# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_bopxz_0m
_database_code_depnum_ccdc_archive 'CCDC 2173173'
loop_
_audit_author_name
_audit_author_address
'zhongyan huang'
;Shenzhen University
China
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-10-25
_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         'C38 H34 B N O3'
_chemical_formula_sum            'C38 H34 B N O3'
_chemical_formula_weight         563.47
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0026(7)
_cell_length_b                   12.3321(8)
_cell_length_c                   19.5261(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.636(2)
_cell_angle_gamma                90
_cell_volume                     2983.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4229
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.178
_cell_measurement_theta_min      2.743
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1574 before and 0.0571 after correction. The Ratio of minimum to maximum transmission is 0.7994. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0867
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22161
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         1.981
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_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                3536
_reflns_number_total             6049
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.207
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.004
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1878
_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:
 C35(H35), C21(H21), C18(H18), C14(H14), C2(H2), C9(H9), C5(H5), C33(H33),
 C32(H32), C12(H12), C11(H11), C10(H10), C4(H4), C3(H3), C24(H24), C23(H23)
2.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C28(H28A,H28B,H28C), C37(H37A,H37B,H37C), C39(H39A,H39B,
 H39C), C29(H29A,H29B,H29C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.29595(12) 0.58696(15) 0.33307(9) 0.0358(4) Uani 1 1 d . . . . .
O1 O 0.53892(12) 0.87114(14) 0.45008(9) 0.0331(4) Uani 1 1 d . . . . .
O4 O 0.01142(13) 1.10560(15) 0.25653(9) 0.0390(5) Uani 1 1 d . . . . .
N1 N 0.17598(15) 0.95456(17) 0.31684(11) 0.0325(5) Uani 1 1 d . . . . .
C8 C 0.08779(18) 0.9637(2) 0.34358(12) 0.0279(6) Uani 1 1 d . . . . .
C35 C 0.71415(18) 0.6316(2) 0.50835(12) 0.0299(6) Uani 1 1 d . . . . .
H35 H 0.712611 0.554605 0.506234 0.036 Uiso 1 1 calc R . . . .
C30 C 0.61823(18) 0.6891(2) 0.47199(12) 0.0281(6) Uani 1 1 d . . . . .
C21 C 0.55006(19) 0.4330(2) 0.40242(13) 0.0322(6) Uani 1 1 d . . . . .
H21 H 0.621999 0.440413 0.433084 0.039 Uiso 1 1 calc R . . . .
C18 C 0.35926(18) 0.9091(2) 0.38771(12) 0.0306(6) Uani 1 1 d . . . . .
H18 H 0.372944 0.983375 0.399979 0.037 Uiso 1 1 calc R . . . .
C17 C 0.43953(18) 0.8321(2) 0.41131(12) 0.0285(6) Uani 1 1 d . . . . .
C1 C 0.18773(18) 1.0296(2) 0.26514(12) 0.0297(6) Uani 1 1 d . . . . .
C16 C 0.42263(17) 0.7217(2) 0.39670(12) 0.0267(5) Uani 1 1 d . . . . .
C7 C 0.00614(18) 1.0378(2) 0.31205(12) 0.0306(6) Uani 1 1 d . . . . .
C25 C 0.37572(19) 0.5073(2) 0.34871(13) 0.0304(6) Uani 1 1 d . . . . .
C31 C 0.62426(18) 0.8015(2) 0.47885(12) 0.0283(6) Uani 1 1 d . . . . .
C6 C 0.10651(19) 1.1052(2) 0.23792(12) 0.0319(6) Uani 1 1 d . . . . .
C13 C 0.25796(18) 0.8749(2) 0.34552(13) 0.0309(6) Uani 1 1 d . . . . .
C15 C 0.31917(19) 0.6925(2) 0.35367(12) 0.0292(6) Uani 1 1 d . . . . .
C20 C 0.48073(18) 0.5237(2) 0.39426(12) 0.0289(6) Uani 1 1 d . . . . .
C34 C 0.80933(18) 0.6815(2) 0.54654(12) 0.0301(6) Uani 1 1 d . . . . .
C14 C 0.23571(19) 0.7664(2) 0.32849(13) 0.0311(6) Uani 1 1 d . . . . .
H14 H 0.165806 0.743547 0.300574 0.037 Uiso 1 1 calc R . . . .
C22 C 0.52018(19) 0.3344(2) 0.36880(13) 0.0319(6) Uani 1 1 d . . . . .
C2 C 0.2748(2) 1.0297(2) 0.23807(13) 0.0354(6) Uani 1 1 d . . . . .
H2 H 0.330387 0.977391 0.254760 0.043 Uiso 1 1 calc R . . . .
C9 C 0.07789(19) 0.9033(2) 0.40122(13) 0.0333(6) Uani 1 1 d . . . . .
H9 H 0.133208 0.853785 0.424885 0.040 Uiso 1 1 calc R . . . .
C36 C 0.9121(2) 0.6188(2) 0.58471(13) 0.0344(6) Uani 1 1 d . . . . .
C5 C 0.1145(2) 1.1822(2) 0.18834(13) 0.0382(7) Uani 1 1 d . . . . .
H5 H 0.059538 1.235285 0.172096 0.046 Uiso 1 1 calc R . . . .
C26 C 0.5985(2) 0.2395(2) 0.37502(13) 0.0362(6) Uani 1 1 d . . . . .
C33 C 0.80991(19) 0.7956(2) 0.54863(13) 0.0339(6) Uani 1 1 d . . . . .
H33 H 0.874823 0.832236 0.573374 0.041 Uiso 1 1 calc R . . . .
C32 C 0.71949(18) 0.8554(2) 0.51597(13) 0.0335(6) Uani 1 1 d . . . . .
H32 H 0.721457 0.932349 0.518504 0.040 Uiso 1 1 calc R . . . .
C12 C -0.0833(2) 1.0487(2) 0.33518(14) 0.0393(7) Uani 1 1 d . . . . .
H12 H -0.138043 1.099494 0.312624 0.047 Uiso 1 1 calc R . . . .
C11 C -0.0935(2) 0.9853(2) 0.39156(14) 0.0420(7) Uani 1 1 d . . . . .
H11 H -0.155955 0.990898 0.406967 0.050 Uiso 1 1 calc R . . . .
C10 C -0.0127(2) 0.9148(2) 0.42457(14) 0.0398(7) Uani 1 1 d . . . . .
H10 H -0.018318 0.872979 0.464116 0.048 Uiso 1 1 calc R . . . .
C4 C 0.2023(2) 1.1823(2) 0.16231(14) 0.0415(7) Uani 1 1 d . . . . .
