# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

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

data_mo_171113A_0m
_database_code_depnum_ccdc_archive 'CCDC 1948484'
loop_
_audit_author_name
_audit_author_address
'yun yu'
;wuhan university
China
;
_audit_update_record             
;
2019-08-21 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H37 B N2 O2'
_chemical_formula_weight         552.49

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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.2530(19)
_cell_length_b                   10.807(2)
_cell_length_c                   14.406(3)
_cell_angle_alpha                77.441(3)
_cell_angle_beta                 89.437(3)
_cell_angle_gamma                80.778(3)
_cell_volume                     1537.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4813
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      30.91

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11162
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.956
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5669
_reflns_number_gt                4316
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1062P)²+0.3334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5669
_refine_ls_number_parameters     387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1771
_refine_ls_wR_factor_gt          0.1553
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.4336(2) 0.7226(2) 0.64119(15) 0.0411(5) Uani 1 1 d . . . . .
C1 C 0.68228(18) 0.60779(16) 1.02063(12) 0.0359(4) Uani 1 1 d . . . . .
C2 C 0.81364(17) 0.52250(16) 1.14770(12) 0.0333(4) Uani 1 1 d . . . . .
C3 C 0.75036(17) 0.64436(17) 1.15015(12) 0.0349(4) Uani 1 1 d . . . . .
C4 C 0.77502(18) 0.70516(18) 1.22617(12) 0.0373(4) Uani 1 1 d . . . . .
C5 C 0.7115(2) 0.8288(2) 1.22924(15) 0.0472(5) Uani 1 1 d . . . . .
H5 H 0.6505 0.8736 1.1815 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7390(2) 0.8842(2) 1.30263(17) 0.0571(6) Uani 1 1 d . . . . .
H6 H 0.6971 0.9665 1.3045 0.069 Uiso 1 1 calc R U . . .
C7 C 0.8292(2) 0.8168(2) 1.37370(16) 0.0596(6) Uani 1 1 d . . . . .
H7 H 0.8475 0.8544 1.4233 0.071 Uiso 1 1 calc R U . . .
C8 C 0.8921(2) 0.6956(2) 1.37198(15) 0.0518(5) Uani 1 1 d . . . . .
H8 H 0.9509 0.6515 1.4213 0.062 Uiso 1 1 calc R U . . .
C9 C 0.86946(19) 0.63639(18) 1.29734(12) 0.0392(4) Uani 1 1 d . . . . .
C10 C 0.94187(19) 0.51008(18) 1.29063(12) 0.0385(4) Uani 1 1 d . . . . .
C11 C 1.0469(2) 0.4466(2) 1.35422(15) 0.0530(5) Uani 1 1 d . . . . .
H11 H 1.0670 0.4838 1.4036 0.064 Uiso 1 1 calc R U . . .
C12 C 1.1201(2) 0.3328(2) 1.34639(17) 0.0607(6) Uani 1 1 d . . . . .
H12 H 1.1895 0.2944 1.3894 0.073 Uiso 1 1 calc R U . . .
C13 C 1.0914(2) 0.2742(2) 1.27430(16) 0.0583(6) Uani 1 1 d . . . . .
H13 H 1.1410 0.1962 1.2691 0.070 Uiso 1 1 calc R U . . .
C14 C 0.9894(2) 0.33174(19) 1.21049(14) 0.0457(5) Uani 1 1 d . . . . .
H14 H 0.9700 0.2914 1.1627 0.055 Uiso 1 1 calc R U . . .
C15 C 0.91341(17) 0.45096(17) 1.21609(12) 0.0354(4) Uani 1 1 d . . . . .
C16 C 0.79899(17) 0.38549(16) 1.02608(12) 0.0334(4) Uani 1 1 d . . . . .
C17 C 0.74195(19) 0.27935(17) 1.06430(13) 0.0392(4) Uani 1 1 d . . . . .
H17 H 0.6957 0.2757 1.1204 0.047 Uiso 1 1 calc R U . . .
C18 C 0.7538(2) 0.17844(18) 1.01880(13) 0.0424(5) Uani 1 1 d . . . . .
H18 H 0.7151 0.1070 1.0450 0.051 Uiso 1 1 calc R U . . .
