ?
C23D B4 N4 111.7(5) . . ?
C23D B4 C29D 118.7(5) . . ?
C29D B4 N4 110.4(5) . . ?
N2 N1 B1 128.2(4) . . ?
C10C N1 N2 108.6(4) . . ?
C10C N1 B1 123.2(4) . . ?
N1 N2 B2 108.0(4) . . ?
C6C N2 N1 116.4(5) . . ?
C6C N2 B2 134.8(5) . . ?
C2C N3 C5C 107.4(4) . . ?
C2C N3 B1 129.0(4) . . ?
C5C N3 B1 123.1(4) . . ?
N8 N7 B5 106.9(4) . . ?
C6A N7 N8 117.0(5) . . ?
C6A N7 B5 135.5(5) . . ?
N7 N8 B6 126.2(5) . . ?
C10A N8 N7 109.7(5) . . ?
C10A N8 B6 124.2(5) . . ?
C2A N9 C5A 109.3(5) . . ?
C2A N9 B6 128.7(5) . . ?
C5A N9 B6 121.7(5) . . ?
N11 N10 B8 107.0(4) . . ?
C6B N10 N11 116.2(5) . . ?
C6B N10 B8 135.9(5) . . ?
N10 N11 B7 126.8(4) . . ?
C10B N11 N10 109.3(5) . . ?
C10B N11 B7 123.9(5) . . ?
C2B N12 C5B 106.9(5) . . ?
C2B N12 B7 130.0(5) . . ?
C5B N12 B7 122.9(5) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C2C C1C H1CA 109.5 . . ?
C2C C1C H1CB 109.5 . . ?
C2C C1C H1CC 109.5 . . ?
N9 C2A C1A 124.3(6) . . ?
N9 C2A C3A 109.6(5) . . ?
C3A C2A C1A 126.2(6) . . ?
N12 C2B C1B 123.2(6) . . ?
N12 C2B C3B 110.7(5) . . ?
C3B C2B C1B 126.1(6) . . ?
N3 C2C C1C 121.0(5) . . ?
N3 C2C C3C 109.7(5) . . ?
C3C C2C C1C 129.3(5) . . ?
C2A C3A C8A 126.9(6) . . ?
C4A C3A C2A 106.4(5) . . ?
C4A C3A C8A 126.7(6) . . ?
C2B C3B C7B 125.6(6) . . ?
C4B C3B C2B 106.6(5) . . ?
C4B C3B C7B 127.8(6) . . ?
C2C C3C C7C 125.9(6) . . ?
C4C C3C C2C 107.5(5) . . ?
C4C C3C C7C 126.6(6) . . ?
C3A C4A C5A 107.8(5) . . ?
C3A C4A C7A 127.9(6) . . ?
C5A C4A C7A 124.1(6) . . ?
C3B C4B C5B 106.4(5) . . ?
C3B C4B C9B 127.0(6) . . ?
C5B C4B C9B 126.6(6) . . ?
C3C C4C C5C 106.9(5) . . ?
C3C C4C C9C 128.6(6) . . ?
C5C C4C C9C 124.4(6) . . ?
N9 C5A C4A 106.9(5) . . ?
N9 C5A C6A 123.4(5) . . ?
C6A C5A C4A 129.7(5) . . ?
N12 C5B C4B 109.4(5) . . ?
N12 C5B C6B 120.9(5) . . ?
C6B C5B C4B 129.7(5) . . ?
N3 C5C C4C 108.5(5) . . ?
C6C C5C N3 122.2(5) . . ?
C6C C5C C4C 129.3(5) . . ?
N7 C6A C5A 122.8(5) . . ?
N7 C6A H6A 118.6 . . ?
C5A C6A H6A 118.6 . . ?
N10 C6B C5B 124.8(5) . . ?
N10 C6B H6B 117.6 . . ?
C5B C6B H6B 117.6 . . ?
N2 C6C C5C 123.0(5) . . ?
N2 C6C H6C 118.5 . . ?
C5C C6C H6C 118.5 . . ?
C4A C7A H7AB 109.5 . . ?
C4A C7A H7AC 109.5 . . ?
C4A C7A H7AD 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
H7AB C7A H7AD 109.5 . . ?
H7AC C7A H7AD 109.5 . . ?
C3B C7B H7BA 108.3 . . ?
C3B C7B H7BB 108.3 . . ?
H7BA C7B H7BB 107.4 . . ?
C3AA C7B C3B 116.0(7) . . ?
C3AA C7B H7BA 108.3 . . ?
C3AA C7B H7BB 108.3 . . ?
C3C C7C H7CA 109.1 . . ?
C3C C7C H7CB 109.1 . . ?
C3C C7C C8C 112.3(6) . . ?
H7CA C7C H7CB 107.9 . . ?
C8C C7C H7CA 109.1 . . ?
C8C C7C H7CB 109.1 . . ?
C3A C8A H8AA 108.8 . . ?
C3A C8A H8AB 108.8 . . ?
C3A C8A C9A 113.9(6) . . ?
H8AA C8A H8AB 107.7 . . ?
C9A C8A H8AA 108.8 . . ?
C9A C8A H8AB 108.8 . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C4B C9B H9BA 109.5 . . ?
C4B C9B H9BB 109.5 . . ?
C4B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C4C C9C H9CA 109.5 . . ?
C4C C9C H9CB 109.5 . . ?
C4C C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
O4 C10A C11A 124.1(5) . . ?
N8 C10A O4 116.0(5) . . ?
N8 C10A C11A 119.6(5) . . ?
O1 C10B N11 116.9(5) . . ?
O1 C10B C11B 124.4(5) . . ?
N11 C10B C11B 118.5(5) . . ?
O6 C10C N1 114.9(5) . . ?
O6 C10C C11C 126.2(5) . . ?
N1 C10C C11C 118.6(5) . . ?
C12A C11A C10A 121.3(6) . . ?
C12A C11A C16A 122.2(6) . . ?
C16A C11A C10A 116.3(5) . . ?
C12B C11B C10B 122.1(6) . . ?
C12B C11B C16B 121.0(6) . . ?
C16B C11B C10B 116.6(5) . . ?
C12C C11C C10C 122.3(6) . . ?
C12C C11C C16C 119.4(5) . . ?
C16C C11C C10C 118.1(5) . . ?
C11A C12A H12A 120.8 . . ?
C11A C12A C13A 118.4(7) . . ?
C13A C12A H12A 120.8 . . ?
C11B C12B H12B 119.8 . . ?
C13B C12B C11B 120.3(7) . . ?
C13B C12B H12B 119.8 . . ?
C11C C12C H12C 119.6 . . ?
C13C C12C C11C 120.8(6) . . ?
C13C C12C H12C 119.6 . . ?
C12A C13A H13A 120.6 . . ?
C14A C13A C12A 118.9(7) . . ?
C14A C13A H13A 120.6 . . ?
C12B C13B H13B 120.7 . . ?
C12B C13B C14B 118.6(6) . . ?
C14B C13B H13B 120.7 . . ?
C12C C13C H13C 120.3 . . ?
C12C C13C C14C 119.4(6) . . ?
C14C C13C H13C 120.3 . . ?
C13A C14A H14A 118.2 . . ?
C13A C14A C15A 123.5(7) . . ?
C15A C14A H14A 118.2 . . ?
C13B C14B H14B 118.6 . . ?
C15B C14B C13B 122.9(6) . . ?
C15B C14B H14B 118.6 . . ?
C13C C14C H14C 119.8 . . ?
C15C C14C C13C 120.4(6) . . ?
C15C C14C H14C 119.8 . . ?
C14A C15A H15A 120.0 . . ?
C14A C15A C16A 119.9(7) . . ?
C16A C15A H15A 120.0 . . ?
C14B C15B H15B 120.2 . . ?
C14B C15B C16B 119.5(7) . . ?
C16B C15B H15B 120.2 . . ?
C14C C15C H15C 119.3 . . ?
C14C C15C C16C 121.3(7) . . ?
C16C C15C H15C 119.3 . . ?
O3 C16A C11A 123.1(5) . . ?
O3 C16A C15A 119.8(6) . . ?
C15A C16A C11A 116.9(6) . . ?
O2 C16B C11B 123.4(5) . . ?
O2 C16B C15B 118.9(6) . . ?
C15B C16B C11B 117.6(6) . . ?
O5 C16C C11C 122.0(5) . . ?
O5 C16C C15C 119.2(5) . . ?
C15C C16C C11C 118.6(5) . . ?
C18A C17A C22A 116.9(7) . . ?
C18A C17A B6 123.8(7) . . ?
C22A C17A B6 119.3(6) . . ?
C18B C17B C22B 118.0(7) . . ?
C18B C17B B7 121.2(6) . . ?
C22B C17B B7 120.8(7) . . ?
C22C C17C H17C 118.8 . . ?
C22C C17C C0AA 122.5(9) . . ?
C0AA C17C H17C 118.8 . . ?
C17A C18A H18A 118.7 . . ?
C2 C18A C17A 122.6(11) . . ?
C2 C18A H18A 118.7 . . ?
C17B C18B H18B 119.0 . . ?
C17B C18B C19B 122.0(9) . . ?
C19B C18B H18B 119.0 . . ?
C18B C19B H19B 120.3 . . ?
C7AA C19B C18B 119.4(10) . . ?
C7AA C19B H19B 120.3 . . ?
C21C C20C H20C 120.0 . . ?
C4AA C20C H20C 120.0 . . ?
C4AA C20C C21C 120.0(10) . . ?
C20C C21C H21C 119.0 . . ?
C22C C21C C20C 122.0(9) . . ?
C22C C21C H21C 119.0 . . ?
C17A C22A H22A 119.7 . . ?
C1AA C22A C17A 120.5(10) . . ?
C1AA C22A H22A 119.7 . . ?
C17B C22B H22B 120.8 . . ?
C17B C22B C1 118.5(9) . . ?
C1 C22B H22B 120.8 . . ?
C17C C22C C21C 115.9(6) . . ?
C17C C22C B1 123.6(6) . . ?
C21C C22C B1 120.4(6) . . ?
C24C C23C B2 123.8(5) . . ?
C28C C23C C24C 112.8(6) . . ?
C28C C23C B2 123.3(5) . . ?
C25B C24B H24B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C25B C26B C27B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B C26B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C23B C28B C27B 120.0 . . ?
C23B C28B H28B 120.0 . . ?
C24B C23B B8 118.6(4) . . ?
C28B C23B C24B 120.0 . . ?
C28B C23B B8 121.4(4) . . ?
C23C C24C H24C 118.3 . . ?
C25C C24C C23C 123.3(6) . . ?
C25C C24C H24C 118.3 . . ?
C24C C25C H25C 119.6 . . ?
C24C C25C C26C 120.7(7) . . ?
C26C C25C H25C 119.6 . . ?
C25C C26C H26C 121.0 . . ?
C27C C26C C25C 118.0(7) . . ?
C27C C26C H26C 121.0 . . ?
C26C C27C H27C 119.2 . . ?
C26C C27C C28C 121.6(7) . . ?
C28C C27C H27C 119.2 . . ?
C27A C28A H28A 120.0 . . ?
C27A C28A C23A 120.0 . . ?
C23A C28A H28A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C28A C23A B5 121.2(4) . . ?
C24A C23A C28A 120.0 . . ?
C24A C23A B5 118.8(4) . . ?
C23C C28C H28C 118.3 . . ?
C27C C28C C23C 123.4(6) . . ?
C27C C28C H28C 118.3 . . ?
C30B C29B B8 121.7(5) . . ?
C34B C29B C30B 115.3(6) . . ?
C34B C29B B8 122.8(6) . . ?
C30C C29C B2 121.4(6) . . ?
C34C C29C C30C 117.4(6) . . ?
C34C C29C B2 121.2(6) . . ?
C29B C30B H30B 119.4 . . ?
C31B C30B C29B 121.2(7) . . ?
C31B C30B H30B 119.4 . . ?
C29C C30C H30C 119.6 . . ?
C31C C30C C29C 120.8(7) . . ?
C31C C30C H30C 119.6 . . ?
C30B C31B H31B 119.2 . . ?
C30B C31B C32B 121.6(8) . . ?
C32B C31B H31B 119.2 . . ?
C30C C31C H31C 119.1 . . ?
C32C C31C C30C 121.8(8) . . ?
C32C C31C H31C 119.1 . . ?
C31B C32B H32B 120.9 . . ?
C33B C32B C31B 118.3(7) . . ?
C33B C32B H32B 120.9 . . ?
C31C C32C H32C 120.2 . . ?
C31C C32C C33C 119.6(7) . . ?
C33C C32C H32C 120.2 . . ?
C32B C33B H33B 119.3 . . ?
C32B C33B C34B 121.4(8) . . ?
C34B C33B H33B 119.3 . . ?
C32C C33C H33C 120.8 . . ?
C34C C33C C32C 118.4(8) . . ?
C34C C33C H33C 120.8 . . ?
C5AA C34A H34A 120.0 . . ?
C5AA C34A C29A 120.0 . . ?
C29A C34A H34A 120.0 . . ?
C34A C5AA H5AA 120.0 . . ?
C32A C5AA C34A 120.0 . . ?
C32A C5AA H5AA 120.0 . . ?
C5AA C32A H32A 120.0 . . ?
C5AA C32A C31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C34A C29A B5 121.5(4) . . ?
C30A C29A C34A 120.0 . . ?
C30A C29A B5 118.5(4) . . ?
C29B C34B H34B 119.2 . . ?
C33B C34B C29B 121.6(8) . . ?
C33B C34B H34B 119.2 . . ?
C29C C34C C33C 121.8(7) . . ?
C29C C34C H34C 119.1 . . ?
C33C C34C H34C 119.1 . . ?
O5 B1 N1 104.2(4) . . ?
O5 B1 N3 110.4(4) . . ?
O5 B1 C22C 112.8(5) . . ?
N1 B1 C22C 112.9(4) . . ?
N3 B1 N1 101.9(4) . . ?
N3 B1 C22C 113.7(5) . . ?
O6 B2 N2 94.7(4) . . ?
O6 B2 C23C 107.9(5) . . ?
O6 B2 C29C 110.3(5) . . ?
C23C B2 N2 111.3(5) . . ?
C29C B2 N2 111.1(5) . . ?
C29C B2 C23C 118.9(5) . . ?
O4 B5 N7 95.7(4) . . ?
O4 B5 C23A 109.5(5) . . ?
O4 B5 C29A 109.3(5) . . ?
N7 B5 C23A 110.3(5) . . ?
N7 B5 C29A 112.2(5) . . ?
C29A B5 C23A 117.5(5) . . ?
O3 B6 N8 103.8(5) . . ?
O3 B6 N9 111.8(5) . . ?
O3 B6 C17A 111.8(5) . . ?
N8 B6 C17A 113.1(5) . . ?
N9 B6 N8 103.3(4) . . ?
N9 B6 C17A 112.4(5) . . ?
O2 B7 N11 105.4(4) . . ?
O2 B7 N12 111.9(5) . . ?
O2 B7 C17B 112.8(5) . . ?
N11 B7 C17B 112.0(5) . . ?
N12 B7 N11 103.3(4) . . ?
N12 B7 C17B 111.0(5) . . ?
O1 B8 N10 95.7(4) . . ?
O1 B8 C23B 109.2(5) . . ?
O1 B8 C29B 110.3(5) . . ?
N10 B8 C23B 111.1(5) . . ?
N10 B8 C29B 109.8(5) . . ?
C29B B8 C23B 118.4(5) . . ?
C17C C0AA H0AA 120.0 . . ?
C4AA C0AA C17C 120.0(9) . . ?
C4AA C0AA H0AA 120.0 . . ?
C2 C2AA H2AA 120.3 . . ?
C2 C2AA C1AA 119.4(9) . . ?
C1AA C2AA H2AA 120.3 . . ?
C18A C2 H2 119.8 . . ?
C2AA C2 C18A 120.4(11) . . ?
C2AA C2 H2 119.8 . . ?
C22A C1AA C2AA 120.2(12) . . ?
C22A C1AA H1AD 119.9 . . ?
C2AA C1AA H1AD 119.9 . . ?
C7B C3AA H3AA 109.5 . . ?
C7B C3AA H3AB 109.5 . . ?
C7B C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C22B C1 H1 119.0 . . ?
C7AA C1 C22B 122.0(9) . . ?
C7AA C1 H1 119.0 . . ?
C20C C4AA C0AA 119.5(7) . . ?
C20C C4AA H4AA 120.2 . . ?
C0AA C4AA H4AA 120.2 . . ?
C29D C6AA C33D 125.7(8) . . ?
C29D C6AA H6AA 117.2 . . ?
C33D C6AA H6AA 117.2 . . ?
C19B C7AA H7AA 120.0 . . ?
C1 C7AA C19B 120.1(8) . . ?
C1 C7AA H7AA 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C10B C11B C12B -9.6(9) . . . . ?
O1 C10B C11B C16B 164.3(5) . . . . ?
O4 C10A C11A C12A 11.0(9) . . . . ?
O4 C10A C11A C16A -165.1(6) . . . . ?
O6 C10C C11C C12C 11.0(9) . . . . ?
O6 C10C C11C C16C -163.4(5) . . . . ?
O7 C10D C11D C12D -10.0(9) . . . . ?
O7 C10D C11D C16D 163.0(6) . . . . ?
N4 N5 C10D O7 -7.1(7) . . . . ?
N4 N5 C10D C11D 168.3(5) . . . . ?
N4 N5 B3 O8 -143.6(5) . . . . ?
N4 N5 B3 N6 -27.2(7) . . . . ?
N4 N5 B3 C17D 94.3(6) . . . . ?
N5 N4 C9D C8D -5.5(9) . . . . ?
N5 N4 B4 O7 -15.9(6) . . . . ?
N5 N4 B4 C23D -129.8(5) . . . . ?
N5 N4 B4 C29D 95.8(5) . . . . ?
N5 C10D C11D C12D 175.1(5) . . . . ?
N5 C10D C11D C16D -11.8(8) . . . . ?
N6 C8D C9D N4 -1.2(9) . . . . ?
C1D C2D C3D C4D -179.2(7) . . . . ?
C1D C2D C3D C6D 1.5(11) . . . . ?
C1D C2D C8D N6 178.0(7) . . . . ?
C1D C2D C8D C9D 0.0(12) . . . . ?
C2D C3D C4D N6 1.8(7) . . . . ?
C2D C3D C4D C5D -179.5(7) . . . . ?
C2D C3D C6D C7D 84.0(9) . . . . ?
C2D C8D C9D N4 176.5(6) . . . . ?
C3D C2D C8D N6 -0.5(7) . . . . ?
C3D C2D C8D C9D -178.4(6) . . . . ?
C4D N6 C8D C2D 1.6(6) . . . . ?
C4D N6 C8D C9D 179.7(5) . . . . ?
C4D N6 B3 O8 -58.5(7) . . . . ?
C4D N6 B3 N5 -170.5(5) . . . . ?
C4D N6 B3 C17D 69.5(7) . . . . ?
C4D C3D C6D C7D -95.2(9) . . . . ?
C6D C3D C4D N6 -178.9(6) . . . . ?
C6D C3D C4D C5D -0.2(11) . . . . ?
C8D N6 C4D C3D -2.0(6) . . . . ?
C8D N6 C4D C5D 179.1(6) . . . . ?
C8D N6 B3 O8 130.4(5) . . . . ?
C8D N6 B3 N5 18.4(7) . . . . ?
C8D N6 B3 C17D -101.6(6) . . . . ?
C8D C2D C3D C4D -0.8(7) . . . . ?
C8D C2D C3D C6D 179.9(6) . . . . ?
C9D N4 N5 C10D -154.5(5) . . . . ?
C9D N4 N5 B3 22.5(8) . . . . ?
C9D N4 B4 O7 150.9(6) . . . . ?
C9D N4 B4 C23D 37.0(9) . . . . ?
C9D N4 B4 C29D -97.4(8) . . . . ?
C10D O7 B4 N4 12.2(6) . . . . ?
C10D O7 B4 C23D 127.6(5) . . . . ?
C10D O7 B4 C29D -101.2(6) . . . . ?
C10D N5 B3 O8 32.9(7) . . . . ?
C10D N5 B3 N6 149.3(5) . . . . ?
C10D N5 B3 C17D -89.2(6) . . . . ?
C10D C11D C12D C13D 173.5(6) . . . . ?
C10D C11D C16D O8 3.9(8) . . . . ?
C10D C11D C16D C15D -171.9(6) . . . . ?
C11D C12D C13D C14D -1.3(11) . . . . ?
C12D C11D C16D O8 177.0(5) . . . . ?
C12D C11D C16D C15D 1.2(8) . . . . ?
C12D C13D C14D C15D 0.4(12) . . . . ?
C13D C14D C15D C16D 1.2(11) . . . . ?
C14D C15D C16D O8 -178.0(6) . . . . ?
C14D C15D C16D C11D -2.0(9) . . . . ?
C16D O8 B3 N5 -40.0(6) . . . . ?
C16D O8 B3 N6 -150.8(4) . . . . ?
C16D O8 B3 C17D 80.9(6) . . . . ?
C16D C11D C12D C13D 0.5(9) . . . . ?
C18D C19D C20D C21D 0.0 . . . . ?
C18D C17D B3 O8 13.6(6) . . . . ?
C18D C17D B3 N5 131.1(4) . . . . ?
C18D C17D B3 N6 -113.5(4) . . . . ?
C19D C18D C17D C22D 0.0 . . . . ?
C19D C18D C17D B3 177.6(4) . . . . ?
C19D C20D C21D C22D 0.0 . . . . ?
C20D C21D C22D C17D 0.0 . . . . ?
C21D C22D C17D C18D 0.0 . . . . ?
C21D C22D C17D B3 -177.6(4) . . . . ?
C22D C17D B3 O8 -168.8(4) . . . . ?
C22D C17D B3 N5 -51.3(5) . . . . ?
C22D C17D B3 N6 64.1(5) . . . . ?
C17D C18D C19D C20D 0.0 . . . . ?
C23D C24D C25D C26D -2.5(14) . . . . ?
C24D C23D C28D C27D -4.8(11) . . . . ?
C24D C23D B4 O7 -36.7(8) . . . . ?
C24D C23D B4 N4 67.7(8) . . . . ?
C24D C23D B4 C29D -162.1(6) . . . . ?
C24D C25D C26D C27D 4.2(15) . . . . ?
C25D C26D C27D C28D -6.1(14) . . . . ?
C26D C27D C28D C23D 6.7(14) . . . . ?
C28D C23D C24D C25D 2.7(11) . . . . ?
C28D C23D B4 O7 140.8(6) . . . . ?
C28D C23D B4 N4 -114.7(7) . . . . ?
C28D C23D B4 C29D 15.4(9) . . . . ?
C29D C30D C31D C32D -4.6(12) . . . . ?
C30D C29D B4 O7 -48.2(7) . . . . ?
C30D C29D B4 N4 -151.1(5) . . . . ?
C30D C29D B4 C23D 78.1(8) . . . . ?
C30D C29D C6AA C33D -2.8(14) . . . . ?
C30D C31D C32D C33D 0.8(14) . . . . ?
C31D C32D C33D C6AA 1.7(16) . . . . ?
C32D C33D C6AA C29D -0.7(18) . . . . ?
B3 O8 C16D C11D 25.7(7) . . . . ?
B3 O8 C16D C15D -158.2(5) . . . . ?
B3 N5 C10D O7 175.8(5) . . . . ?
B3 N5 C10D C11D -8.8(8) . . . . ?
B3 N6 C4D C3D -174.2(5) . . . . ?
B3 N6 C4D C5D 6.9(9) . . . . ?
B3 N6 C8D C2D 174.4(5) . . . . ?
B3 N6 C8D C9D -7.5(8) . . . . ?
B4 O7 C10D N5 -4.7(7) . . . . ?
B4 O7 C10D C11D -179.6(6) . . . . ?
B4 N4 N5 C10D 15.1(6) . . . . ?
B4 N4 N5 B3 -167.9(5) . . . . ?
B4 N4 C9D C8D -171.5(6) . . . . ?
B4 C23D C24D C25D -179.6(8) . . . . ?
B4 C23D C28D C27D 177.5(7) . . . . ?
B4 C29D C30D C31D -178.5(6) . . . . ?
B4 C29D C6AA C33D -178.9(9) . . . . ?
N1 N2 C6C C5C 3.8(8) . . . . ?
N1 N2 B2 O6 16.0(5) . . . . ?
N1 N2 B2 C23C -95.2(5) . . . . ?
N1 N2 B2 C29C 129.9(5) . . . . ?
N1 C10C C11C C12C -175.9(5) . . . . ?
N1 C10C C11C C16C 9.7(8) . . . . ?
N2 N1 C10C O6 6.8(7) . . . . ?
N2 N1 C10C C11C -167.1(5) . . . . ?
N2 N1 B1 O5 142.4(5) . . . . ?
N2 N1 B1 N3 27.5(7) . . . . ?
N2 N1 B1 C22C -94.8(6) . . . . ?
N3 C2C C3C C4C -2.3(7) . . . . ?
N3 C2C C3C C7C 177.9(5) . . . . ?
N3 C5C C6C N2 2.5(9) . . . . ?
N7 N8 C10A O4 6.2(7) . . . . ?
N7 N8 C10A C11A -167.6(5) . . . . ?
N7 N8 B6 O3 145.3(5) . . . . ?
N7 N8 B6 N9 28.5(8) . . . . ?
N7 N8 B6 C17A -93.3(7) . . . . ?
N8 N7 C6A C5A 4.5(9) . . . . ?
N8 N7 B5 O4 16.6(6) . . . . ?
N8 N7 B5 C23A 129.9(5) . . . . ?
N8 N7 B5 C29A -97.0(5) . . . . ?
N8 C10A C11A C12A -175.8(6) . . . . ?
N8 C10A C11A C16A 8.1(8) . . . . ?
N9 C2A C3A C4A -1.4(7) . . . . ?
N9 C2A C3A C8A 179.1(6) . . . . ?
N9 C5A C6A N7 3.3(10) . . . . ?
N10 N11 C10B O1 -6.4(7) . . . . ?
N10 N11 C10B C11B 168.4(5) . . . . ?
N10 N11 B7 O2 -144.5(5) . . . . ?
N10 N11 B7 N12 -26.9(7) . . . . ?
N10 N11 B7 C17B 92.6(6) . . . . ?
N11 N10 C6B C5B -5.2(9) . . . . ?
N11 N10 B8 O1 -15.2(6) . . . . ?
N11 N10 B8 C23B 97.9(5) . . . . ?
N11 N10 B8 C29B -129.2(5) . . . . ?
N11 C10B C11B C12B 176.1(5) . . . . ?
N11 C10B C11B C16B -10.0(8) . . . . ?
N12 C2B C3B C4B 0.2(7) . . . . ?
N12 C2B C3B C7B 179.5(6) . . . . ?
N12 C5B C6B N10 -2.1(10) . . . . ?
C1A C2A C3A C4A 179.6(7) . . . . ?
C1A C2A C3A C8A 0.1(11) . . . . ?
C1B C2B C3B C4B -179.3(6) . . . . ?
C1B C2B C3B C7B -0.1(10) . . . . ?
C1C C2C C3C C4C 177.6(6) . . . . ?
C1C C2C C3C C7C -2.3(10) . . . . ?
C2A N9 C5A C4A -0.6(7) . . . . ?
C2A N9 C5A C6A -179.6(6) . . . . ?
C2A N9 B6 O3 57.2(8) . . . . ?
C2A N9 B6 N8 168.2(5) . . . . ?
C2A N9 B6 C17A -69.5(8) . . . . ?
C2A C3A C4A C5A 1.0(7) . . . . ?
C2A C3A C4A C7A 176.2(7) . . . . ?
C2A C3A C8A C9A 93.1(10) . . . . ?
C2B N12 C5B C4B 1.7(7) . . . . ?
C2B N12 C5B C6B 179.6(5) . . . . ?
C2B N12 B7 O2 -56.8(8) . . . . ?
C2B N12 B7 N11 -169.7(5) . . . . ?
C2B N12 B7 C17B 70.1(7) . . . . ?
C2B C3B C4B C5B 0.8(7) . . . . ?
C2B C3B C4B C9B -177.3(7) . . . . ?
C2B C3B C7B C3AA -96.4(10) . . . . ?
C2C N3 C5C C4C -0.8(6) . . . . ?
C2C N3 C5C C6C -179.8(5) . . . . ?
C2C N3 B1 O5 60.0(7) . . . . ?
C2C N3 B1 N1 170.2(5) . . . . ?
C2C N3 B1 C22C -67.9(7) . . . . ?
C2C C3C C4C C5C 1.7(7) . . . . ?
C2C C3C C4C C9C 178.2(7) . . . . ?
C2C C3C C7C C8C 95.6(9) . . . . ?
C3A C4A C5A N9 -0.3(7) . . . . ?
C3A C4A C5A C6A 178.5(6) . . . . ?
C3B C4B C5B N12 -1.6(7) . . . . ?
C3B C4B C5B C6B -179.2(6) . . . . ?
C3C C4C C5C N3 -0.6(7) . . . . ?
C3C C4C C5C C6C 178.3(6) . . . . ?
C4A C3A C8A C9A -86.3(10) . . . . ?
C4A C5A C6A N7 -175.4(6) . . . . ?
C4B C3B C7B C3AA 82.7(10) . . . . ?
C4B C5B C6B N10 175.3(6) . . . . ?
C4C C3C C7C C8C -84.2(9) . . . . ?
C4C C5C C6C N2 -176.2(6) . . . . ?
C5A N9 C2A C1A -179.7(6) . . . . ?
C5A N9 C2A C3A 1.3(7) . . . . ?
C5A N9 B6 O3 -130.0(5) . . . . ?
C5A N9 B6 N8 -19.0(7) . . . . ?
C5A N9 B6 C17A 103.3(6) . . . . ?
C5B N12 C2B C1B 178.4(6) . . . . ?
C5B N12 C2B C3B -1.2(7) . . . . ?
C5B N12 B7 O2 130.8(5) . . . . ?
C5B N12 B7 N11 17.9(7) . . . . ?
C5B N12 B7 C17B -102.3(6) . . . . ?
C5C N3 C2C C1C -178.0(5) . . . . ?
C5C N3 C2C C3C 1.9(6) . . . . ?
C5C N3 B1 O5 -129.2(5) . . . . ?
C5C N3 B1 N1 -19.0(6) . . . . ?
C5C N3 B1 C22C 102.9(6) . . . . ?
C6A N7 N8 C10A 157.5(6) . . . . ?
C6A N7 N8 B6 -23.1(8) . . . . ?
C6A N7 B5 O4 -154.4(7) . . . . ?