H4 H 0.207829 1.234712 0.127921 0.050 Uiso 1 1 calc R . . . .
C3 C 0.2819(2) 1.1051(2) 0.18706(14) 0.0415(7) Uani 1 1 d . . . . .
H3 H 0.341986 1.103581 0.168961 0.050 Uiso 1 1 calc R . . . .
C24 C 0.3419(2) 0.4099(2) 0.31413(15) 0.0417(7) Uani 1 1 d . . . . .
H24 H 0.269919 0.401815 0.283689 0.050 Uiso 1 1 calc R . . . .
C38 C 0.9459(2) 0.6418(3) 0.66540(13) 0.0470(8) Uani 1 1 d . . . . .
H38A H 0.952010 0.720275 0.673491 0.070 Uiso 1 1 calc GR . . . .
H38B H 1.015759 0.607474 0.688622 0.070 Uiso 1 1 calc GR . . . .
H38C H 0.891559 0.612374 0.685820 0.070 Uiso 1 1 calc GR . . . .
C23 C 0.4133(2) 0.3251(2) 0.32416(14) 0.0406(7) Uani 1 1 d . . . . .
H23 H 0.389715 0.258398 0.300260 0.049 Uiso 1 1 calc R . . . .
C28 C 0.5486(2) 0.1342(2) 0.39226(16) 0.0491(8) Uani 1 1 d . . . . .
H28A H 0.531312 0.142823 0.437463 0.074 Uiso 1 1 calc GR . . . .
H28B H 0.600013 0.074524 0.396957 0.074 Uiso 1 1 calc GR . . . .
H28C H 0.482406 0.117971 0.353383 0.074 Uiso 1 1 calc GR . . . .
C37 C 0.8965(2) 0.4970(2) 0.57306(16) 0.0547(8) Uani 1 1 d . . . . .
H37A H 0.841654 0.471581 0.594376 0.082 Uiso 1 1 calc GR . . . .
H37B H 0.964884 0.459720 0.595885 0.082 Uiso 1 1 calc GR . . . .
H37C H 0.872963 0.481402 0.521421 0.082 Uiso 1 1 calc GR . . . .
C39 C 1.0034(2) 0.6568(3) 0.55579(17) 0.0573(9) Uani 1 1 d . . . . .
H39A H 0.980897 0.648842 0.503403 0.086 Uiso 1 1 calc GR . . . .
H39B H 1.067961 0.612738 0.577044 0.086 Uiso 1 1 calc GR . . . .
H39C H 1.019794 0.733131 0.568469 0.086 Uiso 1 1 calc GR . . . .
C29 C 0.6214(3) 0.2244(3) 0.30349(17) 0.0645(10) Uani 1 1 d . . . . .
H29A H 0.553161 0.214341 0.265123 0.097 Uiso 1 1 calc GR . . . .
H29B H 0.667135 0.160403 0.306154 0.097 Uiso 1 1 calc GR . . . .
H29C H 0.658478 0.288664 0.293222 0.097 Uiso 1 1 calc GR . . . .
B1 B 0.5115(2) 0.6390(2) 0.42433(14) 0.0285(7) Uani 1 1 d . . . . .
C27 C 0.7047(2) 0.2569(3) 0.43467(19) 0.0610(9) Uani 1 1 d . . . . .
H27A H 0.742686 0.319287 0.422683 0.091 Uiso 1 1 calc GR . . . .
H27B H 0.749734 0.192008 0.439446 0.091 Uiso 1 1 calc GR . . . .
H27C H 0.689647 0.270762 0.480137 0.091 Uiso 1 1 calc GR . . . .


_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
O2 C25 1.393(3) . ?
O2 C15 1.369(3) . ?
O1 C17 1.372(3) . ?
O1 C31 1.381(3) . ?
O4 C7 1.387(3) . ?
O4 C6 1.390(3) . ?
N1 C8 1.401(3) . ?
N1 C1 1.411(3) . ?
N1 C13 1.433(3) . ?
C8 C7 1.395(3) . ?
C8 C9 1.388(3) . ?
C35 C30 1.423(3) . ?
C35 C34 1.381(3) . ?
C30 C31 1.393(4) . ?
C30 B1 1.547(3) . ?
C21 C20 1.415(3) . ?
C21 C22 1.380(3) . ?
C18 C17 1.382(3) . ?
C18 C13 1.391(3) . ?
C17 C16 1.395(3) . ?
C1 C6 1.388(3) . ?
C1 C2 1.387(3) . ?
C16 C15 1.400(3) . ?
C16 B1 1.512(4) . ?
C7 C12 1.376(3) . ?
C25 C20 1.400(3) . ?
C25 C24 1.383(4) . ?
C31 C32 1.399(3) . ?
C6 C5 1.382(3) . ?
C13 C14 1.387(4) . ?
C15 C14 1.388(3) . ?
C20 B1 1.544(4) . ?
C34 C36 1.528(3) . ?
C34 C33 1.408(4) . ?
C22 C26 1.533(3) . ?
C22 C23 1.404(3) . ?
C2 C3 1.385(4) . ?
C9 C10 1.393(3) . ?
C36 C38 1.529(4) . ?
C36 C37 1.523(4) . ?
C36 C39 1.534(4) . ?
C5 C4 1.383(3) . ?
C26 C28 1.534(4) . ?
C26 C29 1.525(4) . ?
C26 C27 1.528(4) . ?
C33 C32 1.370(3) . ?
C12 C11 1.389(4) . ?
C11 C10 1.366(4) . ?
C4 C3 1.382(4) . ?
C24 C23 1.372(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 O2 C25 121.49(18) . . ?
C17 O1 C31 120.8(2) . . ?
C7 O4 C6 117.44(18) . . ?
C8 N1 C1 119.5(2) . . ?
C8 N1 C13 120.36(19) . . ?
C1 N1 C13 120.02(18) . . ?
C7 C8 N1 119.2(2) . . ?
C9 C8 N1 123.1(2) . . ?
C9 C8 C7 117.7(2) . . ?
C34 C35 C30 123.6(2) . . ?
C35 C30 B1 126.3(2) . . ?
C31 C30 C35 115.6(2) . . ?
C31 C30 B1 118.0(2) . . ?
C22 C21 C20 124.4(2) . . ?
C17 C18 C13 118.2(2) . . ?
O1 C17 C18 115.6(2) . . ?
O1 C17 C16 121.3(2) . . ?
C18 C17 C16 123.1(2) . . ?
C6 C1 N1 118.7(2) . . ?
C2 C1 N1 123.4(2) . . ?
C2 C1 C6 117.9(2) . . ?
