# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

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

data_2_a
_database_code_depnum_ccdc_archive 'CCDC 1893121'
loop_
_audit_author_name
_audit_author_address
'Zhiqiang Li'
;Jilin University
China
;
_audit_update_record             
;
2019-01-24 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H41 B N2'
_chemical_formula_weight         560.56

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'

_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                   14.356(3)
_cell_length_b                   10.988(2)
_cell_length_c                   21.124(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.05(3)
_cell_angle_gamma                90
_cell_volume                     3202.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9491
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.03

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      1.163
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14607
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.078
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measured_fraction_theta_full 1.256
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_Laue_measured_fraction_full 0.836
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_point_group_measured_fraction_full 0.836
_reflns_number_total             4710
_reflns_number_gt                2677
_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 XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0703P)²+0.0203P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4710
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1444
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
C1 C 0.4901(2) 0.2746(3) 0.33885(13) 0.0454(8) Uani 1 1 d . . . . .
H1 H 0.556019 0.259088 0.346711 0.054 Uiso 1 1 calc R U . . .
C2 C 0.6621(2) 0.3507(3) 0.17618(13) 0.0489(8) Uani 1 1 d . . . . .
H2 H 0.636091 0.288888 0.146504 0.059 Uiso 1 1 calc R U . . .
C3 C 0.7269(2) 0.4289(3) 0.16192(12) 0.0403(7) Uani 1 1 d . . . . .
C4 C 0.7674(2) 0.5154(3) 0.20922(15) 0.0601(10) Uani 1 1 d . . . . .
H4 H 0.814179 0.568097 0.202074 0.072 Uiso 1 1 calc R U . . .
C5 C 0.49713(19) 0.5875(3) 0.25704(11) 0.0373(7) Uani 1 1 d . . . . .
C6 C 0.4432(2) 0.8194(3) 0.47713(14) 0.0539(9) Uani 1 1 d . . . . .
H6 H 0.458043 0.845091 0.520733 0.065 Uiso 1 1 calc R U . . .
C7 C 0.82178(19) 0.3990(3) 0.52543(12) 0.0402(7) Uani 1 1 d . . . . .
C8 C 0.45732(19) 0.3938(3) 0.32655(11) 0.0365(7) Uani 1 1 d . . . . .
C9 C 0.73708(19) 0.4621(3) 0.51631(12) 0.0393(7) Uani 1 1 d . . . . .
H9 H 0.720253 0.490161 0.553198 0.047 Uiso 1 1 calc R U . . .
C10 C 0.3953(2) 0.7408(3) 0.34609(13) 0.0433(7) Uani 1 1 d . . . . .
H10 H 0.378719 0.713619 0.302717 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3474(2) 0.8364(3) 0.36487(14) 0.0550(9) Uani 1 1 d . . . . .
H11 H 0.297807 0.875122 0.333529 0.066 Uiso 1 1 calc R U . . .
C12 C 0.3714(2) 0.8764(3) 0.42948(15) 0.0605(10) Uani 1 1 d . . . . .
H12 H 0.338778 0.942435 0.440809 0.073 Uiso 1 1 calc R U . . .
C13 C 0.46901(19) 0.6865(3) 0.39396(12) 0.0364(7) Uani 1 1 d . . . . .
C14 C 0.4281(2) 0.5486(3) 0.20023(13) 0.0474(8) Uani 1 1 d . . . . .
H14 H 0.394862 0.476352 0.201373 0.057 Uiso 1 1 calc R U . . .
C15 C 0.6339(2) 0.3603(3) 0.23328(13) 0.0459(8) Uani 1 1 d . . . . .
H15 H 0.588540 0.305915 0.240968 0.055 Uiso 1 1 calc R U . . .
C16 C 0.8924(2) 0.3702(3) 0.59232(13) 0.0459(8) Uani 1 1 d . . . . .
C17 C 0.8427(2) 0.3582(3) 0.46752(13) 0.0466(8) Uani 1 1 d . . . . .
H17 H 0.899708 0.314764 0.471728 0.056 Uiso 1 1 calc R U . . .
C18 C 0.49232(19) 0.7243(3) 0.45954(12) 0.0395(7) Uani 1 1 d . . . . .
C19 C 0.57434(19) 0.6475(3) 0.49777(12) 0.0388(7) Uani 1 1 d . . . . .
H19A H 0.555543 0.599277 0.530674 0.047 Uiso 1 1 calc R U . . .
H19B H 0.630145 0.696932 0.519230 0.047 Uiso 1 1 calc R U . . .
C20 C 0.59493(18) 0.5686(3) 0.44548(11) 0.0346(7) Uani 1 1 d . . . . .
C19J C 0.3577(2) 0.4097(3) 0.31664(13) 0.0453(8) Uani 1 1 d . . . . .
H19J H 0.332024 0.487816 0.308888 0.054 Uiso 1 1 calc R U . . .
C21 C 0.67378(18) 0.4865(3) 0.45325(12) 0.0347(7) Uani 1 1 d . . . . .
C22 C 0.7401(2) 0.5251(3) 0.26676(14) 0.0571(9) Uani 1 1 d . . . . .
H22 H 0.768355 0.584191 0.297627 0.069 Uiso 1 1 calc R U . . .
C23 C 0.7838(2) 0.3791(3) 0.40559(13) 0.0445(8) Uani 1 1 d . . . . .
H23 H 0.801656 0.350006 0.369254 0.053 Uiso 1 1 calc R U . . .
C22M C 0.3311(2) 0.1978(4) 0.32932(14) 0.0585(9) Uani 1 1 d . . . . .
H22M H 0.289529 0.133224 0.329900 0.070 Uiso 1 1 calc R U . . .
C24 C 0.8537(3) 0.4605(5) 0.1016(2) 0.1062(16) Uani 1 1 d . . . . .
H24A H 0.868310 0.445410 0.060585 0.159 Uiso 1 1 calc R U . . .
H24B H 0.895560 0.412130 0.135642 0.159 Uiso 1 1 calc R U . . .
H24C H 0.863560 0.545099 0.112693 0.159 Uiso 1 1 calc R U . . .
C23N C 0.5427(2) 0.6970(3) 0.25171(14) 0.0519(8) Uani 1 1 d . . . . .
H23N H 0.588887 0.726523 0.288516 0.062 Uiso 1 1 calc R U . . .
C25 C 0.7489(2) 0.4269(3) 0.09498(14) 0.0542(9) Uani 1 1 d . . . . .
