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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_20231203_nx_140k_0m
_database_code_depnum_ccdc_archive 'CCDC 2412181'
loop_
_audit_author_name
_audit_author_address
'Zhang Yuchen'
;Ningxia University
China
;
_audit_update_record             
;
2025-02-10 deposited with the CCDC.	2025-09-11 downloaded from the CCDC.
;
_audit_creation_date             2025-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H11 N2, C24 H20 B'
_chemical_formula_sum            'C36 H31 B N2'
_chemical_formula_weight         502.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4237(12)
_cell_length_b                   10.4916(12)
_cell_length_c                   23.340(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.622(8)
_cell_angle_gamma                90
_cell_volume                     2740.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1152
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      64.33
_cell_measurement_theta_min      3.87
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5841
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1209 before and 0.0682 after correction.
The Ratio of minimum to maximum transmission is 0.7756.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15965
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.384
_diffrn_reflns_theta_min         3.867
_diffrn_ambient_temperature      140.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2669
_reflns_number_total             4955
_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       ZC5-1-CIF
_computing_data_collection       ?
_computing_data_reduction        ZC5-1-CIF
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0072(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         4955
_refine_ls_number_restraints     415
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      0.990
_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)+(0.1112P)²+1.6006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.2358
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
N2 \\sim N1 \\sim C25 \\sim C29 \\sim C25A \\sim C29A \\sim C26 \\sim C28 \\sim
C26A \\sim C28A \\sim C27 \\sim C27A \\sim C30 \\sim C30A \\sim C31 \\sim C31A
\\sim C32 \\sim C32A \\sim C33 \\sim C36 \\sim C33A \\sim C36A \\sim C34 \\sim
C35 \\sim C34A \\sim C35A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
3. Same fragment restrains
{C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A} sigma
for 1-2: 0.01, 1-3: 0.04
as in
{C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36}
4. Others
 Sof(H2B)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(C28A)=
 Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=
 Sof(C32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=
 Sof(C36A)=Sof(H36A)=1-FVAR(1)
 Sof(H2A)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(C28)=Sof(H28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(C33)=
 Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2A), N2(H2B), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36), C25A(H25A), C26A(H26A), C28A(H28A),
 C29A(H29A), C30A(H30A), C31A(H31A), C33A(H33A), C34A(H34A), C35A(H35A),
 C36A(H36A), 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), C18(H18), C20(H20),
  C21(H21), C22(H22), C23(H23), C24(H24)
;
_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
N1 N 0.1383(2) 0.1941(3) 0.43922(13) 0.0398(7) Uani 1 1 d . U . . .