C6A N7 B5 C23A -41.0(9) . . . . ?
C6A N7 B5 C29A 92.0(8) . . . . ?
C6B N10 N11 C10B -156.8(5) . . . . ?
C6B N10 N11 B7 22.3(8) . . . . ?
C6B N10 B8 O1 153.3(6) . . . . ?
C6B N10 B8 C23B -93.6(8) . . . . ?
C6B N10 B8 C29B 39.3(9) . . . . ?
C6C N2 B2 O6 -152.9(6) . . . . ?
C6C N2 B2 C23C 95.9(7) . . . . ?
C6C N2 B2 C29C -39.1(8) . . . . ?
C7A C4A C5A N9 -175.7(7) . . . . ?
C7A C4A C5A C6A 3.1(11) . . . . ?
C7B C3B C4B C5B -178.4(6) . . . . ?
C7B C3B C4B C9B 3.5(11) . . . . ?
C7C C3C C4C C5C -178.5(6) . . . . ?
C7C C3C C4C C9C -2.0(11) . . . . ?
C8A C3A C4A C5A -179.5(6) . . . . ?
C8A C3A C4A C7A -4.3(11) . . . . ?
C9B C4B C5B N12 176.5(7) . . . . ?
C9B C4B C5B C6B -1.1(11) . . . . ?
C9C C4C C5C N3 -177.3(7) . . . . ?
C9C C4C C5C C6C 1.6(11) . . . . ?
C10A O4 B5 N7 -13.6(6) . . . . ?
C10A O4 B5 C23A -127.5(5) . . . . ?
C10A O4 B5 C29A 102.4(5) . . . . ?
C10A N8 B6 O3 -35.4(7) . . . . ?
C10A N8 B6 N9 -152.2(5) . . . . ?
C10A N8 B6 C17A 86.0(7) . . . . ?
C10A C11A C12A C13A -174.8(6) . . . . ?
C10A C11A C16A O3 -1.6(8) . . . . ?
C10A C11A C16A C15A 174.1(6) . . . . ?
C10B O1 B8 N10 12.0(6) . . . . ?
C10B O1 B8 C23B -102.7(5) . . . . ?
C10B O1 B8 C29B 125.5(5) . . . . ?
C10B N11 B7 O2 34.5(7) . . . . ?
C10B N11 B7 N12 152.0(5) . . . . ?
C10B N11 B7 C17B -88.5(6) . . . . ?
C10B C11B C12B C13B 174.2(6) . . . . ?
C10B C11B C16B O2 3.0(8) . . . . ?
C10B C11B C16B C15B -173.4(6) . . . . ?
C10C O6 B2 N2 -12.6(6) . . . . ?
C10C O6 B2 C23C 101.6(5) . . . . ?
C10C O6 B2 C29C -127.1(5) . . . . ?
C10C N1 N2 C6C 156.1(5) . . . . ?
C10C N1 N2 B2 -15.2(6) . . . . ?
C10C N1 B1 O5 -35.1(6) . . . . ?
C10C N1 B1 N3 -150.0(5) . . . . ?
C10C N1 B1 C22C 87.7(6) . . . . ?
C10C C11C C12C C13C -174.3(6) . . . . ?
C10C C11C C16C O5 -1.3(8) . . . . ?
C10C C11C C16C C15C 173.2(5) . . . . ?
C11A C12A C13A C14A -0.7(10) . . . . ?
C11B C12B C13B C14B 0.1(10) . . . . ?
C11C C12C C13C C14C -0.1(10) . . . . ?
C12A C11A C16A O3 -177.7(6) . . . . ?
C12A C11A C16A C15A -2.0(9) . . . . ?
C12A C13A C14A C15A 1.4(12) . . . . ?
C12B C11B C16B O2 176.9(6) . . . . ?
C12B C11B C16B C15B 0.6(9) . . . . ?
C12B C13B C14B C15B -2.0(12) . . . . ?
C12C C11C C16C O5 -175.8(5) . . . . ?
C12C C11C C16C C15C -1.4(8) . . . . ?
C12C C13C C14C C15C 1.6(11) . . . . ?
C13A C14A C15A C16A -2.4(13) . . . . ?
C13B C14B C15B C16B 3.3(12) . . . . ?
C13C C14C C15C C16C -3.1(11) . . . . ?
C14A C15A C16A O3 178.4(7) . . . . ?
C14A C15A C16A C11A 2.5(11) . . . . ?
C14B C15B C16B O2 -178.9(7) . . . . ?
C14B C15B C16B C11B -2.4(10) . . . . ?
C14C C15C C16C O5 177.5(6) . . . . ?
C14C C15C C16C C11C 2.9(10) . . . . ?
C16A O3 B6 N8 40.5(6) . . . . ?
C16A O3 B6 N9 151.2(5) . . . . ?
C16A O3 B6 C17A -81.8(6) . . . . ?
C16A C11A C12A C13A 1.1(9) . . . . ?
C16B O2 B7 N11 -40.3(6) . . . . ?
C16B O2 B7 N12 -151.9(5) . . . . ?
C16B O2 B7 C17B 82.1(6) . . . . ?
C16B C11B C12B C13B 0.6(9) . . . . ?
C16C O5 B1 N1 42.8(6) . . . . ?
C16C O5 B1 N3 151.6(4) . . . . ?
C16C O5 B1 C22C -80.0(6) . . . . ?
C16C C11C C12C C13C 0.0(9) . . . . ?
C17A C18A C2 C2AA -1.5(14) . . . . ?
C17A C22A C1AA C2AA -0.1(14) . . . . ?
C17B C18B C19B C7AA -1.3(15) . . . . ?
C17B C22B C1 C7AA -2.5(13) . . . . ?
C17C C22C B1 O5 -10.5(8) . . . . ?
C17C C22C B1 N1 -128.3(6) . . . . ?
C17C C22C B1 N3 116.2(7) . . . . ?
C17C C0AA C4AA C20C 2.9(13) . . . . ?
C18A C17A C22A C1AA 0.0(12) . . . . ?
C18A C17A B6 O3 -9.4(8) . . . . ?
C18A C17A B6 N8 -126.1(7) . . . . ?
C18A C17A B6 N9 117.4(7) . . . . ?
C18B C17B C22B C1 1.8(11) . . . . ?
C18B C17B B7 O2 -174.0(7) . . . . ?
C18B C17B B7 N11 -55.4(8) . . . . ?
C18B C17B B7 N12 59.5(8) . . . . ?
C18B C19B C7AA C1 0.6(15) . . . . ?
C20C C21C C22C C17C 0.8(11) . . . . ?
C20C C21C C22C B1 179.9(7) . . . . ?
C21C C20C C4AA C0AA -0.7(13) . . . . ?
C21C C22C B1 O5 170.5(6) . . . . ?
C21C C22C B1 N1 52.6(7) . . . . ?
C21C C22C B1 N3 -62.9(7) . . . . ?
C22A C17A C18A C2 0.7(11) . . . . ?
C22A C17A B6 O3 171.7(6) . . . . ?
C22A C17A B6 N8 55.0(8) . . . . ?
C22A C17A B6 N9 -61.5(8) . . . . ?
C22B C17B C18B C19B 0.0(13) . . . . ?
C22B C17B B7 O2 6.2(8) . . . . ?
C22B C17B B7 N11 124.8(6) . . . . ?
C22B C17B B7 N12 -120.3(6) . . . . ?
C22B C1 C7AA C19B 1.3(15) . . . . ?
C22C C17C C0AA C4AA -3.4(13) . . . . ?
C23C C24C C25C C26C -2.9(13) . . . . ?
C24B C25B C26B C27B 0.0 . . . . ?
C24B C23B B8 O1 -58.7(5) . . . . ?
C24B C23B B8 N10 -163.0(4) . . . . ?
C24B C23B B8 C29B 68.6(6) . . . . ?
C25B C24B C23B C28B 0.0 . . . . ?
C25B C24B C23B B8 179.3(4) . . . . ?
C25B C26B C27B C28B 0.0 . . . . ?
C26B C27B C28B C23B 0.0 . . . . ?
C27B C28B C23B C24B 0.0 . . . . ?
C27B C28B C23B B8 -179.3(5) . . . . ?
C28B C23B B8 O1 120.6(4) . . . . ?
C28B C23B B8 N10 16.3(6) . . . . ?
C28B C23B B8 C29B -112.1(5) . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24C C23C C28C C27C 1.6(10) . . . . ?
C24C C23C B2 O6 -121.6(6) . . . . ?
C24C C23C B2 N2 -19.0(8) . . . . ?
C24C C23C B2 C29C 112.0(7) . . . . ?
C24C C25C C26C C27C 3.3(14) . . . . ?
C25C C26C C27C C28C -1.3(14) . . . . ?
C26C C27C C28C C23C -1.2(13) . . . . ?
C28A C27A C26A C25A 0.0 . . . . ?
C28A C23A B5 O4 -142.2(4) . . . . ?
C28A C23A B5 N7 113.7(5) . . . . ?
C28A C23A B5 C29A -16.7(7) . . . . ?
C27A C28A C23A C24A 0.0 . . . . ?
C27A C28A C23A B5 -179.1(5) . . . . ?
C27A C26A C25A C24A 0.0 . . . . ?
C26A C25A C24A C23A 0.0 . . . . ?
C25A C24A C23A C28A 0.0 . . . . ?
C25A C24A C23A B5 179.1(5) . . . . ?
C24A C23A B5 O4 38.7(6) . . . . ?
C24A C23A B5 N7 -65.4(6) . . . . ?
C24A C23A B5 C29A 164.2(4) . . . . ?
C23A C28A C27A C26A 0.0 . . . . ?
C28C C23C C24C C25C 0.4(10) . . . . ?
C28C C23C B2 O6 58.7(7) . . . . ?
C28C C23C B2 N2 161.2(5) . . . . ?
C28C C23C B2 C29C -67.7(8) . . . . ?
C29B C30B C31B C32B 9.7(15) . . . . ?
C29C C30C C31C C32C -0.5(17) . . . . ?
C30B C29B C34B C33B 4.0(12) . . . . ?
C30B C29B B8 O1 -37.2(8) . . . . ?
C30B C29B B8 N10 67.0(8) . . . . ?
C30B C29B B8 C23B -164.0(6) . . . . ?
C30B C31B C32B C33B -7.6(15) . . . . ?
C30C C29C C34C C33C -3.8(12) . . . . ?
C30C C29C B2 O6 -146.1(6) . . . . ?
C30C C29C B2 N2 110.2(7) . . . . ?
C30C C29C B2 C23C -20.9(9) . . . . ?
C30C C31C C32C C33C 2.0(17) . . . . ?
C31B C32B C33B C34B 3.9(15) . . . . ?
C31C C32C C33C C34C -4.3(15) . . . . ?
C32B C33B C34B C29B -2.4(15) . . . . ?
C32C C33C C34C C29C 5.3(13) . . . . ?
C34A C5AA C32A C31A 0.0 . . . . ?
C34A C29A B5 O4 -129.0(5) . . . . ?
C34A C29A B5 N7 -24.0(6) . . . . ?
C34A C29A B5 C23A 105.4(5) . . . . ?
C5AA C34A C29A C30A 0.0 . . . . ?
C5AA C34A C29A B5 179.6(5) . . . . ?
C5AA C32A C31A C30A 0.0 . . . . ?
C32A C31A C30A C29A 0.0 . . . . ?
C31A C30A C29A C34A 0.0 . . . . ?
C31A C30A C29A B5 -179.7(5) . . . . ?
C30A C29A B5 O4 50.7(6) . . . . ?
C30A C29A B5 N7 155.6(4) . . . . ?
C30A C29A B5 C23A -74.9(6) . . . . ?
C29A C34A C5AA C32A 0.0 . . . . ?
C34B C29B C30B C31B -7.6(12) . . . . ?
C34B C29B B8 O1 148.7(7) . . . . ?
C34B C29B B8 N10 -107.0(7) . . . . ?
C34B C29B B8 C23B 22.0(10) . . . . ?
C34C C29C C30C C31C 1.4(12) . . . . ?
C34C C29C B2 O6 34.2(8) . . . . ?
C34C C29C B2 N2 -69.5(7) . . . . ?
C34C C29C B2 C23C 159.4(6) . . . . ?
B1 O5 C16C C11C -29.0(7) . . . . ?
B1 O5 C16C C15C 156.6(5) . . . . ?
B1 N1 N2 C6C -21.8(8) . . . . ?
B1 N1 N2 B2 167.0(5) . . . . ?
B1 N1 C10C O6 -175.2(5) . . . . ?
B1 N1 C10C C11C 10.9(8) . . . . ?
B1 N3 C2C C1C -6.0(9) . . . . ?
B1 N3 C2C C3C 173.9(5) . . . . ?
B1 N3 C5C C4C -173.4(5) . . . . ?
B1 N3 C5C C6C 7.6(8) . . . . ?
B2 O6 C10C N1 5.1(7) . . . . ?
B2 O6 C10C C11C 178.5(5) . . . . ?
B2 N2 C6C C5C 172.1(6) . . . . ?
B2 C23C C24C C25C -179.4(7) . . . . ?
B2 C23C C28C C27C -178.6(7) . . . . ?
B2 C29C C30C C31C -178.4(8) . . . . ?
B2 C29C C34C C33C 175.9(7) . . . . ?
B5 O4 C10A N8 6.1(7) . . . . ?
B5 O4 C10A C11A 179.5(5) . . . . ?
B5 N7 N8 C10A -15.4(6) . . . . ?
B5 N7 N8 B6 164.0(5) . . . . ?
B5 N7 C6A C5A 174.8(6) . . . . ?
B6 O3 C16A C11A -26.5(8) . . . . ?
B6 O3 C16A C15A 157.9(6) . . . . ?
B6 N8 C10A O4 -173.2(5) . . . . ?
B6 N8 C10A C11A 13.0(8) . . . . ?
B6 N9 C2A C1A -6.2(10) . . . . ?
B6 N9 C2A C3A 174.8(6) . . . . ?
B6 N9 C5A C4A -174.7(5) . . . . ?
B6 N9 C5A C6A 6.4(9) . . . . ?
B6 C17A C18A C2 -178.2(7) . . . . ?
B6 C17A C22A C1AA 179.0(8) . . . . ?
B7 O2 C16B C11B 25.7(8) . . . . ?
B7 O2 C16B C15B -158.0(6) . . . . ?
B7 N11 C10B O1 174.5(5) . . . . ?
B7 N11 C10B C11B -10.7(8) . . . . ?
B7 N12 C2B C1B 5.0(10) . . . . ?
B7 N12 C2B C3B -174.5(5) . . . . ?
B7 N12 C5B C4B 175.6(5) . . . . ?
B7 N12 C5B C6B -6.5(8) . . . . ?
B7 C17B C18B C19B -179.8(8) . . . . ?
B7 C17B C22B C1 -178.4(7) . . . . ?
B8 O1 C10B N11 -4.9(7) . . . . ?
B8 O1 C10B C11B -179.3(5) . . . . ?
B8 N10 N11 C10B 14.3(6) . . . . ?
B8 N10 N11 B7 -166.6(5) . . . . ?
B8 N10 C6B C5B -172.9(6) . . . . ?
B8 C29B C30B C31B 177.9(8) . . . . ?
B8 C29B C34B C33B 178.4(8) . . . . ?
C0AA C17C C22C C21C 1.5(11) . . . . ?
C0AA C17C C22C B1 -177.6(7) . . . . ?
C2 C2AA C1AA C22A -0.6(15) . . . . ?
C1AA C2AA C2 C18A 1.4(15) . . . . ?
C4AA C20C C21C C22C -1.2(13) . . . . ?
C6AA C29D C30D C31D 5.2(10) . . . . ?
C6AA C29D B4 O7 127.6(8) . . . . ?
C6AA C29D B4 N4 24.7(9) . . . . ?
C6AA C29D B4 C23D -106.1(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.808(2)
2 0.192(2)

####################################################################### 
# 
# 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_1d
_database_code_depnum_ccdc_archive 'CCDC 2389168'
loop_
_audit_author_name
_audit_author_address
'Changjiang Yu'
;Anhui Normal University
China
;
_audit_update_record             
;
2024-10-06 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2022-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H17 B2 F18 N3 O2'
_chemical_formula_sum            'C36 H17 B2 F18 N3 O2'
_chemical_formula_weight         887.15
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.472(2)
_cell_length_b                   16.178(2)
_cell_length_c                   15.892(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.432(7)
_cell_angle_gamma                90
_cell_volume                     3751.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    298
_cell_measurement_theta_max      68.05
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1326 before and 0.0750 after correction.
The Ratio of minimum to maximum transmission is 0.5509.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35612
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         66.000
_diffrn_reflns_theta_min         5.469
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3940
_reflns_number_total             6357
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         6357
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0736
_refine_ls_restrained_S_all      1.019
_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)+(0.1537P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2288
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 F21, C01P
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F3, F4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(F3)=Sof(F4)=Sof(F6)=Sof(F8)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F16)=Sof(F18)=
 1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F5)=Sof(F7)=Sof(F9)=Sof(F10)=Sof(F14)=Sof(F15)=Sof(F17)=
 FVAR(1)
 Sof(F35)=Sof(F36)=1-FVAR(2)
 Sof(F34)=Sof(F37)=FVAR(2)
 Sof(F19)=Sof(F22)=Sof(F23)=1-FVAR(3)
 Sof(F20)=Sof(F21)=Sof(F24)=FVAR(3)
 Sof(F25)=Sof(F28)=Sof(F31)=1-FVAR(4)
 Sof(F27)=Sof(F30)=Sof(F32)=FVAR(4)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C16(H16), C18(H18), C24(H24), C26(H26), C28(H28), C30(H30)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.64000(14) 0.47125(10) 0.20055(15) 0.0600(6) Uani 1 1 d . . . . .
O2 O 0.47326(15) 0.62925(11) 0.01879(15) 0.0605(6) Uani 1 1 d . . . . .
N1 N 0.34877(17) 0.57522(11) 0.07158(19) 0.0574(7) Uani 1 1 d . . . . .
N2 N 0.50781(15) 0.53812(10) 0.14656(16) 0.0494(6) Uani 1 1 d . . . . .
N3 N 0.48870(18) 0.47982(11) 0.20044(18) 0.0569(7) Uani 1 1 d . . . . .
C1 C 0.2684(2) 0.60720(18) 0.0208(3) 0.0730(10) Uani 1 1 d . . . . .
H1 H 0.261506 0.648812 -0.021307 0.088 Uiso 1 1 calc R . . . .
C01B C 0.6008(4) 0.8852(3) 0.2314(5) 0.0996(16) Uani 1 1 d . . . . .
C01D C 0.6653(4) 0.16762(19) 0.1323(4) 0.0911(16) Uani 1 1 d . . . . .
C01H C 0.3355(4) 0.7851(3) 0.3109(5) 0.1129(18) Uani 1 1 d . . . . .
C01P C 0.5872(7) 0.6492(5) 0.4976(5) 0.140(2) Uani 1 1 d . U . . .
C01Q C 0.8355(6) 0.4394(4) 0.5565(5) 0.124(2) Uani 1 1 d . . . . .
C2 C 0.1966(3) 0.5688(2) 0.0405(3) 0.0901(13) Uani 1 1 d . . . . .
H2 H 0.134248 0.579063 0.013702 0.108 Uiso 1 1 calc R . . . .
C3 C 0.2372(3) 0.5115(2) 0.1089(3) 0.0831(12) Uani 1 1 d . . . . .
H3 H 0.220(3) 0.483(3) 0.143(3) 0.116(16) Uiso 1 1 d . . . . .
C4 C 0.3312(2) 0.51660(14) 0.1269(2) 0.0639(8) Uani 1 1 d . U . . .
C5 C 0.4022(2) 0.47029(16) 0.1899(3) 0.0664(8) Uani 1 1 d . U . . .
H5 H 0.385796 0.431519 0.225152 0.080 Uiso 1 1 calc R . . . .
C6 C 0.5953(2) 0.52805(13) 0.1491(2) 0.0553(8) Uani 1 1 d . . . . .
C7 C 0.6281(2) 0.57946(13) 0.0927(2) 0.0513(7) Uani 1 1 d . . . . .
C8 C 0.7200(2) 0.58115(17) 0.0984(2) 0.0634(9) Uani 1 1 d . . . . .
H8 H 0.762051 0.547733 0.139938 0.076 Uiso 1 1 calc R . . . .
C9 C 0.7491(3) 0.6305(2) 0.0446(3) 0.0745(10) Uani 1 1 d . . . . .
H9 H 0.810663 0.631906 0.049528 0.089 Uiso 1 1 calc R . . . .
C10 C 0.6859(3) 0.6788(2) -0.0176(3) 0.0788(11) Uani 1 1 d . . . . .
H10 H 0.705900 0.712537 -0.054808 0.095 Uiso 1 1 calc R . . . .
C11 C 0.5936(3) 0.67875(18) -0.0267(2) 0.0691(9) Uani 1 1 d . . . . .
H11 H 0.552289 0.711605 -0.069533 0.083 Uiso 1 1 calc R . . . .
C12 C 0.5641(2) 0.62858(15) 0.0295(2) 0.0558(8) Uani 1 1 d . . . . .
C13 C 0.4570(2) 0.69279(13) 0.1607(2) 0.0567(8) Uani 1 1 d . . . . .
C14 C 0.5222(2) 0.75295(14) 0.1686(2) 0.0651(9) Uani 1 1 d . . . . .
H14 H 0.562500 0.747411 0.136601 0.078 Uiso 1 1 calc R . . . .
C014 C 0.4769(3) 0.15471(19) 0.3330(3) 0.0742(11) Uani 1 1 d . . . . .
C15 C 0.5296(2) 0.82236(15) 0.2234(3) 0.0710(10) Uani 1 1 d . . . . .
C16 C 0.4685(3) 0.83321(17) 0.2682(3) 0.0780(11) Uani 1 1 d . . . . .
H16 H 0.471252 0.880236 0.302666 0.094 Uiso 1 1 calc R . . . .
C17 C 0.4037(2) 0.77427(18) 0.2616(3) 0.0765(10) Uani 1 1 d . . . . .
C18 C 0.3968(2) 0.70451(16) 0.2086(2) 0.0682(10) Uani 1 1 d . . . . .
H18 H 0.351796 0.665289 0.205063 0.082 Uiso 1 1 calc R . . . .
C19 C 0.5786(2) 0.33644(13) 0.2486(2) 0.0515(7) Uani 1 1 d . . . . .
C20 C 0.6207(2) 0.29529(15) 0.1956(2) 0.0560(8) Uani 1 1 d . . . . .
H20 H 0.658(3) 0.3327(19) 0.166(2) 0.079(10) Uiso 1 1 d . . . . .
C21 C 0.6170(2) 0.21024(15) 0.1884(2) 0.0600(8) Uani 1 1 d . . . . .
C22 C 0.5704(2) 0.16307(14) 0.2309(2) 0.0587(8) Uani 1 1 d . . . . .
H22 H 0.568(2) 0.1019(16) 0.217(2) 0.052(7) Uiso 1 1 d . . . . .
C23 C 0.5287(2) 0.20327(14) 0.2847(2) 0.0551(7) Uani 1 1 d . . . . .
C24 C 0.5330(2) 0.28793(15) 0.2936(2) 0.0563(8) Uani 1 1 d . . . . .
H24 H 0.505069 0.313465 0.330231 0.068 Uiso 1 1 calc R . . . .
C25 C 0.6229(2) 0.47161(15) 0.3561(2) 0.0606(8) Uani 1 1 d . . . . .
C26 C 0.7034(3) 0.43937(17) 0.4149(3) 0.0731(10) Uani 1 1 d . . . . .
H26 H 0.728830 0.392642 0.398242 0.088 Uiso 1 1 calc R . . . .
C27 C 0.7478(3) 0.4750(2) 0.4986(3) 0.0815(11) Uani 1 1 d . . . . .
C28 C 0.7086(4) 0.5419(2) 0.5261(3) 0.0884(12) Uani 1 1 d . . . . .
H28 H 0.736397 0.564739 0.582379 0.106 Uiso 1 1 calc R . . . .
C29 C 0.6284(4) 0.5742(2) 0.4699(3) 0.0903(13) Uani 1 1 d . . . . .
C30 C 0.5853(3) 0.53977(19) 0.3857(3) 0.0767(10) Uani 1 1 d . . . . .
H30 H 0.530776 0.562576 0.348603 0.092 Uiso 1 1 calc R . . . .
B1 B 0.4474(3) 0.61245(15) 0.0970(2) 0.0548(9) Uani 1 1 d . . . . .
B2 B 0.5813(3) 0.43523(17) 0.2562(3) 0.0585(9) Uani 1 1 d . . . . .
F1 F 0.7312(15) 0.2107(6) 0.1215(17) 0.150(7) Uani 0.453(8) 1 d . . P A 1
F2 F 0.7605(6) 0.1726(11) 0.1796(9) 0.139(4) Uani 0.453(8) 1 d . . P A 1
F5 F 0.6018(9) 0.1520(14) 0.0491(9) 0.175(6) Uani 0.453(8) 1 d . . P A 1
F7 F 0.8919(10) 0.4186(17) 0.5097(9) 0.188(8) Uani 0.453(8) 1 d . . P A 1
F9 F 0.8764(16) 0.4933(14) 0.6182(17) 0.210(13) Uani 0.453(8) 1 d . . P A 1
F10 F 0.823(3) 0.437(2) 0.6398(14) 0.341(19) Uani 0.453(8) 1 d . . P A 1
F14 F 0.4976(14) 0.0756(7) 0.3418(15) 0.173(8) Uani 0.453(8) 1 d . . P A 1
F15 F 0.5132(11) 0.1593(11) 0.4183(12) 0.124(6) Uani 0.453(8) 1 d . . P A 1
F17 F 0.3936(11) 0.1821(9) 0.3154(15) 0.133(7) Uani 0.453(8) 1 d . . P A 1
F20 F 0.645(2) 0.6860(12) 0.5640(15) 0.295(16) Uani 0.476(19) 1 d . . P B 1
F21 F 0.627(3) 0.7133(10) 0.486(4) 0.37(2) Uani 0.476(19) 1 d . U P B 1
F24 F 0.506(3) 0.6231(17) 0.506(3) 0.292(19) Uani 0.476(19) 1 d . . P B 1
F27 F 0.6775(8) 0.8571(6) 0.253(3) 0.236(11) Uani 0.541(19) 1 d . . P C 1
F30 F 0.6556(15) 0.8962(16) 0.3168(7) 0.188(9) Uani 0.541(19) 1 d . . P C 1
F32 F 0.5764(7) 0.9532(6) 0.197(2) 0.190(10) Uani 0.541(19) 1 d . . P C 1
F34 F 0.2768(19) 0.838(2) 0.2609(17) 0.184(7) Uani 0.60(6) 1 d . . P D 1
F37 F 0.3127(16) 0.7124(9) 0.3391(15) 0.183(6) Uani 0.60(6) 1 d . . P D 1
F3 F 0.7080(13) 0.1054(9) 0.1659(9) 0.175(7) Uani 0.547(8) 1 d . U P A 2
F4 F 0.6535(11) 0.0911(4) 0.1239(10) 0.174(7) Uani 0.547(8) 1 d . U P A 2
F6 F 0.6648(14) 0.2046(6) 0.0636(9) 0.140(5) Uani 0.547(8) 1 d . . P A 2
F8 F 0.9007(12) 0.4849(10) 0.579(2) 0.261(14) Uani 0.547(8) 1 d . . P A 2
F11 F 0.8248(9) 0.3773(9) 0.6047(9) 0.163(5) Uani 0.547(8) 1 d . . P A 2
F12 F 0.8525(18) 0.3729(9) 0.544(2) 0.304(14) Uani 0.547(8) 1 d . . P A 2
F13 F 0.4738(11) 0.0774(5) 0.3144(10) 0.139(5) Uani 0.547(8) 1 d . . P A 2
F16 F 0.4975(12) 0.1781(7) 0.4163(10) 0.120(6) Uani 0.547(8) 1 d . . P A 2
F18 F 0.3901(10) 0.1633(10) 0.3023(9) 0.139(6) Uani 0.547(8) 1 d . . P A 2
F19 F 0.5945(11) 0.6374(11) 0.5841(9) 0.187(6) Uani 0.524(19) 1 d . . P B 2
F22 F 0.5692(16) 0.7098(9) 0.4458(9) 0.178(7) Uani 0.524(19) 1 d . . P B 2
F23 F 0.4977(14) 0.6542(14) 0.4611(15) 0.201(9) Uani 0.524(19) 1 d . . P B 2
F25 F 0.5976(12) 0.9480(8) 0.2796(16) 0.131(5) Uani 0.459(19) 1 d . . P C 2
F28 F 0.6624(12) 0.8626(8) 0.1937(12) 0.127(6) Uani 0.459(19) 1 d . . P C 2
F31 F 0.5870(17) 0.9182(16) 0.1500(12) 0.190(8) Uani 0.459(19) 1 d . . P C 2
F33 F 0.3702(2) 0.8251(2) 0.3862(2) 0.1368(12) Uani 1 1 d . . . E 2
F35 F 0.2564(15) 0.8256(19) 0.270(2) 0.134(6) Uani 0.40(6) 1 d . . P D 2
F36 F 0.287(2) 0.7248(18) 0.310(3) 0.200(12) Uani 0.40(6) 1 d . . P D 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
O1 C6 1.271(4) . ?
O1 B2 1.574(4) . ?
O2 C12 1.358(3) . ?
O2 B1 1.453(4) . ?
N1 C1 1.341(4) . ?
N1 C4 1.380(4) . ?
N1 B1 1.563(4) . ?
N2 N3 1.371(3) . ?
N2 C6 1.350(3) . ?
N2 B1 1.565(4) . ?
N3 C5 1.302(4) . ?
N3 B2 1.586(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.397(5) . ?
C01B C15 1.473(5) . ?
C01B F27 1.210(11) . ?
C01B F30 1.352(11) . ?
C01B F32 1.231(12) . ?
C01B F25 1.283(10) . ?
C01B F28 1.336(11) . ?
C01B F31 1.349(17) . ?
C01D C21 1.508(4) . ?
C01D F1 1.292(12) . ?
C01D F2 1.415(11) . ?
C01D F5 1.382(11) . ?
C01D F3 1.225(8) . ?
C01D F4 1.252(7) . ?
C01D F6 1.243(9) . ?
C01H C17 1.518(5) . ?
C01H F34 1.31(3) . ?
C01H F37 1.348(13) . ?
C01H F33 1.308(6) . ?
C01H F35 1.35(3) . ?
C01H F36 1.228(16) . ?