C26 C 0.69630(18) 0.4442(3) 0.39610(12) 0.0365(7) Uani 1 1 d . . . . .
C27 C 0.67158(18) 0.4486(3) 0.27876(11) 0.0363(7) Uani 1 1 d . . . . .
C27R C 0.4280(2) 0.1776(3) 0.33985(15) 0.0557(9) Uani 1 1 d . . . . .
H27R H 0.452618 0.099047 0.347684 0.067 Uiso 1 1 calc R U . . .
C29T C 0.2956(2) 0.3136(3) 0.31793(14) 0.0526(9) Uani 1 1 d . . . . .
H29T H 0.229703 0.327873 0.311028 0.063 Uiso 1 1 calc R U . . .
C34Y C 0.4546(3) 0.7218(4) 0.13915(16) 0.0719(11) Uani 1 1 d . . . . .
H34Y H 0.440866 0.765894 0.100087 0.086 Uiso 1 1 calc R U . . .
C36 C 0.9916(2) 0.4249(3) 0.59572(15) 0.0604(9) Uani 1 1 d . . . . .
H36A H 1.034915 0.411129 0.638702 0.091 Uiso 1 1 calc R U . . .
H36B H 0.984967 0.510858 0.587458 0.091 Uiso 1 1 calc R U . . .
H36C H 1.017275 0.387177 0.563141 0.091 Uiso 1 1 calc R U . . .
C35Z C 0.5224(3) 0.7638(4) 0.19444(16) 0.0674(10) Uani 1 1 d . . . . .
H35Z H 0.554371 0.836966 0.193063 0.081 Uiso 1 1 calc R U . . .
C37 C 0.4077(3) 0.6147(4) 0.14219(14) 0.0652(10) Uani 1 1 d . . . . .
H37 H 0.361679 0.586031 0.105030 0.078 Uiso 1 1 calc R U . . .
C38 C 0.9019(2) 0.2315(3) 0.60038(16) 0.0671(10) Uani 1 1 d . . . . .
H38A H 0.838989 0.196463 0.595056 0.101 Uiso 1 1 calc R U . . .
H38B H 0.942864 0.212557 0.643469 0.101 Uiso 1 1 calc R U . . .
H38C H 0.929913 0.198897 0.567649 0.101 Uiso 1 1 calc R U . . .
C39 C 0.8588(3) 0.4229(4) 0.64934(14) 0.0732(12) Uani 1 1 d . . . . .
H39A H 0.796371 0.390051 0.648186 0.110 Uiso 1 1 calc R U . . .
H39B H 0.854351 0.509841 0.645261 0.110 Uiso 1 1 calc R U . . .
H39C H 0.904563 0.401771 0.690361 0.110 Uiso 1 1 calc R U . . .
C41 C 0.7320(3) 0.3022(4) 0.06352(17) 0.0885(14) Uani 1 1 d . . . . .
H41A H 0.664640 0.281517 0.054375 0.133 Uiso 1 1 calc R U . . .
H41B H 0.770231 0.243192 0.093037 0.133 Uiso 1 1 calc R U . . .
H41C H 0.750486 0.302915 0.023174 0.133 Uiso 1 1 calc R U . . .
C43 C 0.6822(4) 0.5165(5) 0.05146(18) 0.141(2) Uani 1 1 d . . . . .
H43A H 0.690540 0.512996 0.007942 0.211 Uiso 1 1 calc R U . . .
H43B H 0.697098 0.597063 0.068983 0.211 Uiso 1 1 calc R U . . .
H43C H 0.616333 0.497034 0.049584 0.211 Uiso 1 1 calc R U . . .
B1 B 0.5281(2) 0.5074(3) 0.32396(13) 0.0355(8) Uani 1 1 d . . . . .
N1 N 0.53244(14) 0.5906(2) 0.38719(9) 0.0334(5) Uani 1 1 d . . . . .
N2 N 0.63593(15) 0.4672(2) 0.33519(9) 0.0375(6) 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
C1 C8 1.392(4) . ?
C1 C27R 1.393(4) . ?
C2 C3 1.360(4) . ?
C2 C15 1.379(4) . ?
C3 C4 1.385(4) . ?
C3 C25 1.532(4) . ?
C4 C22 1.381(4) . ?
C5 C23N 1.389(4) . ?
C5 C14 1.395(4) . ?
C5 B1 1.620(4) . ?
C6 C18 1.368(4) . ?
C6 C12 1.376(4) . ?
C7 C9 1.366(4) . ?
C7 C17 1.411(4) . ?
C7 C16 1.527(4) . ?
C8 C19J 1.398(4) . ?
C8 B1 1.620(4) . ?
C9 C21 1.415(3) . ?
C10 C11 1.373(4) . ?
C10 C13 1.381(4) . ?
C11 C12 1.384(4) . ?
C13 C18 1.396(4) . ?
C13 N1 1.425(3) . ?
C14 C37 1.385(4) . ?
C15 C27 1.368(4) . ?
C16 C39 1.529(4) . ?
C16 C36 1.530(4) . ?
C16 C38 1.535(4) . ?
C17 C23 1.366(4) . ?
C18 C19 1.492(4) . ?
C19 C20 1.497(4) . ?
C20 N1 1.330(3) . ?
C20 C21 1.421(4) . ?
C19J C29T 1.388(4) . ?
C21 C26 1.412(4) . ?
C22 C27 1.370(4) . ?
C23 C26 1.412(4) . ?
C22M C27R 1.365(4) . ?
C22M C29T 1.366(5) . ?
C24 C25 1.518(5) . ?
C23N C35Z 1.376(4) . ?
C25 C43 1.499(5) . ?
C25 C41 1.512(5) . ?
C26 N2 1.362(3) . ?
C27 N2 1.436(3) . ?
C34Y C37 1.366(5) . ?
C34Y C35Z 1.377(5) . ?
B1 N2 1.563(4) . ?
B1 N1 1.606(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
C8 C1 C27R 122.5(3) . . ?
C3 C2 C15 122.0(3) . . ?
C2 C3 C4 116.7(2) . . ?
C2 C3 C25 121.5(3) . . ?
C4 C3 C25 121.6(3) . . ?
C22 C4 C3 121.6(3) . . ?
C23N C5 C14 115.7(3) . . ?
C23N C5 B1 121.3(2) . . ?
C14 C5 B1 122.9(3) . . ?
C18 C6 C12 119.1(3) . . ?
C9 C7 C17 115.7(2) . . ?
C9 C7 C16 124.9(3) . . ?
C17 C7 C16 119.4(2) . . ?