C17 C16 C15 115.9(2) . . ?
C17 C16 B1 122.0(2) . . ?
C15 C16 B1 122.1(2) . . ?
O4 C7 C8 121.9(2) . . ?
C12 C7 O4 116.4(2) . . ?
C12 C7 C8 121.7(2) . . ?
O2 C25 C20 123.8(2) . . ?
C24 C25 O2 113.6(2) . . ?
C24 C25 C20 122.7(2) . . ?
O1 C31 C30 124.4(2) . . ?
O1 C31 C32 113.0(2) . . ?
C30 C31 C32 122.6(2) . . ?
C1 C6 O4 122.4(2) . . ?
C5 C6 O4 116.3(2) . . ?
C5 C6 C1 121.3(2) . . ?
C18 C13 N1 118.8(2) . . ?
C14 C13 N1 119.4(2) . . ?
C14 C13 C18 121.7(2) . . ?
O2 C15 C16 120.5(2) . . ?
O2 C15 C14 116.2(2) . . ?
C14 C15 C16 123.3(2) . . ?
C21 C20 B1 127.1(2) . . ?
C25 C20 C21 115.1(2) . . ?
C25 C20 B1 117.6(2) . . ?
C35 C34 C36 123.1(2) . . ?
C35 C34 C33 117.2(2) . . ?
C33 C34 C36 119.7(2) . . ?
C13 C14 C15 117.7(2) . . ?
C21 C22 C26 123.4(2) . . ?
C21 C22 C23 116.8(2) . . ?
C23 C22 C26 119.7(2) . . ?
C3 C2 C1 121.0(2) . . ?
C8 C9 C10 120.4(2) . . ?
C34 C36 C38 110.2(2) . . ?
C34 C36 C39 109.0(2) . . ?
C38 C36 C39 108.1(2) . . ?
C37 C36 C34 111.6(2) . . ?
C37 C36 C38 108.7(2) . . ?
C37 C36 C39 109.2(2) . . ?
C6 C5 C4 120.2(3) . . ?
C22 C26 C28 110.4(2) . . ?
C29 C26 C22 109.3(2) . . ?
C29 C26 C28 108.1(2) . . ?
C29 C26 C27 109.5(2) . . ?
C27 C26 C22 112.2(2) . . ?
C27 C26 C28 107.3(2) . . ?
C32 C33 C34 121.9(2) . . ?
C33 C32 C31 119.0(3) . . ?
C7 C12 C11 119.9(2) . . ?
C10 C11 C12 119.2(2) . . ?
C11 C10 C9 121.1(2) . . ?
C3 C4 C5 119.0(3) . . ?
C4 C3 C2 120.5(2) . . ?
C23 C24 C25 119.4(2) . . ?
C24 C23 C22 121.7(3) . . ?
C16 B1 C30 113.3(2) . . ?
C16 B1 C20 113.8(2) . . ?
C20 B1 C30 132.7(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_bopxzdpa_0m
_database_code_depnum_ccdc_archive 'CCDC 2173174'
loop_
_audit_author_name
_audit_author_address
'zhongyan huang'
;Shenzhen University
China
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-10-25
_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         'C78 H84 B N3 O3'
_chemical_formula_sum            'C78 H84 B N3 O3'
_chemical_formula_weight         1122.29
_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                   9.2795(7)
_cell_length_b                   16.9611(11)
_cell_length_c                   21.8944(15)
_cell_angle_alpha                110.360(2)
_cell_angle_beta                 93.079(3)
_cell_angle_gamma                91.507(2)
_cell_volume                     3222.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5539
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.691
_cell_measurement_theta_min      2.474
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1294 before and 0.0541 after correction. The Ratio of minimum to maximum transmission is 0.9355. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34698
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         1.989
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_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                7494
_reflns_number_total             12898
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.409
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         12898
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+1.0926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1595
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: C41(0.75) H41A(0.75) H41B(0.75) H41C(0.75) C45(0.75) H45A(0.75)
 H45B(0.75) H45C(0.75) C43(0.75) H43A(0.75) H43B(0.75) H43C(0.75) C42(0.25)
 H42A(0.25) H42B(0.25) H42C(0.25) C44(0.25) H44A(0.25) H44B(0.25) H44C(0.25)
 C40(0.25) H40A(0.25) H40B(0.25) H40C(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C22(H22), C61(H61), C38(H38), C51(H51), C25(H25), C32(H32),
 C37(H37), C50(H50), C31(H31), C74(H74), C57(H57), C13(H13), C48(H48), C34(H34),
  C47(H47), C26(H26), C9(H9), C67(H67), C35(H35), C12(H12), C16(H16), C64(H64),
 C15(H15), C66(H66), C77(H77), C10(H10), C76(H76), C7(H7), C6(H6)
4.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C54(H54A,H54B,H54C), C53(H53A,H53B,H53C), C55(H55A,H55B,
 H55C), C19(H19A,H19B,H19C), C81(H81A,H81B,H81C), C71(H71A,H71B,H71C), C80(H80A,
 H80B,H80C), C69(H69A,H69B,H69C), C79(H79A,H79B,H79C), C4(H4A,H4B,H4C),
 C18(H18A,H18B,H18C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C70(H70A,H70B,H70C),
 C41(H41A,H41B,H41C), C45(H45A,H45B,H45C), C43(H43A,H43B,H43C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.75497(18) 0.44808(10) 0.13636(7) 0.0316(4) Uani 1 1 d . . . . .
O3 O 0.66833(18) 0.82705(10) 0.31863(8) 0.0363(4) Uani 1 1 d . . . . .
O1 O 0.68897(19) 0.38016(10) 0.32921(7) 0.0354(4) Uani 1 1 d . . . . .
N2 N 0.6582(2) 0.66535(11) 0.33493(9) 0.0268(4) Uani 1 1 d . . . . .
N3 N 0.2022(2) 0.59739(12) 0.20610(9) 0.0298(5) Uani 1 1 d . . . . .
N1 N 1.1450(2) 0.72949(13) 0.43771(10) 0.0361(5) Uani 1 1 d . . . . .
C30 C 0.3162(2) 0.65731(14) 0.23644(11) 0.0264(5) Uani 1 1 d . . . . .
C73 C 0.7459(2) 0.29647(14) 0.11693(11) 0.0279(5) Uani 1 1 d . . . . .
C60 C 0.7321(2) 0.46930(14) 0.20153(11) 0.0259(5) Uani 1 1 d . . . . .
C23 C 0.7818(2) 0.72241(14) 0.35670(10) 0.0260(5) Uani 1 1 d . . . . .
C46 C 0.0806(2) 0.61932(14) 0.17347(11) 0.0269(5) Uani 1 1 d . . . . .