C19 C 0.82225(18) 0.18069(17) 0.93456(12) 0.0369(4) Uani 1 1 d . . . . .
C20 C 0.8844(2) 0.28608(18) 0.90135(13) 0.0432(5) Uani 1 1 d . . . . .
H20 H 0.9353 0.2883 0.8474 0.052 Uiso 1 1 calc R U . . .
C21 C 0.87306(19) 0.38773(18) 0.94605(13) 0.0413(4) Uani 1 1 d . . . . .
H21 H 0.9154 0.4575 0.9221 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8182(2) 0.07545(19) 0.87974(14) 0.0472(5) Uani 1 1 d . . . . .
C23 C 0.6788(3) 0.0974(2) 0.83458(18) 0.0708(7) Uani 1 1 d . . . . .
H23A H 0.6149 0.0898 0.8838 0.106 Uiso 1 1 calc R U . . .
H23B H 0.6736 0.0342 0.7976 0.106 Uiso 1 1 calc R U . . .
H23C H 0.6609 0.1817 0.7941 0.106 Uiso 1 1 calc R U . . .
C24 C 0.9201(3) 0.0806(3) 0.8008(2) 0.0917(10) Uani 1 1 d . . . . .
H24A H 0.9011 0.1618 0.7563 0.138 Uiso 1 1 calc R U . . .
H24B H 0.9158 0.0124 0.7685 0.138 Uiso 1 1 calc R U . . .
H24C H 1.0071 0.0709 0.8283 0.138 Uiso 1 1 calc R U . . .
C25 C 0.8451(3) -0.0581(2) 0.94552(18) 0.0618(6) Uani 1 1 d . . . . .
H25A H 0.9300 -0.0704 0.9767 0.093 Uiso 1 1 calc R U . . .
H25B H 0.8442 -0.1222 0.9088 0.093 Uiso 1 1 calc R U . . .
H25C H 0.7779 -0.0656 0.9924 0.093 Uiso 1 1 calc R U . . .
C26 C 0.61717(18) 0.62956(17) 0.92616(12) 0.0362(4) Uani 1 1 d . . . . .
C27 C 0.59072(19) 0.75550(18) 0.87387(13) 0.0409(4) Uani 1 1 d . . . . .
H27 H 0.6119 0.8214 0.9000 0.049 Uiso 1 1 calc R U . . .
C28 C 0.53365(19) 0.78432(18) 0.78401(13) 0.0423(5) Uani 1 1 d . . . . .
H28 H 0.5176 0.8694 0.7505 0.051 Uiso 1 1 calc R U . . .
C29 C 0.49937(19) 0.68844(18) 0.74205(13) 0.0400(4) Uani 1 1 d . . . . .
C30 C 0.52386(19) 0.56292(19) 0.79572(13) 0.0426(5) Uani 1 1 d . . . . .
H30 H 0.5012 0.4973 0.7699 0.051 Uiso 1 1 calc R U . . .
C31 C 0.58053(19) 0.53281(17) 0.88577(13) 0.0398(4) Uani 1 1 d . . . . .
H31 H 0.5946 0.4481 0.9199 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3101(2) 0.8371(2) 0.51233(15) 0.0562(6) Uani 1 1 d . . . . .
C33 C 0.3715(2) 0.7050(2) 0.49447(14) 0.0543(6) Uani 1 1 d . . . . .
C34 C 0.3223(4) 0.9538(3) 0.43600(18) 0.0879(10) Uani 1 1 d . . . . .
H34A H 0.2831 1.0297 0.4568 0.132 Uiso 1 1 calc R U . . .
H34B H 0.2775 0.9493 0.3789 0.132 Uiso 1 1 calc R U . . .
H34C H 0.4140 0.9571 0.4236 0.132 Uiso 1 1 calc R U . . .
C35 C 0.1647(3) 0.8389(4) 0.5421(2) 0.0926(10) Uani 1 1 d . . . . .
H35A H 0.1561 0.7587 0.5842 0.139 Uiso 1 1 calc R U . . .
H35B H 0.1091 0.8511 0.4865 0.139 Uiso 1 1 calc R U . . .
