# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1878986'
loop_
_audit_author_name
_audit_author_address
'Weidong Zhang'
;Xi'an jiao tong University
China
;
_audit_update_record             
;
2018-11-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H52 B Br2 N4 O2'
_chemical_formula_weight         959.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.306(4)
_cell_length_b                   14.658(5)
_cell_length_c                   27.238(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.846(5)
_cell_angle_gamma                90
_cell_volume                     4841(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             1980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.719
_shelx_estimated_absorpt_T_min   0.639
_shelx_estimated_absorpt_T_max   0.704
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47181
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.518
_diffrn_reflns_theta_max         24.962
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             8362
_reflns_number_gt                5899
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1061P)²+15.4108P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8362
_refine_ls_number_parameters     577
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_ref         0.2121
_refine_ls_wR_factor_gt          0.1896
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.57311(5) 0.71924(4) 0.17922(2) 0.0540(2) Uani 1 1 d . . . . .
Br1 Br 0.75471(6) 0.78570(5) 0.35336(3) 0.0652(3) Uani 1 1 d . . . . .
N2 N 0.7564(3) 0.5686(3) 0.55822(15) 0.0350(10) Uani 1 1 d . . . . .
N3 N 0.5764(4) 0.4618(3) 0.23302(16) 0.0408(11) Uani 1 1 d . . . . .
N1 N 1.1583(4) 0.4643(3) 0.79062(18) 0.0439(11) Uani 1 1 d . . . . .
C17 C 0.8501(4) 0.5126(3) 0.57334(18) 0.0310(11) Uani 1 1 d . . . . .
C16 C 0.8896(4) 0.4552(3) 0.5384(2) 0.0328(11) Uani 1 1 d . . . . .
C13 C 0.9944(4) 0.4584(3) 0.63975(19) 0.0323(11) Uani 1 1 d . . . . .
C22 C 0.7343(4) 0.4565(4) 0.38488(19) 0.0352(12) Uani 1 1 d . . . . .
C25 C 0.6807(4) 0.4586(4) 0.33163(19) 0.0361(12) Uani 1 1 d . . . . .
C37 C 0.5974(4) 0.6358(4) 0.49191(18) 0.0347(12) Uani 1 1 d . . . . .
C15 C 0.9818(4) 0.3994(4) 0.5567(2) 0.0356(12) Uani 1 1 d . . . . .
H15 H 1.0090 0.3606 0.5346 0.043 Uiso 1 1 calc R U . . .
C10 C 1.0490(4) 0.4608(3) 0.6924(2) 0.0349(12) Uani 1 1 d . . . . .
C23 C 0.6984(4) 0.5123(4) 0.41978(19) 0.0350(12) Uani 1 1 d . . . . .
H23 H 0.6390 0.5509 0.4093 0.042 Uiso 1 1 calc R U . . .
C14 C 1.0321(4) 0.4003(4) 0.6053(2) 0.0371(12) Uani 1 1 d . . . . .
H14 H 1.0920 0.3622 0.6157 0.044 Uiso 1 1 calc R U . . .
C18 C 0.9044(4) 0.5140(4) 0.6226(2) 0.0353(12) Uani 1 1 d . . . . .
H18 H 0.8795 0.5537 0.6449 0.042 Uiso 1 1 calc R U . . .
C19 C 0.8365(4) 0.4541(3) 0.48621(19) 0.0323(11) Uani 1 1 d . . . . .
C43 C 0.7230(4) 0.6256(4) 0.59716(19) 0.0399(13) Uani 1 1 d . . . . .
C26 C 0.6923(5) 0.3873(4) 0.2992(2) 0.0428(13) Uani 1 1 d . . . . .
H26 H 0.7359 0.3372 0.3106 0.051 Uiso 1 1 calc R U . . .
C24 C 0.7471(4) 0.5133(4) 0.4700(2) 0.0354(12) Uani 1 1 d . . . . .
C29 C 0.6174(5) 0.5328(4) 0.3117(2) 0.0412(13) Uani 1 1 d . . . . .
H29 H 0.6102 0.5830 0.3318 0.049 Uiso 1 1 calc R U . . .
C9 C 1.1181(4) 0.3898(4) 0.7130(2) 0.0406(13) Uani 1 1 d . . . . .
H9 H 1.1279 0.3393 0.6935 0.049 Uiso 1 1 calc R U . . .
C21 C 0.8231(4) 0.3967(4) 0.4018(2) 0.0388(12) Uani 1 1 d . . . . .
H21 H 0.8483 0.3574 0.3793 0.047 Uiso 1 1 calc R U . . .
C20 C 0.8721(4) 0.3961(4) 0.4506(2) 0.0370(12) Uani 1 1 d . . . . .
H20 H 0.9306 0.3565 0.4608 0.044 Uiso 1 1 calc R U . . .
C27 C 0.6395(5) 0.3907(4) 0.2505(2) 0.0457(14) Uani 1 1 d . . . . .
H27 H 0.6478 0.3426 0.2292 0.055 Uiso 1 1 calc R U . . .
C44 C 0.7594(5) 0.7149(4) 0.6015(2) 0.0470(15) Uani 1 1 d . . . . .
C42 C 0.4976(4) 0.6232(4) 0.5091(2) 0.0406(13) Uani 1 1 d . . . . .
H42 H 0.4936 0.5798 0.5336 0.049 Uiso 1 1 calc R U . . .
C38 C 0.5979(5) 0.7018(4) 0.4545(2) 0.0440(14) Uani 1 1 d . . . . .
H38 H 0.6626 0.7121 0.4420 0.053 Uiso 1 1 calc R U . . .