C29 C 0.4231(2) 0.63856(14) 0.27559(10) 0.0268(5) Uani 1 1 d . . . . .
H29 H 0.413066 0.587970 0.284739 0.032 Uiso 1 1 calc R . . . .
C22 C 0.9010(3) 0.70131(15) 0.38767(11) 0.0296(5) Uani 1 1 d . . . . .
H22 H 0.897973 0.649547 0.395377 0.036 Uiso 1 1 calc R . . . .
C61 C 0.7187(2) 0.55307(15) 0.23573(11) 0.0279(5) Uani 1 1 d . . . . .
H61 H 0.729522 0.593686 0.215225 0.034 Uiso 1 1 calc R . . . .
C38 C 0.3540(3) 0.38393(15) 0.15550(11) 0.0311(6) Uani 1 1 d . . . . .
H38 H 0.441749 0.358391 0.140970 0.037 Uiso 1 1 calc R . . . .
C59 C 0.7245(2) 0.40745(14) 0.23021(11) 0.0266(5) Uani 1 1 d . . . . .
C72 C 0.7578(3) 0.36522(15) 0.09576(11) 0.0296(5) Uani 1 1 d . . . . .
C14 C 1.5072(3) 0.88781(15) 0.54039(11) 0.0309(6) Uani 1 1 d . . . . .
C51 C -0.0071(3) 0.68363(15) 0.20564(11) 0.0308(6) Uani 1 1 d . . . . .
H51 H 0.015991 0.716754 0.250181 0.037 Uiso 1 1 calc R . . . .
C24 C 0.7834(3) 0.79965(15) 0.34798(11) 0.0288(5) Uani 1 1 d . . . . .
C25 C 0.9055(3) 0.85278(15) 0.36809(11) 0.0328(6) Uani 1 1 d . . . . .
H25 H 0.906478 0.905518 0.361899 0.039 Uiso 1 1 calc R . . . .
C27 C 0.5524(3) 0.76910(14) 0.29280(11) 0.0289(5) Uani 1 1 d . . . . .
C32 C 0.3268(3) 0.73524(15) 0.22803(11) 0.0305(6) Uani 1 1 d . . . . .
H32 H 0.253942 0.750137 0.202400 0.037 Uiso 1 1 calc R . . . .
C49 C -0.1688(3) 0.65207(15) 0.10777(11) 0.0289(5) Uani 1 1 d . . . . .
C37 C 0.3450(3) 0.46961(15) 0.16972(11) 0.0311(6) Uani 1 1 d . . . . .
H37 H 0.425483 0.501537 0.164016 0.037 Uiso 1 1 calc R . . . .
C50 C -0.1284(3) 0.69962(15) 0.17294(11) 0.0312(6) Uani 1 1 d . . . . .
H50 H -0.186219 0.744557 0.195631 0.037 Uiso 1 1 calc R . . . .
C58 C 0.6993(3) 0.43579(15) 0.29672(11) 0.0283(5) Uani 1 1 d . . . . .
C31 C 0.4434(3) 0.79065(15) 0.25704(11) 0.0303(6) Uani 1 1 d . . . . .
H31 H 0.448377 0.844209 0.252282 0.036 Uiso 1 1 calc R . . . .
C28 C 0.5441(3) 0.69206(15) 0.30158(10) 0.0266(5) Uani 1 1 d . . . . .
C56 C 0.6889(2) 0.57749(14) 0.30122(11) 0.0269(5) Uani 1 1 d . . . . .
C74 C 0.7422(3) 0.21657(15) 0.06695(11) 0.0336(6) Uani 1 1 d . . . . .
H74 H 0.730898 0.168301 0.079123 0.040 Uiso 1 1 calc R . . . .
C57 C 0.6791(3) 0.51965(15) 0.33274(11) 0.0300(5) Uani 1 1 d . . . . .
H57 H 0.659100 0.536765 0.377481 0.036 Uiso 1 1 calc R . . . .
C13 C 1.5223(3) 0.80966(16) 0.49252(12) 0.0366(6) Uani 1 1 d . . . . .
H13 H 1.616456 0.790302 0.482920 0.044 Uiso 1 1 calc R . . . .
C21 C 1.0255(3) 0.75421(15) 0.40782(11) 0.0304(6) Uani 1 1 d . . . . .
C48 C -0.0771(3) 0.58941(16) 0.07629(12) 0.0346(6) Uani 1 1 d . . . . .
H48 H -0.099165 0.556566 0.031606 0.041 Uiso 1 1 calc R . . . .
C8 C 1.1589(3) 0.64288(16) 0.43035(12) 0.0331(6) Uani 1 1 d . . . . .
C34 C 0.1143(3) 0.37511(16) 0.18487(12) 0.0348(6) Uani 1 1 d . . . . .
H34 H 0.033273 0.343357 0.190342 0.042 Uiso 1 1 calc R . . . .
C47 C 0.0453(3) 0.57347(16) 0.10810(11) 0.0346(6) Uani 1 1 d . . . . .
H47 H 0.106035 0.530496 0.084864 0.042 Uiso 1 1 calc R . . . .
C26 C 1.0265(3) 0.83073(16) 0.39707(12) 0.0352(6) Uani 1 1 d . . . . .
H26 H 1.110254 0.867606 0.409657 0.042 Uiso 1 1 calc R . . . .
C63 C 0.7391(3) 0.25864(15) 0.23262(11) 0.0295(5) Uani 1 1 d . . . . .
C33 C 0.2197(3) 0.50947(15) 0.19222(11) 0.0281(5) Uani 1 1 d . . . . .
C36 C 0.2381(3) 0.33371(15) 0.16184(11) 0.0301(6) Uani 1 1 d . . . . .
C9 C 1.1622(3) 0.58077(17) 0.36958(12) 0.0385(6) Uani 1 1 d . . . . .
H9 H 1.150447 0.594812 0.331273 0.046 Uiso 1 1 calc R . . . .
C67 C 0.6982(3) 0.24844(16) 0.33875(12) 0.0381(6) Uani 1 1 d . . . . .
H67 H 0.672210 0.274172 0.382412 0.046 Uiso 1 1 calc R . . . .
C35 C 0.1046(3) 0.46110(15) 0.20015(12) 0.0330(6) Uani 1 1 d . . . . .
H35 H 0.018238 0.487147 0.216242 0.040 Uiso 1 1 calc R . . . .
C12 C 1.4037(3) 0.75935(16) 0.45851(12) 0.0369(6) Uani 1 1 d . . . . .
H12 H 1.417880 0.706378 0.426007 0.044 Uiso 1 1 calc R . . . .