H35C H 0.1386 0.9079 0.5740 0.139 Uiso 1 1 calc R U . . .
C36 C 0.4933(3) 0.7124(3) 0.43275(19) 0.0894(9) Uani 1 1 d . . . . .
H36A H 0.5474 0.7664 0.4535 0.134 Uiso 1 1 calc R U . . .
H36B H 0.4659 0.7477 0.3675 0.134 Uiso 1 1 calc R U . . .
H36C H 0.5430 0.6278 0.4384 0.134 Uiso 1 1 calc R U . . .
C37 C 0.2809(3) 0.6314(3) 0.4563(2) 0.0858(9) Uani 1 1 d . . . . .
H37A H 0.3315 0.5563 0.4405 0.129 Uiso 1 1 calc R U . . .
H37B H 0.2351 0.6845 0.4003 0.129 Uiso 1 1 calc R U . . .
H37C H 0.2180 0.6060 0.5035 0.129 Uiso 1 1 calc R U . . .
N1 N 0.66937(15) 0.69681(14) 1.07179(10) 0.0387(4) Uani 1 1 d . . . . .
N2 N 0.76881(15) 0.49950(13) 1.06330(10) 0.0347(4) Uani 1 1 d . . . . .
O1 O 0.42034(16) 0.63413(14) 0.58908(10) 0.0544(4) Uani 1 1 d . . . . .
O2 O 0.38266(16) 0.84473(13) 0.59661(9) 0.0534(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O2 1.358(3) . ?
B1 O1 1.361(3) . ?
B1 C29 1.552(3) . ?
C1 N1 1.324(2) . ?
C1 N2 1.378(2) . ?
C1 C26 1.477(2) . ?
C2 C3 1.379(2) . ?
C2 N2 1.389(2) . ?
C2 C15 1.432(2) . ?
C3 N1 1.369(2) . ?
C3 C4 1.438(2) . ?
C4 C5 1.399(3) . ?
C4 C9 1.414(3) . ?
C5 C6 1.375(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.370(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.404(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.468(3) . ?
C10 C11 1.406(3) . ?
C10 C15 1.418(2) . ?
C11 C12 1.361(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.413(3) . ?
C14 H14 0.9300 . ?
C16 C21 1.372(2) . ?
C16 C17 1.377(3) . ?
C16 N2 1.436(2) . ?
C17 C18 1.379(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(3) . ?
C19 C22 1.525(2) . ?
C20 C21 1.379(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C25 1.530(3) . ?
C22 C24 1.534(3) . ?
C22 C23 1.538(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.390(3) . ?
C26 C31 1.403(2) . ?
C27 C28 1.377(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.399(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.393(3) . ?
C30 C31 1.377(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 O2 1.454(2) . ?
C32 C34 1.504(3) . ?
C32 C33 1.539(3) . ?
C32 C35 1.545(4) . ?
C33 O1 1.460(2) . ?
C33 C37 1.496(3) . ?
C33 C36 1.528(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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
O2 B1 O1 113.43(17) . . ?
O2 B1 C29 122.79(18) . . ?
O1 B1 C29 123.78(18) . . ?
N1 C1 N2 111.96(15) . . ?
N1 C1 C26 122.36(16) . . ?
N2 C1 C26 125.55(15) . . ?
C3 C2 N2 104.69(15) . . ?
C3 C2 C15 123.17(16) . . ?
N2 C2 C15 131.78(16) . . ?
N1 C3 C2 111.73(15) . . ?
N1 C3 C4 126.70(16) . . ?
C2 C3 C4 121.52(16) . . ?
C5 C4 C9 120.67(17) . . ?
C5 C4 C3 121.96(17) . . ?
C9 C4 C3 117.35(17) . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.7(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 120.9(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 121.4(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 117.12(18) . . ?
C8 C9 C10 122.40(18) . . ?
C4 C9 C10 120.46(16) . . ?
C11 C10 C15 117.42(18) . . ?
C11 C10 C9 121.50(17) . . ?
C15 C10 C9 120.99(16) . . ?
C12 C11 C10 122.63(19) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 121.27(19) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C10 118.86(17) . . ?
C14 C15 C2 124.65(16) . . ?
C10 C15 C2 116.35(16) . . ?