C28 C 0.5651(5) 0.5330(4) 0.2628(2) 0.0441(14) Uani 1 1 d . . . . .
H28 H 0.5218 0.5825 0.2503 0.053 Uiso 1 1 calc R U . . .
C11 C 1.0384(5) 0.5342(4) 0.7237(2) 0.0448(14) Uani 1 1 d . . . . .
H11 H 0.9945 0.5836 0.7115 0.054 Uiso 1 1 calc R U . . .
C48 C 0.6586(5) 0.5867(5) 0.6292(2) 0.0471(15) Uani 1 1 d . . . . .
C8 C 1.1711(5) 0.3934(4) 0.7612(2) 0.0442(14) Uani 1 1 d . . . . .
H8 H 1.2172 0.3456 0.7739 0.053 Uiso 1 1 calc R U . . .
C7 C 1.2140(5) 0.4654(4) 0.8436(2) 0.0548(16) Uani 1 1 d . . . . .
H7A H 1.2420 0.5262 0.8524 0.066 Uiso 1 1 calc R U . . .
H7B H 1.2762 0.4237 0.8479 0.066 Uiso 1 1 calc R U . . .
C41 C 0.4045(5) 0.6737(4) 0.4903(2) 0.0486(14) Uani 1 1 d . . . . .
H41 H 0.3394 0.6645 0.5026 0.058 Uiso 1 1 calc R U . . .
C12 C 1.0919(5) 0.5346(4) 0.7722(3) 0.0520(16) Uani 1 1 d . . . . .
H12 H 1.0826 0.5836 0.7928 0.062 Uiso 1 1 calc R U . . .
C40 C 0.4082(5) 0.7374(4) 0.4536(2) 0.0516(15) Uani 1 1 d . . . . .
H40 H 0.3454 0.7707 0.4409 0.062 Uiso 1 1 calc R U . . .
C30 C 0.5156(5) 0.4605(4) 0.1804(2) 0.0491(15) Uani 1 1 d . . . . .
H30A H 0.5638 0.4377 0.1585 0.059 Uiso 1 1 calc R U . . .
H30B H 0.4937 0.5221 0.1700 0.059 Uiso 1 1 calc R U . . .
C31 C 0.4145(5) 0.4005(5) 0.1762(2) 0.0497(15) Uani 1 1 d . . . . .
C39 C 0.5045(5) 0.7519(4) 0.4358(2) 0.0523(15) Uani 1 1 d . . . . .
H39 H 0.5072 0.7954 0.4112 0.063 Uiso 1 1 calc R U . . .
C32 C 0.4143(5) 0.3147(5) 0.1544(2) 0.0538(16) Uani 1 1 d . . . . .
H32 H 0.4760 0.2954 0.1417 0.065 Uiso 1 1 calc R U . . .
C50 C 0.8313(6) 0.7549(5) 0.5676(3) 0.0596(17) Uani 1 1 d . . . . .
H50A H 0.8955 0.7174 0.5683 0.089 Uiso 1 1 calc R U . . .
H50B H 0.8535 0.8153 0.5787 0.089 Uiso 1 1 calc R U . . .
H50C H 0.7908 0.7576 0.5342 0.089 Uiso 1 1 calc R U . . .
C45 C 0.7275(6) 0.7688(5) 0.6397(2) 0.064(2) Uani 1 1 d . . . . .
H45 H 0.7505 0.8292 0.6435 0.077 Uiso 1 1 calc R U . . .
C47 C 0.6282(6) 0.6419(6) 0.6662(2) 0.0618(19) Uani 1 1 d . . . . .
H47 H 0.5846 0.6177 0.6877 0.074 Uiso 1 1 calc R U . . .
C4 C 1.1358(9) 0.4379(7) 0.8776(4) 0.0986(16) Uani 1 1 d . U . . .
B1 B 0.7016(5) 0.5733(4) 0.5082(2) 0.0351(13) Uani 1 1 d . . . . .
C49 C 0.6259(5) 0.4885(5) 0.6259(2) 0.0572(17) Uani 1 1 d . . . . .
H49A H 0.5924 0.4744 0.5923 0.086 Uiso 1 1 calc R U . . .
H49B H 0.5743 0.4769 0.6478 0.086 Uiso 1 1 calc R U . . .
H49C H 0.6901 0.4511 0.6353 0.086 Uiso 1 1 calc R U . . .
C46 C 0.6613(7) 0.7317(7) 0.6717(3) 0.076(2) Uani 1 1 d . U . . .
C33 C 0.3236(6) 0.2575(6) 0.1511(3) 0.0652(19) Uani 1 1 d . . . . .
H33 H 0.3250 0.2001 0.1367 0.078 Uiso 1 1 calc R U . . .
C36 C 0.3205(6) 0.4287(6) 0.1941(3) 0.073(2) Uani 1 1 d . . . . .
H36 H 0.3178 0.4861 0.2083 0.087 Uiso 1 1 calc R U . . .
C34 C 0.2335(6) 0.2854(6) 0.1690(3) 0.075(2) Uani 1 1 d . . . . .
H34 H 0.1728 0.2469 0.1665 0.090 Uiso 1 1 calc R U . . .
C35 C 0.2297(6) 0.3691(7) 0.1905(3) 0.079(2) Uani 1 1 d . . . . .
H35 H 0.1670 0.3868 0.2029 0.095 Uiso 1 1 calc R U . . .
C51 C 0.6245(7) 0.7925(6) 0.7106(3) 0.081(2) Uani 1 1 d . U . . .