C16 C 1.2469(3) 0.86316(16) 0.51820(12) 0.0362(6) Uani 1 1 d . . . . .
H16 H 1.152561 0.882283 0.527642 0.043 Uiso 1 1 calc R . . . .
C75 C 0.7539(3) 0.20377(16) 0.00128(11) 0.0351(6) Uani 1 1 d . . . . .
C62 C 0.7103(3) 0.29539(15) 0.29840(12) 0.0314(6) Uani 1 1 d . . . . .
C64 C 0.7653(3) 0.17182(15) 0.21111(12) 0.0323(6) Uani 1 1 d . . . . .
H64 H 0.787110 0.145094 0.166935 0.039 Uiso 1 1 calc R . . . .
C15 C 1.3666(3) 0.91355(16) 0.55160(12) 0.0346(6) Uani 1 1 d . . . . .
H15 H 1.352259 0.967272 0.583086 0.042 Uiso 1 1 calc R . . . .
C11 C 1.2643(3) 0.78517(15) 0.47120(11) 0.0322(6) Uani 1 1 d . . . . .
C65 C 0.7612(3) 0.12370(16) 0.25028(12) 0.0361(6) Uani 1 1 d . . . . .
C66 C 0.7244(3) 0.16434(16) 0.31473(13) 0.0413(7) Uani 1 1 d . . . . .
H66 H 0.717300 0.132483 0.342659 0.050 Uiso 1 1 calc R . . . .
C52 C -0.3121(3) 0.66377(16) 0.07480(11) 0.0357(6) Uani 1 1 d . . . . .
C77 C 0.7722(3) 0.35531(16) 0.03093(12) 0.0385(6) Uani 1 1 d . . . . .
H77 H 0.782927 0.403317 0.018386 0.046 Uiso 1 1 calc R . . . .
C17 C 1.6394(3) 0.93989(16) 0.58090(12) 0.0370(6) Uani 1 1 d . . . . .
C10 C 1.1823(3) 0.49869(17) 0.36442(13) 0.0410(7) Uani 1 1 d . . . . .
H10 H 1.184739 0.456900 0.322268 0.049 Uiso 1 1 calc R . . . .
C76 C 0.7709(3) 0.27554(16) -0.01540(12) 0.0407(7) Uani 1 1 d . . . . .
H76 H 0.781946 0.269334 -0.059697 0.049 Uiso 1 1 calc R . . . .
C20 C 1.6116(3) 1.03331(17) 0.60803(14) 0.0493(7) Uani 1 1 d . . . . .
H20A H 1.588696 1.053372 0.571883 0.074 Uiso 1 1 calc GR . . . .
H20B H 1.698024 1.064421 0.633679 0.074 Uiso 1 1 calc GR . . . .
H20C H 1.530143 1.042324 0.636007 0.074 Uiso 1 1 calc GR . . . .
C5 C 1.1993(3) 0.47503(17) 0.41914(12) 0.0389(6) Uani 1 1 d . . . . .
C7 C 1.1740(3) 0.62065(17) 0.48519(13) 0.0427(7) Uani 1 1 d . . . . .
H7 H 1.169933 0.662459 0.527236 0.051 Uiso 1 1 calc R . . . .
C6 C 1.1948(3) 0.53844(18) 0.47953(13) 0.0458(7) Uani 1 1 d . . . . .
H6 H 1.206462 0.524732 0.517990 0.055 Uiso 1 1 calc R . . . .
C39 C 0.2472(3) 0.23796(16) 0.14195(13) 0.0365(6) Uani 1 1 d . . . . .
C54 C -0.3188(3) 0.6202(2) 0.00097(12) 0.0498(8) Uani 1 1 d . . . . .
H54A H -0.236513 0.640436 -0.016676 0.075 Uiso 1 1 calc GR . . . .
H54B H -0.409060 0.633008 -0.018273 0.075 Uiso 1 1 calc GR . . . .
H54C H -0.315326 0.559246 -0.009660 0.075 Uiso 1 1 calc GR . . . .
C78 C 0.7475(3) 0.11424(17) -0.04889(13) 0.0455(7) Uani 1 1 d . . . . .
B1 B 0.7378(3) 0.31544(17) 0.19108(13) 0.0271(6) Uani 1 1 d . . . . .
C53 C -0.4346(3) 0.6229(2) 0.10050(14) 0.0505(8) Uani 1 1 d . . . . .
H53A H -0.418136 0.562984 0.090344 0.076 Uiso 1 1 calc GR . . . .
H53B H -0.527552 0.629067 0.079564 0.076 Uiso 1 1 calc GR . . . .
H53C H -0.435861 0.650765 0.147891 0.076 Uiso 1 1 calc GR . . . .
C68 C 0.7964(3) 0.03079(17) 0.22696(14) 0.0462(7) Uani 1 1 d . . . . .
C55 C -0.3405(4) 0.75629(18) 0.09072(16) 0.0603(9) Uani 1 1 d . . . . .
H55A H -0.345463 0.783464 0.138003 0.090 Uiso 1 1 calc GR . . . .
H55B H -0.432274 0.761608 0.068517 0.090 Uiso 1 1 calc GR . . . .
H55C H -0.261988 0.783530 0.075931 0.090 Uiso 1 1 calc GR . . . .
C1 C 1.2230(4) 0.38316(19) 0.41042(14) 0.0511(8) Uani 1 1 d . . . . .
C19 C 1.7709(3) 0.9294(2) 0.54012(17) 0.0664(10) Uani 1 1 d . . . . .
H19A H 1.798790 0.870785 0.526330 0.100 Uiso 1 1 calc GR . . . .
H19B H 1.851427 0.966420 0.566367 0.100 Uiso 1 1 calc GR . . . .
H19C H 1.746870 0.944379 0.501509 0.100 Uiso 1 1 calc GR . . . .
C81 C 0.8707(4) 0.0655(2) -0.03221(16) 0.0667(10) Uani 1 1 d . . . . .
H81A H 0.963295 0.094976 -0.031595 0.100 Uiso 1 1 calc GR . . . .
H81B H 0.868824 0.008797 -0.065165 0.100 Uiso 1 1 calc GR . . . .
H81C H 0.858861 0.061428 0.010827 0.100 Uiso 1 1 calc GR . . . .
C71 C 0.8227(4) -0.00382(18) 0.15453(15) 0.0620(9) Uani 1 1 d . . . . .
H71A H 0.735810 0.001352 0.128988 0.093 Uiso 1 1 calc GR . . . .
H71B H 0.845470 -0.063234 0.141990 0.093 Uiso 1 1 calc GR . . . .