C01P C29 1.504(7) . ?
C01P F20 1.280(19) . ?
C01P F21 1.25(3) . ?
C01P F24 1.38(3) . ?
C01P F19 1.356(15) . ?
C01P F22 1.250(16) . ?
C01P F23 1.312(19) . ?
C01Q C27 1.480(8) . ?
C01Q F7 1.364(12) . ?
C01Q F9 1.308(15) . ?
C01Q F10 1.40(2) . ?
C01Q F8 1.203(15) . ?
C01Q F11 1.306(11) . ?
C01Q F12 1.142(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.408(6) . ?
C3 H3 0.82(5) . ?
C3 C4 1.388(5) . ?
C4 C5 1.428(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.434(4) . ?
C7 C8 1.395(4) . ?
C7 C12 1.400(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.351(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(4) . ?
C13 C14 1.377(4) . ?
C13 C18 1.399(4) . ?
C13 B1 1.623(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.403(4) . ?
C014 C23 1.502(4) . ?
C014 F14 1.315(12) . ?
C014 F15 1.285(18) . ?
C014 F17 1.302(14) . ?
C014 F13 1.283(9) . ?
C014 F16 1.310(15) . ?
C014 F18 1.275(14) . ?
C15 C16 1.370(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.362(5) . ?
C17 C18 1.391(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.393(4) . ?
C19 C24 1.399(4) . ?
C19 B2 1.602(3) . ?
C20 H20 1.05(3) . ?
C20 C21 1.380(4) . ?
C21 C22 1.372(4) . ?
C22 H22 1.01(3) . ?
C22 C23 1.392(4) . ?
C23 C24 1.376(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(5) . ?
C25 C30 1.398(4) . ?
C25 B2 1.613(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.402(5) . ?
C27 C28 1.381(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.369(6) . ?
C29 C30 1.397(6) . ?
C30 H30 0.9300 . ?
F1 F2 1.08(2) . ?
F9 F10 1.35(4) . ?
F20 F21 1.25(6) . ?
F27 F30 1.33(4) . ?
F3 F4 0.91(2) . ?
F11 F12 1.19(4) . ?
F22 F23 1.51(3) . ?
F28 F31 1.45(3) . ?
F35 F36 1.76(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O1 B2 109.7(2) . . ?
C12 O2 B1 117.4(3) . . ?
C1 N1 C4 108.0(2) . . ?
C1 N1 B1 129.6(2) . . ?
C4 N1 B1 118.8(3) . . ?
N3 N2 B1 128.8(2) . . ?
C6 N2 N3 108.7(2) . . ?
C6 N2 B1 122.2(2) . . ?
N2 N3 B2 108.6(2) . . ?
C5 N3 N2 115.3(3) . . ?
C5 N3 B2 135.9(2) . . ?
N1 C1 H1 125.0 . . ?
N1 C1 C2 110.0(3) . . ?
C2 C1 H1 125.0 . . ?
F27 C01B C15 113.6(7) . . ?
F27 C01B F30 62(2) . . ?
F27 C01B F32 126.1(13) . . ?
F30 C01B C15 112.3(6) . . ?
F32 C01B C15 118.0(6) . . ?
F32 C01B F30 109.1(9) . . ?
F25 C01B C15 115.0(6) . . ?
F25 C01B F28 131.3(7) . . ?
F25 C01B F31 103.6(9) . . ?
F28 C01B C15 113.4(5) . . ?
F28 C01B F31 65.5(14) . . ?
F31 C01B C15 108.4(7) . . ?
F1 C01D C21 113.5(6) . . ?
F1 C01D F2 46.6(10) . . ?
F1 C01D F5 108.3(10) . . ?
F2 C01D C21 107.0(5) . . ?
F5 C01D C21 108.3(5) . . ?
F5 C01D F2 143.2(6) . . ?
F3 C01D C21 114.8(6) . . ?
F3 C01D F4 43.3(10) . . ?
F3 C01D F6 128.6(7) . . ?
F4 C01D C21 115.6(5) . . ?
F6 C01D C21 116.1(4) . . ?
F6 C01D F4 115.1(9) . . ?
F34 C01H C17 103.0(15) . . ?
F34 C01H F37 125(3) . . ?
F37 C01H C17 112.0(7) . . ?
F33 C01H C17 112.7(4) . . ?
F33 C01H F35 103.3(10) . . ?
F35 C01H C17 118.9(13) . . ?
F36 C01H C17 115.5(8) . . ?
F36 C01H F33 117.6(18) . . ?
F36 C01H F35 86(3) . . ?
F20 C01P C29 111.7(12) . . ?
F20 C01P F24 118.1(19) . . ?
F21 C01P C29 110.6(11) . . ?
F21 C01P F20 59(3) . . ?
F21 C01P F24 141.0(19) . . ?
F24 C01P C29 105.8(11) . . ?
F19 C01P C29 106.4(9) . . ?
F22 C01P C29 117.6(8) . . ?
F22 C01P F19 134.7(10) . . ?
F22 C01P F23 72.0(15) . . ?
F23 C01P C29 114.0(8) . . ?
F23 C01P F19 100.2(14) . . ?
F7 C01Q C27 112.2(7) . . ?
F7 C01Q F10 145.8(14) . . ?
F9 C01Q C27 108.7(10) . . ?
F9 C01Q F7 109.6(15) . . ?
F9 C01Q F10 59.5(17) . . ?
F10 C01Q C27 101.9(13) . . ?
F8 C01Q C27 116.9(10) . . ?
F8 C01Q F11 123.4(14) . . ?
F11 C01Q C27 113.3(8) . . ?
F12 C01Q C27 118.2(8) . . ?
F12 C01Q F8 114.3(18) . . ?
F12 C01Q F11 57.6(18) . . ?
C1 C2 H2 126.8 . . ?
C1 C2 C3 106.4(4) . . ?
C3 C2 H2 126.8 . . ?
C2 C3 H3 136(4) . . ?
C4 C3 C2 106.7(3) . . ?
C4 C3 H3 116(4) . . ?
N1 C4 C3 109.0(3) . . ?
N1 C4 C5 122.6(3) . . ?
C3 C4 C5 128.4(3) . . ?
N3 C5 C4 123.1(3) . . ?
N3 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
O1 C6 N2 115.6(2) . . ?
O1 C6 C7 126.3(3) . . ?
N2 C6 C7 118.1(3) . . ?
C8 C7 C6 122.4(3) . . ?
C8 C7 C12 119.9(3) . . ?
C12 C7 C6 117.7(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.9(3) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.3(3) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.7(3) . . ?
C12 C11 H11 120.7 . . ?
O2 C12 C7 123.4(2) . . ?
O2 C12 C11 117.5(3) . . ?
C11 C12 C7 119.1(3) . . ?
C14 C13 C18 117.1(2) . . ?
C14 C13 B1 122.4(2) . . ?
C18 C13 B1 120.6(2) . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.9(3) . . ?
C15 C14 H14 119.1 . . ?
F14 C014 C23 114.2(7) . . ?
F15 C014 C23 112.9(8) . . ?
F15 C014 F14 86.5(14) . . ?
F15 C014 F17 105.1(12) . . ?
F17 C014 C23 111.7(7) . . ?
F17 C014 F14 122.9(12) . . ?
F13 C014 C23 112.2(6) . . ?
F13 C014 F16 119.5(9) . . ?
F16 C014 C23 111.9(6) . . ?
F18 C014 C23 114.8(7) . . ?
F18 C014 F13 93.7(11) . . ?
F18 C014 F16 103.1(10) . . ?
C14 C15 C01B 120.7(3) . . ?
C16 C15 C01B 119.5(3) . . ?
C16 C15 C14 119.8(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C01H 119.9(3) . . ?
C16 C17 C18 121.4(3) . . ?
C18 C17 C01H 118.7(3) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C24 117.2(2) . . ?
C20 C19 B2 121.1(2) . . ?
C24 C19 B2 121.8(2) . . ?
C19 C20 H20 115.7(17) . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 123.4(17) . . ?
C20 C21 C01D 119.3(2) . . ?
C22 C21 C01D 118.8(2) . . ?
C22 C21 C20 121.8(2) . . ?
C21 C22 H22 115.5(15) . . ?
C21 C22 C23 118.0(2) . . ?
C23 C22 H22 126.5(15) . . ?
C22 C23 C014 120.3(2) . . ?
C24 C23 C014 119.0(2) . . ?
C24 C23 C22 120.7(2) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 C19 121.4(2) . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C30 116.8(3) . . ?
C26 C25 B2 120.0(3) . . ?
C30 C25 B2 123.0(3) . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 122.1(3) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 C01Q 119.2(4) . . ?
C28 C27 C01Q 121.1(5) . . ?
C28 C27 C26 119.7(4) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(4) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C01P 119.8(5) . . ?
C28 C29 C30 120.8(4) . . ?
C30 C29 C01P 119.3(6) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.2(4) . . ?
C29 C30 H30 119.4 . . ?
O2 B1 N1 112.0(3) . . ?
O2 B1 N2 106.6(2) . . ?
O2 B1 C13 112.9(2) . . ?
N1 B1 N2 101.67(18) . . ?
N1 B1 C13 110.4(2) . . ?
N2 B1 C13 112.7(3) . . ?
O1 B2 N3 95.8(2) . . ?
O1 B2 C19 109.4(2) . . ?
O1 B2 C25 107.6(2) . . ?
N3 B2 C19 114.6(3) . . ?
N3 B2 C25 112.0(2) . . ?
C19 B2 C25 115.4(3) . . ?
F2 F1 C01D 72.7(8) . . ?
F1 F2 C01D 60.7(10) . . ?
C01Q F9 F10 63.8(12) . . ?
F9 F10 C01Q 56.7(15) . . ?
F21 F20 C01P 59(2) . . ?
C01P F21 F20 62(2) . . ?
C01B F27 F30 64.1(15) . . ?
F27 F30 C01B 53.6(10) . . ?
F4 F3 C01D 69.9(10) . . ?
F3 F4 C01D 66.8(7) . . ?
F12 F11 C01Q 54.3(8) . . ?
C01Q F12 F11 68.2(15) . . ?
C01P F22 F23 55.9(12) . . ?
C01P F23 F22 52.1(11) . . ?
C01B F28 F31 57.7(8) . . ?
C01B F31 F28 56.8(12) . . ?
C01H F35 F36 44.2(14) . . ?
C01H F36 F35 49.9(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C6 C7 C8 -10.3(4) . . . . ?
O1 C6 C7 C12 169.1(3) . . . . ?
N1 C1 C2 C3 1.3(4) . . . . ?
N1 C4 C5 N3 0.2(4) . . . . ?
N2 N3 C5 C4 0.2(4) . . . . ?
N2 N3 B2 O1 -12.0(2) . . . . ?
N2 N3 B2 C19 -126.5(2) . . . . ?
N2 N3 B2 C25 99.6(2) . . . . ?
N2 C6 C7 C8 171.8(2) . . . . ?
N2 C6 C7 C12 -8.8(4) . . . . ?
N3 N2 C6 O1 -2.1(3) . . . . ?
N3 N2 C6 C7 176.0(2) . . . . ?
N3 N2 B1 O2 -152.5(2) . . . . ?
N3 N2 B1 N1 -35.1(3) . . . . ?
N3 N2 B1 C13 83.1(3) . . . . ?
C1 N1 C4 C3 0.8(3) . . . . ?
C1 N1 C4 C5 180.0(3) . . . . ?
C1 N1 B1 O2 -59.7(4) . . . . ?
C1 N1 B1 N2 -173.1(3) . . . . ?
C1 N1 B1 C13 67.0(4) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C01B C15 C16 C17 -179.0(5) . . . . ?
C01D C21 C22 C23 178.0(4) . . . . ?
C01H C17 C18 C13 178.7(4) . . . . ?
C01P C29 C30 C25 178.0(5) . . . . ?
C01Q C27 C28 C29 178.6(5) . . . . ?
C2 C3 C4 N1 0.0(4) . . . . ?
C2 C3 C4 C5 -179.1(3) . . . . ?
C3 C4 C5 N3 179.2(3) . . . . ?
C4 N1 C1 C2 -1.3(4) . . . . ?
C4 N1 B1 O2 144.5(2) . . . . ?
C4 N1 B1 N2 31.1(3) . . . . ?
C4 N1 B1 C13 -88.7(3) . . . . ?
C5 N3 B2 O1 162.2(3) . . . . ?
C5 N3 B2 C19 47.7(4) . . . . ?
C5 N3 B2 C25 -86.2(4) . . . . ?
C6 O1 B2 N3 11.0(3) . . . . ?
C6 O1 B2 C19 129.6(3) . . . . ?
C6 O1 B2 C25 -104.2(3) . . . . ?
C6 N2 N3 C5 -165.8(2) . . . . ?
C6 N2 N3 B2 9.8(3) . . . . ?
C6 N2 B1 O2 35.2(3) . . . . ?
C6 N2 B1 N1 152.6(2) . . . . ?
C6 N2 B1 C13 -89.2(3) . . . . ?
C6 C7 C8 C9 -179.7(3) . . . . ?
C6 C7 C12 O2 -0.5(4) . . . . ?
C6 C7 C12 C11 -179.6(3) . . . . ?
C7 C8 C9 C10 -1.0(5) . . . . ?
C8 C7 C12 O2 178.8(2) . . . . ?
C8 C7 C12 C11 -0.2(4) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C10 C11 C12 O2 -179.6(3) . . . . ?
C10 C11 C12 C7 -0.5(4) . . . . ?
C12 O2 B1 N1 -153.6(2) . . . . ?
C12 O2 B1 N2 -43.2(3) . . . . ?
C12 O2 B1 C13 81.1(3) . . . . ?
C12 C7 C8 C9 1.0(4) . . . . ?
C13 C14 C15 C01B 179.3(5) . . . . ?
C13 C14 C15 C16 -2.6(6) . . . . ?
C14 C13 C18 C17 0.0(5) . . . . ?
C14 C13 B1 O2 -31.3(4) . . . . ?
C14 C13 B1 N1 -157.5(3) . . . . ?
C14 C13 B1 N2 89.5(3) . . . . ?
C14 C15 C16 C17 2.8(6) . . . . ?
C014 C23 C24 C19 -178.6(4) . . . . ?
C15 C01B F27 F30 -103.8(10) . . . . ?
C15 C01B F30 F27 105.8(12) . . . . ?
C15 C01B F28 F31 100.4(8) . . . . ?
C15 C01B F31 F28 -107.9(7) . . . . ?
C15 C16 C17 C01H 179.9(5) . . . . ?
C15 C16 C17 C18 -1.7(6) . . . . ?
C16 C17 C18 C13 0.3(6) . . . . ?
C17 C01H F35 F36 117.0(16) . . . . ?
C17 C01H F36 F35 -120.2(15) . . . . ?
C18 C13 C14 C15 1.2(5) . . . . ?
C18 C13 B1 O2 147.1(3) . . . . ?
C18 C13 B1 N1 20.9(4) . . . . ?
C18 C13 B1 N2 -92.0(4) . . . . ?
C19 C20 C21 C01D -178.5(4) . . . . ?
C19 C20 C21 C22 1.6(6) . . . . ?
C20 C19 C24 C23 -1.0(5) . . . . ?
C20 C19 B2 O1 -2.6(4) . . . . ?
C20 C19 B2 N3 103.6(3) . . . . ?
C20 C19 B2 C25 -124.2(3) . . . . ?
C20 C21 C22 C23 -2.2(5) . . . . ?
C21 C01D F1 F2 91.6(8) . . . . ?
C21 C01D F2 F1 -106.6(8) . . . . ?
C21 C01D F3 F4 101.7(11) . . . . ?
C21 C01D F4 F3 -99.8(12) . . . . ?
C21 C22 C23 C014 -179.8(4) . . . . ?
C21 C22 C23 C24 1.1(5) . . . . ?
C22 C23 C24 C19 0.5(5) . . . . ?
C24 C19 C20 C21 0.0(5) . . . . ?
C24 C19 B2 O1 178.3(3) . . . . ?
C24 C19 B2 N3 -75.5(4) . . . . ?
C24 C19 B2 C25 56.8(4) . . . . ?
C25 C26 C27 C01Q -177.5(4) . . . . ?
C25 C26 C27 C28 3.2(5) . . . . ?
C26 C25 C30 C29 1.2(5) . . . . ?
C26 C25 B2 O1 -76.7(3) . . . . ?
C26 C25 B2 N3 179.3(2) . . . . ?
C26 C25 B2 C19 45.9(4) . . . . ?
C26 C27 C28 C29 -2.2(6) . . . . ?
C27 C01Q F9 F10 93.0(16) . . . . ?
C27 C01Q F10 F9 -104.9(15) . . . . ?
C27 C01Q F11 F12 109.7(12) . . . . ?
C27 C01Q F12 F11 -100.9(13) . . . . ?
C27 C28 C29 C01P -177.4(5) . . . . ?
C27 C28 C29 C30 0.8(6) . . . . ?
C28 C29 C30 C25 -0.3(6) . . . . ?
C29 C01P F20 F21 101.9(16) . . . . ?
C29 C01P F21 F20 -103.6(19) . . . . ?
C29 C01P F22 F23 108.2(10) . . . . ?
C29 C01P F23 F22 -112.9(11) . . . . ?
C30 C25 C26 C27 -2.6(5) . . . . ?
C30 C25 B2 O1 98.2(3) . . . . ?
C30 C25 B2 N3 -5.8(4) . . . . ?
C30 C25 B2 C19 -139.3(3) . . . . ?
B1 O2 C12 C7 30.0(3) . . . . ?
B1 O2 C12 C11 -151.0(2) . . . . ?
B1 N1 C1 C2 -159.1(3) . . . . ?
B1 N1 C4 C3 161.4(3) . . . . ?
B1 N1 C4 C5 -19.4(4) . . . . ?
B1 N2 N3 C5 21.1(4) . . . . ?
B1 N2 N3 B2 -163.4(3) . . . . ?
B1 N2 C6 O1 171.6(2) . . . . ?
B1 N2 C6 C7 -10.3(4) . . . . ?
B1 C13 C14 C15 179.7(3) . . . . ?
B1 C13 C18 C17 -178.5(3) . . . . ?
B2 O1 C6 N2 -6.7(3) . . . . ?
B2 O1 C6 C7 175.3(3) . . . . ?
B2 N3 C5 C4 -173.8(3) . . . . ?
B2 C19 C20 C21 -179.1(3) . . . . ?
B2 C19 C24 C23 178.1(3) . . . . ?
B2 C25 C26 C27 172.5(3) . . . . ?
B2 C25 C30 C29 -173.8(3) . . . . ?
F1 C01D C21 C20 23.1(16) . . . . ?
F1 C01D C21 C22 -157.1(14) . . . . ?
F2 C01D C21 C20 72.5(10) . . . . ?
F2 C01D C21 C22 -107.6(9) . . . . ?
F5 C01D C21 C20 -97.2(12) . . . . ?
F5 C01D C21 C22 82.7(12) . . . . ?
F5 C01D F1 F2 -148.1(8) . . . . ?
F5 C01D F2 F1 56.9(17) . . . . ?
F7 C01Q C27 C26 41.7(14) . . . . ?
F7 C01Q C27 C28 -139.1(14) . . . . ?
F7 C01Q F9 F10 -144.0(15) . . . . ?
F7 C01Q F10 F9 80(3) . . . . ?
F9 C01Q C27 C26 163.1(18) . . . . ?
F9 C01Q C27 C28 -18(2) . . . . ?
F10 C01Q C27 C26 -135.3(18) . . . . ?
F10 C01Q C27 C28 43.9(19) . . . . ?
F14 C014 C23 C22 19.4(13) . . . . ?
F14 C014 C23 C24 -161.5(12) . . . . ?
F15 C014 C23 C22 116.1(10) . . . . ?
F15 C014 C23 C24 -64.8(11) . . . . ?
F17 C014 C23 C22 -125.7(11) . . . . ?
F17 C014 C23 C24 53.4(12) . . . . ?
F20 C01P C29 C28 16(2) . . . . ?
F20 C01P C29 C30 -163(2) . . . . ?
F21 C01P C29 C28 80(3) . . . . ?
F21 C01P C29 C30 -99(3) . . . . ?
F24 C01P C29 C28 -114(2) . . . . ?
F24 C01P C29 C30 68(2) . . . . ?
F24 C01P F20 F21 -135(2) . . . . ?
F24 C01P F21 F20 98(4) . . . . ?
F27 C01B C15 C14 -54(3) . . . . ?
F27 C01B C15 C16 127(3) . . . . ?
F30 C01B C15 C14 -122.7(16) . . . . ?
F30 C01B C15 C16 59.1(15) . . . . ?
F32 C01B C15 C14 109.1(19) . . . . ?
F32 C01B C15 C16 -69.1(19) . . . . ?
F32 C01B F27 F30 94(2) . . . . ?
F32 C01B F30 F27 -121.4(14) . . . . ?
F34 C01H C17 C16 77.6(14) . . . . ?
F34 C01H C17 C18 -100.9(15) . . . . ?
F37 C01H C17 C16 -146.0(13) . . . . ?
F37 C01H C17 C18 35.5(14) . . . . ?
F3 C01D C21 C20 136.7(12) . . . . ?
F3 C01D C21 C22 -43.4(13) . . . . ?
F4 C01D C21 C20 -175.2(10) . . . . ?
F4 C01D C21 C22 4.7(12) . . . . ?
F6 C01D C21 C20 -35.8(14) . . . . ?
F6 C01D C21 C22 144.0(12) . . . . ?
F6 C01D F3 F4 -86.9(19) . . . . ?
F6 C01D F4 F3 120.4(14) . . . . ?
F8 C01Q C27 C26 122(2) . . . . ?
F8 C01Q C27 C28 -59(2) . . . . ?
F8 C01Q F11 F12 -99(2) . . . . ?
F8 C01Q F12 F11 115.4(19) . . . . ?
F11 C01Q C27 C26 -85.0(11) . . . . ?
F11 C01Q C27 C28 94.2(11) . . . . ?
F12 C01Q C27 C26 -21(3) . . . . ?
F12 C01Q C27 C28 159(3) . . . . ?
F13 C014 C23 C22 -3.1(10) . . . . ?
F13 C014 C23 C24 176.0(9) . . . . ?
F16 C014 C23 C22 134.4(9) . . . . ?
F16 C014 C23 C24 -46.5(10) . . . . ?
F18 C014 C23 C22 -108.5(9) . . . . ?
F18 C014 C23 C24 70.6(10) . . . . ?
F19 C01P C29 C28 -43.0(13) . . . . ?
F19 C01P C29 C30 138.8(10) . . . . ?
F19 C01P F22 F23 -87(2) . . . . ?
F19 C01P F23 F22 133.9(11) . . . . ?
F22 C01P C29 C28 126.2(14) . . . . ?
F22 C01P C29 C30 -52.1(16) . . . . ?
F23 C01P C29 C28 -152.4(17) . . . . ?
F23 C01P C29 C30 29.3(19) . . . . ?
F25 C01B C15 C14 176.4(14) . . . . ?
F25 C01B C15 C16 -1.8(15) . . . . ?
F25 C01B F28 F31 -86.8(17) . . . . ?
F25 C01B F31 F28 129.5(9) . . . . ?
F28 C01B C15 C14 -9.6(13) . . . . ?
F28 C01B C15 C16 172.3(12) . . . . ?
F31 C01B C15 C14 61.0(17) . . . . ?
F31 C01B C15 C16 -117.1(16) . . . . ?
F33 C01H C17 C16 -32.3(7) . . . . ?
F33 C01H C17 C18 149.2(4) . . . . ?
F33 C01H F35 F36 -117.4(14) . . . . ?
F33 C01H F36 F35 102.9(17) . . . . ?
F35 C01H C17 C16 88.8(13) . . . . ?
F35 C01H C17 C18 -89.7(13) . . . . ?
F36 C01H C17 C16 -171(3) . . . . ?
F36 C01H C17 C18 10(3) . . . . ?

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

data_1k
_database_code_depnum_ccdc_archive 'CCDC 2251717'
loop_
_audit_author_name
_audit_author_address
'Changjiang Yu'
;Anhui Normal University
China
;
_audit_update_record             
;
2024-10-06 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2024-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r1)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 B2 Cl N3 O2'
_chemical_formula_sum            'C30 H22 B2 Cl N3 O2'
_chemical_formula_weight         513.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3708(6)
_cell_length_b                   11.0431(6)
_cell_length_c                   11.9274(6)
_cell_angle_alpha                86.785(4)
_cell_angle_beta                 74.699(4)
_cell_angle_gamma                74.116(4)
_cell_volume                     1267.07(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4262
_cell_measurement_temperature    298
_cell_measurement_theta_max      67.46
_cell_measurement_theta_min      3.84
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0865 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.7573.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13459
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        65.998
_diffrn_reflns_theta_max         65.998
_diffrn_reflns_theta_min         3.843
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2912
_reflns_number_total             4259
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      0.935
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1530
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl01 Cl 1.07984(8) 0.07271(8) 0.27606(5) 0.0689(3) Uani 1 1 d . . . . .
O002 O 0.79198(17) 0.30556(16) 0.69081(13) 0.0489(4) Uani 1 1 d . . . . .
O003 O 0.55982(18) 0.08338(17) 0.62841(14) 0.0522(5) Uani 1 1 d . . . . .
N004 N 0.5996(2) 0.24312(19) 0.73536(15) 0.0431(5) Uani 1 1 d . . . . .
N005 N 0.5881(2) 0.30828(19) 0.83648(16) 0.0455(5) Uani 1 1 d . . . . .
N006 N 0.4337(2) 0.13078(19) 0.83635(16) 0.0484(5) Uani 1 1 d . . . . .
C007 C 0.7182(3) 0.2421(2) 0.66135(19) 0.0427(6) Uani 1 1 d . . . . .
C008 C 0.7591(3) 0.1657(2) 0.55701(19) 0.0437(6) Uani 1 1 d . . . . .
C009 C 0.6782(3) 0.0849(2) 0.5484(2) 0.0455(6) Uani 1 1 d . . . . .
C00A C 0.3640(3) 0.2890(2) 0.67778(19) 0.0466(6) Uani 1 1 d . . . . .
C00B C 0.8827(3) 0.1624(2) 0.47273(19) 0.0472(6) Uani 1 1 d . . . . .
H00B H 0.9357 0.2161 0.4790 0.057 Uiso 1 1 calc R . . . .
C00C C 0.5069(3) 0.2793(2) 0.9318(2) 0.0484(6) Uani 1 1 d . . . . .
H00C H 0.4996 0.3190 1.0007 0.058 Uiso 1 1 calc R . . . .
C00D C 0.4299(3) 0.1917(2) 0.9364(2) 0.0480(6) Uani 1 1 d . . . . .
C00E C 0.6428(3) 0.5247(2) 0.7690(2) 0.0509(7) Uani 1 1 d . . . . .
C00F C 0.7895(3) 0.3602(2) 0.9019(2) 0.0490(6) Uani 1 1 d . . . . .
C00G C 0.9248(3) 0.0793(3) 0.3810(2) 0.0526(7) Uani 1 1 d . . . . .
C00H C 0.7254(3) 0.0001(3) 0.4546(2) 0.0558(7) Uani 1 1 d . . . . .
H00H H 0.6742 -0.0550 0.4476 0.067 Uiso 1 1 calc R . . . .
C00I C 0.8475(3) -0.0024(3) 0.3722(2) 0.0591(7) Uani 1 1 d . . . . .
H00I H 0.8783 -0.0594 0.3101 0.071 Uiso 1 1 calc R . . . .
C00J C 0.3596(3) 0.0466(3) 0.8696(2) 0.0575(7) Uani 1 1 d . . . . .
H00J H 0.3440 -0.0061 0.8195 0.069 Uiso 1 1 calc R . . . .
C00K C 0.2252(3) 0.2925(3) 0.7192(2) 0.0631(8) Uani 1 1 d . . . . .
H00K H 0.2007 0.2343 0.7744 0.076 Uiso 1 1 calc R . . . .
C00L C 0.7944(3) 0.4566(3) 0.9683(2) 0.0619(8) Uani 1 1 d . . . . .
H00L H 0.7500 0.5391 0.9542 0.074 Uiso 1 1 calc R . . . .
C00M C 0.5036(3) 0.5779(3) 0.7739(2) 0.0626(8) Uani 1 1 d . . . . .
H00M H 0.4401 0.5321 0.8063 0.075 Uiso 1 1 calc R . . . .
C00N C 0.3527(3) 0.1410(3) 1.0318(2) 0.0593(7) Uani 1 1 d . . . . .
H00N H 0.3340 0.1646 1.1094 0.071 Uiso 1 1 calc R . . . .
C00O C 0.3094(3) 0.0498(3) 0.9901(2) 0.0655(8) Uani 1 1 d . . . . .
H00O H 0.2566 -0.0004 1.0340 0.079 Uiso 1 1 calc R . . . .
C00P C 0.7317(3) 0.5995(3) 0.7207(3) 0.0675(8) Uani 1 1 d . . . . .
H00P H 0.8255 0.5687 0.7175 0.081 Uiso 1 1 calc R . . . .
C00Q C 0.8592(3) 0.2394(3) 0.9262(3) 0.0687(8) Uani 1 1 d . . . . .
H00Q H 0.8590 0.1721 0.8829 0.082 Uiso 1 1 calc R . . . .
C00R C 0.5484(4) 0.7657(3) 0.6832(3) 0.0776(10) Uani 1 1 d . . . . .
H00R H 0.5175 0.8450 0.6536 0.093 Uiso 1 1 calc R . . . .
C00S C 0.1543(4) 0.4689(3) 0.6035(3) 0.0771(9) Uani 1 1 d . . . . .
H00S H 0.0850 0.5287 0.5792 0.093 Uiso 1 1 calc R . . . .
C00T C 0.4555(4) 0.6980(3) 0.7321(3) 0.0767(9) Uani 1 1 d . . . . .
H00T H 0.3615 0.7316 0.7373 0.092 Uiso 1 1 calc R . . . .
C00U C 0.1221(3) 0.3786(3) 0.6820(3) 0.0761(9) Uani 1 1 d . . . . .
H00U H 0.0303 0.3758 0.7099 0.091 Uiso 1 1 calc R . . . .
B00V B 0.4851(3) 0.1850(3) 0.7156(2) 0.0453(7) Uani 1 1 d . . . . .
C00W C 0.3915(3) 0.3810(3) 0.5985(3) 0.0741(10) Uani 1 1 d . . . . .
H00W H 0.4831 0.3834 0.5682 0.089 Uiso 1 1 calc R . . . .