H51A H 0.6782 0.8398 0.7199 0.121 Uiso 1 1 calc R U . . .
H51B H 0.6174 0.7569 0.7395 0.121 Uiso 1 1 calc R U . . .
H51C H 0.5546 0.8195 0.6973 0.121 Uiso 1 1 calc R U . . .
C3 C 1.1152(9) 0.3472(8) 0.8873(4) 0.1024(17) Uani 1 1 d . U . . .
H3 H 1.1524 0.2995 0.8749 0.123 Uiso 1 1 calc R U . . .
C5 C 1.0836(9) 0.5010(8) 0.9006(4) 0.1060(17) Uani 1 1 d . U . . .
H5 H 1.1002 0.5618 0.8956 0.127 Uiso 1 1 calc R U . . .
C6 C 1.0056(9) 0.4829(8) 0.9317(4) 0.1132(19) Uani 1 1 d D U . . .
H6 H 0.9740 0.5288 0.9482 0.136 Uiso 1 1 calc R U . . .
C3AA C 0.9803(10) 0.3943(8) 0.9358(4) 0.124(3) Uani 1 1 d D U . . .
H3AA H 0.9226 0.3794 0.9524 0.148 Uiso 1 1 calc R U . . .
C1AA C 1.0297(9) 0.3315(8) 0.9187(4) 0.106(3) Uani 1 1 d D U . . .
H1AA H 1.0126 0.2717 0.9260 0.128 Uiso 1 1 calc R U . . .
O0AA O -0.0050(5) 0.2507(4) 0.2086(3) 0.0892(18) Uani 1 1 d G . . . .
H0AA H -0.0121 0.2509 0.2391 0.134 Uiso 1 1 d G U . . .
C1 C 0.1550(19) 0.8498(15) 0.4928(8) 0.229(9) Uani 1 1 d D U . . .
H1A H 0.0795 0.8413 0.4775 0.343 Uiso 1 1 calc DR U . . .
H1B H 0.1592 0.8586 0.5280 0.343 Uiso 1 1 calc DR U . . .
H1C H 0.1970 0.7968 0.4871 0.343 Uiso 1 1 calc R U . . .
O2 O 0.200(2) 0.9303(17) 0.4711(12) 0.436(16) Uani 1 1 d D U . . .
H2 H 0.1526 0.9700 0.4658 0.654 Uiso 1 1 calc DR U . . .
N0A N 0.534(2) 0.5345(19) 0.0690(9) 0.317(9) Uani 1 1 d D U . . .
C2AA C 0.618(3) 0.372(2) 0.0309(12) 0.358(12) Uani 1 1 d D U . . .
H2AA H 0.5681 0.3563 0.0012 0.538 Uiso 1 1 calc R U . . .
H2AB H 0.6238 0.3225 0.0541 0.538 Uiso 1 1 calc R U . . .
H2AC H 0.6899 0.3843 0.0226 0.538 Uiso 1 1 calc R U . . .
C0AA C 0.577(3) 0.457(2) 0.0541(13) 0.327(10) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 B1 1.416(7) . ?
N2 C17 1.417(6) . ?
N2 C43 1.463(7) . ?
N3 C27 1.337(7) . ?
N3 C28 1.343(7) . ?
N3 C30 1.500(7) . ?
N1 C8 1.338(7) . ?
N1 C12 1.356(7) . ?
N1 C7 1.489(8) . ?
C17 C18 1.394(7) . ?
C17 C16 1.418(7) . ?
C16 C15 1.418(7) . ?
C16 C19 1.459(7) . ?
C13 C18 1.390(7) . ?
C13 C14 1.403(7) . ?
C13 C10 1.476(8) . ?
C22 C23 1.382(7) . ?
C22 C21 1.416(8) . ?
C22 C25 1.487(7) . ?
C25 C26 1.391(8) . ?
C25 C29 1.393(8) . ?
C37 C42 1.399(7) . ?
C37 C38 1.405(8) . ?
C37 B1 1.576(8) . ?
C15 C14 1.362(8) . ?
C15 H15 0.9300 . ?
C10 C11 1.392(8) . ?
C10 C9 1.399(7) . ?
C23 C24 1.396(7) . ?
C23 H23 0.9300 . ?
C14 H14 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.412(7) . ?
C19 C20 1.414(7) . ?
C43 C44 1.382(9) . ?
C43 C48 1.397(8) . ?
C26 C27 1.377(8) . ?
C26 H26 0.9300 . ?
C24 B1 1.538(8) . ?
C29 C28 1.378(8) . ?
C29 H29 0.9300 . ?
C9 C8 1.364(8) . ?
C9 H9 0.9300 . ?
C21 C20 1.365(8) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C27 H27 0.9300 . ?
C44 C45 1.414(9) . ?
C44 C50 1.503(9) . ?
C42 C41 1.386(8) . ?
C42 H42 0.9300 . ?
C38 C39 1.385(8) . ?
C38 H38 0.9300 . ?
C28 H28 0.9300 . ?
C11 C12 1.373(9) . ?
C11 H11 0.9300 . ?
C48 C47 1.392(9) . ?
C48 C49 1.493(10) . ?
C8 H8 0.9300 . ?
C7 C4 1.499(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C41 C40 1.373(9) . ?
C41 H41 0.9300 . ?
C12 H12 0.9300 . ?
C40 C39 1.372(9) . ?
C40 H40 0.9300 . ?
C30 C31 1.512(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.390(9) . ?
C31 C36 1.393(9) . ?
C39 H39 0.9300 . ?
C32 C33 1.387(9) . ?
C32 H32 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C45 C46 1.401(11) . ?