H71C H 0.903900 0.028174 0.146013 0.093 Uiso 1 1 calc GR . . . .
C80 C 0.6030(4) 0.0692(2) -0.04714(16) 0.0661(10) Uani 1 1 d . . . . .
H80A H 0.595971 0.064392 -0.004068 0.099 Uiso 1 1 calc GR . . . .
H80B H 0.597374 0.012874 -0.080692 0.099 Uiso 1 1 calc GR . . . .
H80C H 0.523291 0.101647 -0.055551 0.099 Uiso 1 1 calc GR . . . .
C69 C 0.6725(4) -0.02182(19) 0.23908(17) 0.0778(12) Uani 1 1 d . . . . .
H69A H 0.657321 -0.002361 0.285854 0.117 Uiso 1 1 calc GR . . . .
H69B H 0.696632 -0.081145 0.224280 0.117 Uiso 1 1 calc GR . . . .
H69C H 0.584108 -0.015712 0.214882 0.117 Uiso 1 1 calc GR . . . .
C79 C 0.7606(5) 0.1136(2) -0.11871(14) 0.0756(11) Uani 1 1 d . . . . .
H79A H 0.681765 0.144400 -0.130063 0.113 Uiso 1 1 calc GR . . . .
H79B H 0.754950 0.055370 -0.149274 0.113 Uiso 1 1 calc GR . . . .
H79C H 0.853510 0.140737 -0.121335 0.113 Uiso 1 1 calc GR . . . .
C4 C 1.2277(5) 0.3670(2) 0.47391(17) 0.0796(12) Uani 1 1 d . . . . .
H4A H 1.315918 0.394005 0.500388 0.119 Uiso 1 1 calc GR . . . .
H4B H 1.227214 0.306182 0.464949 0.119 Uiso 1 1 calc GR . . . .
H4C H 1.143102 0.390187 0.497692 0.119 Uiso 1 1 calc GR . . . .
C18 C 1.6719(4) 0.9093(2) 0.63802(17) 0.0773(12) Uani 1 1 d . . . . .
H18A H 1.586971 0.915407 0.663724 0.116 Uiso 1 1 calc GR . . . .
H18B H 1.753976 0.942894 0.665763 0.116 Uiso 1 1 calc GR . . . .
H18C H 1.695685 0.849909 0.621114 0.116 Uiso 1 1 calc GR . . . .
C2 C 1.0932(4) 0.3280(2) 0.36714(18) 0.0762(11) Uani 1 1 d . . . . .
H2A H 1.003685 0.344593 0.389034 0.114 Uiso 1 1 calc GR . . . .
H2B H 1.107913 0.268558 0.360275 0.114 Uiso 1 1 calc GR . . . .
H2C H 1.086340 0.336004 0.324890 0.114 Uiso 1 1 calc GR . . . .
C3 C 1.3590(4) 0.3563(2) 0.3759(2) 0.0857(13) Uani 1 1 d . . . . .
H3A H 1.352352 0.365779 0.334127 0.129 Uiso 1 1 calc GR . . . .
H3B H 1.371026 0.296421 0.367863 0.129 Uiso 1 1 calc GR . . . .
H3C H 1.442194 0.389377 0.403078 0.129 Uiso 1 1 calc GR . . . .
C70 C 0.9346(4) 0.0215(2) 0.2657(2) 0.0875(13) Uani 1 1 d . . . . .
H70A H 1.013630 0.056800 0.259331 0.131 Uiso 1 1 calc GR . . . .
H70B H 0.960805 -0.037465 0.250123 0.131 Uiso 1 1 calc GR . . . .
H70C H 0.917408 0.039337 0.312208 0.131 Uiso 1 1 calc GR . . . .
C41 C 0.1128(4) 0.1965(2) 0.1572(2) 0.0523(11) Uani 0.75 1 d . . P A 1
H41A H 0.098383 0.221180 0.203948 0.078 Uiso 0.75 1 calc GR . P A 1
H41B H 0.125165 0.135911 0.145362 0.078 Uiso 0.75 1 calc GR . P A 1
H41C H 0.028381 0.205729 0.132077 0.078 Uiso 0.75 1 calc GR . P A 1
C45 C 0.3769(5) 0.2174(3) 0.1785(3) 0.0695(14) Uani 0.75 1 d . . P A 1
H45A H 0.464994 0.243437 0.169543 0.104 Uiso 0.75 1 calc GR . P A 1
H45B H 0.384979 0.156171 0.163829 0.104 Uiso 0.75 1 calc GR . P A 1
H45C H 0.364096 0.239191 0.225450 0.104 Uiso 0.75 1 calc GR . P A 1
C43 C 0.2651(7) 0.2004(3) 0.0688(2) 0.0758(16) Uani 0.75 1 d . . P A 1
H43A H 0.181248 0.212557 0.044927 0.114 Uiso 0.75 1 calc GR . P A 1
H43B H 0.272541 0.139277 0.055883 0.114 Uiso 0.75 1 calc GR . P A 1
H43C H 0.353014 0.225097 0.058445 0.114 Uiso 0.75 1 calc GR . P A 1
C42 C 0.1253(16) 0.1995(8) 0.0861(7) 0.070(4) Uani 0.25 1 d . U P A 2
H42A H 0.033069 0.196904 0.105257 0.105 Uiso 0.25 1 calc GR . P A 2
H42B H 0.149344 0.142585 0.058941 0.105 Uiso 0.25 1 calc GR . P A 2
H42C H 0.117317 0.234890 0.059063 0.105 Uiso 0.25 1 calc GR . P A 2
C44 C 0.3877(15) 0.2042(8) 0.1112(8) 0.063(4) Uani 0.25 1 d . U P A 2
H44A H 0.403748 0.224622 0.075310 0.095 Uiso 0.25 1 calc GR . P A 2
H44B H 0.380505 0.142505 0.094427 0.095 Uiso 0.25 1 calc GR . P A 2
H44C H 0.468625 0.223849 0.144306 0.095 Uiso 0.25 1 calc GR . P A 2
C40 C 0.219(2) 0.2073(10) 0.1965(8) 0.089(5) Uani 0.25 1 d . U P A 2
H40A H 0.293451 0.231116 0.232062 0.133 Uiso 0.25 1 calc GR . P A 2
H40B H 0.219652 0.145734 0.180763 0.133 Uiso 0.25 1 calc GR . P A 2
H40C H 0.123765 0.224982 0.212537 0.133 Uiso 0.25 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C60 1.375(3) . ?
O2 C72 1.379(3) . ?
O3 C24 1.389(3) . ?
O3 C27 1.391(3) . ?
O1 C58 1.369(3) . ?