C1 C8 C19J 115.2(3) . . ?
C1 C8 B1 123.3(2) . . ?
C19J C8 B1 121.6(3) . . ?
C7 C9 C21 123.0(3) . . ?
C11 C10 C13 117.6(2) . . ?
C10 C11 C12 121.3(3) . . ?
C6 C12 C11 120.6(3) . . ?
C10 C13 C18 121.5(3) . . ?
C10 C13 N1 128.9(2) . . ?
C18 C13 N1 109.6(2) . . ?
C37 C14 C5 121.8(3) . . ?
C27 C15 C2 120.9(3) . . ?
C7 C16 C39 112.2(2) . . ?
C7 C16 C36 109.5(2) . . ?
C39 C16 C36 107.9(3) . . ?
C7 C16 C38 108.9(2) . . ?
C39 C16 C38 109.0(3) . . ?
C36 C16 C38 109.4(3) . . ?
C23 C17 C7 123.6(3) . . ?
C6 C18 C13 119.8(3) . . ?
C6 C18 C19 132.4(2) . . ?
C13 C18 C19 107.8(2) . . ?
C18 C19 C20 102.4(2) . . ?
N1 C20 C21 122.3(2) . . ?
N1 C20 C19 111.0(2) . . ?
C21 C20 C19 126.6(2) . . ?
C29T C19J C8 122.5(3) . . ?
C26 C21 C9 120.2(2) . . ?
C26 C21 C20 118.3(2) . . ?
C9 C21 C20 120.9(2) . . ?
C27 C22 C4 120.6(3) . . ?
C17 C23 C26 120.8(3) . . ?
C27R C22M C29T 119.6(3) . . ?
C35Z C23N C5 123.0(3) . . ?
C43 C25 C41 109.2(4) . . ?
C43 C25 C24 110.2(4) . . ?
C41 C25 C24 107.2(3) . . ?
C43 C25 C3 107.3(3) . . ?
C41 C25 C3 111.7(3) . . ?
C24 C25 C3 111.3(3) . . ?
N2 C26 C23 122.5(2) . . ?
N2 C26 C21 120.7(2) . . ?
C23 C26 C21 116.8(2) . . ?
C15 C27 C22 118.1(2) . . ?
C15 C27 N2 121.4(2) . . ?
C22 C27 N2 120.3(2) . . ?
C22M C27R C1 120.0(3) . . ?
C22M C29T C19J 120.1(3) . . ?
C37 C34Y C35Z 119.4(3) . . ?
C23N C35Z C34Y 119.7(3) . . ?
C34Y C37 C14 120.5(3) . . ?
N2 B1 N1 103.05(19) . . ?
N2 B1 C5 107.9(2) . . ?
N1 B1 C5 110.8(2) . . ?
N2 B1 C8 112.4(2) . . ?
N1 B1 C8 106.9(2) . . ?
C5 B1 C8 115.1(2) . . ?
C20 N1 C13 109.1(2) . . ?
C20 N1 B1 121.8(2) . . ?
C13 N1 B1 128.73(19) . . ?
C26 N2 C27 118.6(2) . . ?
C26 N2 B1 122.7(2) . . ?
C27 N2 B1 118.6(2) . . ?

_refine_diff_density_max         0.233
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1893122'
loop_
_audit_author_name
_audit_author_address
'Zhiqiang Li'
;Jilin University
China
;
_audit_update_record             
;
2019-01-24 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;
_audit_creation_date             2019-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H39 B N2, C6 H12'
_chemical_formula_sum            'C46 H51 B N2'
_chemical_formula_weight         642.70
_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'

_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                   16.3673(10)
_cell_length_b                   17.2125(11)
_cell_length_c                   13.2993(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.620(2)
_cell_angle_gamma                90
_cell_volume                     3728.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5778
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.332
_cell_measurement_theta_min      3.026
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.988
_exptl_transmission_factor_min   0.986
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44600
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.767
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3399
_reflns_number_total             6551
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         6551
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.1740
_refine_ls_R_factor_gt           0.0992
_refine_ls_restrained_S_all      1.105
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2684
_refine_ls_wR_factor_ref         0.3304
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C41-C42 = C42-C43 = C43-C44 = C44-C45 = C45-C46 = C46-C41
 1.54 with sigma of 0.02
 C41-C43 \\sim C42-C44 \\sim C43-C45 \\sim C44-C46 \\sim C45-C41 \\sim C46-C42
 with sigma of 0.01
3. Rigid bond restraints
 C33, C34A, C35A, C36A, C34B, C35B, C36B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C37, C38A, C39A, C40A, C38B, C39B, C40B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C33 \\sim C34A \\sim C35A \\sim C36A \\sim C34B \\sim C35B \\sim C36B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C37 \\sim C38A \\sim C39A \\sim C40A \\sim C38B \\sim C39B \\sim C40B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35B)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35A)=Sof(H35A)=Sof(H35B)=
 Sof(H35C)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Sof(C38B)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39B)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=Sof(C40B)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(2)
 Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39A)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C43(H43A,H43B), C41(H41A,H41B), C42(H42A,H42B), C44(H44A,
 H44B), C46(H46A,H46B), C45(H45A,H45B)
6.b Me refined with riding coordinates:
 C34A(H34A,H34B,H34C), C35A(H35A,H35B,H35C), C36A(H36A,H36B,H36C), C34B(H34D,
 H34E,H34F), C35B(H35D,H35E,H35F), C36B(H36D,H36E,H36F), C38A(H38A,H38B,H38C),
 C39A(H39A,H39B,H39C), C40A(H40A,H40B,H40C), C38B(H38D,H38E,H38F), C39B(H39D,
 H39E,H39F), C40B(H40D,H40E,H40F)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C22(H22), C24(H24), C29(H29),
  C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.7689(3) 0.6227(2) 0.8058(3) 0.0458(10) Uani 1 1 d . . . . .
C1 C 0.8447(2) 0.5935(2) 0.7437(3) 0.0493(10) Uani 1 1 d . . . . .
C2 C 0.9235(3) 0.6234(3) 0.7622(3) 0.0603(11) Uani 1 1 d . . . . .
H2 H 0.9347 0.6589 0.8144 0.072 Uiso 1 1 calc R . . . .
C3 C 0.9862(3) 0.6015(3) 0.7047(3) 0.0752(14) Uani 1 1 d . . . . .
H3 H 1.0384 0.6226 0.7189 0.090 Uiso 1 1 calc R . . . .