C45 H45 0.9300 . ?
C47 C46 1.378(12) . ?
C47 H47 0.9300 . ?
C4 C5 1.341(13) . ?
C4 C3 1.387(14) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C46 C51 1.513(11) . ?
C33 C34 1.348(11) . ?
C33 H33 0.9300 . ?
C36 C35 1.409(11) . ?
C36 H36 0.9300 . ?
C34 C35 1.364(11) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C3 C1AA 1.484(14) . ?
C3 H3 0.9300 . ?
C5 C6 1.411(14) . ?
C5 H5 0.9300 . ?
C6 C3AA 1.344(12) . ?
C6 H6 0.9300 . ?
C3AA C1AA 1.237(12) . ?
C3AA H3AA 0.9300 . ?
C1AA H1AA 0.9300 . ?
O0AA H0AA 0.8505 . ?
C1 O2 1.471(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O2 H2 0.8200 . ?
N0A C0AA 1.345(16) . ?
C2AA C0AA 1.521(16) . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 N2 C17 122.5(4) . . ?
B1 N2 C43 121.6(4) . . ?
C17 N2 C43 115.8(4) . . ?
C27 N3 C28 120.3(5) . . ?
C27 N3 C30 119.6(5) . . ?
C28 N3 C30 120.0(5) . . ?
C8 N1 C12 119.6(5) . . ?
C8 N1 C7 120.5(5) . . ?
C12 N1 C7 119.9(5) . . ?
C18 C17 N2 120.2(4) . . ?
C18 C17 C16 119.5(4) . . ?
N2 C17 C16 120.3(4) . . ?
C15 C16 C17 116.9(5) . . ?
C15 C16 C19 122.3(5) . . ?
C17 C16 C19 120.8(4) . . ?
C18 C13 C14 117.9(5) . . ?
C18 C13 C10 121.0(5) . . ?
C14 C13 C10 121.1(4) . . ?
C23 C22 C21 117.6(5) . . ?
C23 C22 C25 121.2(5) . . ?
C21 C22 C25 121.2(5) . . ?
C26 C25 C29 116.8(5) . . ?
C26 C25 C22 121.8(5) . . ?
C29 C25 C22 121.3(5) . . ?
C42 C37 C38 116.4(5) . . ?
C42 C37 B1 123.2(5) . . ?
C38 C37 B1 120.0(5) . . ?
C14 C15 C16 122.6(5) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C11 C10 C9 116.4(5) . . ?
C11 C10 C13 122.6(5) . . ?
C9 C10 C13 121.0(5) . . ?
C22 C23 C24 123.1(5) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C15 C14 C13 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C13 C18 C17 122.5(5) . . ?
C13 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C24 C19 C20 118.1(5) . . ?
C24 C19 C16 119.6(4) . . ?
C20 C19 C16 122.3(4) . . ?
C44 C43 C48 122.9(5) . . ?
C44 C43 N2 118.4(5) . . ?
C48 C43 N2 118.7(5) . . ?
C27 C26 C25 120.1(6) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C23 C24 C19 118.7(5) . . ?
C23 C24 B1 121.6(5) . . ?
C19 C24 B1 119.6(5) . . ?
C28 C29 C25 121.0(5) . . ?
C28 C29 H29 119.5 . . ?
C25 C29 H29 119.5 . . ?
C8 C9 C10 121.0(5) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C20 C21 C22 120.5(5) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C20 C19 121.9(5) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
N3 C27 C26 121.4(5) . . ?
N3 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C43 C44 C45 117.7(6) . . ?
C43 C44 C50 122.2(5) . . ?
C45 C44 C50 120.0(6) . . ?
C41 C42 C37 121.6(5) . . ?
C41 C42 H42 119.2 . . ?
C37 C42 H42 119.2 . . ?
C39 C38 C37 121.7(6) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
N3 C28 C29 120.2(5) . . ?
N3 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C47 C48 C43 117.8(7) . . ?
C47 C48 C49 120.1(6) . . ?
C43 C48 C49 122.0(5) . . ?
N1 C8 C9 121.4(5) . . ?
N1 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
N1 C7 C4 110.9(6) . . ?
N1 C7 H7A 109.5 . . ?
C4 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
C40 C41 C42 120.2(6) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
N1 C12 C11 120.8(5) . . ?
N1 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C39 C40 C41 120.0(5) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
N3 C30 C31 110.4(4) . . ?
N3 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
N3 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C36 118.5(7) . . ?
C32 C31 C30 120.0(6) . . ?
C36 C31 C30 121.5(7) . . ?
C40 C39 C38 120.0(6) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C33 C32 C31 121.1(7) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C45 C44 120.3(7) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C46 C47 C48 121.5(7) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C5 C4 C3 117.0(10) . . ?
C5 C4 C7 120.8(9) . . ?
C3 C4 C7 122.2(9) . . ?
N2 B1 C24 117.1(5) . . ?
N2 B1 C37 122.0(5) . . ?
C24 B1 C37 121.0(5) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C46 C45 119.7(7) . . ?
C47 C46 C51 121.4(8) . . ?
C45 C46 C51 118.9(9) . . ?
C34 C33 C32 119.7(8) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C31 C36 C35 119.2(8) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C33 C34 C35 121.3(8) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C36 120.1(7) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C4 C3 C1AA 115.5(10) . . ?
C4 C3 H3 122.3 . . ?
C1AA C3 H3 122.3 . . ?
C4 C5 C6 125.5(11) . . ?
C4 C5 H5 117.2 . . ?
C6 C5 H5 117.2 . . ?