O1 C62 1.384(3) . ?
N2 C23 1.429(3) . ?
N2 C28 1.425(3) . ?
N2 C56 1.458(3) . ?
N3 C30 1.411(3) . ?
N3 C46 1.430(3) . ?
N3 C33 1.430(3) . ?
N1 C21 1.404(3) . ?
N1 C8 1.431(3) . ?
N1 C11 1.425(3) . ?
C30 C29 1.391(3) . ?
C30 C32 1.398(3) . ?
C73 C72 1.401(3) . ?
C73 C74 1.413(3) . ?
C73 B1 1.548(3) . ?
C60 C61 1.369(3) . ?
C60 C59 1.399(3) . ?
C23 C22 1.386(3) . ?
C23 C24 1.388(3) . ?
C46 C51 1.386(3) . ?
C46 C47 1.386(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.388(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.396(3) . ?
C61 H61 0.9500 . ?
C61 C56 1.393(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.382(3) . ?
C38 C36 1.397(3) . ?
C59 C58 1.401(3) . ?
C59 B1 1.509(4) . ?
C72 C77 1.384(3) . ?
C14 C13 1.391(3) . ?
C14 C15 1.394(3) . ?
C14 C17 1.533(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.384(3) . ?
C24 C25 1.381(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(3) . ?
C27 C31 1.380(3) . ?
C27 C28 1.386(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.384(3) . ?
C49 C50 1.397(3) . ?
C49 C48 1.389(3) . ?
C49 C52 1.529(3) . ?
C37 H37 0.9500 . ?
C37 C33 1.387(3) . ?
C50 H50 0.9500 . ?
C58 C57 1.389(3) . ?
C31 H31 0.9500 . ?
C56 C57 1.386(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.388(3) . ?
C57 H57 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.383(4) . ?
C21 C26 1.397(3) . ?
C48 H48 0.9500 . ?
C48 C47 1.382(3) . ?
C8 C9 1.383(3) . ?
C8 C7 1.380(3) . ?
C34 H34 0.9500 . ?
C34 C36 1.388(3) . ?
C34 C35 1.385(3) . ?
C47 H47 0.9500 . ?
C26 H26 0.9500 . ?
C63 C62 1.400(3) . ?
C63 C64 1.413(3) . ?
C63 B1 1.538(3) . ?
C33 C35 1.384(3) . ?
C36 C39 1.534(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(3) . ?
C67 H67 0.9500 . ?
C67 C62 1.387(3) . ?
C67 C66 1.371(3) . ?
C35 H35 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.387(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.388(4) . ?
C16 C11 1.384(3) . ?
C75 C76 1.395(3) . ?
C75 C78 1.531(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.376(3) . ?
C15 H15 0.9500 . ?
C65 C66 1.404(4) . ?
C65 C68 1.528(3) . ?
C66 H66 0.9500 . ?
C52 C54 1.523(3) . ?
C52 C53 1.546(4) . ?
C52 C55 1.518(4) . ?
C77 H77 0.9500 . ?
C77 C76 1.379(3) . ?
C17 C20 1.521(4) . ?
C17 C19 1.529(4) . ?
C17 C18 1.531(4) . ?
C10 H10 0.9500 . ?
C10 C5 1.392(3) . ?
C76 H76 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C5 C6 1.388(4) . ?
C5 C1 1.526(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.376(4) . ?
C6 H6 0.9500 . ?
C39 C41 1.524(4) . ?
C39 C45 1.524(5) . ?
C39 C43 1.525(5) . ?
C39 C42 1.568(14) . ?
C39 C44 1.532(13) . ?
C39 C40 1.492(15) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C78 C81 1.529(4) . ?
C78 C80 1.535(4) . ?
C78 C79 1.536(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C68 C71 1.524(4) . ?
C68 C69 1.527(4) . ?
C68 C70 1.542(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C1 C4 1.506(4) . ?
C1 C2 1.558(5) . ?
C1 C3 1.505(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C60 O2 C72 121.52(17) . . ?
C24 O3 C27 115.89(18) . . ?
C58 O1 C62 121.22(18) . . ?
C23 N2 C56 115.45(18) . . ?
C28 N2 C23 115.23(19) . . ?
C28 N2 C56 111.92(18) . . ?
C30 N3 C46 120.47(19) . . ?
C30 N3 C33 121.23(19) . . ?
C46 N3 C33 116.41(19) . . ?
C21 N1 C8 120.3(2) . . ?
C21 N1 C11 123.6(2) . . ?
C11 N1 C8 115.9(2) . . ?
C29 C30 N3 119.4(2) . . ?
C29 C30 C32 118.3(2) . . ?
C32 C30 N3 122.3(2) . . ?
C72 C73 C74 115.1(2) . . ?
C72 C73 B1 117.5(2) . . ?
C74 C73 B1 127.3(2) . . ?
O2 C60 C59 120.7(2) . . ?
C61 C60 O2 116.31(19) . . ?
C61 C60 C59 123.0(2) . . ?
C22 C23 N2 120.0(2) . . ?
C22 C23 C24 119.3(2) . . ?
C24 C23 N2 120.7(2) . . ?
C51 C46 N3 122.1(2) . . ?
C51 C46 C47 118.4(2) . . ?
C47 C46 N3 119.5(2) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 C30 121.5(2) . . ?
C28 C29 H29 119.2 . . ?
C23 C22 H22 119.2 . . ?
C23 C22 C21 121.7(2) . . ?
C21 C22 H22 119.2 . . ?
C60 C61 H61 120.7 . . ?
C60 C61 C56 118.6(2) . . ?
C56 C61 H61 120.7 . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C36 122.1(2) . . ?
C36 C38 H38 119.0 . . ?
C60 C59 C58 116.1(2) . . ?
C60 C59 B1 121.8(2) . . ?
C58 C59 B1 122.1(2) . . ?
O2 C72 C73 124.0(2) . . ?
O2 C72 C77 113.7(2) . . ?
C77 C72 C73 122.2(2) . . ?
C13 C14 C15 116.6(2) . . ?
C13 C14 C17 120.9(2) . . ?
C15 C14 C17 122.4(2) . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.1(2) . . ?
C50 C51 H51 120.0 . . ?
C23 C24 O3 123.5(2) . . ?
C25 C24 O3 116.9(2) . . ?
C25 C24 C23 119.5(2) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.3(2) . . ?
C26 C25 H25 119.4 . . ?
C31 C27 O3 117.4(2) . . ?
C31 C27 C28 120.0(2) . . ?
C28 C27 O3 122.5(2) . . ?
C30 C32 H32 120.0 . . ?