C4 C 0.9720(3) 0.5498(3) 0.6281(3) 0.0763(14) Uani 1 1 d . . . . .
H4 H 1.0142 0.5352 0.5900 0.092 Uiso 1 1 calc R . . . .
C5 C 0.8965(3) 0.5197(3) 0.6078(3) 0.0793(15) Uani 1 1 d . . . . .
H5 H 0.8863 0.4848 0.5548 0.095 Uiso 1 1 calc R . . . .
C6 C 0.8338(3) 0.5402(3) 0.6650(3) 0.0667(12) Uani 1 1 d . . . . .
H6 H 0.7825 0.5176 0.6502 0.080 Uiso 1 1 calc R . . . .
C7 C 0.7098(2) 0.5556(2) 0.8439(3) 0.0513(10) Uani 1 1 d . . . . .
C8 C 0.7246(3) 0.4762(2) 0.8442(3) 0.0636(11) Uani 1 1 d . . . . .
H8 H 0.7731 0.4583 0.8216 0.076 Uiso 1 1 calc R . . . .
C9 C 0.6694(4) 0.4224(3) 0.8771(4) 0.0832(15) Uani 1 1 d . . . . .
H9 H 0.6813 0.3696 0.8767 0.100 Uiso 1 1 calc R . . . .
C10 C 0.5974(4) 0.4485(4) 0.9101(4) 0.0921(18) Uani 1 1 d . . . . .
H10 H 0.5599 0.4132 0.9319 0.110 Uiso 1 1 calc R . . . .
C11 C 0.5811(3) 0.5251(4) 0.9108(4) 0.0846(15) Uani 1 1 d . . . . .
H11 H 0.5321 0.5424 0.9329 0.102 Uiso 1 1 calc R . . . .
C12 C 0.6368(3) 0.5787(3) 0.8786(3) 0.0683(12) Uani 1 1 d . . . . .
H12 H 0.6245 0.6314 0.8806 0.082 Uiso 1 1 calc R . . . .
C13 C 0.8518(2) 0.6374(2) 0.9894(3) 0.0483(9) Uani 1 1 d . . . . .
C14 C 0.8777(3) 0.5617(2) 1.0027(3) 0.0620(11) Uani 1 1 d . . . . .
H14 H 0.8650 0.5242 0.9532 0.074 Uiso 1 1 calc R . . . .
C15 C 0.9235(3) 0.5437(3) 1.0924(3) 0.0771(14) Uani 1 1 d . . . . .
H15 H 0.9431 0.4934 1.1030 0.093 Uiso 1 1 calc R . . . .
C16 C 0.9405(3) 0.5988(3) 1.1667(4) 0.0828(15) Uani 1 1 d . . . . .
H16 H 0.9695 0.5847 1.2276 0.099 Uiso 1 1 calc R . . . .
C17 C 0.9152(3) 0.6744(3) 1.1516(3) 0.0753(14) Uani 1 1 d . . . . .
H17 H 0.9280 0.7119 1.2010 0.090 Uiso 1 1 calc R . . . .
C18 C 0.8704(3) 0.6937(2) 1.0620(3) 0.0554(10) Uani 1 1 d . . . . .
C19 C 0.8368(3) 0.7696(2) 1.0208(3) 0.0567(11) Uani 1 1 d . . . . .
H19A H 0.7952 0.7898 1.0610 0.068 Uiso 1 1 calc R . . . .
H19B H 0.8799 0.8079 1.0180 0.068 Uiso 1 1 calc R . . . .
C20 C 0.8007(2) 0.7473(2) 0.9177(3) 0.0447(9) Uani 1 1 d . . . . .
C21 C 0.7612(2) 0.7973(2) 0.8422(3) 0.0452(9) Uani 1 1 d . . . . .
C22 C 0.7562(2) 0.8785(2) 0.8488(3) 0.0523(10) Uani 1 1 d . . . . .
H22 H 0.7833 0.9034 0.9045 0.063 Uiso 1 1 calc R . . . .
C24 C 0.6699(2) 0.8840(2) 0.6927(3) 0.0544(10) Uani 1 1 d . . . . .
H24 H 0.6396 0.9126 0.6428 0.065 Uiso 1 1 calc R . . . .
C25 C 0.6722(2) 0.8043(2) 0.6840(3) 0.0481(9) Uani 1 1 d . . . . .
C26 C 0.7206(2) 0.7611(2) 0.7585(3) 0.0444(9) Uani 1 1 d . . . . .
C27 C 0.6577(2) 0.6739(2) 0.6566(3) 0.0467(9) Uani 1 1 d . . . . .
C28 C 0.6310(2) 0.7463(2) 0.6189(3) 0.0460(9) Uani 1 1 d . . . . .
C29 C 0.5691(2) 0.7508(2) 0.5389(3) 0.0502(10) Uani 1 1 d . . . . .
H29 H 0.5516 0.7993 0.5145 0.060 Uiso 1 1 calc R . . . .
C31 C 0.5637(3) 0.6131(2) 0.5347(3) 0.0605(11) Uani 1 1 d . . . . .
H31 H 0.5413 0.5678 0.5056 0.073 Uiso 1 1 calc R . . . .
C32 C 0.6247(2) 0.6061(2) 0.6136(3) 0.0542(10) Uani 1 1 d . . . . .
H32 H 0.6429 0.5576 0.6371 0.065 Uiso 1 1 calc R . . . .
C23 C 0.7121(2) 0.9232(2) 0.7747(3) 0.0547(10) Uani 1 1 d . . . . .
C33 C 0.7073(3) 1.0118(2) 0.7813(3) 0.0658(11) Uani 1 1 d . U . . .