C3AA C6 C5 115.0(12) . . ?
C3AA C6 H6 122.5 . . ?
C5 C6 H6 122.5 . . ?
C1AA C3AA C6 123.5(13) . . ?
C1AA C3AA H3AA 118.2 . . ?
C6 C3AA H3AA 118.2 . . ?
C3AA C1AA C3 122.9(12) . . ?
C3AA C1AA H1AA 118.5 . . ?
C3 C1AA H1AA 118.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 O2 H2 109.5 . . ?
C0AA C2AA H2AA 109.5 . . ?
C0AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
C0AA C2AA H2AC 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
N0A C0AA C2AA 173(4) . . ?

_refine_diff_density_max         1.354
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.101

_shelxl_version_number           2013-4



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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1878987'
loop_
_audit_author_name
_audit_author_address
'Weidong Zhang'
;Xi'an jiao tong University
China
;
_audit_update_record             
;
2018-11-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_audit_creation_date             2018-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'H O, C37 H30 B N3'
_chemical_formula_sum            'C37 H32 B N3 O'
_chemical_formula_weight         545.46
_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      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                   15.467(2)
_cell_length_b                   11.1921(15)
_cell_length_c                   33.814(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.398(2)
_cell_angle_gamma                90
_cell_volume                     5843.1(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5609
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            17962
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.433
_diffrn_reflns_theta_min         2.247
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                3899
_reflns_number_total             5275
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.035
_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)+(0.0524P)²+3.4097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1251
_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:
 C17(H17), C21(H21), C15(H15), C6(H6), C5(H5), C28(H28), C26(H26), C33(H33),
 C34(H34), C35(H35), C36(H36), C18(H18), C19(H19), C4(H4), C22(H22), C37(H37),
 C2(H2), C1(H1), C8(H8), C9(H9), C14(H14)
2.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C24(H24A,H24B,H24C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 0.52881(15) 0.9314(2) 0.96398(7) 0.0800(8) Uani 1 1 d . . . . .
C31 C 0.11713(16) 0.7510(2) 0.25942(7) 0.0488(6) Uani 1 1 d . . . . .
H31A H 0.1759 0.7559 0.2702 0.073 Uiso 1 1 calc GR . . . .
H31B H 0.0805 0.7240 0.2796 0.073 Uiso 1 1 calc GR . . . .
H31C H 0.0983 0.8284 0.2502 0.073 Uiso 1 1 calc GR . . . .
C20 C 0.42002(12) 0.45166(16) 0.13368(6) 0.0252(4) Uani 1 1 d . . . . .
C16 C 0.33884(12) 0.39894(17) 0.11580(6) 0.0259(4) Uani 1 1 d . . . . .
C17 C 0.25944(12) 0.43172(17) 0.12981(6) 0.0258(4) Uani 1 1 d . . . . .
H17 H 0.2584 0.4848 0.1509 0.031 Uiso 1 1 calc R . . . .
N3 N 0.10196(9) 0.42217(13) 0.12862(4) 0.0236(4) Uani 1 1 d . . . . .
C11 C 0.02084(12) 0.29334(16) 0.07735(5) 0.0246(4) Uani 1 1 d . . . . .
N2 N 0.57459(11) 0.55324(15) 0.16737(5) 0.0368(4) Uani 1 1 d . . . . .
C21 C 0.42960(12) 0.48010(18) 0.17381(6) 0.0304(5) Uani 1 1 d . . . . .
H21 H 0.3847 0.4660 0.1903 0.036 Uiso 1 1 calc R . . . .
C13 C 0.18150(11) 0.30715(17) 0.08040(5) 0.0247(4) Uani 1 1 d . . . . .
C10 C 0.10006(12) 0.26272(16) 0.06102(5) 0.0241(4) Uani 1 1 d . . . . .
C29 C 0.10843(11) 0.62746(17) 0.15432(6) 0.0259(4) Uani 1 1 d . . . . .
C32 C -0.06561(12) 0.40894(17) 0.13386(6) 0.0269(4) Uani 1 1 d . . . . .
N1 N -0.29972(11) 0.03832(15) -0.02608(5) 0.0359(4) Uani 1 1 d . . . . .
C15 C 0.33967(12) 0.31731(17) 0.08452(6) 0.0283(4) Uani 1 1 d . . . . .
H15 H 0.3921 0.2928 0.0751 0.034 Uiso 1 1 calc R . . . .
B1 B 0.02067(14) 0.37736(19) 0.11340(6) 0.0250(5) Uani 1 1 d . . . . .
C6 C -0.05660(12) 0.24962(16) 0.05913(5) 0.0256(4) Uani 1 1 d . . . . .
H6 H -0.1085 0.2689 0.0701 0.031 Uiso 1 1 calc R . . . .
C5 C -0.23546(13) 0.07171(19) -0.04836(6) 0.0352(5) Uani 1 1 d . . . . .
H5 H -0.2437 0.0633 -0.0757 0.042 Uiso 1 1 calc R . . . .
C23 C 0.10638(11) 0.50472(16) 0.16186(5) 0.0229(4) Uani 1 1 d . . . . .
C28 C 0.11038(11) 0.70500(17) 0.18654(6) 0.0297(5) Uani 1 1 d . . . . .
H28 H 0.1106 0.7869 0.1819 0.036 Uiso 1 1 calc R . . . .
C26 C 0.11043(12) 0.54132(19) 0.23162(6) 0.0321(5) Uani 1 1 d . . . . .
H26 H 0.1112 0.5127 0.2575 0.039 Uiso 1 1 calc R . . . .