C00X C 0.6858(4) 0.7175(3) 0.6777(3) 0.0767(9) Uani 1 1 d . . . . .
H00X H 0.7484 0.7641 0.6450 0.092 Uiso 1 1 calc R . . . .
B00Y B 0.7046(3) 0.3841(3) 0.8060(2) 0.0473(7) Uani 1 1 d . . . . .
C00Z C 0.8645(4) 0.4334(4) 1.0561(3) 0.0819(10) Uani 1 1 d . . . . .
H00Z H 0.8662 0.5000 1.0996 0.098 Uiso 1 1 calc R . . . .
C010 C 0.2887(4) 0.4689(3) 0.5626(3) 0.0865(11) Uani 1 1 d . . . . .
H010 H 0.3121 0.5292 0.5095 0.104 Uiso 1 1 calc R . . . .
C011 C 0.9288(4) 0.2159(4) 1.0124(3) 0.0970(13) Uani 1 1 d . . . . .
H011 H 0.9749 0.1338 1.0262 0.116 Uiso 1 1 calc R . . . .
C012 C 0.9296(4) 0.3140(4) 1.0777(3) 0.0959(12) Uani 1 1 d . . . . .
H012 H 0.9750 0.2983 1.1368 0.115 Uiso 1 1 calc R . . . .


_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
Cl01 C00G 1.744(3) . ?
O002 C007 1.289(3) . ?
O002 B00Y 1.584(3) . ?
O003 C009 1.344(3) . ?
O003 B00V 1.474(3) . ?
N004 N005 1.400(2) . ?
N004 C007 1.309(3) . ?
N004 B00V 1.567(3) . ?
N005 C00C 1.306(3) . ?
N005 B00Y 1.607(3) . ?
N006 C00D 1.389(3) . ?
N006 C00J 1.342(3) . ?
N006 B00V 1.546(3) . ?
C007 C008 1.443(3) . ?
C008 C009 1.407(3) . ?
C008 C00B 1.397(3) . ?
C009 C00H 1.395(3) . ?
C00A C00K 1.384(4) . ?
C00A B00V 1.597(4) . ?
C00A C00W 1.384(4) . ?
C00B H00B 0.9300 . ?
C00B C00G 1.368(3) . ?
C00C H00C 0.9300 . ?
C00C C00D 1.403(3) . ?
C00D C00N 1.394(3) . ?
C00E C00M 1.389(4) . ?
C00E C00P 1.396(4) . ?
C00E B00Y 1.595(4) . ?
C00F C00L 1.381(4) . ?
C00F C00Q 1.387(4) . ?
C00F B00Y 1.589(4) . ?
C00G C00I 1.386(4) . ?
C00H H00H 0.9300 . ?
C00H C00I 1.376(4) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00O 1.392(4) . ?
C00K H00K 0.9300 . ?
C00K C00U 1.375(4) . ?
C00L H00L 0.9300 . ?
C00L C00Z 1.400(4) . ?
C00M H00M 0.9300 . ?
C00M C00T 1.397(4) . ?
C00N H00N 0.9300 . ?
C00N C00O 1.373(4) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00X 1.379(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C011 1.380(4) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.370(5) . ?
C00R C00X 1.363(5) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.377(4) . ?
C00S C010 1.349(4) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C010 1.375(4) . ?
C00X H00X 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C012 1.352(5) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C012 1.373(5) . ?
C012 H012 0.9300 . ?

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
C007 O002 B00Y 109.14(18) . . ?
C009 O003 B00V 122.96(18) . . ?
N005 N004 B00V 124.41(19) . . ?
C007 N004 N005 108.89(18) . . ?
C007 N004 B00V 126.69(19) . . ?
N004 N005 B00Y 107.32(17) . . ?
C00C N005 N004 116.13(18) . . ?
C00C N005 B00Y 135.42(19) . . ?
C00D N006 B00V 120.08(19) . . ?
C00J N006 C00D 107.0(2) . . ?
C00J N006 B00V 131.1(2) . . ?
O002 C007 N004 116.7(2) . . ?
O002 C007 C008 125.3(2) . . ?
N004 C007 C008 117.9(2) . . ?
C009 C008 C007 117.8(2) . . ?
C00B C008 C007 121.1(2) . . ?
C00B C008 C009 120.8(2) . . ?
O003 C009 C008 122.8(2) . . ?
O003 C009 C00H 118.9(2) . . ?
C00H C009 C008 118.3(2) . . ?
C00K C00A B00V 122.9(2) . . ?
C00K C00A C00W 115.1(3) . . ?
C00W C00A B00V 121.9(2) . . ?
C008 C00B H00B 120.3 . . ?
C00G C00B C008 119.3(2) . . ?
C00G C00B H00B 120.3 . . ?
N005 C00C H00C 118.0 . . ?
N005 C00C C00D 124.0(2) . . ?
C00D C00C H00C 118.0 . . ?
N006 C00D C00C 121.0(2) . . ?
N006 C00D C00N 108.5(2) . . ?
C00N C00D C00C 130.2(2) . . ?
C00M C00E C00P 115.7(3) . . ?
C00M C00E B00Y 124.2(2) . . ?
C00P C00E B00Y 120.0(3) . . ?
C00L C00F C00Q 116.3(2) . . ?
C00L C00F B00Y 122.4(2) . . ?
C00Q C00F B00Y 121.2(2) . . ?
C00B C00G Cl01 119.9(2) . . ?
C00B C00G C00I 120.6(2) . . ?
C00I C00G Cl01 119.5(2) . . ?
C009 C00H H00H 119.8 . . ?
C00I C00H C009 120.4(2) . . ?
C00I C00H H00H 119.8 . . ?
C00G C00I H00I 119.7 . . ?
C00H C00I C00G 120.6(2) . . ?
C00H C00I H00I 119.7 . . ?
N006 C00J H00J 124.9 . . ?
N006 C00J C00O 110.1(2) . . ?
C00O C00J H00J 124.9 . . ?
C00A C00K H00K 118.7 . . ?
C00U C00K C00A 122.6(3) . . ?
C00U C00K H00K 118.7 . . ?
C00F C00L H00L 119.1 . . ?
C00F C00L C00Z 121.8(3) . . ?
C00Z C00L H00L 119.1 . . ?
C00E C00M H00M 118.9 . . ?
C00E C00M C00T 122.3(3) . . ?
C00T C00M H00M 118.9 . . ?
C00D C00N H00N 126.4 . . ?
C00O C00N C00D 107.2(2) . . ?
C00O C00N H00N 126.4 . . ?
C00J C00O H00O 126.5 . . ?
C00N C00O C00J 107.1(2) . . ?
C00N C00O H00O 126.5 . . ?
C00E C00P H00P 118.7 . . ?
C00X C00P C00E 122.6(3) . . ?
C00X C00P H00P 118.7 . . ?
C00F C00Q H00Q 118.9 . . ?
C011 C00Q C00F 122.2(3) . . ?
C011 C00Q H00Q 118.9 . . ?
C00T C00R H00R 119.8 . . ?
C00X C00R H00R 119.8 . . ?
C00X C00R C00T 120.3(3) . . ?
C00U C00S H00S 120.7 . . ?
C010 C00S H00S 120.7 . . ?
C010 C00S C00U 118.5(3) . . ?
C00M C00T H00T 120.4 . . ?
C00R C00T C00M 119.3(3) . . ?
C00R C00T H00T 120.4 . . ?
C00K C00U C00S 120.2(3) . . ?
C00K C00U H00U 119.9 . . ?
C00S C00U H00U 119.9 . . ?
O003 B00V N004 105.2(2) . . ?
O003 B00V N006 111.0(2) . . ?
O003 B00V C00A 113.8(2) . . ?
N004 B00V C00A 111.7(2) . . ?
N006 B00V N004 102.03(18) . . ?
N006 B00V C00A 112.3(2) . . ?
C00A C00W H00W 118.7 . . ?
C010 C00W C00A 122.6(3) . . ?
C010 C00W H00W 118.7 . . ?
C00P C00X H00X 120.1 . . ?
C00R C00X C00P 119.8(3) . . ?
C00R C00X H00X 120.1 . . ?
O002 B00Y N005 94.87(17) . . ?
O002 B00Y C00E 107.36(19) . . ?
O002 B00Y C00F 111.0(2) . . ?
C00E B00Y N005 111.1(2) . . ?
C00F B00Y N005 110.20(19) . . ?
C00F B00Y C00E 119.6(2) . . ?
C00L C00Z H00Z 120.1 . . ?
C012 C00Z C00L 119.9(3) . . ?
C012 C00Z H00Z 120.1 . . ?
C00S C010 C00W 121.0(3) . . ?
C00S C010 H010 119.5 . . ?
C00W C010 H010 119.5 . . ?
C00Q C011 H011 120.1 . . ?
C012 C011 C00Q 119.8(3) . . ?
C012 C011 H011 120.1 . . ?
C00Z C012 C011 120.0(3) . . ?
C00Z C012 H012 120.0 . . ?
C011 C012 H012 120.0 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20210612f_0m_pl
_audit_block_doi                 10.5517/ccdc.csd.cc2919b0
_database_code_depnum_ccdc_archive 'CCDC 2116411'
loop_
_audit_author_name
_audit_author_address
'Changjiang Yu'
;Anhui Normal University
China
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2021-10-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r1)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H27 B2 N3 O2'
_chemical_formula_sum            'C32 H27 B2 N3 O2'
_chemical_formula_weight         507.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.6663(7)
_cell_length_b                   10.0753(8)
_cell_length_c                   14.4164(13)
_cell_angle_alpha                92.413(3)
_cell_angle_beta                 101.539(3)
_cell_angle_gamma                93.307(3)
_cell_volume                     1371.29(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1066 before and 0.0814 after correction.
The Ratio of minimum to maximum transmission is 0.8187.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21747
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.828
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3706
_reflns_number_total             4767
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0839
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+2.7376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.1961
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013)
2.b Idealised Me refined as rotating group:
 C00P(H00A,H00B,H00D), C00U(H00E,H00F,H00P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.4513(2) 0.2274(2) 0.17467(16) 0.0424(6) Uani 1 1 d . . . . .
O002 O 0.6177(2) 0.6008(2) 0.26665(17) 0.0435(6) Uani 1 1 d . . . . .
N003 N 0.6212(3) 0.1563(2) 0.31379(18) 0.0357(6) Uani 1 1 d . . . . .
N004 N 0.6374(3) 0.3834(2) 0.26185(18) 0.0334(6) Uani 1 1 d . . . . .
N005 N 0.7333(3) 0.4276(2) 0.34473(18) 0.0360(6) Uani 1 1 d . . . . .
C006 C 0.7017(3) 0.2094(3) 0.4001(2) 0.0371(7) Uani 1 1 d . . . . .
C007 C 0.5736(3) 0.4861(3) 0.2242(2) 0.0348(7) Uani 1 1 d . . . . .
C008 C 0.4573(3) 0.4615(3) 0.1440(2) 0.0363(7) Uani 1 1 d . . . . .
C009 C 0.7525(3) 0.6536(3) 0.4436(2) 0.0391(7) Uani 1 1 d . . . . .
C00A C 0.7029(4) 0.1904(3) 0.1526(2) 0.0403(8) Uani 1 1 d . . . . .
C00B C 0.5811(4) 0.0284(3) 0.3264(3) 0.0449(8) Uani 1 1 d . . . . .
C00C C 0.7562(3) 0.3414(3) 0.4115(2) 0.0375(7) Uani 1 1 d . . . . .
H00C H 0.8123 0.3705 0.4698 0.045 Uiso 1 1 calc R . . . .
C00D C 0.4008(3) 0.3297(3) 0.1228(2) 0.0387(7) Uani 1 1 d . . . . .
C00E C 0.8867(4) 0.6296(3) 0.2948(2) 0.0414(8) Uani 1 1 d . . . . .
C00F C 0.7070(4) 0.1122(4) 0.4672(3) 0.0487(9) Uani 1 1 d . . . . .
C00G C 0.6313(4) 0.0003(4) 0.4204(3) 0.0522(9) Uani 1 1 d . . . . .
H00G H 0.6164 -0.0804 0.4472 0.063 Uiso 1 1 calc R . . . .
C00H C 0.3998(4) 0.5647(4) 0.0906(3) 0.0477(8) Uani 1 1 d . . . . .
H00H H 0.4392 0.6514 0.1046 0.057 Uiso 1 1 calc R . . . .
C00I C 0.8676(4) 0.7310(4) 0.4967(3) 0.0504(9) Uani 1 1 d . . . . .
H00I H 0.9466 0.7481 0.4703 0.061 Uiso 1 1 calc R . . . .
C00J C 0.8887(4) 0.7510(4) 0.2528(3) 0.0547(9) Uani 1 1 d . . . . .
H00J H 0.8153 0.8062 0.2544 0.066 Uiso 1 1 calc R . . . .
C00K C 0.2845(4) 0.3055(4) 0.0489(3) 0.0511(9) Uani 1 1 d . . . . .
H00K H 0.2442 0.2193 0.0340 0.061 Uiso 1 1 calc R . . . .
C00L C 0.2852(4) 0.5385(4) 0.0175(3) 0.0576(10) Uani 1 1 d . . . . .
H00L H 0.2463 0.6072 -0.0180 0.069 Uiso 1 1 calc R . . . .
C00M C 0.6378(4) 0.6334(4) 0.4873(3) 0.0551(10) Uani 1 1 d . . . . .
H00M H 0.5581 0.5827 0.4547 0.066 Uiso 1 1 calc R . . . .
C00N C 0.2284(4) 0.4097(4) -0.0027(3) 0.0609(11) Uani 1 1 d . . . . .
H00N H 0.1506 0.3921 -0.0521 0.073 Uiso 1 1 calc R . . . .
C00O C 0.8488(4) 0.2159(4) 0.1793(3) 0.0592(10) Uani 1 1 d . . . . .
H00O H 0.8864 0.2555 0.2391 0.071 Uiso 1 1 calc R . . . .
C00P C 0.4968(5) -0.0602(4) 0.2481(3) 0.0638(11) Uani 1 1 d . . . . .
H00A H 0.4035 -0.0294 0.2303 0.096 Uiso 1 1 calc GR . . . .
H00B H 0.4903 -0.1493 0.2687 0.096 Uiso 1 1 calc GR . . . .
H00D H 0.5420 -0.0593 0.1945 0.096 Uiso 1 1 calc GR . . . .
C00Q C 0.6536(5) 0.1293(4) 0.0637(3) 0.0577(10) Uani 1 1 d . . . . .
H00Q H 0.5568 0.1102 0.0431 0.069 Uiso 1 1 calc R . . . .
C00R C 0.9993(4) 0.5534(4) 0.2902(3) 0.0618(11) Uani 1 1 d . . . . .
H00R H 1.0032 0.4720 0.3184 0.074 Uiso 1 1 calc R . . . .
C00S C 0.8692(5) 0.7835(4) 0.5871(3) 0.0642(11) Uani 1 1 d . . . . .
H00S H 0.9480 0.8349 0.6202 0.077 Uiso 1 1 calc R . . . .
C00U C 0.7746(5) 0.1300(4) 0.5698(3) 0.0731(13) Uani 1 1 d . . . . .
H00E H 0.8674 0.0972 0.5798 0.110 Uiso 1 1 calc GR . . . .
H00F H 0.7181 0.0815 0.6064 0.110 Uiso 1 1 calc GR . . . .
H00P H 0.7819 0.2229 0.5894 0.110 Uiso 1 1 calc GR . . . .
C00W C 0.9972(5) 0.7920(5) 0.2085(3) 0.0703(13) Uani 1 1 d . . . . .
H00W H 0.9961 0.8744 0.1817 0.084 Uiso 1 1 calc R . . . .
C00X C 0.7537(5) 0.7596(5) 0.6279(3) 0.0673(12) Uani 1 1 d . . . . .
H00X H 0.7545 0.7931 0.6892 0.081 Uiso 1 1 calc R . . . .
C00Y C 1.1048(5) 0.7136(6) 0.2038(3) 0.0758(14) Uani 1 1 d . . . . .
H00Y H 1.1763 0.7410 0.1729 0.091 Uiso 1 1 calc R . . . .
C00Z C 0.6380(5) 0.6859(5) 0.5773(3) 0.0714(13) Uani 1 1 d . . . . .
H00Z H 0.5586 0.6711 0.6038 0.086 Uiso 1 1 calc R . . . .
C010 C 0.7443(6) 0.0955(5) 0.0040(3) 0.0759(14) Uani 1 1 d . . . . .
H010 H 0.7081 0.0535 -0.0553 0.091 Uiso 1 1 calc R . . . .
C011 C 1.1076(5) 0.5944(5) 0.2446(4) 0.0772(14) Uani 1 1 d . . . . .
H011 H 1.1816 0.5401 0.2421 0.093 Uiso 1 1 calc R . . . .
C012 C 0.8871(6) 0.1244(5) 0.0329(3) 0.0773(15) Uani 1 1 d . . . . .
H012 H 0.9479 0.1029 -0.0071 0.093 Uiso 1 1 calc R . . . .
C013 C 0.9401(5) 0.1846(5) 0.1200(3) 0.0768(14) Uani 1 1 d . . . . .
H013 H 1.0370 0.2045 0.1397 0.092 Uiso 1 1 calc R . . . .
B00T B 0.7576(4) 0.5853(3) 0.3424(3) 0.0362(8) Uani 1 1 d . . . . .
B00V B 0.6007(4) 0.2351(3) 0.2226(3) 0.0376(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00D 1.355(4) . ?
O001 B00V 1.467(4) . ?
O002 C007 1.293(4) . ?
O002 B00T 1.579(4) . ?
N003 C006 1.396(4) . ?
N003 C00B 1.355(4) . ?
N003 B00V 1.550(4) . ?
N004 N005 1.396(3) . ?
N004 C007 1.317(4) . ?
N004 B00V 1.570(4) . ?
N005 C00C 1.318(4) . ?
N005 B00T 1.596(4) . ?
C006 C00C 1.392(4) . ?
C006 C00F 1.401(5) . ?
C007 C008 1.443(4) . ?
C008 C00D 1.403(4) . ?
C008 C00H 1.395(4) . ?
C009 C00I 1.392(5) . ?
C009 C00M 1.390(5) . ?
C009 B00T 1.598(5) . ?
C00A C00O 1.391(5) . ?
C00A C00Q 1.379(5) . ?
C00A B00V 1.615(5) . ?
C00B C00G 1.392(5) . ?
C00B C00P 1.483(5) . ?
C00C H00C 0.9300 . ?
C00D C00K 1.388(5) . ?
C00E C00J 1.389(5) . ?
C00E C00R 1.378(5) . ?
C00E B00T 1.590(5) . ?
C00F C00G 1.381(5) . ?
C00F C00U 1.492(5) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00H C00L 1.373(5) . ?
C00I H00I 0.9300 . ?
C00I C00S 1.383(5) . ?
C00J H00J 0.9300 . ?
C00J C00W 1.385(6) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.385(5) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.376(6) . ?
C00M H00M 0.9300 . ?
C00M C00Z 1.380(6) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C013 1.386(6) . ?
C00P H00A 0.9600 . ?
C00P H00B 0.9600 . ?
C00P H00D 0.9600 . ?
C00Q H00Q 0.9300 . ?
C00Q C010 1.392(6) . ?
C00R H00R 0.9300 . ?
C00R C011 1.396(6) . ?
C00S H00S 0.9300 . ?
C00S C00X 1.376(6) . ?
C00U H00E 0.9600 . ?
C00U H00F 0.9600 . ?
C00U H00P 0.9600 . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.353(7) . ?
C00X H00X 0.9300 . ?
C00X C00Z 1.366(7) . ?
C00Y H00Y 0.9300 . ?
C00Y C011 1.358(7) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C012 1.370(7) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C013 1.360(7) . ?
C013 H013 0.9300 . ?

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
C00D O001 B00V 119.1(2) . . ?
C007 O002 B00T 109.2(2) . . ?
C006 N003 B00V 122.2(2) . . ?
C00B N003 C006 107.4(3) . . ?
C00B N003 B00V 130.2(3) . . ?
N005 N004 B00V 126.6(2) . . ?
C007 N004 N005 108.8(2) . . ?
C007 N004 B00V 124.4(3) . . ?
N004 N005 B00T 107.4(2) . . ?
C00C N005 N004 115.9(2) . . ?
C00C N005 B00T 134.7(3) . . ?
N003 C006 C00F 108.7(3) . . ?
C00C C006 N003 121.6(3) . . ?
C00C C006 C00F 129.5(3) . . ?
O002 C007 N004 115.7(3) . . ?
O002 C007 C008 125.9(3) . . ?
N004 C007 C008 118.4(3) . . ?
C00D C008 C007 117.6(3) . . ?
C00H C008 C007 121.7(3) . . ?
C00H C008 C00D 120.7(3) . . ?
C00I C009 B00T 121.7(3) . . ?
C00M C009 C00I 115.4(3) . . ?
C00M C009 B00T 122.7(3) . . ?
C00O C00A B00V 120.4(3) . . ?
C00Q C00A C00O 116.0(3) . . ?
C00Q C00A B00V 123.5(3) . . ?
N003 C00B C00G 109.1(3) . . ?
N003 C00B C00P 122.1(3) . . ?
C00G C00B C00P 128.8(3) . . ?
N005 C00C C006 124.1(3) . . ?
N005 C00C H00C 118.0 . . ?
C006 C00C H00C 118.0 . . ?
O001 C00D C008 122.4(3) . . ?
O001 C00D C00K 119.3(3) . . ?
C00K C00D C008 118.3(3) . . ?
C00J C00E B00T 119.8(3) . . ?
C00R C00E C00J 115.9(3) . . ?
C00R C00E B00T 124.3(3) . . ?
C006 C00F C00U 126.3(3) . . ?
C00G C00F C006 106.3(3) . . ?
C00G C00F C00U 127.3(3) . . ?
C00B C00G H00G 125.7 . . ?
C00F C00G C00B 108.5(3) . . ?
C00F C00G H00G 125.7 . . ?
C008 C00H H00H 119.9 . . ?
C00L C00H C008 120.1(3) . . ?
C00L C00H H00H 119.9 . . ?
C009 C00I H00I 118.6 . . ?
C00S C00I C009 122.7(4) . . ?
C00S C00I H00I 118.6 . . ?
C00E C00J H00J 119.1 . . ?
C00W C00J C00E 121.7(4) . . ?
C00W C00J H00J 119.1 . . ?
C00D C00K H00K 120.0 . . ?
C00N C00K C00D 120.0(3) . . ?
C00N C00K H00K 120.0 . . ?
C00H C00L H00L 120.3 . . ?
C00H C00L C00N 119.3(3) . . ?
C00N C00L H00L 120.3 . . ?
C009 C00M H00M 118.8 . . ?
C00Z C00M C009 122.3(4) . . ?
C00Z C00M H00M 118.8 . . ?
C00K C00N H00N 119.2 . . ?
C00L C00N C00K 121.5(4) . . ?
C00L C00N H00N 119.2 . . ?
C00A C00O H00O 118.8 . . ?
C013 C00O C00A 122.5(4) . . ?
C013 C00O H00O 118.8 . . ?
C00B C00P H00A 109.5 . . ?
C00B C00P H00B 109.5 . . ?
C00B C00P H00D 109.5 . . ?
H00A C00P H00B 109.5 . . ?
H00A C00P H00D 109.5 . . ?
H00B C00P H00D 109.5 . . ?
C00A C00Q H00Q 119.0 . . ?
C00A C00Q C010 122.1(4) . . ?
C010 C00Q H00Q 119.0 . . ?
C00E C00R H00R 118.9 . . ?
C00E C00R C011 122.2(4) . . ?
C011 C00R H00R 118.9 . . ?
C00I C00S H00S 120.1 . . ?
C00X C00S C00I 119.8(4) . . ?
C00X C00S H00S 120.1 . . ?
C00F C00U H00E 109.5 . . ?
C00F C00U H00F 109.5 . . ?
C00F C00U H00P 109.5 . . ?
H00E C00U H00F 109.5 . . ?
H00E C00U H00P 109.5 . . ?
H00F C00U H00P 109.5 . . ?
C00J C00W H00W 119.6 . . ?
C00Y C00W C00J 120.7(4) . . ?
C00Y C00W H00W 119.6 . . ?
C00S C00X H00X 120.4 . . ?
C00Z C00X C00S 119.1(4) . . ?
C00Z C00X H00X 120.4 . . ?
C00W C00Y H00Y 120.2 . . ?
C00W C00Y C011 119.5(4) . . ?
C011 C00Y H00Y 120.2 . . ?
C00M C00Z H00Z 119.7 . . ?
C00X C00Z C00M 120.6(4) . . ?
C00X C00Z H00Z 119.7 . . ?
C00Q C010 H010 120.2 . . ?
C012 C010 C00Q 119.7(4) . . ?
C012 C010 H010 120.2 . . ?
C00R C011 H011 120.1 . . ?
C00Y C011 C00R 119.9(4) . . ?
C00Y C011 H011 120.1 . . ?
C010 C012 H012 119.9 . . ?
C013 C012 C010 120.1(4) . . ?
C013 C012 H012 119.9 . . ?
C00O C013 H013 120.2 . . ?
C012 C013 C00O 119.5(5) . . ?
C012 C013 H013 120.2 . . ?
O002 B00T N005 94.6(2) . . ?
O002 B00T C009 112.3(3) . . ?
O002 B00T C00E 107.0(3) . . ?
N005 B00T C009 109.8(3) . . ?
C00E B00T N005 113.0(3) . . ?
C00E B00T C009 117.7(3) . . ?
O001 B00V N003 110.9(3) . . ?
O001 B00V N004 106.1(3) . . ?
O001 B00V C00A 112.3(3) . . ?
N003 B00V N004 103.1(3) . . ?
N003 B00V C00A 112.3(3) . . ?
N004 B00V C00A 111.6(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
O001 C00D C00K C00N 177.7(3) . . . . ?
O002 C007 C008 C00D -163.7(3) . . . . ?
O002 C007 C008 C00H 14.6(5) . . . . ?
N003 C006 C00C N005 2.5(5) . . . . ?
N003 C006 C00F C00G 0.9(4) . . . . ?
N003 C006 C00F C00U -176.1(4) . . . . ?
N003 C00B C00G C00F -1.2(4) . . . . ?
N004 N005 C00C C006 6.1(4) . . . . ?
N004 N005 B00T O002 19.5(3) . . . . ?
N004 N005 B00T C009 135.2(3) . . . . ?
N004 N005 B00T C00E -91.2(3) . . . . ?
N004 C007 C008 C00D 12.5(4) . . . . ?
N004 C007 C008 C00H -169.2(3) . . . . ?
N005 N004 C007 O002 4.0(4) . . . . ?
N005 N004 C007 C008 -172.6(3) . . . . ?
N005 N004 B00V O001 147.3(3) . . . . ?
N005 N004 B00V N003 30.6(4) . . . . ?
N005 N004 B00V C00A -90.1(3) . . . . ?
C006 N003 C00B C00G 1.7(4) . . . . ?
C006 N003 C00B C00P -178.3(3) . . . . ?
C006 N003 B00V O001 -132.9(3) . . . . ?
C006 N003 B00V N004 -19.7(4) . . . . ?
C006 N003 B00V C00A 100.6(3) . . . . ?
C006 C00F C00G C00B 0.2(4) . . . . ?
C007 O002 B00T N005 -17.6(3) . . . . ?
C007 O002 B00T C009 -131.2(3) . . . . ?
C007 O002 B00T C00E 98.2(3) . . . . ?
C007 N004 N005 C00C 149.8(3) . . . . ?
C007 N004 N005 B00T -16.3(3) . . . . ?
C007 N004 B00V O001 -27.6(4) . . . . ?
C007 N004 B00V N003 -144.2(3) . . . . ?
C007 N004 B00V C00A 95.1(3) . . . . ?
C007 C008 C00D O001 0.1(5) . . . . ?
C007 C008 C00D C00K 176.8(3) . . . . ?
C007 C008 C00H C00L -177.0(3) . . . . ?
C008 C00D C00K C00N 0.9(5) . . . . ?
C008 C00H C00L C00N -0.3(6) . . . . ?
C009 C00I C00S C00X 0.1(6) . . . . ?
C009 C00M C00Z C00X -0.8(7) . . . . ?
C00A C00O C013 C012 -1.2(7) . . . . ?
C00A C00Q C010 C012 -0.7(7) . . . . ?
C00B N003 C006 C00C -178.3(3) . . . . ?
C00B N003 C006 C00F -1.6(4) . . . . ?
C00B N003 B00V O001 53.4(4) . . . . ?
C00B N003 B00V N004 166.5(3) . . . . ?
C00B N003 B00V C00A -73.2(4) . . . . ?
C00C N005 B00T O002 -142.8(3) . . . . ?
C00C N005 B00T C009 -27.0(5) . . . . ?
C00C N005 B00T C00E 106.6(4) . . . . ?
C00C C006 C00F C00G 177.2(3) . . . . ?
C00C C006 C00F C00U 0.2(6) . . . . ?
C00D O001 B00V N003 150.6(3) . . . . ?
C00D O001 B00V N004 39.3(4) . . . . ?
C00D O001 B00V C00A -82.9(3) . . . . ?
C00D C008 C00H C00L 1.1(5) . . . . ?
C00D C00K C00N C00L -0.1(6) . . . . ?
C00E C00J C00W C00Y 0.8(6) . . . . ?
C00E C00R C011 C00Y 0.7(7) . . . . ?
C00F C006 C00C N005 -173.4(3) . . . . ?
C00H C008 C00D O001 -178.1(3) . . . . ?
C00H C008 C00D C00K -1.4(5) . . . . ?
C00H C00L C00N C00K -0.2(6) . . . . ?
C00I C009 C00M C00Z -0.3(6) . . . . ?
C00I C009 B00T O002 -136.1(3) . . . . ?
C00I C009 B00T N005 120.0(3) . . . . ?
C00I C009 B00T C00E -11.2(5) . . . . ?
C00I C00S C00X C00Z -1.2(7) . . . . ?
C00J C00E C00R C011 -1.1(6) . . . . ?
C00J C00E B00T O002 51.2(4) . . . . ?
C00J C00E B00T N005 154.0(3) . . . . ?
C00J C00E B00T C009 -76.3(4) . . . . ?
C00J C00W C00Y C011 -1.3(7) . . . . ?
C00M C009 C00I C00S 0.6(5) . . . . ?
C00M C009 B00T O002 48.1(4) . . . . ?
C00M C009 B00T N005 -55.8(4) . . . . ?
C00M C009 B00T C00E 173.0(3) . . . . ?
C00O C00A C00Q C010 -0.2(6) . . . . ?