C34A C 0.7569(6) 1.0451(4) 0.8751(7) 0.099(3) Uani 0.738(7) 1 d . U P A 1
H34A H 0.7404 1.0201 0.9345 0.149 Uiso 0.738(7) 1 calc R . P A 1
H34B H 0.8143 1.0360 0.8707 0.149 Uiso 0.738(7) 1 calc R . P A 1
H34C H 0.7470 1.0999 0.8790 0.149 Uiso 0.738(7) 1 calc R . P A 1
C35A C 0.7313(7) 1.0492(5) 0.6872(7) 0.107(3) Uani 0.738(7) 1 d . U P A 1
H35A H 0.7277 1.1047 0.6934 0.160 Uiso 0.738(7) 1 calc R . P A 1
H35B H 0.7866 1.0349 0.6773 0.160 Uiso 0.738(7) 1 calc R . P A 1
H35C H 0.6949 1.0322 0.6305 0.160 Uiso 0.738(7) 1 calc R . P A 1
C36A C 0.6171(5) 1.0357(4) 0.7930(7) 0.098(2) Uani 0.738(7) 1 d . U P A 1
H36A H 0.5998 1.0125 0.8530 0.147 Uiso 0.738(7) 1 calc R . P A 1
H36B H 0.6136 1.0912 0.7980 0.147 Uiso 0.738(7) 1 calc R . P A 1
H36C H 0.5822 1.0182 0.7353 0.147 Uiso 0.738(7) 1 calc R . P A 1
C34B C 0.6739(18) 1.0487(13) 0.688(2) 0.095(5) Uani 0.262(7) 1 d . U P A 2
H34D H 0.7014 1.0288 0.6326 0.142 Uiso 0.262(7) 1 calc R . P A 2
H34E H 0.6162 1.0378 0.6762 0.142 Uiso 0.262(7) 1 calc R . P A 2
H34F H 0.6821 1.1038 0.6929 0.142 Uiso 0.262(7) 1 calc R . P A 2
C35B C 0.6732(17) 1.0343(12) 0.8783(19) 0.100(5) Uani 0.262(7) 1 d . U P A 2
H35D H 0.7009 1.0054 0.9333 0.149 Uiso 0.262(7) 1 calc R . P A 2
H35E H 0.6814 1.0888 0.8901 0.149 Uiso 0.262(7) 1 calc R . P A 2
H35F H 0.6155 1.0228 0.8734 0.149 Uiso 0.262(7) 1 calc R . P A 2
C36B C 0.7969(13) 1.0412(11) 0.799(2) 0.088(4) Uani 0.262(7) 1 d . U P A 2
H36D H 0.8228 1.0189 0.8603 0.131 Uiso 0.262(7) 1 calc R . P A 2
H36E H 0.8263 1.0262 0.7433 0.131 Uiso 0.262(7) 1 calc R . P A 2
H36F H 0.7970 1.0968 0.8049 0.131 Uiso 0.262(7) 1 calc R . P A 2
C30 C 0.5334(2) 0.6847(2) 0.4956(3) 0.0505(10) Uani 1 1 d . . . . .
C37 C 0.4634(3) 0.6894(2) 0.4116(3) 0.0627(11) Uani 1 1 d . U . . .
C38A C 0.4858(7) 0.7316(9) 0.3250(9) 0.113(4) Uani 0.627(11) 1 d . U P B 1
H38A H 0.4399 0.7330 0.2742 0.170 Uiso 0.627(11) 1 calc R . P B 1
H38B H 0.5010 0.7837 0.3447 0.170 Uiso 0.627(11) 1 calc R . P B 1
H38C H 0.5313 0.7063 0.2984 0.170 Uiso 0.627(11) 1 calc R . P B 1
C39A C 0.4260(9) 0.6091(7) 0.3820(10) 0.106(4) Uani 0.627(11) 1 d . U P B 1
H39A H 0.4119 0.5827 0.4416 0.158 Uiso 0.627(11) 1 calc R . P B 1
H39B H 0.3776 0.6160 0.3361 0.158 Uiso 0.627(11) 1 calc R . P B 1
H39C H 0.4653 0.5787 0.3501 0.158 Uiso 0.627(11) 1 calc R . P B 1
C40A C 0.3913(6) 0.7357(8) 0.4550(10) 0.114(4) Uani 0.627(11) 1 d . U P B 1
H40A H 0.3747 0.7092 0.5131 0.171 Uiso 0.627(11) 1 calc R . P B 1
H40B H 0.4098 0.7871 0.4740 0.171 Uiso 0.627(11) 1 calc R . P B 1
H40C H 0.3456 0.7392 0.4041 0.171 Uiso 0.627(11) 1 calc R . P B 1
C38B C 0.3977(13) 0.6277(15) 0.4226(19) 0.109(5) Uani 0.373(11) 1 d . U P B 2
H38D H 0.4233 0.5778 0.4328 0.164 Uiso 0.373(11) 1 calc R . P B 2
H38E H 0.3682 0.6401 0.4795 0.164 Uiso 0.373(11) 1 calc R . P B 2
H38F H 0.3602 0.6265 0.3624 0.164 Uiso 0.373(11) 1 calc R . P B 2
C39B C 0.4259(13) 0.7697(10) 0.3953(17) 0.108(5) Uani 0.373(11) 1 d . U P B 2
H39D H 0.3824 0.7677 0.3413 0.162 Uiso 0.373(11) 1 calc R . P B 2
H39E H 0.4042 0.7866 0.4561 0.162 Uiso 0.373(11) 1 calc R . P B 2
H39F H 0.4672 0.8055 0.3781 0.162 Uiso 0.373(11) 1 calc R . P B 2
C40B C 0.5054(12) 0.6747(16) 0.3105(11) 0.110(5) Uani 0.373(11) 1 d . U P B 2
H40D H 0.5313 0.6246 0.3134 0.165 Uiso 0.373(11) 1 calc R . P B 2
H40E H 0.4644 0.6765 0.2537 0.165 Uiso 0.373(11) 1 calc R . P B 2
H40F H 0.5459 0.7141 0.3032 0.165 Uiso 0.373(11) 1 calc R . P B 2
N1 N 0.80630(18) 0.67173(17) 0.9027(2) 0.0448(8) Uani 1 1 d . . . . .
N2 N 0.71585(18) 0.68364(16) 0.7417(2) 0.0450(8) Uani 1 1 d . . . . .
C43 C 0.0856(16) 0.7732(13) 1.0213(12) 0.62(2) Uiso 1 1 d D . . . .
H43A H 0.0471 0.7755 1.0722 0.743 Uiso 1 1 calc R . . . .
H43B H 0.1334 0.8046 1.0427 0.743 Uiso 1 1 calc R . . . .
C41 C 0.1256(11) 0.8095(10) 0.8620(13) 0.371(11) Uiso 1 1 d D . . . .
H41A H 0.1126 0.8380 0.7995 0.446 Uiso 1 1 calc R . . . .
H41B H 0.1681 0.8370 0.9036 0.446 Uiso 1 1 calc R . . . .
C42 C 0.0466(5) 0.7976(5) 0.9198(7) 0.161(3) Uiso 1 1 d D . . . .
H42A H 0.0157 0.8454 0.9236 0.193 Uiso 1 1 calc R . . . .
H42B H 0.0110 0.7574 0.8888 0.193 Uiso 1 1 calc R . . . .