C24 C 0.10548(14) 0.32781(19) 0.20860(6) 0.0398(5) Uani 1 1 d . . . . .
H24A H 0.0481 0.2979 0.2024 0.060 Uiso 1 1 calc GR . . . .
H24B H 0.1214 0.3136 0.2361 0.060 Uiso 1 1 calc GR . . . .
H24C H 0.1455 0.2876 0.1925 0.060 Uiso 1 1 calc GR . . . .
C30 C 0.11117(14) 0.67599(19) 0.11303(6) 0.0372(5) Uani 1 1 d . . . . .
H30A H 0.1018 0.7608 0.1134 0.056 Uiso 1 1 calc GR . . . .
H30B H 0.0667 0.6387 0.0963 0.056 Uiso 1 1 calc GR . . . .
H30C H 0.1667 0.6595 0.1030 0.056 Uiso 1 1 calc GR . . . .
C33 C -0.11034(13) 0.3165(2) 0.15154(6) 0.0355(5) Uani 1 1 d . . . . .
H33 H -0.0885 0.2391 0.1508 0.043 Uiso 1 1 calc R . . . .
C34 C -0.18648(13) 0.3373(2) 0.17021(6) 0.0445(6) Uani 1 1 d . . . . .
H34 H -0.2141 0.2748 0.1825 0.053 Uiso 1 1 calc R . . . .
C35 C -0.22118(13) 0.4513(2) 0.17051(6) 0.0447(6) Uani 1 1 d . . . . .
H35 H -0.2723 0.4656 0.1829 0.054 Uiso 1 1 calc R . . . .
C36 C -0.17962(13) 0.5435(2) 0.15232(6) 0.0399(6) Uani 1 1 d . . . . .
H36 H -0.2035 0.6198 0.1520 0.048 Uiso 1 1 calc R . . . .
C18 C 0.56459(12) 0.52641(18) 0.12910(6) 0.0335(5) Uani 1 1 d . . . . .
H18 H 0.6107 0.5416 0.1134 0.040 Uiso 1 1 calc R . . . .
C19 C 0.49016(12) 0.47737(17) 0.11112(6) 0.0296(5) Uani 1 1 d . . . . .
H19 H 0.4870 0.4616 0.0841 0.036 Uiso 1 1 calc R . . . .
C12 C 0.18075(11) 0.38698(16) 0.11299(5) 0.0232(4) Uani 1 1 d . . . . .
C7 C -0.05899(12) 0.17881(17) 0.02543(5) 0.0262(4) Uani 1 1 d . . . . .
C3 C -0.14241(12) 0.13181(16) 0.00743(5) 0.0263(4) Uani 1 1 d . . . . .
C4 C -0.15743(13) 0.11805(18) -0.03326(6) 0.0310(5) Uani 1 1 d . . . . .
H4 H -0.1151 0.1400 -0.0503 0.037 Uiso 1 1 calc R . . . .
C22 C 0.50656(13) 0.52950(19) 0.18873(6) 0.0366(5) Uani 1 1 d . . . . .
H22 H 0.5115 0.5476 0.2156 0.044 Uiso 1 1 calc R . . . .
C27 C 0.11201(12) 0.66397(18) 0.22524(6) 0.0314(5) Uani 1 1 d . . . . .
C25 C 0.10769(11) 0.46019(17) 0.20038(6) 0.0273(4) Uani 1 1 d . . . . .
C37 C -0.10215(13) 0.52308(19) 0.13447(6) 0.0334(5) Uani 1 1 d . . . . .
H37 H -0.0743 0.5864 0.1228 0.040 Uiso 1 1 calc R . . . .
C2 C -0.20963(13) 0.09852(18) 0.03078(6) 0.0314(5) Uani 1 1 d . . . . .
H2 H -0.2034 0.1068 0.0582 0.038 Uiso 1 1 calc R . . . .
C1 C -0.28555(13) 0.05317(18) 0.01314(6) 0.0359(5) Uani 1 1 d . . . . .
H1 H -0.3294 0.0317 0.0294 0.043 Uiso 1 1 calc R . . . .
C8 C 0.02028(12) 0.15196(17) 0.00935(6) 0.0289(5) Uani 1 1 d . . . . .
H8 H 0.0206 0.1058 -0.0135 0.035 Uiso 1 1 calc R . . . .
C9 C 0.09785(12) 0.19254(17) 0.02666(6) 0.0280(4) Uani 1 1 d . . . . .
H9 H 0.1494 0.1730 0.0154 0.034 Uiso 1 1 calc R . . . .
C14 C 0.26283(12) 0.27308(17) 0.06761(6) 0.0284(5) Uani 1 1 d . . . . .
H14 H 0.2649 0.2186 0.0469 0.034 Uiso 1 1 calc R . . . .
H1W H 0.5697(19) 0.955(3) 0.9645(9) 0.069(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1W H1W 0.69(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C27 1.510(3) . ?
C20 C16 1.483(3) . ?
C20 C21 1.393(3) . ?
C20 C19 1.393(3) . ?
C16 C17 1.391(2) . ?
C16 C15 1.398(3) . ?
C17 H17 0.9300 . ?
C17 C12 1.405(3) . ?
N3 B1 1.421(3) . ?
N3 C23 1.453(2) . ?
N3 C12 1.413(2) . ?
C11 C10 1.416(2) . ?
C11 B1 1.540(3) . ?
C11 C6 1.402(3) . ?
N2 C18 1.329(3) . ?
N2 C22 1.338(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(3) . ?
C13 C10 1.472(3) . ?
C13 C12 1.419(3) . ?