C21 C16 C17 120.10(16) . . ?
C21 C16 N2 119.58(15) . . ?
C17 C16 N2 119.94(15) . . ?
C16 C17 C18 119.56(16) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 121.73(17) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 116.85(16) . . ?
C20 C19 C22 122.94(17) . . ?
C18 C19 C22 120.07(16) . . ?
C21 C20 C19 121.88(17) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C16 C21 C20 119.69(16) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C19 C22 C25 111.43(16) . . ?
C19 C22 C24 111.69(17) . . ?
C25 C22 C24 108.2(2) . . ?
C19 C22 C23 107.21(17) . . ?
C25 C22 C23 109.16(19) . . ?
C24 C22 C23 109.1(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 118.01(16) . . ?
C27 C26 C1 117.17(15) . . ?
C31 C26 C1 124.82(16) . . ?
C28 C27 C26 121.15(17) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 121.41(17) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 117.02(17) . . ?
C30 C29 B1 122.13(17) . . ?
C28 C29 B1 120.83(17) . . ?
C31 C30 C29 122.16(17) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C30 C31 C26 120.23(17) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
O2 C32 C34 108.10(19) . . ?
O2 C32 C33 102.89(16) . . ?
C34 C32 C33 117.7(2) . . ?
O2 C32 C35 105.7(2) . . ?
C34 C32 C35 110.3(2) . . ?
C33 C32 C35 111.2(2) . . ?
O1 C33 C37 109.1(2) . . ?
O1 C33 C36 105.90(19) . . ?
C37 C33 C36 109.4(2) . . ?
O1 C33 C32 102.68(15) . . ?
C37 C33 C32 116.8(2) . . ?
C36 C33 C32 112.1(2) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C1 N1 C3 104.92(15) . . ?
C1 N2 C2 106.71(14) . . ?
C1 N2 C16 124.55(14) . . ?
C2 N2 C16 128.70(15) . . ?
B1 O1 C33 107.06(16) . . ?
B1 O2 C32 107.16(15) . . ?

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
N2 C2 C3 N1 0.0(2) . . . . ?
C15 C2 C3 N1 173.76(15) . . . . ?
N2 C2 C3 C4 -177.76(15) . . . . ?
C15 C2 C3 C4 -4.0(3) . . . . ?
N1 C3 C4 C5 2.5(3) . . . . ?
C2 C3 C4 C5 179.90(18) . . . . ?
N1 C3 C4 C9 -175.84(17) . . . . ?
C2 C3 C4 C9 1.6(3) . . . . ?
C9 C4 C5 C6 -1.0(3) . . . . ?
C3 C4 C5 C6 -179.24(19) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C6 C7 C8 C9 1.4(4) . . . . ?
C7 C8 C9 C4 -2.6(3) . . . . ?
C7 C8 C9 C10 175.9(2) . . . . ?
C5 C4 C9 C8 2.4(3) . . . . ?
C3 C4 C9 C8 -179.29(16) . . . . ?
C5 C4 C9 C10 -176.16(17) . . . . ?
C3 C4 C9 C10 2.2(3) . . . . ?
C8 C9 C10 C11 -6.0(3) . . . . ?
C4 C9 C10 C11 172.47(18) . . . . ?
C8 C9 C10 C15 177.78(17) . . . . ?
C4 C9 C10 C15 -3.8(3) . . . . ?
C15 C10 C11 C12 0.0(3) . . . . ?
C9 C10 C11 C12 -176.3(2) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C13 C14 C15 C10 -1.5(3) . . . . ?
C13 C14 C15 C2 174.2(2) . . . . ?
C11 C10 C15 C14 1.1(3) . . . . ?
C9 C10 C15 C14 177.47(17) . . . . ?
C11 C10 C15 C2 -174.91(17) . . . . ?
C9 C10 C15 C2 1.5(3) . . . . ?
C3 C2 C15 C14 -173.36(18) . . . . ?
N2 C2 C15 C14 -1.5(3) . . . . ?
C3 C2 C15 C10 2.4(3) . . . . ?
N2 C2 C15 C10 174.24(16) . . . . ?
C21 C16 C17 C18 -3.5(3) . . . . ?