C44 C 0.1100(12) 0.6870(8) 0.9983(14) 0.365(10) Uiso 1 1 d D . . . .
H44A H 0.1224 0.6575 1.0601 0.437 Uiso 1 1 calc R . . . .
H44B H 0.0667 0.6609 0.9561 0.437 Uiso 1 1 calc R . . . .
C46 C 0.1505(14) 0.7314(13) 0.8424(14) 0.508(18) Uiso 1 1 d D . . . .
H46A H 0.1934 0.7311 0.7970 0.610 Uiso 1 1 calc R . . . .
H46B H 0.1043 0.7013 0.8121 0.610 Uiso 1 1 calc R . . . .
C45 C 0.1822(12) 0.6976(11) 0.9456(16) 0.399(13) Uiso 1 1 d D . . . .
H45A H 0.2098 0.6484 0.9377 0.479 Uiso 1 1 calc R . . . .
H45B H 0.2204 0.7332 0.9821 0.479 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.635(6) . ?
B1 C7 1.620(6) . ?
B1 N1 1.611(5) . ?
B1 N2 1.561(5) . ?
C1 C2 1.388(5) . ?
C1 C6 1.391(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.355(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.343(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(6) . ?
C7 C12 1.381(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.346(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.394(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(5) . ?
C13 C18 1.380(5) . ?
C13 N1 1.437(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(6) . ?
C18 C19 1.500(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.490(5) . ?
C20 C21 1.428(5) . ?
C20 N1 1.320(4) . ?
C21 C22 1.404(5) . ?
C21 C26 1.387(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(5) . ?
C24 C23 1.406(5) . ?
C25 C26 1.417(5) . ?
C25 C28 1.444(5) . ?
C26 N2 1.353(4) . ?
C27 C28 1.398(5) . ?
C27 C32 1.386(5) . ?
C27 N2 1.415(5) . ?
C28 C29 1.398(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.379(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(5) . ?
C31 C30 1.408(5) . ?
C32 H32 0.9300 . ?
C23 C33 1.530(6) . ?
C33 C34A 1.531(8) . ?
C33 C35A 1.494(9) . ?
C33 C36A 1.555(9) . ?
C33 C34B 1.45(2) . ?
C33 C35B 1.51(2) . ?
C33 C36B 1.55(2) . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35C 0.9600 . ?
C36A H36A 0.9600 . ?
C36A H36B 0.9600 . ?
C36A H36C 0.9600 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C30 C37 1.522(5) . ?
C37 C38A 1.440(11) . ?
C37 C39A 1.547(12) . ?
C37 C40A 1.580(11) . ?
C37 C38B 1.53(2) . ?
C37 C39B 1.520(17) . ?
C37 C40B 1.590(17) . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9600 . ?
C38A H38C 0.9600 . ?
C39A H39A 0.9600 . ?
C39A H39B 0.9600 . ?
C39A H39C 0.9600 . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?
C39B H39D 0.9600 . ?
C39B H39E 0.9600 . ?
C39B H39F 0.9600 . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C42 1.495(16) . ?
C43 C44 1.574(17) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.582(14) . ?
C41 C46 1.436(17) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.444(15) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C45 1.534(16) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?

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
C7 B1 C1 116.4(3) . . ?
N1 B1 C1 108.5(3) . . ?
N1 B1 C7 108.4(3) . . ?
N2 B1 C1 109.8(3) . . ?
N2 B1 C7 109.5(3) . . ?
N2 B1 N1 103.5(3) . . ?
C2 C1 B1 122.4(3) . . ?
C2 C1 C6 115.2(4) . . ?
C6 C1 B1 122.3(4) . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 121.7(4) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(4) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 118.8 . . ?
C5 C6 C1 122.4(4) . . ?
C5 C6 H6 118.8 . . ?
C8 C7 B1 126.5(4) . . ?
C12 C7 B1 117.5(4) . . ?
C12 C7 C8 116.0(4) . . ?
C7 C8 H8 118.7 . . ?
C7 C8 C9 122.5(5) . . ?
C9 C8 H8 118.7 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.1(5) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(5) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 121.7(5) . . ?
C7 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C18 122.0(4) . . ?
C14 C13 N1 128.4(3) . . ?
C18 C13 N1 109.5(3) . . ?
C13 C14 H14 121.4 . . ?
C13 C14 C15 117.2(4) . . ?
C15 C14 H14 121.4 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.3(5) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.8(4) . . ?
C18 C17 H17 120.6 . . ?
C13 C18 C19 108.0(3) . . ?
C17 C18 C13 119.9(4) . . ?
C17 C18 C19 132.1(4) . . ?
C18 C19 H19A 111.4 . . ?
C18 C19 H19B 111.4 . . ?
H19A C19 H19B 109.2 . . ?
C20 C19 C18 102.1(3) . . ?
C20 C19 H19A 111.4 . . ?
C20 C19 H19B 111.4 . . ?
C21 C20 C19 127.1(3) . . ?
N1 C20 C19 111.5(3) . . ?
N1 C20 C21 121.4(3) . . ?
C22 C21 C20 125.6(3) . . ?
C26 C21 C20 116.3(3) . . ?
C26 C21 C22 118.0(3) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 C21 122.4(3) . . ?
C23 C22 H22 118.8 . . ?
C25 C24 H24 119.1 . . ?
C25 C24 C23 121.9(4) . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 118.8(3) . . ?
C24 C25 C28 136.3(4) . . ?
C26 C25 C28 104.7(3) . . ?
C21 C26 C25 121.1(3) . . ?
N2 C26 C21 126.2(3) . . ?
N2 C26 C25 112.5(3) . . ?
C28 C27 N2 110.1(3) . . ?
C32 C27 C28 120.5(3) . . ?
C32 C27 N2 129.3(3) . . ?
C27 C28 C25 106.8(3) . . ?
C29 C28 C25 132.8(3) . . ?
C29 C28 C27 120.0(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(3) . . ?
C30 C29 H29 119.4 . . ?
C32 C31 H31 118.0 . . ?
C32 C31 C30 124.0(4) . . ?
C30 C31 H31 118.0 . . ?
C27 C32 H32 121.2 . . ?
C31 C32 C27 117.6(4) . . ?
C31 C32 H32 121.2 . . ?
C22 C23 C24 117.7(4) . . ?
C22 C23 C33 122.4(3) . . ?
C24 C23 C33 119.9(3) . . ?
C23 C33 C34A 113.2(4) . . ?
C23 C33 C36A 108.9(4) . . ?
C23 C33 C36B 106.4(8) . . ?