C13 C14 1.407(2) . ?
C10 C9 1.401(3) . ?
C29 C23 1.398(3) . ?
C29 C28 1.392(3) . ?
C29 C30 1.501(3) . ?
C32 B1 1.579(3) . ?
C32 C33 1.398(3) . ?
C32 C37 1.398(3) . ?
N1 C5 1.336(3) . ?
N1 C1 1.342(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.380(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.383(3) . ?
C23 C25 1.394(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.386(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(3) . ?
C26 C25 1.392(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.508(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.388(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.384(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.380(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.392(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(3) . ?
C19 H19 0.9300 . ?
C7 C3 1.490(3) . ?
C7 C8 1.403(3) . ?
C3 C4 1.390(3) . ?
C3 C2 1.393(3) . ?
C4 H4 0.9300 . ?
C22 H22 0.9300 . ?
C37 H37 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.382(3) . ?
C1 H1 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.380(3) . ?
C9 H9 0.9300 . ?
C14 H14 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
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
C21 C20 C16 121.76(17) . . ?
C19 C20 C16 121.81(17) . . ?
C19 C20 C21 116.42(17) . . ?
C17 C16 C20 119.95(17) . . ?
C17 C16 C15 118.54(17) . . ?
C15 C16 C20 121.51(16) . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C12 121.94(18) . . ?
C12 C17 H17 119.0 . . ?
B1 N3 C23 120.28(15) . . ?
C12 N3 B1 122.03(16) . . ?
C12 N3 C23 117.67(14) . . ?
C10 C11 B1 119.93(16) . . ?
C6 C11 C10 118.73(17) . . ?
C6 C11 B1 121.29(17) . . ?
C18 N2 C22 115.54(17) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.14(18) . . ?
C22 C21 H21 120.4 . . ?
C12 C13 C10 120.82(16) . . ?
C14 C13 C10 121.92(17) . . ?
C14 C13 C12 117.26(17) . . ?
C11 C10 C13 118.84(16) . . ?
C9 C10 C11 118.69(17) . . ?
C9 C10 C13 122.47(16) . . ?
C23 C29 C30 121.83(17) . . ?
C28 C29 C23 118.02(17) . . ?
C28 C29 C30 120.13(18) . . ?
C33 C32 B1 118.30(17) . . ?
C37 C32 B1 124.33(18) . . ?
C37 C32 C33 117.34(18) . . ?
C5 N1 C1 116.07(17) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.10(17) . . ?
C14 C15 H15 119.9 . . ?
N3 B1 C11 117.32(17) . . ?
N3 B1 C32 120.99(17) . . ?
C11 B1 C32 121.65(17) . . ?
C11 C6 H6 118.6 . . ?
C7 C6 C11 122.75(17) . . ?
C7 C6 H6 118.6 . . ?
N1 C5 H5 118.0 . . ?
N1 C5 C4 123.98(19) . . ?
C4 C5 H5 118.0 . . ?
C29 C23 N3 118.96(16) . . ?
C25 C23 N3 119.53(16) . . ?
C25 C23 C29 121.50(17) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 C29 122.07(18) . . ?
C27 C28 H28 119.0 . . ?
C27 C26 H26 119.1 . . ?
C27 C26 C25 121.78(19) . . ?
C25 C26 H26 119.1 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.7(2) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.7(2) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(2) . . ?
C37 C36 H36 119.8 . . ?
N2 C18 H18 117.8 . . ?
N2 C18 C19 124.30(19) . . ?
C19 C18 H18 117.8 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.76(19) . . ?
C18 C19 H19 120.1 . . ?
C17 C12 N3 119.67(16) . . ?
C17 C12 C13 119.48(16) . . ?
N3 C12 C13 120.86(16) . . ?
C6 C7 C3 121.19(17) . . ?
C6 C7 C8 117.36(17) . . ?
C8 C7 C3 121.44(17) . . ?
C4 C3 C7 122.23(18) . . ?
C4 C3 C2 116.41(18) . . ?
C2 C3 C7 121.36(17) . . ?
C5 C4 C3 119.86(19) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N2 C22 C21 124.8(2) . . ?
N2 C22 H22 117.6 . . ?
C21 C22 H22 117.6 . . ?
C28 C27 C31 120.41(19) . . ?
C28 C27 C26 118.31(18) . . ?
C26 C27 C31 121.3(2) . . ?
C23 C25 C24 121.61(17) . . ?
C26 C25 C23 118.30(18) . . ?
C26 C25 C24 120.08(18) . . ?
C32 C37 H37 119.5 . . ?
C36 C37 C32 121.1(2) . . ?
C36 C37 H37 119.5 . . ?
C3 C2 H2 120.1 . . ?
C1 C2 C3 119.83(19) . . ?
C1 C2 H2 120.1 . . ?
N1 C1 C2 123.8(2) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.53(18) . . ?
C9 C8 H8 119.2 . . ?
C10 C9 H9 119.5 . . ?
C8 C9 C10 120.91(17) . . ?
C8 C9 H9 119.5 . . ?
C13 C14 H14 118.7 . . ?
C15 C14 C13 122.63(18) . . ?
C15 C14 H14 118.7 . . ?

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
C20 C16 C17 C12 177.98(17) . . . . ?
C20 C16 C15 C14 -177.71(17) . . . . ?
C20 C21 C22 N2 0.1(3) . . . . ?
C16 C20 C21 C22 -179.70(18) . . . . ?
C16 C20 C19 C18 -179.94(17) . . . . ?
C16 C17 C12 N3 179.33(16) . . . . ?
C16 C17 C12 C13 -0.8(3) . . . . ?