C00O C00A B00V O001 167.2(3) . . . . ?
C00O C00A B00V N003 -67.1(4) . . . . ?
C00O C00A B00V N004 48.2(4) . . . . ?
C00P C00B C00G C00F 178.8(4) . . . . ?
C00Q C00A C00O C013 1.1(6) . . . . ?
C00Q C00A B00V O001 -11.0(4) . . . . ?
C00Q C00A B00V N003 114.8(4) . . . . ?
C00Q C00A B00V N004 -130.0(3) . . . . ?
C00Q C010 C012 C013 0.7(7) . . . . ?
C00R C00E C00J C00W 0.4(6) . . . . ?
C00R C00E B00T O002 -127.4(4) . . . . ?
C00R C00E B00T N005 -24.6(5) . . . . ?
C00R C00E B00T C009 105.0(4) . . . . ?
C00S C00X C00Z C00M 1.5(7) . . . . ?
C00U C00F C00G C00B 177.1(4) . . . . ?
C00W C00Y C011 C00R 0.5(7) . . . . ?
C010 C012 C013 C00O 0.2(7) . . . . ?
B00T O002 C007 N004 10.4(4) . . . . ?
B00T O002 C007 C008 -173.3(3) . . . . ?
B00T N005 C00C C006 167.3(3) . . . . ?
B00T C009 C00I C00S -175.5(3) . . . . ?
B00T C009 C00M C00Z 175.8(4) . . . . ?
B00T C00E C00J C00W -178.4(3) . . . . ?
B00T C00E C00R C011 177.6(4) . . . . ?
B00V O001 C00D C008 -29.3(4) . . . . ?
B00V O001 C00D C00K 154.0(3) . . . . ?
B00V N003 C006 C00C 6.7(5) . . . . ?
B00V N003 C006 C00F -176.7(3) . . . . ?
B00V N003 C00B C00G 176.2(3) . . . . ?
B00V N003 C00B C00P -3.8(6) . . . . ?
B00V N004 N005 C00C -25.7(4) . . . . ?
B00V N004 N005 B00T 168.2(3) . . . . ?
B00V N004 C007 O002 179.6(3) . . . . ?
B00V N004 C007 C008 3.0(4) . . . . ?
B00V C00A C00O C013 -177.2(4) . . . . ?
B00V C00A C00Q C010 178.1(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2c
_database_code_depnum_ccdc_archive 'CCDC 2251718'
loop_
_audit_author_name
_audit_author_address
'Changjiang Yu'
;Anhui Normal University
China
;
_audit_update_record             
;
2024-10-06 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2024-10-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H40 B4 N6 O4, 0.8[CH2Cl2]'
_chemical_formula_sum            'C54 H40 B4 N6 O4'
_chemical_formula_weight         880.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.483(5)
_cell_length_b                   16.607(5)
_cell_length_c                   18.455(5)
_cell_angle_alpha                63.503(19)
_cell_angle_beta                 76.50(2)
_cell_angle_gamma                65.205(19)
_cell_volume                     3849(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    6224
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      55.562
_cell_measurement_theta_min      2.679
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.6064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0814 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.8053.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1374
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39970
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        63.013
_diffrn_reflns_theta_max         63.013
_diffrn_reflns_theta_min         2.680
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4955
_reflns_number_total             12377
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1137
_refine_ls_number_reflns         12377
_refine_ls_number_restraints     907
_refine_ls_R_factor_all          0.1831
_refine_ls_R_factor_gt           0.0830
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1701P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2454
_refine_ls_wR_factor_ref         0.3057
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 O3, C30, N4, B3, N5, C24, N6, B4, C22, C23, O5, C66, N7, B5, N8, N9, C60, C61,
  O4, B4, C58, C59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C31A \\sim C32A
\\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37 \\sim C38 \\sim C39 \\sim
C40 \\sim C41 \\sim C42 \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A
\\sim C42A \\sim B4: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C49A \\sim C50A
\\sim C51A \\sim C52A \\sim C53A \\sim C54A \\sim B2 \\sim C43 \\sim C44 \\sim
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C43A \\sim C44A \\sim C45A \\sim C46A
\\sim C47A \\sim C48A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Same fragment restrains
{B2, C43A, C44A, C45A, C46A, C47A, C48A, C49A, C50A, C51A, C52A, C53A, C54A}
sigma for 1-2: 0.01, 1-3: 0.01
as in
{B2, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52, C53, C54}
{B4, C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A}
sigma for 1-2: 0.01, 1-3: 0.01
as in
{B4, C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42}
5. Others
 Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(C42A)=
 Sof(H42A)=1-FVAR(1)
 Sof(C31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=FVAR(1)
 Sof(C43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=
 Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(C50A)=Sof(H50A)=
 Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=
 Sof(H54A)=1-FVAR(2)
 Sof(C43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=
 Sof(H47)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=
 Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51),
 C52(H52), C53(H53), C54(H54), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C1(H1), C2(H2), C3(H3),
 C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C26(H26), C27(H27), C28(H28),
  C29(H29), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A),
 C38A(H38A), C39A(H39A), C40A(H40A), C41A(H41A), C42A(H42A), C44A(H44A),
 C45A(H45A), C46A(H46A), C47A(H47A), C48A(H48A), C50A(H50A), C51A(H51A),
 C52A(H52A), C53A(H53A), C54A(H54A), C00W(H00W), C018(H018), C55(H55), C56(H56),
  C57(H57), C59(H59), C62(H62), C63(H63), C64(H64), C65(H65), C68(H68),
 C69(H69), C70(H70), C71(H71), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77),
  C78(H78)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.2456(3) 0.8731(4) 0.8170(3) 0.0644(14) Uani 1 1 d . . . . .
B2 B -0.0335(4) 0.9377(5) 0.8273(4) 0.0834(14) Uani 1 1 d D U . . .
C43 C -0.064(4) 0.9564(13) 0.7427(12) 0.106(4) Uani 0.158(7) 1 d D U P A 1
C44 C -0.094(3) 1.0486(14) 0.6806(11) 0.120(4) Uani 0.158(7) 1 d D U P A 1
H44 H -0.099098 1.101757 0.688712 0.144 Uiso 0.158(7) 1 calc R U P A 1
C45 C -0.118(3) 1.061(2) 0.6051(12) 0.132(5) Uani 0.158(7) 1 d D U P A 1
H45 H -0.151545 1.122722 0.568745 0.158 Uiso 0.158(7) 1 calc R U P A 1
C46 C -0.091(4) 0.983(3) 0.5866(15) 0.128(5) Uani 0.158(7) 1 d D U P A 1
H46 H -0.101024 0.991176 0.535410 0.153 Uiso 0.158(7) 1 calc R U P A 1
C47 C -0.051(3) 0.892(2) 0.6433(15) 0.128(4) Uani 0.158(7) 1 d D U P A 1
H47 H -0.022529 0.839217 0.628637 0.154 Uiso 0.158(7) 1 calc R U P A 1
C48 C -0.052(3) 0.8792(15) 0.7238(14) 0.114(4) Uani 0.158(7) 1 d D U P A 1
H48 H -0.044817 0.818850 0.765267 0.136 Uiso 0.158(7) 1 calc R U P A 1
C49 C -0.1115(14) 0.995(4) 0.878(3) 0.088(4) Uani 0.158(7) 1 d D U P A 1
C50 C -0.086(2) 1.032(5) 0.923(3) 0.090(4) Uani 0.158(7) 1 d D U P A 1
H50 H -0.025906 1.034697 0.913570 0.108 Uiso 0.158(7) 1 calc R U P A 1
C51 C -0.149(2) 1.062(4) 0.980(3) 0.088(4) Uani 0.158(7) 1 d D U P A 1
H51 H -0.126739 1.074350 1.015774 0.106 Uiso 0.158(7) 1 calc R U P A 1
C52 C -0.241(2) 1.075(4) 0.985(3) 0.096(5) Uani 0.158(7) 1 d D U P A 1
H52 H -0.285731 1.109536 1.014542 0.115 Uiso 0.158(7) 1 calc R U P A 1
C53 C -0.2700(15) 1.037(4) 0.946(2) 0.098(4) Uani 0.158(7) 1 d D U P A 1
H53 H -0.332876 1.041350 0.953321 0.117 Uiso 0.158(7) 1 calc R U P A 1
C54 C -0.2033(11) 0.992(3) 0.896(2) 0.088(4) Uani 0.158(7) 1 d D U P A 1
H54 H -0.220638 0.959734 0.874465 0.105 Uiso 0.158(7) 1 calc R U P A 1
B3 B 0.4197(4) 0.8213(5) 0.5029(4) 0.0850(12) Uani 1 1 d . U . . .
B4 B 0.6839(4) 0.6427(6) 0.5431(4) 0.1056(14) Uani 1 1 d D U . . .
C31 C 0.7137(10) 0.6219(12) 0.6290(5) 0.114(3) Uani 0.606(11) 1 d D U P B 1
C32 C 0.7877(7) 0.6459(10) 0.6338(7) 0.126(3) Uani 0.606(11) 1 d D U P B 1
H32 H 0.825621 0.666170 0.587438 0.152 Uiso 0.606(11) 1 calc R U P B 1
C33 C 0.8063(10) 0.6400(12) 0.7077(8) 0.138(3) Uani 0.606(11) 1 d D U P B 1
H33 H 0.854786 0.658139 0.709391 0.166 Uiso 0.606(11) 1 calc R U P B 1
C34 C 0.7521(10) 0.6073(12) 0.7775(8) 0.131(4) Uani 0.606(11) 1 d D U P B 1
H34 H 0.757549 0.610920 0.825019 0.158 Uiso 0.606(11) 1 calc R U P B 1
C35 C 0.6902(9) 0.5695(11) 0.7747(6) 0.138(4) Uani 0.606(11) 1 d D U P B 1
H35 H 0.660652 0.537846 0.822572 0.166 Uiso 0.606(11) 1 calc R U P B 1
C36 C 0.6708(10) 0.5777(12) 0.7015(5) 0.132(3) Uani 0.606(11) 1 d D U P B 1
H36 H 0.627313 0.552534 0.701447 0.159 Uiso 0.606(11) 1 calc R U P B 1
C37 C 0.7661(7) 0.6031(11) 0.4844(5) 0.097(2) Uani 0.606(11) 1 d D U P B 1
C38 C 0.7628(7) 0.6455(12) 0.3997(5) 0.103(3) Uani 0.606(11) 1 d D U P B 1
H38 H 0.711206 0.701601 0.377018 0.124 Uiso 0.606(11) 1 calc R U P B 1
C39 C 0.8315(8) 0.6094(10) 0.3475(6) 0.108(3) Uani 0.606(11) 1 d D U P B 1
H39 H 0.827222 0.639473 0.291502 0.130 Uiso 0.606(11) 1 calc R U P B 1
C40 C 0.9071(7) 0.5253(10) 0.3840(7) 0.108(3) Uani 0.606(11) 1 d D U P B 1
H40 H 0.955161 0.500401 0.350419 0.130 Uiso 0.606(11) 1 calc R U P B 1
C41 C 0.9158(6) 0.4764(10) 0.4662(7) 0.120(3) Uani 0.606(11) 1 d D U P B 1
H41 H 0.966810 0.419126 0.487604 0.144 Uiso 0.606(11) 1 calc R U P B 1
C42 C 0.8439(6) 0.5165(8) 0.5176(6) 0.116(3) Uani 0.606(11) 1 d D U P B 1
H42 H 0.848209 0.485398 0.573594 0.139 Uiso 0.606(11) 1 calc R U P B 1
C1 C 0.3147(3) 1.0012(4) 0.8002(3) 0.0795(14) Uani 1 1 d . . . . .
H1 H 0.377587 0.960344 0.811045 0.095 Uiso 1 1 calc R U . . .
C2 C 0.2818(4) 1.1004(4) 0.7739(3) 0.0964(16) Uani 1 1 d . . . . .
H2 H 0.317654 1.137061 0.765894 0.116 Uiso 1 1 calc R U . . .
C3 C 0.1861(4) 1.1351(4) 0.7619(3) 0.0912(15) Uani 1 1 d . . . . .
H3 H 0.145620 1.199457 0.742682 0.109 Uiso 1 1 calc R U . . .
C4 C 0.1614(3) 1.0532(4) 0.7846(3) 0.0803(14) Uani 1 1 d . . . . .
C5 C 0.0722(3) 1.0487(4) 0.7872(3) 0.0835(14) Uani 1 1 d . . . . .
H5 H 0.020013 1.106271 0.771993 0.100 Uiso 1 1 calc R U . . .
C6 C 0.1103(3) 0.8086(4) 0.8753(3) 0.0715(13) Uani 1 1 d . . . . .
C7 C 0.1814(3) 0.7157(4) 0.9130(3) 0.0676(12) Uani 1 1 d . . . . .
C8 C 0.1636(4) 0.6292(4) 0.9452(3) 0.0884(15) Uani 1 1 d . . . . .
H8 H 0.103635 0.631348 0.941803 0.106 Uiso 1 1 calc R U . . .
C9 C 0.2329(5) 0.5430(5) 0.9810(3) 0.1079(18) Uani 1 1 d . . . . .
H9 H 0.220600 0.486345 1.001203 0.129 Uiso 1 1 calc R U . . .
C10 C 0.3207(4) 0.5392(4) 0.9874(3) 0.1069(18) Uani 1 1 d . . . . .
H10 H 0.368205 0.479776 1.011575 0.128 Uiso 1 1 calc R U . . .
C11 C 0.3395(4) 0.6226(5) 0.9584(3) 0.1011(17) Uani 1 1 d . . . . .
H11 H 0.398935 0.618802 0.965179 0.121 Uiso 1 1 calc R U . . .
C12 C 0.2715(3) 0.7124(4) 0.9190(3) 0.0703(12) Uani 1 1 d . . . . .
C13 C 0.2901(3) 0.8551(3) 0.7355(3) 0.0643(12) Uani 1 1 d . . . . .
C14 C 0.2435(3) 0.9089(4) 0.6634(3) 0.0799(14) Uani 1 1 d . . . . .
H14 H 0.182904 0.955056 0.663513 0.096 Uiso 1 1 calc R U . . .
C15 C 0.2825(3) 0.8975(4) 0.5922(3) 0.0880(15) Uani 1 1 d . . . . .
H15 H 0.247265 0.934820 0.546197 0.106 Uiso 1 1 calc R U . . .
C16 C 0.3746(3) 0.8305(4) 0.5874(3) 0.0787(14) Uani 1 1 d . . . . .
C17 C 0.4216(3) 0.7785(4) 0.6589(3) 0.0861(15) Uani 1 1 d . . . . .
H17 H 0.483352 0.734375 0.658449 0.103 Uiso 1 1 calc R U . . .
C18 C 0.3808(3) 0.7889(4) 0.7316(3) 0.0825(14) Uani 1 1 d . . . . .
H18 H 0.415064 0.750728 0.778053 0.099 Uiso 1 1 calc R U . . .
C19 C 0.3812(5) 1.0092(6) 0.3980(4) 0.122(2) Uani 1 1 d . . . . .
H19 H 0.316335 1.028642 0.393278 0.146 Uiso 1 1 calc R U . . .
C20 C 0.4353(6) 1.0716(5) 0.3650(4) 0.128(2) Uani 1 1 d . . . . .
H20 H 0.412798 1.138156 0.336294 0.153 Uiso 1 1 calc R U . . .
C21 C 0.5283(5) 1.0111(6) 0.3853(4) 0.114(2) Uani 1 1 d . . . . .
H21 H 0.580254 1.030596 0.370880 0.136 Uiso 1 1 calc R U . . .
C22 C 0.5320(4) 0.9154(5) 0.4312(3) 0.0998(13) Uani 1 1 d . U . . .
C23 C 0.6142(4) 0.8293(5) 0.4644(3) 0.1028(14) Uani 1 1 d . U . . .
H23 H 0.673502 0.834491 0.456681 0.123 Uiso 1 1 calc R U . . .
C24 C 0.5282(4) 0.6495(4) 0.5418(3) 0.0924(13) Uani 1 1 d . U . . .
C25 C 0.4450(4) 0.6296(5) 0.5460(3) 0.0991(19) Uani 1 1 d . . . . .
C26 C 0.4464(4) 0.5329(5) 0.5821(4) 0.115(2) Uani 1 1 d . . . . .
H26 H 0.499942 0.481350 0.607239 0.138 Uiso 1 1 calc R U . . .
C27 C 0.3691(6) 0.5180(7) 0.5791(5) 0.141(3) Uani 1 1 d . . . . .
H27 H 0.367528 0.456102 0.606086 0.169 Uiso 1 1 calc R U . . .
C28 C 0.2955(6) 0.5886(7) 0.5390(5) 0.142(3) Uani 1 1 d . . . . .
H28 H 0.245006 0.574330 0.535380 0.170 Uiso 1 1 calc R U . . .
C29 C 0.2901(5) 0.6863(6) 0.5007(4) 0.132(2) Uani 1 1 d . . . . .
H29 H 0.236849 0.735738 0.473378 0.159 Uiso 1 1 calc R U . . .
C30 C 0.3678(4) 0.7045(6) 0.5059(4) 0.1079(18) Uani 1 1 d . U . . .
N1 N 0.2419(2) 0.9717(3) 0.8078(2) 0.0699(10) Uani 1 1 d . . . . .
N2 N 0.0582(2) 0.9686(3) 0.8096(2) 0.0772(11) Uani 1 1 d . . . . .
N3 N 0.1373(2) 0.8844(3) 0.8341(2) 0.0677(10) Uani 1 1 d . . . . .
N4 N 0.4413(3) 0.9163(4) 0.4375(3) 0.0958(11) Uani 1 1 d . U . . .
N5 N 0.5188(2) 0.7413(3) 0.5121(2) 0.0828(9) Uani 1 1 d . U . . .
N6 N 0.6072(3) 0.7470(4) 0.5039(3) 0.0979(11) Uani 1 1 d . U . . .
O1 O 0.29223(19) 0.7938(2) 0.89003(18) 0.0757(9) Uani 1 1 d . . . . .
O2 O 0.01873(19) 0.8292(2) 0.88009(19) 0.0846(10) Uani 1 1 d . . . . .
O3 O 0.3625(2) 0.8017(3) 0.4667(2) 0.1047(11) Uani 1 1 d . U . . .
O4 O 0.6098(2) 0.5892(3) 0.5625(2) 0.1099(11) Uani 1 1 d . U . . .
C31A C 0.7207(14) 0.6432(19) 0.6168(7) 0.118(4) Uani 0.394(11) 1 d D U P B 2
C32A C 0.7795(12) 0.6949(15) 0.6017(9) 0.136(4) Uani 0.394(11) 1 d D U P B 2
H32A H 0.791450 0.734485 0.548776 0.163 Uiso 0.394(11) 1 calc R U P B 2
C33A C 0.8205(12) 0.6870(16) 0.6663(12) 0.140(4) Uani 0.394(11) 1 d D U P B 2
H33A H 0.866743 0.713368 0.655860 0.168 Uiso 0.394(11) 1 calc R U P B 2
C34A C 0.7913(17) 0.6398(17) 0.7457(10) 0.135(4) Uani 0.394(11) 1 d D U P B 2
H34A H 0.822723 0.626858 0.789143 0.162 Uiso 0.394(11) 1 calc R U P B 2
C35A C 0.7150(15) 0.6128(19) 0.7582(9) 0.133(4) Uani 0.394(11) 1 d D U P B 2
H35A H 0.681933 0.599011 0.808565 0.159 Uiso 0.394(11) 1 calc R U P B 2
C36A C 0.6871(16) 0.6062(17) 0.6955(6) 0.123(3) Uani 0.394(11) 1 d D U P B 2
H36A H 0.644121 0.575650 0.707241 0.147 Uiso 0.394(11) 1 calc R U P B 2
C37A C 0.7599(10) 0.6233(17) 0.4726(6) 0.101(3) Uani 0.394(11) 1 d D U P B 2
C38A C 0.7341(11) 0.6579(16) 0.3928(6) 0.096(3) Uani 0.394(11) 1 d D U P B 2
H38A H 0.671733 0.699423 0.380404 0.115 Uiso 0.394(11) 1 calc R U P B 2
C39A C 0.7955(11) 0.6341(15) 0.3317(7) 0.106(3) Uani 0.394(11) 1 d D U P B 2
H39A H 0.776119 0.657985 0.279697 0.127 Uiso 0.394(11) 1 calc R U P B 2
C40A C 0.8881(11) 0.5723(16) 0.3532(10) 0.109(4) Uani 0.394(11) 1 d D U P B 2
H40A H 0.932286 0.559121 0.312287 0.131 Uiso 0.394(11) 1 calc R U P B 2
C41A C 0.9192(8) 0.5292(15) 0.4300(10) 0.114(3) Uani 0.394(11) 1 d D U P B 2
H41A H 0.980989 0.485237 0.441685 0.137 Uiso 0.394(11) 1 calc R U P B 2
C42A C 0.8527(7) 0.5548(13) 0.4914(8) 0.107(3) Uani 0.394(11) 1 d D U P B 2
H42A H 0.870871 0.525833 0.544497 0.128 Uiso 0.394(11) 1 calc R U P B 2
C43A C -0.0613(7) 0.9427(5) 0.7470(4) 0.0978(17) Uani 0.842(7) 1 d D U P A 2
C44A C -0.0472(5) 1.0097(6) 0.6700(4) 0.119(2) Uani 0.842(7) 1 d D U P A 2
H44A H -0.020888 1.053331 0.664569 0.143 Uiso 0.842(7) 1 calc R U P A 2
C45A C -0.0729(6) 1.0116(8) 0.5999(5) 0.140(3) Uani 0.842(7) 1 d D U P A 2
H45A H -0.063091 1.056032 0.548693 0.168 Uiso 0.842(7) 1 calc R U P A 2
C46A C -0.1120(6) 0.9476(7) 0.6084(6) 0.129(2) Uani 0.842(7) 1 d D U P A 2
H46A H -0.131060 0.950433 0.562775 0.154 Uiso 0.842(7) 1 calc R U P A 2
C47A C -0.1236(5) 0.8796(6) 0.6826(5) 0.122(2) Uani 0.842(7) 1 d D U P A 2
H47A H -0.147875 0.834874 0.687128 0.146 Uiso 0.842(7) 1 calc R U P A 2
C48A C -0.0992(5) 0.8772(5) 0.7517(4) 0.1095(19) Uani 0.842(7) 1 d D U P A 2
H48A H -0.108159 0.831094 0.802084 0.131 Uiso 0.842(7) 1 calc R U P A 2
C49A C -0.1174(4) 0.9925(8) 0.8770(6) 0.0821(15) Uani 0.842(7) 1 d D U P A 2
C50A C -0.1009(5) 1.0219(8) 0.9312(6) 0.0898(18) Uani 0.842(7) 1 d D U P A 2
H50A H -0.038588 1.010864 0.937679 0.108 Uiso 0.842(7) 1 calc R U P A 2
C51A C -0.1744(4) 1.0668(8) 0.9755(6) 0.0953(19) Uani 0.842(7) 1 d D U P A 2
H51A H -0.160709 1.087461 1.009274 0.114 Uiso 0.842(7) 1 calc R U P A 2
C52A C -0.2651(4) 1.0809(7) 0.9703(5) 0.097(2) Uani 0.842(7) 1 d D U P A 2
H52A H -0.313469 1.108914 1.001963 0.117 Uiso 0.842(7) 1 calc R U P A 2
C53A C -0.2864(4) 1.0542(6) 0.9183(5) 0.103(2) Uani 0.842(7) 1 d D U P A 2
H53A H -0.349181 1.063301 0.915393 0.124 Uiso 0.842(7) 1 calc R U P A 2
C54A C -0.2127(3) 1.0124(6) 0.8687(4) 0.096(2) Uani 0.842(7) 1 d D U P A 2
H54A H -0.228000 0.998424 0.830891 0.115 Uiso 0.842(7) 1 calc R U P A 2
B5 B 0.0750(3) 0.4362(4) 0.8609(4) 0.0760(11) Uani 1 1 d . U . . .
B6 B 0.3437(3) 0.2664(4) 0.8976(4) 0.0720(15) Uani 1 1 d . . . . .
C00L C 0.0361(3) 0.4709(4) 0.9332(3) 0.0723(13) Uani 1 1 d . . . . .
C00W C 0.0308(3) 0.4385(4) 1.0762(3) 0.0785(13) Uani 1 1 d . . . . .
H00W H 0.053006 0.395382 1.127332 0.094 Uiso 1 1 calc R U . . .
C018 C 0.0660(3) 0.4098(4) 1.0111(3) 0.0843(15) Uani 1 1 d . . . . .
H018 H 0.110736 0.347965 1.020254 0.101 Uiso 1 1 calc R U . . .
C55 C -0.0502(3) 0.3701(4) 0.8544(3) 0.0979(17) Uani 1 1 d . . . . .
H55 H -0.099950 0.428842 0.833781 0.117 Uiso 1 1 calc R U . . .
C56 C -0.0566(4) 0.2790(5) 0.8799(4) 0.1096(19) Uani 1 1 d . . . . .
H56 H -0.108899 0.266222 0.878053 0.132 Uiso 1 1 calc R U . . .
C57 C 0.0333(4) 0.2114(4) 0.9089(3) 0.0972(17) Uani 1 1 d . . . . .
H57 H 0.051772 0.144512 0.932084 0.117 Uiso 1 1 calc R U . . .
C58 C 0.0897(3) 0.2651(4) 0.8957(3) 0.0793(12) Uani 1 1 d . U . . .
C59 C 0.1881(3) 0.2259(4) 0.9122(3) 0.0844(12) Uani 1 1 d . U . . .
H59 H 0.218568 0.159200 0.934758 0.101 Uiso 1 1 calc R U . . .
C60 C 0.2471(3) 0.4228(4) 0.8316(3) 0.0744(11) Uani 1 1 d . U . . .
C61 C 0.2113(3) 0.5286(4) 0.7819(3) 0.0799(11) Uani 1 1 d . U . . .
C62 C 0.2649(4) 0.5867(5) 0.7549(4) 0.106(2) Uani 1 1 d . . . . .
H62 H 0.327365 0.560088 0.769955 0.127 Uiso 1 1 calc R U . . .
C63 C 0.2283(6) 0.6802(6) 0.7077(5) 0.126(2) Uani 1 1 d . . . . .
H63 H 0.264193 0.718961 0.691696 0.151 Uiso 1 1 calc R U . . .
C64 C 0.1387(5) 0.7185(4) 0.6831(4) 0.115(2) Uani 1 1 d . . . . .
H64 H 0.114004 0.783196 0.648632 0.138 Uiso 1 1 calc R U . . .
C65 C 0.0836(4) 0.6621(4) 0.7088(4) 0.1043(18) Uani 1 1 d . . . . .
H65 H 0.022338 0.688978 0.691203 0.125 Uiso 1 1 calc R U . . .
C66 C 0.1191(3) 0.5665(4) 0.7603(3) 0.0812(11) Uani 1 1 d . U . . .
C67 C 0.3695(3) 0.2438(3) 0.9861(3) 0.0736(13) Uani 1 1 d . . . . .
C68 C 0.3149(3) 0.2160(4) 1.0588(3) 0.0958(16) Uani 1 1 d . . . . .
H68 H 0.261245 0.204550 1.058160 0.115 Uiso 1 1 calc R U . . .
C69 C 0.3387(4) 0.2050(4) 1.1319(3) 0.1079(19) Uani 1 1 d . . . . .
H69 H 0.298761 0.190891 1.178257 0.129 Uiso 1 1 calc R U . . .
C70 C 0.4189(5) 0.2147(4) 1.1351(4) 0.114(2) Uani 1 1 d . . . . .
H70 H 0.435269 0.205486 1.184356 0.137 Uiso 1 1 calc R U . . .
C71 C 0.4792(4) 0.2387(4) 1.0653(4) 0.1106(19) Uani 1 1 d . . . . .
H71 H 0.534549 0.246378 1.067421 0.133 Uiso 1 1 calc R U . . .
C72 C 0.4532(3) 0.2503(4) 0.9937(3) 0.0995(17) Uani 1 1 d . . . . .
H72 H 0.494021 0.263339 0.947819 0.119 Uiso 1 1 calc R U . . .
C73 C 0.4154(3) 0.1948(4) 0.8558(3) 0.0789(14) Uani 1 1 d . . . . .
C74 C 0.4450(3) 0.0970(4) 0.8971(3) 0.0899(16) Uani 1 1 d . . . . .
H74 H 0.424271 0.072694 0.951322 0.108 Uiso 1 1 calc R U . . .
C75 C 0.5040(4) 0.0318(4) 0.8629(4) 0.1106(19) Uani 1 1 d . . . . .
H75 H 0.521537 -0.034436 0.892420 0.133 Uiso 1 1 calc R U . . .
C76 C 0.5360(4) 0.0697(6) 0.7827(5) 0.124(3) Uani 1 1 d . . . . .
H76 H 0.576598 0.027692 0.758294 0.149 Uiso 1 1 calc R U . . .
C77 C 0.5104(5) 0.1641(7) 0.7395(4) 0.129(3) Uani 1 1 d . . . . .
H77 H 0.533498 0.186410 0.685860 0.155 Uiso 1 1 calc R U . . .
C78 C 0.4475(4) 0.2328(4) 0.7740(3) 0.1051(18) Uani 1 1 d . . . . .
H78 H 0.429043 0.298939 0.743667 0.126 Uiso 1 1 calc R U . . .
N7 N 0.0374(3) 0.3605(3) 0.8638(2) 0.0804(10) Uani 1 1 d . U . . .
N8 N 0.2356(2) 0.2792(3) 0.8971(2) 0.0756(9) Uani 1 1 d . U . . .
N9 N 0.1848(2) 0.3800(3) 0.8612(2) 0.0694(8) Uani 1 1 d . U . . .
O5 O 0.0578(2) 0.5157(2) 0.7832(2) 0.0871(9) Uani 1 1 d . U . . .
O6 O 0.3346(2) 0.3728(3) 0.8416(2) 0.0907(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C13 1.603(6) . ?
B1 N1 1.546(6) . ?
B1 N3 1.577(5) . ?
B1 O1 1.465(6) . ?
B2 C43 1.597(10) . ?
B2 C49 1.600(10) . ?
B2 N2 1.623(6) . ?
B2 O2 1.558(7) . ?
B2 C43A 1.595(7) . ?
B2 C49A 1.598(6) . ?
C43 C44 1.401(11) . ?
C43 C48 1.402(11) . ?
C44 H44 0.9300 . ?
C44 C45 1.425(12) . ?
C45 H45 0.9300 . ?
C45 C46 1.368(14) . ?