N2 C16 C17 C18 169.42(17) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C17 C18 C19 C20 3.6(3) . . . . ?
C17 C18 C19 C22 -172.13(18) . . . . ?
C18 C19 C20 C21 -3.7(3) . . . . ?
C22 C19 C20 C21 171.83(19) . . . . ?
C17 C16 C21 C20 3.3(3) . . . . ?
N2 C16 C21 C20 -169.60(17) . . . . ?
C19 C20 C21 C16 0.4(3) . . . . ?
C20 C19 C22 C25 136.8(2) . . . . ?
C18 C19 C22 C25 -47.8(3) . . . . ?
C20 C19 C22 C24 15.6(3) . . . . ?
C18 C19 C22 C24 -169.0(2) . . . . ?
C20 C19 C22 C23 -103.8(2) . . . . ?
C18 C19 C22 C23 71.6(2) . . . . ?
N1 C1 C26 C27 27.3(3) . . . . ?
N2 C1 C26 C27 -148.12(18) . . . . ?
N1 C1 C26 C31 -152.75(18) . . . . ?
N2 C1 C26 C31 31.8(3) . . . . ?
C31 C26 C27 C28 -1.8(3) . . . . ?
C1 C26 C27 C28 178.16(17) . . . . ?
C26 C27 C28 C29 0.4(3) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C27 C28 C29 B1 179.28(18) . . . . ?
O2 B1 C29 C30 165.06(19) . . . . ?
O1 B1 C29 C30 -14.5(3) . . . . ?
O2 B1 C29 C28 -13.3(3) . . . . ?
O1 B1 C29 C28 167.19(19) . . . . ?
C28 C29 C30 C31 -0.7(3) . . . . ?
B1 C29 C30 C31 -179.08(18) . . . . ?
C29 C30 C31 C26 -0.7(3) . . . . ?
C27 C26 C31 C30 2.0(3) . . . . ?
C1 C26 C31 C30 -177.99(18) . . . . ?
O2 C32 C33 O1 25.6(2) . . . . ?
C34 C32 C33 O1 144.3(2) . . . . ?
C35 C32 C33 O1 -87.1(2) . . . . ?
O2 C32 C33 C37 144.9(2) . . . . ?
C34 C32 C33 C37 -96.4(3) . . . . ?
C35 C32 C33 C37 32.2(3) . . . . ?
O2 C32 C33 C36 -87.7(2) . . . . ?
C34 C32 C33 C36 31.0(3) . . . . ?
C35 C32 C33 C36 159.7(2) . . . . ?
N2 C1 N1 C3 0.0(2) . . . . ?
C26 C1 N1 C3 -175.95(16) . . . . ?
C2 C3 N1 C1 0.0(2) . . . . ?
C4 C3 N1 C1 177.59(17) . . . . ?
N1 C1 N2 C2 0.0(2) . . . . ?
C26 C1 N2 C2 175.80(16) . . . . ?
N1 C1 N2 C16 177.75(15) . . . . ?
C26 C1 N2 C16 -6.4(3) . . . . ?
C3 C2 N2 C1 0.02(18) . . . . ?
C15 C2 N2 C1 -172.97(18) . . . . ?
C3 C2 N2 C16 -177.66(16) . . . . ?
C15 C2 N2 C16 9.4(3) . . . . ?
C21 C16 N2 C1 71.0(2) . . . . ?
C17 C16 N2 C1 -101.9(2) . . . . ?
C21 C16 N2 C2 -111.7(2) . . . . ?
C17 C16 N2 C2 75.4(2) . . . . ?
O2 B1 O1 C33 8.3(2) . . . . ?
C29 B1 O1 C33 -172.10(19) . . . . ?
C37 C33 O1 B1 -145.6(2) . . . . ?
C36 C33 O1 B1 96.7(2) . . . . ?
C32 C33 O1 B1 -21.0(2) . . . . ?
O1 B1 O2 C32 9.3(2) . . . . ?
C29 B1 O2 C32 -170.29(19) . . . . ?
C34 C32 O2 B1 -146.8(2) . . . . ?
C33 C32 O2 B1 -21.6(2) . . . . ?
C35 C32 O2 B1 95.1(2) . . . . ?

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.057