C16 C15 C14 C13 0.3(3) . . . . ?
C17 C16 C15 C14 1.5(3) . . . . ?
N3 C23 C25 C26 -178.90(16) . . . . ?
N3 C23 C25 C24 0.6(3) . . . . ?
C11 C10 C9 C8 -1.2(3) . . . . ?
C11 C6 C7 C3 178.63(17) . . . . ?
C11 C6 C7 C8 -0.5(3) . . . . ?
N2 C18 C19 C20 -0.9(3) . . . . ?
C21 C20 C16 C17 34.2(3) . . . . ?
C21 C20 C16 C15 -146.68(19) . . . . ?
C21 C20 C19 C18 1.2(3) . . . . ?
C13 C10 C9 C8 179.73(18) . . . . ?
C10 C11 B1 N3 0.7(3) . . . . ?
C10 C11 B1 C32 -176.99(17) . . . . ?
C10 C11 C6 C7 -0.9(3) . . . . ?
C10 C13 C12 C17 -177.37(17) . . . . ?
C10 C13 C12 N3 2.5(3) . . . . ?
C10 C13 C14 C15 177.57(18) . . . . ?
C29 C23 C25 C26 0.5(3) . . . . ?
C29 C23 C25 C24 180.00(17) . . . . ?
C29 C28 C27 C31 177.94(18) . . . . ?
C29 C28 C27 C26 -0.9(3) . . . . ?
C32 C33 C34 C35 2.0(3) . . . . ?
N1 C5 C4 C3 0.2(3) . . . . ?
C15 C16 C17 C12 -1.2(3) . . . . ?
B1 N3 C23 C29 -95.0(2) . . . . ?
B1 N3 C23 C25 84.4(2) . . . . ?
B1 N3 C12 C17 -178.38(17) . . . . ?
B1 N3 C12 C13 1.8(3) . . . . ?
B1 C11 C10 C13 3.3(3) . . . . ?
B1 C11 C10 C9 -175.83(17) . . . . ?
B1 C11 C6 C7 176.62(18) . . . . ?
B1 C32 C33 C34 179.79(18) . . . . ?
B1 C32 C37 C36 178.46(18) . . . . ?
C6 C11 C10 C13 -179.19(16) . . . . ?
C6 C11 C10 C9 1.7(3) . . . . ?
C6 C11 B1 N3 -176.77(17) . . . . ?
C6 C11 B1 C32 5.6(3) . . . . ?
C6 C7 C3 C4 145.32(19) . . . . ?
C6 C7 C3 C2 -35.1(3) . . . . ?
C6 C7 C8 C9 1.1(3) . . . . ?
C5 N1 C1 C2 -0.8(3) . . . . ?
C23 N3 B1 C11 178.16(16) . . . . ?
C23 N3 B1 C32 -4.1(3) . . . . ?
C23 N3 C12 C17 0.2(2) . . . . ?
C23 N3 C12 C13 -179.65(16) . . . . ?
C23 C29 C28 C27 1.3(3) . . . . ?
C28 C29 C23 N3 178.35(15) . . . . ?
C28 C29 C23 C25 -1.1(3) . . . . ?
C30 C29 C23 N3 -3.5(3) . . . . ?
C30 C29 C23 C25 177.13(17) . . . . ?
C30 C29 C28 C27 -176.96(17) . . . . ?
C33 C32 B1 N3 -114.4(2) . . . . ?
C33 C32 B1 C11 63.2(2) . . . . ?
C33 C32 C37 C36 0.5(3) . . . . ?
C33 C34 C35 C36 -0.2(3) . . . . ?
C34 C35 C36 C37 -1.4(3) . . . . ?
C35 C36 C37 C32 1.2(3) . . . . ?
C18 N2 C22 C21 0.3(3) . . . . ?
C19 C20 C16 C17 -144.68(19) . . . . ?
C19 C20 C16 C15 34.5(3) . . . . ?
C19 C20 C21 C22 -0.8(3) . . . . ?
C12 N3 B1 C11 -3.3(3) . . . . ?
C12 N3 B1 C32 174.39(16) . . . . ?
C12 N3 C23 C29 86.4(2) . . . . ?
C12 N3 C23 C25 -94.17(19) . . . . ?
C12 C13 C10 C11 -5.0(3) . . . . ?
C12 C13 C10 C9 174.14(17) . . . . ?
C12 C13 C14 C15 -2.3(3) . . . . ?
C7 C3 C4 C5 178.70(18) . . . . ?
C7 C3 C2 C1 -178.79(18) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C3 C7 C8 C9 -178.07(18) . . . . ?
C3 C2 C1 N1 0.0(3) . . . . ?
C4 C3 C2 C1 0.8(3) . . . . ?
C22 N2 C18 C19 0.1(3) . . . . ?
C27 C26 C25 C23 -0.1(3) . . . . ?
C27 C26 C25 C24 -179.62(18) . . . . ?
C25 C26 C27 C31 -178.52(18) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C37 C32 B1 N3 67.7(3) . . . . ?
C37 C32 B1 C11 -114.7(2) . . . . ?
C37 C32 C33 C34 -2.2(3) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C1 N1 C5 C4 0.7(3) . . . . ?
C8 C7 C3 C4 -35.6(3) . . . . ?
C8 C7 C3 C2 144.04(19) . . . . ?
C14 C13 C10 C11 175.16(17) . . . . ?
C14 C13 C10 C9 -5.7(3) . . . . ?
C14 C13 C12 C17 2.5(3) . . . . ?
C14 C13 C12 N3 -177.64(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