C31 C32 C30 120.0(2) . . ?
C31 C32 H32 120.0 . . ?
C50 C49 C52 121.7(2) . . ?
C48 C49 C50 116.3(2) . . ?
C48 C49 C52 121.9(2) . . ?
C38 C37 H37 119.7 . . ?
C38 C37 C33 120.7(2) . . ?
C33 C37 H37 119.7 . . ?
C51 C50 C49 122.4(2) . . ?
C51 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?
O1 C58 C59 120.6(2) . . ?
O1 C58 C57 116.4(2) . . ?
C57 C58 C59 123.0(2) . . ?
C27 C31 C32 120.8(2) . . ?
C27 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C29 C28 N2 119.2(2) . . ?
C27 C28 N2 121.8(2) . . ?
C27 C28 C29 119.0(2) . . ?
C61 C56 N2 117.9(2) . . ?
C57 C56 N2 120.4(2) . . ?
C57 C56 C61 121.6(2) . . ?
C73 C74 H74 117.8 . . ?
C75 C74 C73 124.5(2) . . ?
C75 C74 H74 117.8 . . ?
C58 C57 H57 121.1 . . ?
C56 C57 C58 117.8(2) . . ?
C56 C57 H57 121.1 . . ?
C14 C13 H13 119.1 . . ?
C12 C13 C14 121.7(2) . . ?
C12 C13 H13 119.1 . . ?
C22 C21 N1 119.8(2) . . ?
C22 C21 C26 118.2(2) . . ?
C26 C21 N1 122.1(2) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 C49 121.9(2) . . ?
C47 C48 H48 119.1 . . ?
C9 C8 N1 121.7(2) . . ?
C7 C8 N1 119.5(2) . . ?
C7 C8 C9 118.8(2) . . ?
C36 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C35 C34 C36 122.3(2) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 120.9(2) . . ?
C48 C47 H47 119.5 . . ?
C25 C26 C21 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C62 C63 C64 115.8(2) . . ?
C62 C63 B1 117.6(2) . . ?
C64 C63 B1 126.6(2) . . ?
C37 C33 N3 123.4(2) . . ?
C35 C33 N3 118.5(2) . . ?
C35 C33 C37 118.1(2) . . ?
C38 C36 C39 121.2(2) . . ?
C34 C36 C38 116.2(2) . . ?
C34 C36 C39 122.6(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C62 C67 H67 120.5 . . ?
C66 C67 H67 120.5 . . ?
C66 C67 C62 119.1(2) . . ?
C34 C35 H35 119.7 . . ?
C33 C35 C34 120.6(2) . . ?
C33 C35 H35 119.7 . . ?
C13 C12 H12 119.5 . . ?
C13 C12 C11 120.9(2) . . ?
C11 C12 H12 119.5 . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C11 C16 C15 120.3(2) . . ?
C74 C75 C76 116.7(2) . . ?
C74 C75 C78 120.1(2) . . ?
C76 C75 C78 123.2(2) . . ?
O1 C62 C63 124.3(2) . . ?
O1 C62 C67 113.6(2) . . ?
C67 C62 C63 122.1(2) . . ?
C63 C64 H64 118.0 . . ?
C65 C64 C63 123.9(2) . . ?
C65 C64 H64 118.0 . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.1(2) . . ?
C16 C15 H15 119.0 . . ?
C12 C11 N1 119.2(2) . . ?
C16 C11 N1 122.5(2) . . ?
C16 C11 C12 118.3(2) . . ?
C64 C65 C66 116.7(2) . . ?
C64 C65 C68 123.2(2) . . ?
C66 C65 C68 120.1(2) . . ?
C67 C66 C65 122.2(2) . . ?
C67 C66 H66 118.9 . . ?
C65 C66 H66 118.9 . . ?
C49 C52 C53 108.1(2) . . ?
C54 C52 C49 112.4(2) . . ?
C54 C52 C53 107.1(2) . . ?
C55 C52 C49 111.5(2) . . ?
C55 C52 C54 109.1(2) . . ?
C55 C52 C53 108.5(2) . . ?
C72 C77 H77 120.1 . . ?
C76 C77 C72 119.8(2) . . ?
C76 C77 H77 120.1 . . ?
C20 C17 C14 111.8(2) . . ?
C20 C17 C19 107.5(2) . . ?
C20 C17 C18 108.7(2) . . ?
C19 C17 C14 111.4(2) . . ?
C19 C17 C18 109.7(3) . . ?
C18 C17 C14 107.6(2) . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C5 122.0(2) . . ?
C5 C10 H10 119.0 . . ?
C75 C76 H76 119.2 . . ?
C77 C76 C75 121.5(2) . . ?
C77 C76 H76 119.2 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C5 C1 119.6(2) . . ?
C6 C5 C10 116.7(2) . . ?
C6 C5 C1 123.6(2) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.6(2) . . ?
C6 C7 H7 119.7 . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.8(2) . . ?
C7 C6 H6 119.1 . . ?
C36 C39 C42 105.4(5) . . ?
C41 C39 C36 112.4(2) . . ?
C45 C39 C36 109.9(2) . . ?
C45 C39 C41 107.8(3) . . ?
C45 C39 C43 109.0(4) . . ?
C43 C39 C36 109.1(2) . . ?
C43 C39 C41 108.6(3) . . ?
C44 C39 C36 114.0(5) . . ?
C44 C39 C42 105.1(8) . . ?
C40 C39 C36 112.5(7) . . ?
C40 C39 C42 108.4(10) . . ?
C40 C39 C44 110.9(9) . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C75 C78 C80 109.7(2) . . ?
C75 C78 C79 112.1(2) . . ?
C81 C78 C75 109.4(2) . . ?
C81 C78 C80 108.9(3) . . ?
C81 C78 C79 108.7(3) . . ?
C80 C78 C79 108.0(3) . . ?
C59 B1 C73 113.8(2) . . ?
C59 B1 C63 113.7(2) . . ?
C63 B1 C73 132.5(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C65 C68 C70 108.4(2) . . ?
C71 C68 C65 112.5(2) . . ?
C71 C68 C69 108.3(3) . . ?
C71 C68 C70 108.2(3) . . ?
C69 C68 C65 110.2(3) . . ?
C69 C68 C70 109.2(3) . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C5 C1 C2 108.5(3) . . ?
C4 C1 C5 112.9(2) . . ?
C4 C1 C2 106.5(3) . . ?
C3 C1 C5 109.5(3) . . ?
C3 C1 C4 110.9(3) . . ?
C3 C1 C2 108.4(3) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C45 H45A 109.5 . . ?
C39 C45 H45B 109.5 . . ?
C39 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