C46 H46 0.9300 . ?
C46 C47 1.369(12) . ?
C47 H47 0.9300 . ?
C47 C48 1.400(12) . ?
C48 H48 0.9300 . ?
C49 C50 1.406(10) . ?
C49 C54 1.403(11) . ?
C50 H50 0.9300 . ?
C50 C51 1.383(11) . ?
C51 H51 0.9300 . ?
C51 C52 1.344(11) . ?
C52 H52 0.9300 . ?
C52 C53 1.371(11) . ?
C53 H53 0.9300 . ?
C53 C54 1.429(10) . ?
C54 H54 0.9300 . ?
B3 C16 1.599(7) . ?
B3 N4 1.617(7) . ?
B3 N5 1.536(7) . ?
B3 O3 1.431(6) . ?
B4 C31 1.603(9) . ?
B4 C37 1.586(8) . ?
B4 N6 1.578(8) . ?
B4 O4 1.615(7) . ?
B4 C31A 1.598(10) . ?
B4 C37A 1.589(9) . ?
C31 C32 1.393(10) . ?
C31 C36 1.373(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.411(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(15) . ?
C34 H34 0.9300 . ?
C34 C35 1.368(16) . ?
C35 H35 0.9300 . ?
C35 C36 1.387(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.403(9) . ?
C37 C42 1.414(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.386(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.390(11) . ?
C40 H40 0.9300 . ?
C40 C41 1.372(11) . ?
C41 H41 0.9300 . ?
C41 C42 1.426(8) . ?
C42 H42 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.381(6) . ?
C1 N1 1.363(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.422(6) . ?
C4 C5 1.403(6) . ?
C4 N1 1.374(6) . ?
C5 H5 0.9300 . ?
C5 N2 1.303(5) . ?
C6 C7 1.432(6) . ?
C6 N3 1.333(5) . ?
C6 O2 1.303(5) . ?
C7 C8 1.410(6) . ?
C7 C12 1.400(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.355(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.365(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(7) . ?
C12 O1 1.364(5) . ?
C13 C14 1.391(6) . ?
C13 C18 1.383(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.407(6) . ?
C16 C17 1.385(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.439(8) . ?
C19 N4 1.374(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.411(8) . ?
C22 C23 1.447(8) . ?
C22 N4 1.376(6) . ?
C23 H23 0.9300 . ?
C23 N6 1.270(6) . ?
C24 C25 1.436(7) . ?
C24 N5 1.323(6) . ?
C24 O4 1.253(6) . ?
C25 C26 1.432(8) . ?
C25 C30 1.367(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.336(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.312(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.424(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.391(8) . ?
C30 O3 1.419(7) . ?
N2 N3 1.384(5) . ?
N5 N6 1.379(5) . ?
C31A C32A 1.401(12) . ?
C31A C36A 1.369(10) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.411(12) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.389(16) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.369(17) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.388(12) . ?
C36A H36A 0.9300 . ?
C37A C38A 1.409(10) . ?
C37A C42A 1.410(10) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.382(9) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.391(12) . ?
C40A H40A 0.9300 . ?
C40A C41A 1.371(12) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.429(10) . ?
C42A H42A 0.9300 . ?
C43A C44A 1.397(9) . ?
C43A C48A 1.401(9) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.424(9) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.368(10) . ?
C46A H46A 0.9300 . ?
C46A C47A 1.363(10) . ?
C47A H47A 0.9300 . ?
C47A C48A 1.392(8) . ?
C48A H48A 0.9300 . ?
C49A C50A 1.401(6) . ?
C49A C54A 1.401(7) . ?
C50A H50A 0.9300 . ?
C50A C51A 1.384(7) . ?
C51A H51A 0.9300 . ?
C51A C52A 1.343(7) . ?
C52A H52A 0.9300 . ?
C52A C53A 1.369(8) . ?
C53A H53A 0.9300 . ?
C53A C54A 1.427(7) . ?
C54A H54A 0.9300 . ?
B5 C00L 1.580(6) . ?
B5 N7 1.571(6) . ?
B5 N9 1.558(6) . ?
B5 O5 1.437(6) . ?
B6 C67 1.612(7) . ?
B6 C73 1.597(6) . ?
B6 N8 1.597(6) . ?
B6 O6 1.563(6) . ?
C00L C00W 1.381(6) 2_567 ?
C00L C018 1.387(6) . ?
C00W H00W 0.9300 . ?
C00W C018 1.398(5) . ?
C018 H018 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.411(7) . ?
C55 N7 1.341(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.409(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.406(6) . ?
C58 C59 1.430(6) . ?
C58 N7 1.351(6) . ?
C59 H59 0.9300 . ?
C59 N8 1.278(5) . ?
C60 C61 1.490(6) . ?
C60 N9 1.309(5) . ?
C60 O6 1.264(5) . ?
C61 C62 1.385(6) . ?
C61 C66 1.371(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.333(8) . ?
C63 H63 0.9300 . ?
C63 C64 1.353(8) . ?
C64 H64 0.9300 . ?
C64 C65 1.383(7) . ?
C65 H65 0.9300 . ?
C65 C66 1.375(7) . ?
C66 O5 1.399(5) . ?
C67 C68 1.405(6) . ?
C67 C72 1.387(6) . ?
C68 H68 0.9300 . ?
C68 C69 1.394(6) . ?
C69 H69 0.9300 . ?
C69 C70 1.336(7) . ?
C70 H70 0.9300 . ?
C70 C71 1.407(7) . ?
C71 H71 0.9300 . ?
C71 C72 1.379(6) . ?
C72 H72 0.9300 . ?
C73 C74 1.366(6) . ?
C73 C78 1.410(6) . ?
C74 H74 0.9300 . ?
C74 C75 1.384(6) . ?
C75 H75 0.9300 . ?
C75 C76 1.386(8) . ?
C76 H76 0.9300 . ?
C76 C77 1.326(8) . ?
C77 H77 0.9300 . ?
C77 C78 1.443(8) . ?
C78 H78 0.9300 . ?
N8 N9 1.418(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 B1 C13 110.7(4) . . ?
N1 B1 N3 102.5(3) . . ?
N3 B1 C13 112.1(3) . . ?
O1 B1 C13 113.6(4) . . ?
O1 B1 N1 112.3(4) . . ?
O1 B1 N3 105.0(4) . . ?
C43 B2 C49 116.7(10) . . ?
C43 B2 N2 108.0(18) . . ?
C49 B2 N2 106.5(10) . . ?
O2 B2 C43 114.0(8) . . ?
O2 B2 C49 113(2) . . ?
O2 B2 N2 95.6(4) . . ?
O2 B2 C43A 107.3(5) . . ?
O2 B2 C49A 113.0(6) . . ?
C43A B2 N2 111.2(5) . . ?
C43A B2 C49A 116.7(5) . . ?
C49A B2 N2 111.1(4) . . ?
C44 C43 B2 122.3(10) . . ?
C44 C43 C48 116.4(8) . . ?
C48 C43 B2 121.0(10) . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.3(11) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.5(12) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.1(11) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119.1(11) . . ?
C48 C47 H47 120.5 . . ?
C43 C48 H48 119.6 . . ?
C47 C48 C43 120.9(12) . . ?
C47 C48 H48 119.6 . . ?
C50 C49 B2 121.9(10) . . ?
C54 C49 B2 120.2(12) . . ?
C54 C49 C50 116.1(9) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 C49 121.8(10) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.6(11) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.6(10) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.1(9) . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 119.8(9) . . ?
C49 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C16 B3 N4 112.3(4) . . ?
N5 B3 C16 111.6(4) . . ?
N5 B3 N4 102.6(4) . . ?
O3 B3 C16 113.8(4) . . ?
O3 B3 N4 108.4(5) . . ?
O3 B3 N5 107.4(4) . . ?
C31 B4 O4 106.3(6) . . ?
C37 B4 C31 117.1(6) . . ?
C37 B4 O4 105.9(8) . . ?
N6 B4 C31 112.4(7) . . ?
N6 B4 C37 117.5(6) . . ?
N6 B4 O4 93.8(4) . . ?
N6 B4 C31A 105.2(11) . . ?
N6 B4 C37A 107.2(8) . . ?
C31A B4 O4 118.8(6) . . ?
C37A B4 O4 110.6(12) . . ?
C37A B4 C31A 117.5(8) . . ?
C32 C31 B4 120.9(8) . . ?
C36 C31 B4 122.8(8) . . ?
C36 C31 C32 116.3(8) . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.3(10) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(12) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 121.0 . . ?
C35 C34 C33 118.1(11) . . ?
C35 C34 H34 121.0 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.0(12) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 122.1(11) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C38 C37 B4 123.3(7) . . ?
C38 C37 C42 116.9(6) . . ?
C42 C37 B4 119.6(7) . . ?
C37 C38 H38 117.9 . . ?
C39 C38 C37 124.3(8) . . ?
C39 C38 H38 117.9 . . ?
C38 C39 H39 122.1 . . ?
C38 C39 C40 115.8(8) . . ?
C40 C39 H39 122.1 . . ?
C39 C40 H40 117.7 . . ?
C41 C40 C39 124.6(8) . . ?
C41 C40 H40 117.7 . . ?
C40 C41 H41 121.2 . . ?
C40 C41 C42 117.7(8) . . ?
C42 C41 H41 121.2 . . ?
C37 C42 C41 120.6(7) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C2 C1 H1 124.8 . . ?
N1 C1 H1 124.8 . . ?
N1 C1 C2 110.4(4) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 C1 107.4(5) . . ?
C3 C2 H2 126.3 . . ?
C2 C3 H3 126.7 . . ?
C2 C3 C4 106.6(5) . . ?
C4 C3 H3 126.7 . . ?
C5 C4 C3 129.4(5) . . ?
N1 C4 C3 108.6(4) . . ?
N1 C4 C5 122.0(5) . . ?
C4 C5 H5 118.1 . . ?
N2 C5 C4 123.9(5) . . ?
N2 C5 H5 118.1 . . ?
N3 C6 C7 118.6(4) . . ?
O2 C6 C7 126.7(4) . . ?
O2 C6 N3 114.6(4) . . ?
C8 C7 C6 122.8(4) . . ?
C12 C7 C6 117.7(4) . . ?
C12 C7 C8 119.5(5) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.7(5) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(6) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(6) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.3(5) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C7 117.8(5) . . ?
O1 C12 C7 122.0(5) . . ?
O1 C12 C11 120.2(4) . . ?
C14 C13 B1 122.6(4) . . ?
C18 C13 B1 121.4(4) . . ?
C18 C13 C14 115.9(4) . . ?
C13 C14 H14 118.3 . . ?
C15 C14 C13 123.4(4) . . ?
C15 C14 H14 118.3 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(5) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 B3 120.2(5) . . ?
C17 C16 B3 124.5(4) . . ?
C17 C16 C15 115.2(4) . . ?
C16 C17 H17 118.4 . . ?
C16 C17 C18 123.2(4) . . ?
C18 C17 H17 118.4 . . ?
C13 C18 C17 121.1(4) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 H19 125.6 . . ?
N4 C19 H19 125.6 . . ?
N4 C19 C20 108.7(6) . . ?
C19 C20 H20 127.4 . . ?
C21 C20 C19 105.2(6) . . ?
C21 C20 H20 127.4 . . ?
C20 C21 H21 125.2 . . ?
C20 C21 C22 109.6(6) . . ?
C22 C21 H21 125.2 . . ?
C21 C22 C23 128.3(6) . . ?
N4 C22 C21 107.3(6) . . ?
N4 C22 C23 124.3(6) . . ?
C22 C23 H23 119.2 . . ?
N6 C23 C22 121.5(5) . . ?
N6 C23 H23 119.2 . . ?
N5 C24 C25 117.1(6) . . ?
O4 C24 C25 127.1(6) . . ?
O4 C24 N5 115.8(5) . . ?
C26 C25 C24 121.3(7) . . ?
C30 C25 C24 117.9(6) . . ?
C30 C25 C26 120.4(5) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.7(7) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.7(9) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 118.8 . . ?
C27 C28 C29 122.4(8) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 H29 121.4 . . ?
C30 C29 C28 117.1(8) . . ?
C30 C29 H29 121.4 . . ?
C25 C30 C29 119.6(7) . . ?
C25 C30 O3 123.5(5) . . ?
C29 C30 O3 116.9(7) . . ?
C1 N1 B1 129.6(4) . . ?
C1 N1 C4 106.9(4) . . ?
C4 N1 B1 121.6(4) . . ?
C5 N2 B2 136.1(4) . . ?
C5 N2 N3 116.1(4) . . ?
N3 N2 B2 107.3(4) . . ?
C6 N3 B1 122.0(4) . . ?
C6 N3 N2 110.2(4) . . ?
N2 N3 B1 127.8(4) . . ?
C19 N4 B3 131.3(5) . . ?
C19 N4 C22 109.1(5) . . ?
C22 N4 B3 117.8(5) . . ?
C24 N5 B3 120.8(4) . . ?
C24 N5 N6 109.2(4) . . ?
N6 N5 B3 129.4(4) . . ?
C23 N6 B4 132.1(5) . . ?
C23 N6 N5 117.8(5) . . ?
N5 N6 B4 110.0(4) . . ?
C12 O1 B1 116.7(3) . . ?
C6 O2 B2 110.7(4) . . ?
C30 O3 B3 112.4(5) . . ?
C24 O4 B4 110.8(5) . . ?
C32A C31A B4 120.2(9) . . ?
C36A C31A B4 122.8(9) . . ?
C36A C31A C32A 116.4(9) . . ?
C31A C32A H32A 119.9 . . ?
C31A C32A C33A 120.3(12) . . ?
C33A C32A H32A 119.9 . . ?
C32A C33A H33A 120.2 . . ?
C34A C33A C32A 119.6(12) . . ?
C34A C33A H33A 120.2 . . ?
C33A C34A H34A 121.0 . . ?
C35A C34A C33A 118.0(12) . . ?
C35A C34A H34A 121.0 . . ?
C34A C35A H35A 120.1 . . ?
C34A C35A C36A 119.8(13) . . ?
C36A C35A H35A 120.1 . . ?
C31A C36A C35A 122.2(12) . . ?
C31A C36A H36A 118.9 . . ?
C35A C36A H36A 118.9 . . ?
C38A C37A B4 122.2(9) . . ?
C38A C37A C42A 116.7(7) . . ?
C42A C37A B4 120.0(8) . . ?
C37A C38A H38A 117.9 . . ?
C39A C38A C37A 124.3(9) . . ?
C39A C38A H38A 117.9 . . ?
C38A C39A H39A 122.2 . . ?
C38A C39A C40A 115.7(9) . . ?
C40A C39A H39A 122.2 . . ?
C39A C40A H40A 117.6 . . ?
C41A C40A C39A 124.9(9) . . ?
C41A C40A H40A 117.6 . . ?
C40A C41A H41A 121.4 . . ?
C40A C41A C42A 117.2(9) . . ?
C42A C41A H41A 121.4 . . ?
C37A C42A C41A 120.9(8) . . ?
C37A C42A H42A 119.6 . . ?
C41A C42A H42A 119.6 . . ?
C44A C43A B2 122.3(6) . . ?
C44A C43A C48A 117.4(6) . . ?
C48A C43A B2 120.2(6) . . ?
C43A C44A H44A 119.8 . . ?
C43A C44A C45A 120.5(8) . . ?
C45A C44A H44A 119.8 . . ?
C44A C45A H45A 120.3 . . ?
C46A C45A C44A 119.5(9) . . ?
C46A C45A H45A 120.3 . . ?
C45A C46A H46A 119.5 . . ?
C47A C46A C45A 121.0(8) . . ?
C47A C46A H46A 119.5 . . ?
C46A C47A H47A 120.0 . . ?
C46A C47A C48A 120.0(8) . . ?
C48A C47A H47A 120.0 . . ?
C43A C48A H48A 119.2 . . ?
C47A C48A C43A 121.5(7) . . ?
C47A C48A H48A 119.2 . . ?
C50A C49A B2 123.0(4) . . ?
C54A C49A B2 120.5(5) . . ?
C54A C49A C50A 116.5(4) . . ?
C49A C50A H50A 118.9 . . ?
C51A C50A C49A 122.2(5) . . ?
C51A C50A H50A 118.9 . . ?
C50A C51A H51A 119.6 . . ?
C52A C51A C50A 120.9(6) . . ?
C52A C51A H51A 119.6 . . ?
C51A C52A H52A 120.0 . . ?
C51A C52A C53A 120.0(5) . . ?
C53A C52A H52A 120.0 . . ?
C52A C53A H53A 119.8 . . ?
C52A C53A C54A 120.3(5) . . ?
C54A C53A H53A 119.8 . . ?
C49A C54A C53A 119.9(5) . . ?
C49A C54A H54A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
N7 B5 C00L 115.1(4) . . ?
N9 B5 C00L 112.3(4) . . ?
N9 B5 N7 101.5(4) . . ?
O5 B5 C00L 112.2(4) . . ?
O5 B5 N7 109.0(4) . . ?
O5 B5 N9 106.0(4) . . ?
C73 B6 C67 116.0(4) . . ?
N8 B6 C67 111.6(4) . . ?
N8 B6 C73 111.6(4) . . ?
O6 B6 C67 108.0(4) . . ?
O6 B6 C73 110.4(4) . . ?
O6 B6 N8 97.7(4) . . ?
C00W C00L B5 122.8(5) 2_567 . ?
C00W C00L C018 116.2(4) 2_567 . ?
C018 C00L B5 121.0(4) . . ?
C00L C00W H00W 119.0 2_567 . ?
C00L C00W C018 122.0(5) 2_567 . ?
C018 C00W H00W 119.0 . . ?
C00L C018 C00W 121.8(4) . . ?
C00L C018 H018 119.1 . . ?
C00W C018 H018 119.1 . . ?
C56 C55 H55 124.6 . . ?
N7 C55 H55 124.6 . . ?
N7 C55 C56 110.8(5) . . ?
C55 C56 H56 127.4 . . ?
C57 C56 C55 105.2(5) . . ?
C57 C56 H56 127.4 . . ?
C56 C57 H57 126.8 . . ?
C58 C57 C56 106.4(5) . . ?
C58 C57 H57 126.8 . . ?
C57 C58 C59 125.7(5) . . ?
N7 C58 C57 109.9(4) . . ?
N7 C58 C59 124.4(4) . . ?
C58 C59 H59 118.8 . . ?
N8 C59 C58 122.4(5) . . ?
N8 C59 H59 118.8 . . ?
N9 C60 C61 117.7(4) . . ?
O6 C60 C61 122.6(4) . . ?
O6 C60 N9 119.5(5) . . ?
C62 C61 C60 124.9(5) . . ?
C66 C61 C60 114.7(5) . . ?
C66 C61 C62 120.4(6) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 121.0(6) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 H63 120.1 . . ?
C62 C63 C64 119.8(7) . . ?
C64 C63 H63 120.1 . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.5(6) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 119.8 . . ?
C66 C65 C64 120.3(6) . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 118.0(5) . . ?
C61 C66 O5 125.9(5) . . ?
C65 C66 O5 116.1(5) . . ?
C68 C67 B6 125.8(4) . . ?
C72 C67 B6 118.9(4) . . ?
C72 C67 C68 115.3(5) . . ?
C67 C68 H68 119.0 . . ?
C69 C68 C67 122.0(5) . . ?
C69 C68 H68 119.0 . . ?
C68 C69 H69 120.1 . . ?
C70 C69 C68 119.8(5) . . ?
C70 C69 H69 120.1 . . ?
C69 C70 H70 119.4 . . ?
C69 C70 C71 121.2(5) . . ?
C71 C70 H70 119.4 . . ?
C70 C71 H71 121.2 . . ?
C72 C71 C70 117.6(5) . . ?
C72 C71 H71 121.2 . . ?
C67 C72 H72 118.1 . . ?
C71 C72 C67 123.8(5) . . ?
C71 C72 H72 118.1 . . ?
C74 C73 B6 121.4(5) . . ?
C74 C73 C78 118.8(5) . . ?
C78 C73 B6 119.7(5) . . ?
C73 C74 H74 118.1 . . ?
C73 C74 C75 123.7(5) . . ?
C75 C74 H74 118.1 . . ?
C74 C75 H75 121.5 . . ?
C74 C75 C76 117.0(6) . . ?
C76 C75 H75 121.5 . . ?
C75 C76 H76 119.0 . . ?
C77 C76 C75 122.1(7) . . ?
C77 C76 H76 119.0 . . ?
C76 C77 H77 119.3 . . ?
C76 C77 C78 121.5(7) . . ?
C78 C77 H77 119.3 . . ?
C73 C78 C77 116.8(6) . . ?
C73 C78 H78 121.6 . . ?
C77 C78 H78 121.6 . . ?
C55 N7 B5 130.4(4) . . ?
C55 N7 C58 107.8(4) . . ?
C58 N7 B5 120.4(4) . . ?
C59 N8 B6 138.1(4) . . ?
C59 N8 N9 115.5(4) . . ?
N9 N8 B6 106.0(3) . . ?
C60 N9 B5 123.1(4) . . ?
C60 N9 N8 107.8(3) . . ?
N8 N9 B5 128.9(4) . . ?
C66 O5 B5 114.0(4) . . ?
C60 O6 B6 107.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 C13 C14 C15 176.9(4) . . . . ?
B1 C13 C18 C17 -175.5(4) . . . . ?
B2 C43 C44 C45 178(3) . . . . ?
B2 C43 C48 C47 -160(3) . . . . ?
B2 C49 C50 C51 -166(5) . . . . ?
B2 C49 C54 C53 175(4) . . . . ?
B2 N2 N3 B1 168.8(4) . . . . ?
B2 N2 N3 C6 -10.1(4) . . . . ?
B2 C43A C44A C45A 179.9(7) . . . . ?
B2 C43A C48A C47A -179.7(6) . . . . ?
B2 C49A C50A C51A -178.1(10) . . . . ?
B2 C49A C54A C53A 174.8(8) . . . . ?
C43 B2 C49 C50 -143(4) . . . . ?
C43 B2 C49 C54 53(6) . . . . ?
C43 B2 N2 C5 83.0(12) . . . . ?
C43 B2 N2 N3 -105.6(11) . . . . ?
C43 B2 O2 C6 102(2) . . . . ?
C43 C44 C45 C46 -15(6) . . . . ?
C44 C43 C48 C47 13(6) . . . . ?
C44 C45 C46 C47 6(7) . . . . ?
C45 C46 C47 C48 11(7) . . . . ?
C46 C47 C48 C43 -21(6) . . . . ?
C48 C43 C44 C45 5(6) . . . . ?
C49 B2 C43 C44 58(6) . . . . ?
C49 B2 C43 C48 -129(3) . . . . ?
C49 B2 N2 C5 -43(2) . . . . ?
C49 B2 N2 N3 128(2) . . . . ?
C49 B2 O2 C6 -121.3(8) . . . . ?
C49 C50 C51 C52 -12(9) . . . . ?
C50 C49 C54 C53 10(7) . . . . ?
C50 C51 C52 C53 15(8) . . . . ?
C51 C52 C53 C54 -5(7) . . . . ?
C52 C53 C54 C49 -7(7) . . . . ?
C54 C49 C50 C51 -1(8) . . . . ?
B3 C16 C17 C18 179.2(5) . . . . ?
B3 N5 N6 B4 163.8(5) . . . . ?
B3 N5 N6 C23 -20.0(7) . . . . ?
B4 C31 C32 C33 171.4(11) . . . . ?
B4 C31 C36 C35 -172.9(13) . . . . ?
B4 C37 C38 C39 -176.6(14) . . . . ?
B4 C37 C42 C41 176.3(11) . . . . ?
B4 C31A C32A C33A -173.1(17) . . . . ?
B4 C31A C36A C35A -176(2) . . . . ?
B4 C37A C38A C39A -173(2) . . . . ?
B4 C37A C42A C41A 173.7(18) . . . . ?
C31 B4 C37 C38 -152.9(14) . . . . ?
C31 B4 C37 C42 32(2) . . . . ?
C31 B4 N6 C23 80.4(8) . . . . ?
C31 B4 N6 N5 -104.2(6) . . . . ?
C31 B4 O4 C24 112.9(8) . . . . ?
C31 C32 C33 C34 2(2) . . . . ?
C32 C31 C36 C35 9(2) . . . . ?
C32 C33 C34 C35 9(2) . . . . ?
C33 C34 C35 C36 -10(2) . . . . ?
C34 C35 C36 C31 1(2) . . . . ?
C36 C31 C32 C33 -10(2) . . . . ?
C37 B4 C31 C32 52.3(19) . . . . ?
C37 B4 C31 C36 -125.8(13) . . . . ?
C37 B4 N6 C23 -60.1(11) . . . . ?
C37 B4 N6 N5 115.3(9) . . . . ?
C37 B4 O4 C24 -121.9(6) . . . . ?
C37 C38 C39 C40 0(2) . . . . ?
C38 C37 C42 C41 1(2) . . . . ?
C38 C39 C40 C41 1.8(19) . . . . ?
C39 C40 C41 C42 -2.3(18) . . . . ?
C40 C41 C42 C37 0.7(18) . . . . ?
C42 C37 C38 C39 -2(3) . . . . ?
C1 C2 C3 C4 2.1(6) . . . . ?
C2 C1 N1 B1 165.4(4) . . . . ?
C2 C1 N1 C4 1.2(5) . . . . ?
C2 C3 C4 C5 176.9(5) . . . . ?
C2 C3 C4 N1 -1.5(6) . . . . ?
C3 C4 C5 N2 -179.7(5) . . . . ?
C3 C4 N1 B1 -165.6(4) . . . . ?
C3 C4 N1 C1 0.2(5) . . . . ?
C4 C5 N2 B2 172.8(5) . . . . ?
C4 C5 N2 N3 1.9(7) . . . . ?
C5 C4 N1 B1 15.9(7) . . . . ?
C5 C4 N1 C1 -178.3(4) . . . . ?
C5 N2 N3 B1 -17.8(6) . . . . ?
C5 N2 N3 C6 163.2(4) . . . . ?
C6 C7 C8 C9 -179.4(5) . . . . ?
C6 C7 C12 C11 177.6(4) . . . . ?
C6 C7 C12 O1 -0.3(6) . . . . ?
C7 C6 N3 B1 7.3(6) . . . . ?
C7 C6 N3 N2 -173.7(3) . . . . ?
C7 C6 O2 B2 -177.6(4) . . . . ?
C7 C8 C9 C10 1.0(8) . . . . ?
C7 C12 O1 B1 -33.8(5) . . . . ?
C8 C7 C12 C11 -1.2(6) . . . . ?
C8 C7 C12 O1 -179.0(4) . . . . ?
C8 C9 C10 C11 0.6(9) . . . . ?
C9 C10 C11 C12 -2.6(9) . . . . ?
C10 C11 C12 C7 2.8(7) . . . . ?
C10 C11 C12 O1 -179.3(4) . . . . ?
C11 C12 O1 B1 148.4(4) . . . . ?
C12 C7 C8 C9 -0.7(7) . . . . ?
C13 B1 N1 C1 -67.3(6) . . . . ?
C13 B1 N1 C4 94.9(4) . . . . ?
C13 B1 N3 C6 87.6(5) . . . . ?
C13 B1 N3 N2 -91.2(5) . . . . ?
C13 B1 O1 C12 -75.2(4) . . . . ?
C13 C14 C15 C16 -1.3(8) . . . . ?
C14 C13 C18 C17 0.3(7) . . . . ?
C14 C15 C16 B3 -177.9(4) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C15 C16 C17 C18 1.6(7) . . . . ?
C16 B3 N4 C19 -67.2(7) . . . . ?
C16 B3 N4 C22 95.3(5) . . . . ?
C16 B3 N5 C24 79.3(6) . . . . ?
C16 B3 N5 N6 -90.8(6) . . . . ?
C16 B3 O3 C30 -75.3(6) . . . . ?
C16 C17 C18 C13 -1.7(8) . . . . ?
C18 C13 C14 C15 1.2(7) . . . . ?
C19 C20 C21 C22 -1.8(7) . . . . ?
C20 C19 N4 B3 163.3(5) . . . . ?
C20 C19 N4 C22 -0.4(6) . . . . ?
C20 C21 C22 C23 179.6(5) . . . . ?
C20 C21 C22 N4 1.6(6) . . . . ?
C21 C22 C23 N6 -179.0(5) . . . . ?
C21 C22 N4 B3 -166.9(4) . . . . ?
C21 C22 N4 C19 -0.7(6) . . . . ?
C22 C23 N6 B4 177.1(5) . . . . ?
C22 C23 N6 N5 2.1(8) . . . . ?
C23 C22 N4 B3 15.0(7) . . . . ?
C23 C22 N4 C19 -178.8(5) . . . . ?
C24 C25 C26 C27 -175.2(5) . . . . ?
C24 C25 C30 C29 172.7(5) . . . . ?
C24 C25 C30 O3 -5.9(8) . . . . ?
C24 N5 N6 B4 -7.1(5) . . . . ?
C24 N5 N6 C23 169.0(5) . . . . ?
C25 C24 N5 B3 14.9(7) . . . . ?
C25 C24 N5 N6 -173.2(4) . . . . ?
C25 C24 O4 B4 176.9(5) . . . . ?
C25 C26 C27 C28 5.0(11) . . . . ?
C25 C30 O3 B3 -27.6(7) . . . . ?
C26 C25 C30 C29 0.4(8) . . . . ?
C26 C25 C30 O3 -178.2(4) . . . . ?
C26 C27 C28 C29 -4.3(13) . . . . ?
C27 C28 C29 C30 1.4(11) . . . . ?
C28 C29 C30 C25 0.5(9) . . . . ?
C28 C29 C30 O3 179.2(5) . . . . ?
C29 C30 O3 B3 153.8(5) . . . . ?
C30 C25 C26 C27 -3.1(8) . . . . ?
N1 B1 C13 C14 -68.2(5) . . . . ?
N1 B1 C13 C18 107.3(5) . . . . ?
N1 B1 N3 C6 -153.6(4) . . . . ?
N1 B1 N3 N2 27.6(5) . . . . ?
N1 B1 O1 C12 158.2(3) . . . . ?
N1 C1 C2 C3 -2.1(6) . . . . ?
N1 C4 C5 N2 -1.5(7) . . . . ?
N2 B2 C43 C44 -62(5) . . . . ?
N2 B2 C43 C48 111(4) . . . . ?
N2 B2 C49 C50 -22(5) . . . . ?
N2 B2 C49 C54 173(4) . . . . ?
N2 B2 O2 C6 -10.6(4) . . . . ?
N2 B2 C43A C44A -31.9(10) . . . . ?