C34A C33 C36A 104.6(5) . . ?
C35A C33 C23 111.3(5) . . ?
C35A C33 C34A 111.1(6) . . ?
C35A C33 C36A 107.4(6) . . ?
C34B C33 C23 113.8(10) . . ?
C34B C33 C35B 118.8(15) . . ?
C34B C33 C36B 105.0(14) . . ?
C35B C33 C23 109.3(9) . . ?
C35B C33 C36B 102.1(14) . . ?
C33 C34A H34A 109.5 . . ?
C33 C34A H34B 109.5 . . ?
C33 C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33 C35A H35A 109.5 . . ?
C33 C35A H35B 109.5 . . ?
C33 C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C33 C36A H36A 109.5 . . ?
C33 C36A H36B 109.5 . . ?
C33 C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C33 C34B H34D 109.5 . . ?
C33 C34B H34E 109.5 . . ?
C33 C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33 C35B H35D 109.5 . . ?
C33 C35B H35E 109.5 . . ?
C33 C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C33 C36B H36D 109.5 . . ?
C33 C36B H36E 109.5 . . ?
C33 C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C29 C30 C31 116.6(3) . . ?
C29 C30 C37 121.4(3) . . ?
C31 C30 C37 122.0(3) . . ?
C30 C37 C39A 113.0(5) . . ?
C30 C37 C40A 107.1(5) . . ?
C30 C37 C38B 112.3(9) . . ?
C30 C37 C40B 104.8(7) . . ?
C38A C37 C30 112.5(5) . . ?
C38A C37 C39A 111.9(7) . . ?
C38A C37 C40A 107.1(8) . . ?
C39A C37 C40A 104.7(7) . . ?
C38B C37 C40B 109.7(12) . . ?
C39B C37 C30 114.7(7) . . ?
C39B C37 C38B 111.5(12) . . ?
C39B C37 C40B 103.1(11) . . ?
C37 C38A H38A 109.5 . . ?
C37 C38A H38B 109.5 . . ?
C37 C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37 C39A H39A 109.5 . . ?
C37 C39A H39B 109.5 . . ?
C37 C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37 C40A H40A 109.5 . . ?
C37 C40A H40B 109.5 . . ?
C37 C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37 C39B H39D 109.5 . . ?
C37 C39B H39E 109.5 . . ?
C37 C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37 C40B H40D 109.5 . . ?
C37 C40B H40E 109.5 . . ?
C37 C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C13 N1 B1 123.6(3) . . ?
C20 N1 B1 127.6(3) . . ?
C20 N1 C13 108.8(3) . . ?
C26 N2 B1 123.5(3) . . ?
C26 N2 C27 105.8(3) . . ?
C27 N2 B1 130.7(3) . . ?
H43A C43 H43B 109.4 . . ?
C42 C43 H43A 111.7 . . ?
C42 C43 H43B 111.7 . . ?
C42 C43 C44 100.5(12) . . ?
C44 C43 H43A 111.7 . . ?
C44 C43 H43B 111.7 . . ?
H41A C41 H41B 109.1 . . ?
C42 C41 H41A 111.1 . . ?
C42 C41 H41B 111.1 . . ?
C46 C41 H41A 111.1 . . ?
C46 C41 H41B 111.1 . . ?
C46 C41 C42 103.1(12) . . ?
C43 C42 C41 100.3(10) . . ?
C43 C42 H42A 111.7 . . ?
C43 C42 H42B 111.7 . . ?
C41 C42 H42A 111.7 . . ?
C41 C42 H42B 111.7 . . ?
H42A C42 H42B 109.5 . . ?
C43 C44 H44A 111.3 . . ?
C43 C44 H44B 111.3 . . ?
H44A C44 H44B 109.2 . . ?
C45 C44 C43 102.1(12) . . ?
C45 C44 H44A 111.3 . . ?
C45 C44 H44B 111.3 . . ?
C41 C46 H46A 110.6 . . ?
C41 C46 H46B 110.6 . . ?
C41 C46 C45 105.6(13) . . ?
H46A C46 H46B 108.7 . . ?
C45 C46 H46A 110.6 . . ?
C45 C46 H46B 110.6 . . ?
C44 C45 C46 105.1(13) . . ?
C44 C45 H45A 110.7 . . ?
C44 C45 H45B 110.7 . . ?
C46 C45 H45A 110.7 . . ?
C46 C45 H45B 110.7 . . ?
H45A C45 H45B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 C1 C2 C3 -176.0(4) . . . . ?
B1 C1 C6 C5 175.3(4) . . . . ?
B1 C7 C8 C9 -179.0(4) . . . . ?
B1 C7 C12 C11 178.5(4) . . . . ?
C1 B1 C7 C8 11.5(5) . . . . ?
C1 B1 C7 C12 -167.6(3) . . . . ?
C1 B1 N1 C13 -71.1(4) . . . . ?
C1 B1 N1 C20 109.6(4) . . . . ?
C1 B1 N2 C26 -102.1(4) . . . . ?
C1 B1 N2 C27 75.7(5) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C2 C1 C6 C5 -1.3(6) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 C6 -0.9(8) . . . . ?
C4 C5 C6 C1 1.5(7) . . . . ?
C6 C1 C2 C3 0.6(6) . . . . ?
C7 B1 C1 C2 -135.9(4) . . . . ?
C7 B1 C1 C6 47.7(5) . . . . ?
C7 B1 N1 C13 56.1(4) . . . . ?
C7 B1 N1 C20 -123.1(4) . . . . ?
C7 B1 N2 C26 128.9(3) . . . . ?
C7 B1 N2 C27 -53.3(5) . . . . ?
C7 C8 C9 C10 0.3(7) . . . . ?
C8 C7 C12 C11 -0.8(6) . . . . ?
C8 C9 C10 C11 -0.3(8) . . . . ?
C9 C10 C11 C12 -0.3(8) . . . . ?
C10 C11 C12 C7 0.8(7) . . . . ?
C12 C7 C8 C9 0.2(6) . . . . ?
C13 C14 C15 C16 1.6(7) . . . . ?
C13 C18 C19 C20 -1.7(4) . . . . ?
C14 C13 C18 C17 -1.2(6) . . . . ?
C14 C13 C18 C19 177.0(4) . . . . ?
C14 C13 N1 B1 6.4(6) . . . . ?
C14 C13 N1 C20 -174.2(4) . . . . ?
C14 C15 C16 C17 -2.7(8) . . . . ?
C15 C16 C17 C18 1.7(8) . . . . ?