N2 B2 C43A C48A 146.6(7) . . . . ?
N2 B2 C49A C50A -29.6(13) . . . . ?
N2 B2 C49A C54A 151.3(8) . . . . ?
N3 B1 C13 C14 45.6(6) . . . . ?
N3 B1 C13 C18 -138.9(4) . . . . ?
N3 B1 N1 C1 172.9(4) . . . . ?
N3 B1 N1 C4 -24.9(5) . . . . ?
N3 B1 O1 C12 47.6(4) . . . . ?
N3 C6 C7 C8 -168.2(4) . . . . ?
N3 C6 C7 C12 13.1(6) . . . . ?
N3 C6 O2 B2 6.0(5) . . . . ?
N4 B3 C16 C15 67.7(6) . . . . ?
N4 B3 C16 C17 -109.9(6) . . . . ?
N4 B3 N5 C24 -160.2(4) . . . . ?
N4 B3 N5 N6 29.7(6) . . . . ?
N4 B3 O3 C30 158.9(4) . . . . ?
N4 C19 C20 C21 1.4(7) . . . . ?
N4 C22 C23 N6 -1.3(8) . . . . ?
N5 B3 C16 C15 -177.7(4) . . . . ?
N5 B3 C16 C17 4.7(7) . . . . ?
N5 B3 N4 C19 172.8(5) . . . . ?
N5 B3 N4 C22 -24.6(5) . . . . ?
N5 B3 O3 C30 48.7(5) . . . . ?
N5 C24 C25 C26 -175.8(4) . . . . ?
N5 C24 C25 C30 12.0(7) . . . . ?
N5 C24 O4 B4 -2.4(6) . . . . ?
N6 B4 C31 C32 -88.3(13) . . . . ?
N6 B4 C31 C36 93.5(14) . . . . ?
N6 B4 C37 C38 -14(2) . . . . ?
N6 B4 C37 C42 170.9(11) . . . . ?
N6 B4 O4 C24 -1.8(5) . . . . ?
N6 B4 C31A C32A -72(2) . . . . ?
N6 B4 C31A C36A 98(2) . . . . ?
N6 B4 C37A C38A -36(3) . . . . ?
N6 B4 C37A C42A 157(2) . . . . ?
O1 B1 C13 C14 164.4(4) . . . . ?
O1 B1 C13 C18 -20.1(6) . . . . ?
O1 B1 N1 C1 60.8(6) . . . . ?
O1 B1 N1 C4 -137.0(4) . . . . ?
O1 B1 N3 C6 -36.1(5) . . . . ?
O1 B1 N3 N2 145.1(4) . . . . ?
O2 B2 C43 C44 -167(4) . . . . ?
O2 B2 C43 C48 6(5) . . . . ?
O2 B2 C49 C50 82(5) . . . . ?
O2 B2 C49 C54 -83(5) . . . . ?
O2 B2 N2 C5 -159.5(5) . . . . ?
O2 B2 N2 N3 11.9(4) . . . . ?
O2 B2 C43A C44A -135.2(7) . . . . ?
O2 B2 C43A C48A 43.3(9) . . . . ?
O2 B2 C49A C50A 76.5(11) . . . . ?
O2 B2 C49A C54A -102.6(10) . . . . ?
O2 C6 C7 C8 15.5(7) . . . . ?
O2 C6 C7 C12 -163.2(4) . . . . ?
O2 C6 N3 B1 -176.0(3) . . . . ?
O2 C6 N3 N2 3.0(5) . . . . ?
O3 B3 C16 C15 -55.9(7) . . . . ?
O3 B3 C16 C17 126.5(5) . . . . ?
O3 B3 N4 C19 59.4(7) . . . . ?
O3 B3 N4 C22 -138.0(4) . . . . ?
O3 B3 N5 C24 -46.1(6) . . . . ?
O3 B3 N5 N6 143.8(4) . . . . ?
O4 B4 C31 C32 170.4(11) . . . . ?
O4 B4 C31 C36 -7.8(16) . . . . ?
O4 B4 C37 C38 88.8(17) . . . . ?
O4 B4 C37 C42 -86.0(14) . . . . ?
O4 B4 N6 C23 -170.2(5) . . . . ?
O4 B4 N6 N5 5.2(4) . . . . ?
O4 B4 C31A C32A -175.3(16) . . . . ?
O4 B4 C31A C36A -5(3) . . . . ?
O4 B4 C37A C38A 65(3) . . . . ?
O4 B4 C37A C42A -102(2) . . . . ?
O4 C24 C25 C26 5.0(8) . . . . ?
O4 C24 C25 C30 -167.2(5) . . . . ?
O4 C24 N5 B3 -165.7(4) . . . . ?
O4 C24 N5 N6 6.1(6) . . . . ?
C31A B4 N6 C23 68.6(8) . . . . ?
C31A B4 N6 N5 -116.0(6) . . . . ?
C31A B4 O4 C24 107.8(12) . . . . ?
C31A B4 C37A C38A -154(2) . . . . ?
C31A B4 C37A C42A 39(3) . . . . ?
C31A C32A C33A C34A -10(3) . . . . ?
C32A C31A C36A C35A -5(4) . . . . ?
C32A C33A C34A C35A -8(3) . . . . ?
C33A C34A C35A C36A 19(3) . . . . ?
C34A C35A C36A C31A -13(4) . . . . ?
C36A C31A C32A C33A 16(3) . . . . ?
C37A B4 N6 C23 -57.2(13) . . . . ?
C37A B4 N6 N5 118.1(12) . . . . ?
C37A B4 O4 C24 -111.8(7) . . . . ?
C37A B4 C31A C32A 47(3) . . . . ?
C37A B4 C31A C36A -142.5(19) . . . . ?
C37A C38A C39A C40A 0(3) . . . . ?
C38A C37A C42A C41A 6(3) . . . . ?
C38A C39A C40A C41A 5(3) . . . . ?
C39A C40A C41A C42A -4(3) . . . . ?
C40A C41A C42A C37A -2(3) . . . . ?
C42A C37A C38A C39A -5(4) . . . . ?
C43A B2 N2 C5 89.6(7) . . . . ?
C43A B2 N2 N3 -99.0(5) . . . . ?
C43A B2 O2 C6 103.6(5) . . . . ?
C43A B2 C49A C50A -158.4(9) . . . . ?
C43A B2 C49A C54A 22.5(13) . . . . ?
C43A C44A C45A C46A 0.4(12) . . . . ?
C44A C43A C48A C47A -1.2(12) . . . . ?
C44A C45A C46A C47A -2.5(13) . . . . ?
C45A C46A C47A C48A 2.7(12) . . . . ?
C46A C47A C48A C43A -0.8(12) . . . . ?
C48A C43A C44A C45A 1.4(12) . . . . ?
C49A B2 N2 C5 -42.2(9) . . . . ?
C49A B2 N2 N3 129.2(6) . . . . ?
C49A B2 O2 C6 -126.4(4) . . . . ?
C49A B2 C43A C44A 97.0(11) . . . . ?
C49A B2 C43A C48A -84.6(8) . . . . ?
C49A C50A C51A C52A 2.5(16) . . . . ?
C50A C49A C54A C53A -4.3(14) . . . . ?
C50A C51A C52A C53A -2.5(15) . . . . ?
C51A C52A C53A C54A -0.8(13) . . . . ?
C52A C53A C54A C49A 4.4(12) . . . . ?
C54A C49A C50A C51A 1.1(16) . . . . ?
B5 C00L C018 C00W -178.5(4) . . . . ?
B6 C67 C68 C69 -174.9(5) . . . . ?
B6 C67 C72 C71 175.6(5) . . . . ?
B6 C73 C74 C75 177.4(4) . . . . ?
B6 C73 C78 C77 -178.6(4) . . . . ?
B6 N8 N9 B5 -165.8(4) . . . . ?
B6 N8 N9 C60 9.2(4) . . . . ?
C00L B5 N7 C55 68.2(7) . . . . ?
C00L B5 N7 C58 -96.3(5) . . . . ?
C00L B5 N9 C60 -81.3(6) . . . . ?
C00L B5 N9 N8 93.0(5) . . . . ?
C00L B5 O5 C66 75.9(4) . . . . ?
C00L C00W C018 C00L 0.4(8) 2_567 . . . ?
C00W C00L C018 C00W -0.4(7) 2_567 . . . ?
C55 C56 C57 C58 -2.7(6) . . . . ?
C56 C55 N7 B5 -166.5(5) . . . . ?
C56 C55 N7 C58 -0.5(6) . . . . ?
C56 C57 C58 C59 -176.7(5) . . . . ?
C56 C57 C58 N7 2.5(6) . . . . ?
C57 C58 C59 N8 178.5(4) . . . . ?
C57 C58 N7 B5 166.4(4) . . . . ?
C57 C58 N7 C55 -1.3(5) . . . . ?
C58 C59 N8 B6 -172.4(5) . . . . ?
C58 C59 N8 N9 -1.2(6) . . . . ?
C59 C58 N7 B5 -14.4(7) . . . . ?
C59 C58 N7 C55 178.0(4) . . . . ?
C59 N8 N9 B5 20.3(6) . . . . ?
C59 N8 N9 C60 -164.6(4) . . . . ?
C60 C61 C62 C63 177.2(5) . . . . ?
C60 C61 C66 C65 -174.8(4) . . . . ?
C60 C61 C66 O5 2.4(6) . . . . ?
C61 C60 N9 B5 -11.9(6) . . . . ?
C61 C60 N9 N8 172.7(3) . . . . ?
C61 C60 O6 B6 179.4(4) . . . . ?
C61 C62 C63 C64 -2.5(10) . . . . ?
C61 C66 O5 B5 30.4(6) . . . . ?
C62 C61 C66 C65 2.6(7) . . . . ?
C62 C61 C66 O5 179.8(4) . . . . ?
C62 C63 C64 C65 2.2(10) . . . . ?
C63 C64 C65 C66 0.5(9) . . . . ?
C64 C65 C66 C61 -2.9(8) . . . . ?
C64 C65 C66 O5 179.7(4) . . . . ?
C65 C66 O5 B5 -152.4(4) . . . . ?
C66 C61 C62 C63 0.0(8) . . . . ?
C67 B6 C73 C74 48.0(6) . . . . ?
C67 B6 C73 C78 -133.5(5) . . . . ?
C67 B6 N8 C59 -86.5(6) . . . . ?
C67 B6 N8 N9 101.8(4) . . . . ?
C67 B6 O6 C60 -106.0(4) . . . . ?
C67 C68 C69 C70 -4.5(9) . . . . ?
C68 C67 C72 C71 -5.2(8) . . . . ?
C68 C69 C70 C71 1.8(9) . . . . ?
C69 C70 C71 C72 -1.0(9) . . . . ?
C70 C71 C72 C67 2.8(9) . . . . ?
C72 C67 C68 C69 5.9(7) . . . . ?
C73 B6 C67 C68 -115.2(5) . . . . ?
C73 B6 C67 C72 63.9(6) . . . . ?
C73 B6 N8 C59 45.1(8) . . . . ?
C73 B6 N8 N9 -126.6(4) . . . . ?
C73 B6 O6 C60 126.3(4) . . . . ?
C73 C74 C75 C76 1.7(8) . . . . ?
C74 C73 C78 C77 0.0(7) . . . . ?
C74 C75 C76 C77 -1.0(10) . . . . ?
C75 C76 C77 C78 0.0(11) . . . . ?
C76 C77 C78 C73 0.6(9) . . . . ?
C78 C73 C74 C75 -1.1(7) . . . . ?
N7 B5 C00L C00W -106.8(5) . . . 2_567 ?
N7 B5 C00L C018 71.3(6) . . . . ?
N7 B5 N9 C60 155.2(4) . . . . ?
N7 B5 N9 N8 -30.4(6) . . . . ?
N7 B5 O5 C66 -155.5(3) . . . . ?
N7 C55 C56 C57 2.1(6) . . . . ?
N7 C58 C59 N8 -0.6(7) . . . . ?
N8 B6 C67 C68 14.1(7) . . . . ?
N8 B6 C67 C72 -166.8(4) . . . . ?
N8 B6 C73 C74 -81.3(6) . . . . ?
N8 B6 C73 C78 97.2(5) . . . . ?
N8 B6 O6 C60 9.7(4) . . . . ?
N9 B5 C00L C00W 137.8(5) . . . 2_567 ?
N9 B5 C00L C018 -44.2(6) . . . . ?
N9 B5 N7 C55 -170.3(4) . . . . ?
N9 B5 N7 C58 25.2(6) . . . . ?
N9 B5 O5 C66 -46.9(5) . . . . ?
N9 C60 C61 C62 171.4(4) . . . . ?
N9 C60 C61 C66 -11.4(6) . . . . ?
N9 C60 O6 B6 -5.3(5) . . . . ?
O5 B5 C00L C00W 18.5(6) . . . 2_567 ?
O5 B5 C00L C018 -163.4(4) . . . . ?
O5 B5 N7 C55 -58.8(6) . . . . ?
O5 B5 N7 C58 136.7(4) . . . . ?
O5 B5 N9 C60 41.4(5) . . . . ?
O5 B5 N9 N8 -144.2(4) . . . . ?
O6 B6 C67 C68 120.4(5) . . . . ?
O6 B6 C67 C72 -60.5(5) . . . . ?
O6 B6 C73 C74 171.2(4) . . . . ?
O6 B6 C73 C78 -10.3(6) . . . . ?
O6 B6 N8 C59 160.6(5) . . . . ?
O6 B6 N8 N9 -11.1(4) . . . . ?
O6 C60 C61 C62 -13.3(7) . . . . ?
O6 C60 C61 C66 163.9(4) . . . . ?
O6 C60 N9 B5 172.6(4) . . . . ?
O6 C60 N9 N8 -2.8(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 100 electrons were 
found in a volume of 608Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.8[CH2Cl2] per Asymmetric Unit 
which account for 101 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.202 0.305 0.697 303.8 50.4 '1.2 CH2Cl2'
2 0.202 0.695 0.303 303.8 50.5 '1.2 CH2Cl2'

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

data_1a
_audit_block_doi                 10.5517/ccdc.csd.cc2919c1
_database_code_depnum_ccdc_archive 'CCDC 2116412'
loop_
_audit_author_name
_audit_author_address
'Changjiang Yu'
;Anhui Normal University
China
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2021-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H23 B2 N3 O2'
_chemical_formula_sum            'C30 H23 B2 N3 O2'
_chemical_formula_weight         479.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.9773(4)
_cell_length_b                   10.9806(5)
_cell_length_c                   13.4862(5)
_cell_angle_alpha                74.857(2)
_cell_angle_beta                 79.474(2)
_cell_angle_gamma                63.421(2)
_cell_volume                     1271.77(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            75769
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.139
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4096
_reflns_number_total             4986
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4986
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.093
_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)+(0.0505P)²+0.6658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1338
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.54857(12) 0.36055(12) 0.28171(9) 0.0365(3) Uani 1 1 d . . . . .
O002 O 0.13588(13) 0.54373(12) 0.16795(10) 0.0397(3) Uani 1 1 d . . . . .
N003 N 0.07887(15) 0.37434(15) 0.31028(12) 0.0397(3) Uani 1 1 d . . . . .
N004 N 0.38396(15) 0.25733(14) 0.35778(10) 0.0333(3) Uani 1 1 d . . . . .
N005 N 0.33400(14) 0.35529(13) 0.26782(10) 0.0318(3) Uani 1 1 d . . . . .
C006 C 0.38692(18) 0.53208(16) 0.14887(12) 0.0325(3) Uani 1 1 d . . . . .
C007 C 0.4869(2) 0.59079(18) 0.09984(13) 0.0391(4) Uani 1 1 d . . . . .
H007 H 0.585410 0.549271 0.118198 0.047 Uiso 1 1 calc R . . . .
C008 C 0.42848(17) 0.41320(16) 0.23288(12) 0.0305(3) Uani 1 1 d . . . . .
C009 C 0.23806(19) 0.59389(17) 0.12062(13) 0.0352(4) Uani 1 1 d . . . . .
C00A C 0.58829(19) 0.22517(17) 0.47395(13) 0.0354(4) Uani 1 1 d . . . . .
C00B C 0.66861(19) 0.09300(18) 0.31420(13) 0.0372(4) Uani 1 1 d . . . . .
C00C C 0.1300(2) 0.28786(19) 0.40318(14) 0.0423(4) Uani 1 1 d . . . . .
C00D C 0.1925(2) 0.71388(19) 0.04422(15) 0.0453(4) Uani 1 1 d . . . . .
H00D H 0.094354 0.756271 0.024883 0.054 Uiso 1 1 calc R . . . .
C00E C 0.2818(2) 0.23019(19) 0.42217(14) 0.0402(4) Uani 1 1 d . . . . .
H00E H 0.311397 0.168809 0.484505 0.048 Uiso 1 1 calc R . . . .
C00F C 0.7140(2) 0.12171(19) 0.52280(14) 0.0430(4) Uani 1 1 d . . . . .
H00F H 0.779286 0.049238 0.490230 0.052 Uiso 1 1 calc R . . . .
C00G C 0.4934(2) 0.3305(2) 0.52680(15) 0.0487(5) Uani 1 1 d . . . . .
H00G H 0.407318 0.401000 0.497180 0.058 Uiso 1 1 calc R . . . .
C00H C 0.4395(2) 0.7100(2) 0.02446(15) 0.0476(5) Uani 1 1 d . . . . .
H00H H 0.505269 0.749772 -0.007816 0.057 Uiso 1 1 calc R . . . .
C00I C 0.2926(2) 0.7700(2) -0.00285(15) 0.0495(5) Uani 1 1 d . . . . .
H00I H 0.261014 0.850037 -0.054162 0.059 Uiso 1 1 calc R . . . .
C00J C 0.21427(18) 0.30058(18) 0.13582(13) 0.0367(4) Uani 1 1 d . . . . .
C00K C 0.6364(2) -0.0196(2) 0.31942(15) 0.0472(4) Uani 1 1 d . . . . .
H00K H 0.542006 -0.015067 0.346466 0.057 Uiso 1 1 calc R . . . .
C00L C -0.0701(2) 0.4130(2) 0.31638(18) 0.0553(5) Uani 1 1 d . . . . .
H00L H -0.132482 0.470280 0.263761 0.066 Uiso 1 1 calc R . . . .
C00M C 0.7449(3) 0.1231(2) 0.61811(16) 0.0561(5) Uani 1 1 d . . . . .
H00M H 0.829917 0.052181 0.648724 0.067 Uiso 1 1 calc R . . . .
C00N C 0.1779(2) 0.3565(2) 0.03433(15) 0.0481(5) Uani 1 1 d . . . . .
H00N H 0.134711 0.452682 0.012104 0.058 Uiso 1 1 calc R . . . .
C00O C 0.8109(2) 0.0817(2) 0.27079(16) 0.0503(5) Uani 1 1 d . . . . .
H00O H 0.836406 0.155056 0.265157 0.060 Uiso 1 1 calc R . . . .
C00P C 0.9149(2) -0.0368(3) 0.23589(17) 0.0624(6) Uani 1 1 d . . . . .
H00P H 1.008726 -0.041665 0.206852 0.075 Uiso 1 1 calc R . . . .
C00Q C 0.2801(3) 0.1560(2) 0.16408(16) 0.0546(5) Uani 1 1 d . . . . .
H00Q H 0.305499 0.114443 0.231580 0.065 Uiso 1 1 calc R . . . .
C00R C 0.2703(3) 0.1313(2) -0.00489(18) 0.0623(6) Uani 1 1 d . . . . .
H00R H 0.288911 0.075562 -0.051652 0.075 Uiso 1 1 calc R . . . .
C00S C 0.8805(3) -0.1468(3) 0.24388(18) 0.0668(7) Uani 1 1 d . . . . .
H00S H 0.951173 -0.226525 0.221302 0.080 Uiso 1 1 calc R . . . .
C00T C 0.7417(3) -0.1386(2) 0.28526(18) 0.0631(6) Uani 1 1 d . . . . .
H00T H 0.717622 -0.212794 0.290554 0.076 Uiso 1 1 calc R . . . .
C00U C 0.2042(3) 0.2732(2) -0.03471(17) 0.0600(6) Uani 1 1 d . . . . .
H00U H 0.176751 0.313922 -0.101877 0.072 Uiso 1 1 calc R . . . .
C00V C 0.0076(2) 0.2756(2) 0.46710(17) 0.0561(5) Uani 1 1 d . . . . .
H00V H 0.010270 0.223473 0.533883 0.067 Uiso 1 1 calc R . . . .
C00W C 0.6501(3) 0.2292(3) 0.66776(16) 0.0618(6) Uani 1 1 d . . . . .
H00W H 0.671135 0.230930 0.731641 0.074 Uiso 1 1 calc R . . . .
C00X C -0.1172(2) 0.3550(2) 0.41250(19) 0.0638(6) Uani 1 1 d . . . . .
H00X H -0.215357 0.367607 0.435678 0.077 Uiso 1 1 calc R . . . .
C00Z C 0.5240(3) 0.3326(2) 0.62223(17) 0.0608(6) Uani 1 1 d . . . . .
H00Z H 0.459045 0.404288 0.655654 0.073 Uiso 1 1 calc R . . . .
C010 C 0.3090(3) 0.0722(2) 0.09482(19) 0.0669(7) Uani 1 1 d . . . . .
H010 H 0.354450 -0.024087 0.115756 0.080 Uiso 1 1 calc R . . . .
B00Y B 0.5559(2) 0.22507(19) 0.36181(15) 0.0336(4) Uani 1 1 d . . . . .
B011 B 0.1865(2) 0.39607(19) 0.21628(15) 0.0351(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
O001 C008 1.2935(19) . ?
O001 B00Y 1.574(2) . ?
O002 C009 1.353(2) . ?
O002 B011 1.464(2) . ?
N003 C00C 1.382(2) . ?
N003 C00L 1.343(2) . ?
N003 B011 1.546(2) . ?
N004 N005 1.3916(18) . ?
N004 C00E 1.302(2) . ?
N004 B00Y 1.597(2) . ?
N005 C008 1.316(2) . ?
N005 B011 1.572(2) . ?
C006 C007 1.400(2) . ?
C006 C008 1.440(2) . ?
C006 C009 1.408(2) . ?
C007 H007 0.9300 . ?
C007 C00H 1.377(3) . ?
C009 C00D 1.389(2) . ?
C00A C00F 1.390(2) . ?
C00A C00G 1.395(3) . ?
C00A B00Y 1.604(2) . ?
C00B C00K 1.392(3) . ?
C00B C00O 1.396(3) . ?
C00B B00Y 1.595(2) . ?
C00C C00E 1.399(3) . ?
C00C C00V 1.399(3) . ?
C00D H00D 0.9300 . ?
C00D C00I 1.377(3) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00F C00M 1.381(3) . ?
C00G H00G 0.9300 . ?
C00G C00Z 1.384(3) . ?
C00H H00H 0.9300 . ?
C00H C00I 1.387(3) . ?
C00I H00I 0.9300 . ?
C00J C00N 1.387(3) . ?
C00J C00Q 1.393(3) . ?
C00J B011 1.606(3) . ?
C00K H00K 0.9300 . ?
C00K C00T 1.390(3) . ?
C00L H00L 0.9300 . ?
C00L C00X 1.386(3) . ?
C00M H00M 0.9300 . ?
C00M C00W 1.375(3) . ?
C00N H00N 0.9300 . ?
C00N C00U 1.383(3) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.388(3) . ?
C00P H00P 0.9300 . ?
C00P C00S 1.369(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C010 1.384(3) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.369(3) . ?
C00R C010 1.374(3) . ?
C00S H00S 0.9300 . ?
C00S C00T 1.368(4) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00X 1.372(3) . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.374(3) . ?
C00X H00X 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?

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
C008 O001 B00Y 109.17(12) . . ?
C009 O002 B011 119.72(13) . . ?
C00C N003 B011 122.50(14) . . ?
C00L N003 C00C 107.03(16) . . ?
C00L N003 B011 129.78(16) . . ?
N005 N004 B00Y 107.14(12) . . ?
C00E N004 N005 116.36(13) . . ?
C00E N004 B00Y 135.60(14) . . ?
N004 N005 B011 126.55(13) . . ?
C008 N005 N004 109.05(13) . . ?
C008 N005 B011 124.37(13) . . ?
C007 C006 C008 121.98(15) . . ?
C007 C006 C009 120.11(15) . . ?
C009 C006 C008 117.81(14) . . ?
C006 C007 H007 120.0 . . ?
C00H C007 C006 120.09(17) . . ?
C00H C007 H007 120.0 . . ?
O001 C008 N005 115.73(14) . . ?
O001 C008 C006 125.92(14) . . ?
N005 C008 C006 118.26(14) . . ?
O002 C009 C006 122.35(14) . . ?
O002 C009 C00D 118.66(15) . . ?
C00D C009 C006 118.94(16) . . ?
C00F C00A C00G 116.48(16) . . ?
C00F C00A B00Y 121.76(15) . . ?
C00G C00A B00Y 121.75(15) . . ?
C00K C00B C00O 116.63(17) . . ?
C00K C00B B00Y 122.88(16) . . ?
C00O C00B B00Y 120.35(16) . . ?
N003 C00C C00E 121.37(15) . . ?
N003 C00C C00V 108.58(17) . . ?
C00V C00C C00E 130.04(18) . . ?
C009 C00D H00D 120.0 . . ?
C00I C00D C009 119.96(18) . . ?
C00I C00D H00D 120.0 . . ?
N004 C00E C00C 123.92(16) . . ?
N004 C00E H00E 118.0 . . ?
C00C C00E H00E 118.0 . . ?
C00A C00F H00F 118.9 . . ?
C00M C00F C00A 122.14(19) . . ?
C00M C00F H00F 118.9 . . ?
C00A C00G H00G 119.2 . . ?
C00Z C00G C00A 121.65(19) . . ?
C00Z C00G H00G 119.2 . . ?
C007 C00H H00H 120.3 . . ?
C007 C00H C00I 119.34(17) . . ?
C00I C00H H00H 120.3 . . ?
C00D C00I C00H 121.56(17) . . ?
C00D C00I H00I 119.2 . . ?
C00H C00I H00I 119.2 . . ?
C00N C00J C00Q 116.35(17) . . ?
C00N C00J B011 122.29(16) . . ?
C00Q C00J B011 121.34(16) . . ?
C00B C00K H00K 119.1 . . ?
C00T C00K C00B 121.7(2) . . ?
C00T C00K H00K 119.1 . . ?
N003 C00L H00L 124.9 . . ?
N003 C00L C00X 110.13(19) . . ?
C00X C00L H00L 124.9 . . ?
C00F C00M H00M 120.0 . . ?
C00W C00M C00F 120.0(2) . . ?
C00W C00M H00M 120.0 . . ?
C00J C00N H00N 119.1 . . ?
C00U C00N C00J 121.81(19) . . ?
C00U C00N H00N 119.1 . . ?
C00B C00O H00O 119.3 . . ?
C00P C00O C00B 121.4(2) . . ?
C00P C00O H00O 119.3 . . ?
C00O C00P H00P 119.7 . . ?
C00S C00P C00O 120.5(2) . . ?
C00S C00P H00P 119.7 . . ?
C00J C00Q H00Q 119.0 . . ?
C010 C00Q C00J 122.05(19) . . ?
C010 C00Q H00Q 119.0 . . ?
C00U C00R H00R 120.3 . . ?
C00U C00R C010 119.3(2) . . ?
C010 C00R H00R 120.3 . . ?
C00P C00S H00S 120.2 . . ?
C00T C00S C00P 119.6(2) . . ?
C00T C00S H00S 120.2 . . ?
C00K C00T H00T 119.9 . . ?
C00S C00T C00K 120.1(2) . . ?
C00S C00T H00T 119.9 . . ?
C00N C00U H00U 119.8 . . ?
C00R C00U C00N 120.5(2) . . ?
C00R C00U H00U 119.8 . . ?
C00C C00V H00V 126.5 . . ?
C00X C00V C00C 106.90(19) . . ?
C00X C00V H00V 126.5 . . ?
C00M C00W H00W 120.3 . . ?
C00Z C00W C00M 119.47(19) . . ?
C00Z C00W H00W 120.3 . . ?
C00L C00X H00X 126.3 . . ?
C00V C00X C00L 107.34(18) . . ?
C00V C00X H00X 126.3 . . ?
C00G C00Z H00Z 119.9 . . ?
C00W C00Z C00G 120.2(2) . . ?
C00W C00Z H00Z 119.9 . . ?
C00Q C010 H010 120.0 . . ?
C00R C010 C00Q 120.0(2) . . ?
C00R C010 H010 120.0 . . ?
O001 B00Y N004 95.12(11) . . ?
O001 B00Y C00A 111.79(13) . . ?
O001 B00Y C00B 108.66(13) . . ?
N004 B00Y C00A 111.13(14) . . ?
C00B B00Y N004 112.28(14) . . ?
C00B B00Y C00A 115.93(14) . . ?
O002 B011 N003 110.89(14) . . ?
O002 B011 N005 105.70(13) . . ?
O002 B011 C00J 112.74(15) . . ?
N003 B011 N005 102.39(13) . . ?
N003 B011 C00J 112.52(14) . . ?
N005 B011 C00J 111.94(13) . . ?

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
O002 C009 C00D C00I 177.80(17) . . . . ?
N003 C00C C00E N004 3.3(3) . . . . ?
N003 C00C C00V C00X -0.1(2) . . . . ?
N003 C00L C00X C00V -1.1(3) . . . . ?
N004 N005 C008 O001 5.82(19) . . . . ?
N004 N005 C008 C006 -170.95(13) . . . . ?
N004 N005 B011 O002 147.42(14) . . . . ?
N004 N005 B011 N003 31.3(2) . . . . ?
N004 N005 B011 C00J -89.49(18) . . . . ?
N005 N004 C00E C00C 3.4(3) . . . . ?
N005 N004 B00Y O001 18.47(14) . . . . ?
N005 N004 B00Y C00A 134.21(13) . . . . ?
N005 N004 B00Y C00B -94.11(15) . . . . ?
C006 C007 C00H C00I -0.6(3) . . . . ?
C006 C009 C00D C00I 0.3(3) . . . . ?
C007 C006 C008 O001 10.5(2) . . . . ?
C007 C006 C008 N005 -173.06(15) . . . . ?
C007 C006 C009 O002 -177.82(15) . . . . ?
C007 C006 C009 C00D -0.4(2) . . . . ?
C007 C00H C00I C00D 0.5(3) . . . . ?
C008 O001 B00Y N004 -15.60(15) . . . . ?