C16 C17 C18 C13 0.1(7) . . . . ?
C16 C17 C18 C19 -177.4(4) . . . . ?
C17 C18 C19 C20 176.1(5) . . . . ?
C18 C13 C14 C15 0.3(6) . . . . ?
C18 C13 N1 B1 -175.9(3) . . . . ?
C18 C13 N1 C20 3.4(4) . . . . ?
C18 C19 C20 C21 -178.5(3) . . . . ?
C18 C19 C20 N1 3.9(4) . . . . ?
C19 C20 C21 C22 6.4(6) . . . . ?
C19 C20 C21 C26 -169.6(4) . . . . ?
C19 C20 N1 B1 174.7(3) . . . . ?
C19 C20 N1 C13 -4.6(4) . . . . ?
C20 C21 C22 C23 -175.8(4) . . . . ?
C20 C21 C26 C25 173.4(3) . . . . ?
C20 C21 C26 N2 -0.8(5) . . . . ?
C21 C20 N1 B1 -3.0(5) . . . . ?
C21 C20 N1 C13 177.7(3) . . . . ?
C21 C22 C23 C24 1.7(6) . . . . ?
C21 C22 C23 C33 -179.4(4) . . . . ?
C21 C26 N2 B1 -11.3(6) . . . . ?
C21 C26 N2 C27 170.5(3) . . . . ?
C22 C21 C26 C25 -2.9(5) . . . . ?
C22 C21 C26 N2 -177.1(3) . . . . ?
C22 C23 C33 C34A 1.2(7) . . . . ?
C22 C23 C33 C35A 127.1(6) . . . . ?
C22 C23 C33 C36A -114.6(5) . . . . ?
C22 C23 C33 C34B 167.4(14) . . . . ?
C22 C23 C33 C35B -57.3(13) . . . . ?
C22 C23 C33 C36B 52.2(12) . . . . ?
C24 C25 C26 C21 3.9(5) . . . . ?
C24 C25 C26 N2 178.8(3) . . . . ?
C24 C25 C28 C27 -175.3(4) . . . . ?
C24 C25 C28 C29 -2.4(8) . . . . ?
C24 C23 C33 C34A -179.8(6) . . . . ?
C24 C23 C33 C35A -54.0(7) . . . . ?
C24 C23 C33 C36A 64.3(6) . . . . ?
C24 C23 C33 C34B -13.7(15) . . . . ?
C24 C23 C33 C35B 121.6(12) . . . . ?
C24 C23 C33 C36B -128.8(11) . . . . ?
C25 C24 C23 C22 -0.7(6) . . . . ?
C25 C24 C23 C33 -179.6(4) . . . . ?
C25 C26 N2 B1 174.2(3) . . . . ?
C25 C26 N2 C27 -4.1(4) . . . . ?
C25 C28 C29 C30 -172.4(4) . . . . ?
C26 C21 C22 C23 0.1(6) . . . . ?
C26 C25 C28 C27 -0.8(4) . . . . ?
C26 C25 C28 C29 172.1(4) . . . . ?
C27 C28 C29 C30 -0.3(6) . . . . ?
C28 C25 C26 C21 -171.7(3) . . . . ?
C28 C25 C26 N2 3.1(4) . . . . ?
C28 C27 C32 C31 -1.6(6) . . . . ?
C28 C27 N2 B1 -174.6(3) . . . . ?
C28 C27 N2 C26 3.4(4) . . . . ?
C28 C29 C30 C31 -1.2(6) . . . . ?
C28 C29 C30 C37 177.3(4) . . . . ?
C29 C30 C37 C38A 58.5(9) . . . . ?
C29 C30 C37 C39A -173.6(7) . . . . ?
C29 C30 C37 C40A -58.9(8) . . . . ?
C29 C30 C37 C38B -140.4(12) . . . . ?
C29 C30 C37 C39B -11.7(13) . . . . ?
C29 C30 C37 C40B 100.5(11) . . . . ?
C31 C30 C37 C38A -123.0(9) . . . . ?
C31 C30 C37 C39A 4.8(8) . . . . ?
C31 C30 C37 C40A 119.6(7) . . . . ?
C31 C30 C37 C38B 38.0(12) . . . . ?
C31 C30 C37 C39B 166.7(12) . . . . ?
C31 C30 C37 C40B -81.0(11) . . . . ?
C32 C27 C28 C25 175.7(3) . . . . ?
C32 C27 C28 C29 1.7(6) . . . . ?
C32 C27 N2 B1 8.4(6) . . . . ?
C32 C27 N2 C26 -173.6(4) . . . . ?
C32 C31 C30 C29 1.3(6) . . . . ?
C32 C31 C30 C37 -177.2(4) . . . . ?
C23 C24 C25 C26 -2.0(6) . . . . ?
C23 C24 C25 C28 171.9(4) . . . . ?
C30 C31 C32 C27 0.1(6) . . . . ?
N1 B1 C1 C2 -13.5(5) . . . . ?
N1 B1 C1 C6 170.2(3) . . . . ?
N1 B1 C7 C8 -111.0(4) . . . . ?
N1 B1 C7 C12 69.8(4) . . . . ?
N1 B1 N2 C26 13.6(4) . . . . ?
N1 B1 N2 C27 -168.7(3) . . . . ?
N1 C13 C14 C15 177.6(4) . . . . ?
N1 C13 C18 C17 -179.0(4) . . . . ?
N1 C13 C18 C19 -0.9(4) . . . . ?
N1 C20 C21 C22 -176.3(3) . . . . ?
N1 C20 C21 C26 7.7(5) . . . . ?
N2 B1 C1 C2 99.0(4) . . . . ?
N2 B1 C1 C6 -77.4(4) . . . . ?
N2 B1 C7 C8 136.8(4) . . . . ?
N2 B1 C7 C12 -42.4(4) . . . . ?
N2 B1 N1 C13 172.2(3) . . . . ?
N2 B1 N1 C20 -7.0(5) . . . . ?
N2 C27 C28 C25 -1.6(4) . . . . ?
N2 C27 C28 C29 -175.6(3) . . . . ?
N2 C27 C32 C31 175.1(4) . . . . ?
C43 C44 C45 C46 -71.0(17) . . . . ?
C41 C46 C45 C44 71(2) . . . . ?
C42 C43 C44 C45 77.1(17) . . . . ?
C42 C41 C46 C45 -69.8(19) . . . . ?
C44 C43 C42 C41 -75.6(14) . . . . ?
C46 C41 C42 C43 75.3(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