C008 O001 B00Y C00A -130.80(14) . . . . ?
C008 O001 B00Y C00B 100.00(15) . . . . ?
C008 N005 B011 O002 -30.5(2) . . . . ?
C008 N005 B011 N003 -146.64(14) . . . . ?
C008 N005 B011 C00J 92.61(18) . . . . ?
C008 C006 C007 C00H -175.66(16) . . . . ?
C008 C006 C009 O002 -1.4(2) . . . . ?
C008 C006 C009 C00D 175.98(16) . . . . ?
C009 O002 B011 N003 149.02(14) . . . . ?
C009 O002 B011 N005 38.8(2) . . . . ?
C009 O002 B011 C00J -83.80(18) . . . . ?
C009 C006 C007 C00H 0.6(3) . . . . ?
C009 C006 C008 O001 -165.80(15) . . . . ?
C009 C006 C008 N005 10.6(2) . . . . ?
C009 C00D C00I C00H -0.4(3) . . . . ?
C00A C00F C00M C00W -0.1(3) . . . . ?
C00A C00G C00Z C00W -0.3(3) . . . . ?
C00B C00K C00T C00S -0.9(3) . . . . ?
C00B C00O C00P C00S -0.4(3) . . . . ?
C00C N003 C00L C00X 1.1(2) . . . . ?
C00C N003 B011 O002 -134.90(16) . . . . ?
C00C N003 B011 N005 -22.5(2) . . . . ?
C00C N003 B011 C00J 97.80(19) . . . . ?
C00C C00V C00X C00L 0.7(3) . . . . ?
C00E N004 N005 C008 154.39(15) . . . . ?
C00E N004 N005 B011 -23.8(2) . . . . ?
C00E N004 B00Y O001 -149.76(18) . . . . ?
C00E N004 B00Y C00A -34.0(3) . . . . ?
C00E N004 B00Y C00B 97.7(2) . . . . ?
C00E C00C C00V C00X 178.6(2) . . . . ?
C00F C00A C00G C00Z 0.9(3) . . . . ?
C00F C00A B00Y O001 -120.37(17) . . . . ?
C00F C00A B00Y N004 134.70(16) . . . . ?
C00F C00A B00Y C00B 4.9(2) . . . . ?
C00F C00M C00W C00Z 0.7(3) . . . . ?
C00G C00A C00F C00M -0.7(3) . . . . ?
C00G C00A B00Y O001 58.4(2) . . . . ?
C00G C00A B00Y N004 -46.5(2) . . . . ?
C00G C00A B00Y C00B -176.29(16) . . . . ?
C00J C00N C00U C00R -1.3(3) . . . . ?
C00J C00Q C010 C00R -1.0(4) . . . . ?
C00K C00B C00O C00P -0.7(3) . . . . ?
C00K C00B B00Y O001 -135.61(16) . . . . ?
C00K C00B B00Y N004 -31.7(2) . . . . ?
C00K C00B B00Y C00A 97.5(2) . . . . ?
C00L N003 C00C C00E -179.46(18) . . . . ?
C00L N003 C00C C00V -0.6(2) . . . . ?
C00L N003 B011 O002 55.9(3) . . . . ?
C00L N003 B011 N005 168.26(18) . . . . ?
C00L N003 B011 C00J -71.4(2) . . . . ?
C00M C00W C00Z C00G -0.5(4) . . . . ?
C00N C00J C00Q C010 0.4(3) . . . . ?
C00N C00J B011 O002 -6.4(2) . . . . ?
C00N C00J B011 N003 119.95(18) . . . . ?
C00N C00J B011 N005 -125.38(17) . . . . ?
C00O C00B C00K C00T 1.4(3) . . . . ?
C00O C00B B00Y O001 48.8(2) . . . . ?
C00O C00B B00Y N004 152.70(16) . . . . ?
C00O C00B B00Y C00A -78.1(2) . . . . ?
C00O C00P C00S C00T 0.9(3) . . . . ?
C00P C00S C00T C00K -0.3(3) . . . . ?
C00Q C00J C00N C00U 0.7(3) . . . . ?
C00Q C00J B011 O002 172.00(16) . . . . ?
C00Q C00J B011 N003 -61.7(2) . . . . ?
C00Q C00J B011 N005 53.0(2) . . . . ?
C00U C00R C010 C00Q 0.4(4) . . . . ?
C00V C00C C00E N004 -175.3(2) . . . . ?
C010 C00R C00U C00N 0.7(4) . . . . ?
B00Y O001 C008 N005 7.86(18) . . . . ?
B00Y O001 C008 C006 -175.66(15) . . . . ?
B00Y N004 N005 C008 -16.45(16) . . . . ?
B00Y N004 N005 B011 165.38(15) . . . . ?
B00Y N004 C00E C00C 170.80(17) . . . . ?
B00Y C00A C00F C00M 178.18(17) . . . . ?
B00Y C00A C00G C00Z -178.00(19) . . . . ?
B00Y C00B C00K C00T -174.36(18) . . . . ?
B00Y C00B C00O C00P 175.13(18) . . . . ?
B011 O002 C009 C006 -26.7(2) . . . . ?
B011 O002 C009 C00D 155.85(17) . . . . ?
B011 N003 C00C C00E 9.2(3) . . . . ?
B011 N003 C00C C00V -171.92(17) . . . . ?
B011 N003 C00L C00X 171.54(19) . . . . ?
B011 N005 C008 O001 -175.97(14) . . . . ?
B011 N005 C008 C006 7.3(2) . . . . ?
B011 C00J C00N C00U 179.11(18) . . . . ?
B011 C00J C00Q C010 -178.0(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.138 0.349 0.140 12.0 0.2 ?
2 0.138 0.651 0.860 12.0 0.2 ?
3 0.177 0.602 0.360 10.3 0.0 ?
4 0.823 0.398 0.640 10.3 0.0 ?

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

data_1g
_audit_block_doi                 10.5517/ccdc.csd.cc29199z
_database_code_depnum_ccdc_archive 'CCDC 2116410'
loop_
_audit_author_name
_audit_author_address
'Changjiang Yu'
;Anhui Normal University
China
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2021-10-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H27 B2 N3 O2 S1.002'
_chemical_formula_sum            'C38 H27 B2 N3 O2 S'
_chemical_formula_weight         611.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.2198(9)
_cell_length_b                   9.7169(3)
_cell_length_c                   23.8263(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.397(3)
_cell_angle_gamma                90
_cell_volume                     6552.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      73.95
_cell_measurement_theta_min      3.12
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1142 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.8133.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63588
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.718
_diffrn_reflns_theta_min         3.123
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5334
_reflns_number_total             6707
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6707
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0673P)²+2.0711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1257
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C4, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: S1B(0.26705)
5.a Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C00Z(H00Z), C2(H2), C9(H9), C13(H13), C14(H14), C15(H15),
 C16(H16), C016(H016), C017(H017), C17(H17), C18(H18), C19(H19), C019(H019),
 C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.37948(4) 0.56697(9) 0.41501(4) 0.0458(2) Uani 1 1 d . . . . .
O2 O 0.40415(4) 0.24364(11) 0.52912(4) 0.0527(3) Uani 1 1 d . . . . .
N1 N 0.32358(4) 0.16653(11) 0.47249(5) 0.0426(3) Uani 1 1 d . . . . .
N2 N 0.32920(4) 0.37738(11) 0.38944(5) 0.0422(3) Uani 1 1 d . . . . .
N3 N 0.36571(4) 0.35416(11) 0.43903(5) 0.0415(3) Uani 1 1 d . . . . .
C00J C 0.39804(5) 0.10387(14) 0.43604(7) 0.0479(3) Uani 1 1 d . . . . .
C00X C 0.37103(7) 0.02186(18) 0.39251(9) 0.0672(5) Uani 1 1 d . . . . .
H00X H 0.3383 0.0284 0.3842 0.081 Uiso 1 1 calc R U . . .
C00Z C 0.44703(6) 0.0904(2) 0.44630(9) 0.0649(4) Uani 1 1 d . . . . .
H00Z H 0.4665 0.1439 0.4749 0.078 Uiso 1 1 calc R U . . .
C2 C 0.39956(8) -0.1453(3) 0.60922(12) 0.1006(8) Uani 1 1 d . . . . .
H2 H 0.4269 -0.1981 0.6199 0.121 Uiso 1 1 calc R U . A 1
C3 C 0.36879(9) -0.1261(3) 0.64118(12) 0.1031(9) Uani 1 1 d . . . . .
H3 H 0.3701(11) -0.158(3) 0.6767(14) 0.139(11) Uiso 1 1 d . . . . .
C4 C 0.34004(6) -0.00638(17) 0.55161(7) 0.0556(4) Uani 1 1 d . U . . .
C5 C 0.30936(5) 0.06853(14) 0.50398(6) 0.0453(3) Uani 1 1 d . . . . .
C6 C 0.25990(5) 0.04594(15) 0.48133(7) 0.0461(3) Uani 1 1 d . . . . .
C7 C 0.24488(5) 0.13333(14) 0.43304(6) 0.0445(3) Uani 1 1 d . . . . .
C8 C 0.28540(5) 0.20962(14) 0.42791(6) 0.0424(3) Uani 1 1 d . . . . .
C9 C 0.29006(5) 0.30783(13) 0.38778(6) 0.0423(3) Uani 1 1 d . . . . .
H9 H 0.2638 0.3262 0.3575 0.051 Uiso 1 1 calc R U . . .
C10 C 0.39073(5) 0.46715(13) 0.45154(6) 0.0404(3) Uani 1 1 d . . . . .
C11 C 0.42683(5) 0.47189(14) 0.50524(6) 0.0429(3) Uani 1 1 d . . . . .
C12 C 0.43095(5) 0.35721(15) 0.54230(6) 0.0446(3) Uani 1 1 d . . . . .
C13 C 0.46398(5) 0.36181(18) 0.59557(7) 0.0549(4) Uani 1 1 d . . . . .
H13 H 0.4670 0.2874 0.6208 0.066 Uiso 1 1 calc R U . . .
C14 C 0.49220(6) 0.4759(2) 0.61112(7) 0.0620(4) Uani 1 1 d . . . . .
H14 H 0.5145 0.4771 0.6466 0.074 Uiso 1 1 calc R U . . .
C15 C 0.48798(6) 0.58903(19) 0.57481(8) 0.0611(4) Uani 1 1 d . . . . .
H15 H 0.5071 0.6657 0.5861 0.073 Uiso 1 1 calc R U . . .
C16 C 0.45551(5) 0.58761(16) 0.52206(7) 0.0514(3) Uani 1 1 d . . . . .
H16 H 0.4526 0.6634 0.4976 0.062 Uiso 1 1 calc R U . . .
C016 C 0.46736(8) -0.0007(3) 0.41479(12) 0.0881(7) Uani 1 1 d . . . . .
H016 H 0.5001 -0.0077 0.4223 0.106 Uiso 1 1 calc R U . . .
C017 C 0.39109(9) -0.0688(2) 0.36117(12) 0.0933(7) Uani 1 1 d . . . . .
H017 H 0.3720 -0.1222 0.3323 0.112 Uiso 1 1 calc R U . . .
C17 C 0.39518(6) 0.34957(19) 0.31176(7) 0.0587(4) Uani 1 1 d . . . . .
H17 H 0.3910 0.2805 0.3370 0.070 Uiso 1 1 calc R U . . .
C18 C 0.42364(7) 0.3242(2) 0.27404(9) 0.0757(6) Uani 1 1 d . . . . .
H18 H 0.4385 0.2393 0.2747 0.091 Uiso 1 1 calc R U . . .
C19 C 0.42986(8) 0.4234(3) 0.23608(9) 0.0873(7) Uani 1 1 d . . . . .
H19 H 0.4489 0.4061 0.2108 0.105 Uiso 1 1 calc R U . . .
C019 C 0.43930(9) -0.0802(3) 0.37262(13) 0.0988(8) Uani 1 1 d . . . . .
H019 H 0.4529 -0.1420 0.3517 0.119 Uiso 1 1 calc R U . . .
C20 C 0.40804(9) 0.5485(3) 0.23527(9) 0.0853(7) Uani 1 1 d . . . . .
H20 H 0.4121 0.6161 0.2093 0.102 Uiso 1 1 calc R U . . .
C21 C 0.37991(7) 0.5743(2) 0.27311(8) 0.0683(5) Uani 1 1 d . . . . .
H21 H 0.3654 0.6597 0.2721 0.082 Uiso 1 1 calc R U . . .
C22 C 0.37269(5) 0.47567(16) 0.31273(6) 0.0495(3) Uani 1 1 d . . . . .
C23 C 0.29893(5) 0.61280(14) 0.33885(6) 0.0463(3) Uani 1 1 d . . . . .
C24 C 0.26492(7) 0.58909(19) 0.28702(8) 0.0636(4) Uani 1 1 d . . . . .
H24 H 0.2690 0.5158 0.2636 0.076 Uiso 1 1 calc R U . . .
C25 C 0.22527(7) 0.6717(2) 0.26953(8) 0.0713(5) Uani 1 1 d . . . . .
H25 H 0.2031 0.6527 0.2350 0.086 Uiso 1 1 calc R U . . .
C26 C 0.21860(7) 0.78111(19) 0.30286(8) 0.0670(5) Uani 1 1 d . . . . .
H26 H 0.1921 0.8368 0.2911 0.080 Uiso 1 1 calc R U . . .
C27 C 0.25145(7) 0.80758(18) 0.35372(9) 0.0664(5) Uani 1 1 d . . . . .
H27 H 0.2473 0.8822 0.3764 0.080 Uiso 1 1 calc R U . . .
C28 C 0.29089(6) 0.72406(15) 0.37166(7) 0.0532(4) Uani 1 1 d . . . . .
H28 H 0.3125 0.7431 0.4066 0.064 Uiso 1 1 calc R U . . .
C29 C 0.19799(5) 0.12789(17) 0.39992(8) 0.0550(4) Uani 1 1 d . . . . .
H29 H 0.1874 0.1860 0.3684 0.066 Uiso 1 1 calc R U . . .
C30 C 0.16813(6) 0.03382(19) 0.41554(9) 0.0633(4) Uani 1 1 d . . . . .
H30 H 0.1369 0.0287 0.3939 0.076 Uiso 1 1 calc R U . . .
C31 C 0.18325(6) -0.05388(19) 0.46278(9) 0.0635(4) Uani 1 1 d . . . . .
H31 H 0.1621 -0.1165 0.4717 0.076 Uiso 1 1 calc R U . . .
C32 C 0.22860(6) -0.04971(17) 0.49625(8) 0.0570(4) Uani 1 1 d . . . . .
H32 H 0.2385 -0.1081 0.5279 0.068 Uiso 1 1 calc R U . . .
B1 B 0.34304(6) 0.51245(16) 0.35917(7) 0.0446(4) Uani 1 1 d . . . . .
B2 B 0.37500(6) 0.21376(16) 0.47156(7) 0.0437(3) Uani 1 1 d . . . . .
S1 S 0.32185(3) -0.03088(11) 0.61286(4) 0.0956(4) Uani 0.735(2) 1 d . . . B 1
C1 C 0.38340(14) -0.0690(5) 0.5535(2) 0.0941(13) Uani 1 1 d . U . C 1
H1 H 0.3996 -0.0639 0.5246 0.113 Uiso 1 1 calc R U . C 1
S1B S 0.39354(9) -0.0949(4) 0.54479(18) 0.0592(6) Uani 0.267 1 d . . P B 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
O1 C10 1.2901(16) . ?
O1 B1 1.5748(18) . ?
O2 C12 1.3443(17) . ?
O2 B2 1.4525(19) . ?
N1 C5 1.3407(18) . ?
N1 C8 1.3995(18) . ?
N1 B2 1.5764(19) . ?
N2 N3 1.3994(15) . ?
N2 C9 1.3207(17) . ?
N2 B1 1.5972(19) . ?
N3 C10 1.3116(17) . ?
N3 B2 1.5591(19) . ?
C00J C00X 1.388(2) . ?
C00J C00Z 1.397(2) . ?
C00J B2 1.610(2) . ?
C00X H00X 0.9300 . ?
C00X C017 1.376(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C016 1.387(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.328(4) . ?
C2 C1 1.491(6) . ?
C2 S1B 1.579(5) . ?
C3 H3 0.89(3) . ?
C3 S1 1.653(3) . ?
C4 C5 1.455(2) . ?
C4 S1 1.6896(18) . ?
C4 C1 1.396(4) . ?
C4 S1B 1.827(3) . ?
C5 C6 1.428(2) . ?
C6 C7 1.409(2) . ?
C6 C32 1.410(2) . ?
C7 C8 1.4277(19) . ?
C7 C29 1.402(2) . ?
C8 C9 1.381(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.442(2) . ?
C11 C12 1.408(2) . ?
C11 C16 1.400(2) . ?
C12 C13 1.391(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(2) . ?
C16 H16 0.9300 . ?
C016 H016 0.9300 . ?
C016 C019 1.367(4) . ?
C017 H017 0.9300 . ?
C017 C019 1.371(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(3) . ?
C17 C22 1.393(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.364(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(4) . ?
C019 H019 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.385(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.397(2) . ?
C22 B1 1.606(2) . ?
C23 C24 1.398(2) . ?
C23 C28 1.388(2) . ?
C23 B1 1.592(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.370(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.370(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(2) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.377(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.393(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.367(3) . ?
C32 H32 0.9300 . ?
C1 H1 0.9300 . ?

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
C10 O1 B1 108.81(10) . . ?
C12 O2 B2 123.73(11) . . ?
C5 N1 C8 109.73(11) . . ?
C5 N1 B2 130.07(12) . . ?
C8 N1 B2 119.01(11) . . ?
N3 N2 B1 106.76(10) . . ?
C9 N2 N3 114.55(11) . . ?
C9 N2 B1 136.18(12) . . ?
N2 N3 B2 124.25(10) . . ?
C10 N3 N2 108.77(11) . . ?
C10 N3 B2 126.95(11) . . ?
C00X C00J C00Z 116.40(16) . . ?
C00X C00J B2 122.62(13) . . ?
C00Z C00J B2 120.93(15) . . ?
C00J C00X H00X 118.9 . . ?
C017 C00X C00J 122.21(18) . . ?
C017 C00X H00X 118.9 . . ?
C00J C00Z H00Z 119.2 . . ?
C016 C00Z C00J 121.55(19) . . ?
C016 C00Z H00Z 119.2 . . ?
C3 C2 H2 125.3 . . ?
C3 C2 C1 109.3(2) . . ?
C3 C2 S1B 125.9(2) . . ?
C1 C2 H2 125.3 . . ?
C2 C3 H3 128(2) . . ?
C2 C3 S1 117.12(19) . . ?
S1 C3 H3 115(2) . . ?
C5 C4 S1 118.63(12) . . ?
C5 C4 S1B 122.77(18) . . ?
C1 C4 C5 128.4(3) . . ?
C1 C4 S1 112.9(3) . . ?
N1 C5 C4 125.13(13) . . ?
N1 C5 C6 108.85(13) . . ?
C6 C5 C4 125.96(13) . . ?
C7 C6 C5 107.23(12) . . ?
C7 C6 C32 120.86(14) . . ?
C32 C6 C5 131.68(15) . . ?
C6 C7 C8 106.63(12) . . ?
C29 C7 C6 119.95(14) . . ?
C29 C7 C8 133.37(15) . . ?
N1 C8 C7 107.54(12) . . ?
C9 C8 N1 122.34(12) . . ?
C9 C8 C7 130.12(13) . . ?
N2 C9 C8 124.50(13) . . ?
N2 C9 H9 117.7 . . ?
C8 C9 H9 117.7 . . ?
O1 C10 N3 116.22(12) . . ?
O1 C10 C11 125.59(12) . . ?
N3 C10 C11 118.14(12) . . ?
C12 C11 C10 117.42(12) . . ?
C16 C11 C10 122.22(13) . . ?
C16 C11 C12 120.28(13) . . ?
O2 C12 C11 123.32(12) . . ?
O2 C12 C13 118.10(14) . . ?
C13 C12 C11 118.57(13) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.32(16) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.11(15) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.83(15) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.88(16) . . ?
C15 C16 H16 120.1 . . ?
C00Z C016 H016 120.0 . . ?
C019 C016 C00Z 119.96(19) . . ?
C019 C016 H016 120.0 . . ?
C00X C017 H017 120.0 . . ?
C019 C017 C00X 119.9(2) . . ?
C019 C017 H017 120.0 . . ?
C18 C17 H17 119.1 . . ?
C18 C17 C22 121.82(19) . . ?
C22 C17 H17 119.1 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.83(19) . . ?
C20 C19 H19 120.1 . . ?
C016 C019 C017 120.0(2) . . ?
C016 C019 H019 120.0 . . ?
C017 C019 H019 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 122.0(2) . . ?
C22 C21 H21 119.0 . . ?
C17 C22 C21 116.14(16) . . ?
C17 C22 B1 123.00(14) . . ?
C21 C22 B1 120.72(15) . . ?
C24 C23 B1 120.76(13) . . ?
C28 C23 C24 116.29(15) . . ?
C28 C23 B1 122.90(13) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.86(17) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.25(17) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.28(16) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.56(17) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 H28 119.1 . . ?
C27 C28 C23 121.74(16) . . ?
C27 C28 H28 119.1 . . ?
C7 C29 H29 121.0 . . ?
C30 C29 C7 117.97(16) . . ?
C30 C29 H29 121.0 . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C31 121.97(16) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.33(15) . . ?
C32 C31 H31 119.3 . . ?
C6 C32 H32 121.0 . . ?
C31 C32 C6 117.91(17) . . ?
C31 C32 H32 121.0 . . ?
O1 B1 N2 95.09(10) . . ?
O1 B1 C22 106.83(12) . . ?
O1 B1 C23 112.15(11) . . ?
N2 B1 C22 111.64(12) . . ?
C23 B1 N2 111.34(12) . . ?
C23 B1 C22 117.47(13) . . ?
O2 B2 N1 112.46(12) . . ?
O2 B2 N3 106.45(11) . . ?
O2 B2 C00J 113.90(12) . . ?
N1 B2 C00J 109.81(11) . . ?
N3 B2 N1 102.29(11) . . ?
N3 B2 C00J 111.27(12) . . ?
C3 S1 C4 91.38(12) . . ?
C2 C1 H1 125.4 . . ?
C4 C1 C2 109.3(3) . . ?
C4 C1 H1 125.4 . . ?
C2 S1B C4 87.16(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C10 C11 C12 173.87(13) . . . . ?
O1 C10 C11 C16 -3.0(2) . . . . ?
O2 C12 C13 C14 -179.87(15) . . . . ?
N1 C5 C6 C7 1.59(16) . . . . ?
N1 C5 C6 C32 175.96(16) . . . . ?
N1 C8 C9 N2 -5.0(2) . . . . ?
N2 N3 C10 O1 -5.11(17) . . . . ?
N2 N3 C10 C11 172.56(11) . . . . ?
N2 N3 B2 O2 -161.22(12) . . . . ?
N2 N3 B2 N1 -43.05(17) . . . . ?
N2 N3 B2 C00J 74.14(16) . . . . ?
N3 N2 C9 C8 -5.91(19) . . . . ?
N3 N2 B1 O1 -19.68(12) . . . . ?
N3 N2 B1 C22 90.70(13) . . . . ?
N3 N2 B1 C23 -135.85(12) . . . . ?
N3 C10 C11 C12 -3.55(19) . . . . ?
N3 C10 C11 C16 179.54(13) . . . . ?
C00J C00X C017 C019 0.0(4) . . . . ?
C00J C00Z C016 C019 -0.1(4) . . . . ?
C00X C00J C00Z C016 -0.4(3) . . . . ?
C00X C00J B2 O2 154.13(15) . . . . ?
C00X C00J B2 N1 27.0(2) . . . . ?
C00X C00J B2 N3 -85.54(18) . . . . ?
C00X C017 C019 C016 -0.6(4) . . . . ?
C00Z C00J C00X C017 0.4(3) . . . . ?
C00Z C00J B2 O2 -28.4(2) . . . . ?
C00Z C00J B2 N1 -155.59(14) . . . . ?
C00Z C00J B2 N3 91.89(17) . . . . ?
C00Z C016 C019 C017 0.6(4) . . . . ?
C2 C3 S1 C4 0.1(3) . . . . ?
C3 C2 C1 C4 -2.5(5) . . . . ?
C3 C2 S1B C4 6.1(4) . . . . ?
C4 C5 C6 C7 -175.75(15) . . . . ?
C4 C5 C6 C32 -1.4(3) . . . . ?
C5 N1 C8 C7 0.67(15) . . . . ?
C5 N1 C8 C9 -178.46(13) . . . . ?
C5 N1 B2 O2 -51.34(19) . . . . ?
C5 N1 B2 N3 -165.15(13) . . . . ?
C5 N1 B2 C00J 76.61(18) . . . . ?
C5 C4 S1 C3 175.68(17) . . . . ?
C5 C4 C1 C2 -174.4(2) . . . . ?
C5 C4 S1B C2 -177.09(18) . . . . ?
C5 C6 C7 C8 -1.14(16) . . . . ?
C5 C6 C7 C29 176.53(13) . . . . ?
C5 C6 C32 C31 -174.36(16) . . . . ?
C6 C7 C8 N1 0.33(15) . . . . ?
C6 C7 C8 C9 179.37(14) . . . . ?
C6 C7 C29 C30 -1.2(2) . . . . ?
C7 C6 C32 C31 -0.6(2) . . . . ?
C7 C8 C9 N2 176.03(14) . . . . ?
C7 C29 C30 C31 0.2(3) . . . . ?
C8 N1 C5 C4 175.97(15) . . . . ?
C8 N1 C5 C6 -1.40(16) . . . . ?
C8 N1 B2 O2 142.49(12) . . . . ?
C8 N1 B2 N3 28.68(16) . . . . ?
C8 N1 B2 C00J -89.56(14) . . . . ?
C8 C7 C29 C30 175.72(16) . . . . ?
C9 N2 N3 C10 -148.10(12) . . . . ?
C9 N2 N3 B2 33.87(18) . . . . ?
C9 N2 B1 O1 140.48(15) . . . . ?
C9 N2 B1 C22 -109.15(18) . . . . ?
C9 N2 B1 C23 24.3(2) . . . . ?
C10 O1 B1 N2 17.25(13) . . . . ?
C10 O1 B1 C22 -97.19(13) . . . . ?
C10 O1 B1 C23 132.77(12) . . . . ?
C10 N3 B2 O2 21.11(19) . . . . ?
C10 N3 B2 N1 139.28(13) . . . . ?
C10 N3 B2 C00J -103.52(16) . . . . ?
C10 C11 C12 O2 2.2(2) . . . . ?
C10 C11 C12 C13 -177.03(13) . . . . ?
C10 C11 C16 C15 177.19(14) . . . . ?
C11 C12 C13 C14 -0.6(2) . . . . ?
C12 O2 B2 N1 -133.12(13) . . . . ?
C12 O2 B2 N3 -21.88(18) . . . . ?
C12 O2 B2 C00J 101.13(15) . . . . ?
C12 C11 C16 C15 0.4(2) . . . . ?
C12 C13 C14 C15 1.0(3) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C14 C15 C16 C11 0.0(2) . . . . ?
C16 C11 C12 O2 179.18(13) . . . . ?
C16 C11 C12 C13 -0.1(2) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C17 C22 B1 O1 84.97(16) . . . . ?
C17 C22 B1 N2 -17.73(19) . . . . ?
C17 C22 B1 C23 -148.08(14) . . . . ?
C18 C17 C22 C21 0.8(2) . . . . ?
C18 C17 C22 B1 -174.91(15) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C20 C21 C22 C17 -0.4(3) . . . . ?
C20 C21 C22 B1 175.45(17) . . . . ?
C21 C22 B1 O1 -90.58(17) . . . . ?
C21 C22 B1 N2 166.73(14) . . . . ?
C21 C22 B1 C23 36.4(2) . . . . ?
C22 C17 C18 C19 -0.7(3) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C24 C23 C28 C27 -0.5(2) . . . . ?
C24 C23 B1 O1 173.93(14) . . . . ?
C24 C23 B1 N2 -80.88(18) . . . . ?
C24 C23 B1 C22 49.6(2) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C26 C27 C28 C23 0.9(3) . . . . ?
C28 C23 C24 C25 -0.3(3) . . . . ?
C28 C23 B1 O1 -8.5(2) . . . . ?
C28 C23 B1 N2 96.65(16) . . . . ?
C28 C23 B1 C22 -132.86(15) . . . . ?
C29 C7 C8 N1 -176.89(15) . . . . ?
C29 C7 C8 C9 2.2(3) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C30 C31 C32 C6 -0.3(3) . . . . ?
C32 C6 C7 C8 -176.24(14) . . . . ?
C32 C6 C7 C29 1.4(2) . . . . ?
B1 O1 C10 N3 -9.45(17) . . . . ?
B1 O1 C10 C11 173.08(13) . . . . ?
B1 N2 N3 C10 16.93(14) . . . . ?
B1 N2 N3 B2 -161.10(13) . . . . ?
B1 N2 C9 C8 -164.97(14) . . . . ?
B1 C23 C24 C25 177.39(17) . . . . ?
B1 C23 C28 C27 -178.12(15) . . . . ?
B2 O2 C12 C11 12.9(2) . . . . ?
B2 O2 C12 C13 -167.86(14) . . . . ?
B2 N1 C5 C4 8.8(2) . . . . ?
B2 N1 C5 C6 -168.57(13) . . . . ?
B2 N1 C8 C7 169.47(12) . . . . ?
B2 N1 C8 C9 -9.67(19) . . . . ?
B2 N3 C10 O1 172.86(13) . . . . ?
B2 N3 C10 C11 -9.5(2) . . . . ?
B2 C00J C00X C017 178.0(2) . . . . ?
B2 C00J C00Z C016 -177.96(18) . . . . ?
S1 C4 C5 N1 135.91(14) . . . . ?
S1 C4 C5 C6 -47.2(2) . . . . ?
S1 C4 C1 C2 2.6(4) . . . . ?
C1 C2 C3 S1 1.4(4) . . . . ?
C1 C4 C5 N1 -47.2(4) . . . . ?
C1 C4 C5 C6 129.7(3) . . . . ?
C1 C4 S1 C3 -1.7(3) . . . . ?
S1B C4 C5 N1 -52.6(2) . . . . ?
S1B C4 C5 C6 124.4(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.397 0.250 180.9 33.7 ?
2 0.000 0.603 0.750 180.9 33.7 ?
3 0.500 0.103 0.750 180.9 33.7 ?
4 0.500 0.897 0.250 180.9 33.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