N2 N 0.5283(3) 0.2779(3) 0.82698(14) 0.0415(7) Uani 1 1 d . U . . .
H2A H 0.554286 0.285608 0.864965 0.050 Uiso 0.500(6) 1 calc R U P A 1
H2B H 0.566344 0.300643 0.862119 0.050 Uiso 0.500(6) 1 calc R U P A 2
C25 C 0.2257(18) 0.280(2) 0.4638(5) 0.037(2) Uani 0.500(6) 1 d D U P A 1
H25 H 0.246146 0.346209 0.439763 0.044 Uiso 0.500(6) 1 calc R U P A 1
C26 C 0.2841(12) 0.2753(11) 0.5207(5) 0.037(2) Uani 0.500(6) 1 d D U P A 1
H26 H 0.345051 0.335068 0.535626 0.044 Uiso 0.500(6) 1 calc R U P A 1
C27 C 0.2526(8) 0.1813(9) 0.5564(3) 0.0350(18) Uani 0.500(6) 1 d D U P A 1
C28 C 0.1652(9) 0.0937(11) 0.5318(5) 0.037(2) Uani 0.500(6) 1 d D U P A 1
H28 H 0.140688 0.028929 0.555224 0.045 Uiso 0.500(6) 1 calc R U P A 1
C29 C 0.1134(17) 0.1020(19) 0.4718(6) 0.038(2) Uani 0.500(6) 1 d D U P A 1
H29 H 0.058507 0.038074 0.454677 0.045 Uiso 0.500(6) 1 calc R U P A 1
C30 C 0.3062(6) 0.1770(7) 0.6197(3) 0.0396(16) Uani 0.500(6) 1 d D U P A 1
H30 H 0.267423 0.124388 0.643325 0.047 Uiso 0.500(6) 1 calc R U P A 1
C31 C 0.4027(6) 0.2391(7) 0.6467(3) 0.0412(16) Uani 0.500(6) 1 d D U P A 1
H31 H 0.447582 0.283193 0.622850 0.049 Uiso 0.500(6) 1 calc R U P A 1
C32 C 0.4457(9) 0.2458(9) 0.7092(3) 0.0395(18) Uani 0.500(6) 1 d D U P A 1
C33 C 0.5581(9) 0.2964(11) 0.7316(5) 0.0367(19) Uani 0.500(6) 1 d D U P A 1
H33 H 0.609451 0.321685 0.706310 0.044 Uiso 0.500(6) 1 calc R U P A 1
C34 C 0.5943(13) 0.3095(15) 0.7936(4) 0.034(2) Uani 0.500(6) 1 d D U P A 1
H34 H 0.671143 0.343302 0.809517 0.041 Uiso 0.500(6) 1 calc R U P A 1
C35 C 0.4121(13) 0.2298(19) 0.8058(5) 0.040(2) Uani 0.500(6) 1 d D U P A 1
H35 H 0.361752 0.208862 0.832245 0.048 Uiso 0.500(6) 1 calc R U P A 1
C36 C 0.3741(11) 0.2141(11) 0.7487(5) 0.041(2) Uani 0.500(6) 1 d D U P A 1
H36 H 0.296493 0.180499 0.734515 0.049 Uiso 0.500(6) 1 calc R U P A 1
C25A C 0.1266(17) 0.1143(18) 0.4844(6) 0.038(2) Uani 0.500(6) 1 d D U P A 2
H25A H 0.065320 0.051675 0.477414 0.046 Uiso 0.500(6) 1 calc R U P A 2
C26A C 0.1978(9) 0.1201(11) 0.5386(5) 0.0358(19) Uani 0.500(6) 1 d D U P A 2
H26A H 0.188356 0.060811 0.568045 0.043 Uiso 0.500(6) 1 calc R U P A 2
C27A C 0.2842(8) 0.2143(9) 0.5498(3) 0.0359(18) Uani 0.500(6) 1 d D U P A 2
C28A C 0.2929(12) 0.3000(12) 0.5053(4) 0.038(2) Uani 0.500(6) 1 d D U P A 2
H28A H 0.348607 0.368282 0.512386 0.046 Uiso 0.500(6) 1 calc R U P A 2
C29A C 0.2190(19) 0.285(2) 0.4499(6) 0.039(2) Uani 0.500(6) 1 d D U P A 2
H29A H 0.227447 0.341969 0.419309 0.047 Uiso 0.500(6) 1 calc R U P A 2
C30A C 0.3612(7) 0.2318(7) 0.6084(3) 0.0387(16) Uani 0.500(6) 1 d D U P A 2
H30A H 0.429822 0.284134 0.610386 0.046 Uiso 0.500(6) 1 calc R U P A 2
C31A C 0.3446(7) 0.1823(7) 0.6583(3) 0.0421(16) Uani 0.500(6) 1 d D U P A 2
H31A H 0.282726 0.120966 0.656321 0.050 Uiso 0.500(6) 1 calc R U P A 2
C32A C 0.4130(8) 0.2140(9) 0.7156(3) 0.0386(18) Uani 0.500(6) 1 d D U P A 2
C33A C 0.3627(11) 0.1895(12) 0.7637(5) 0.041(2) Uani 0.500(6) 1 d D U P A 2
H33A H 0.286835 0.149272 0.758772 0.050 Uiso 0.500(6) 1 calc R U P A 2
C34A C 0.4255(13) 0.2250(18) 0.8206(5) 0.037(2) Uani 0.500(6) 1 d D U P A 2
H34A H 0.391117 0.209279 0.853712 0.045 Uiso 0.500(6) 1 calc R U P A 2
C35A C 0.5827(13) 0.3008(15) 0.7769(4) 0.035(2) Uani 0.500(6) 1 d D U P A 2
H35A H 0.659684 0.338573 0.782262 0.042 Uiso 0.500(6) 1 calc R U P A 2
C36A C 0.5252(10) 0.2693(10) 0.7240(5) 0.037(2) Uani 0.500(6) 1 d D U P A 2
H36A H 0.561105 0.284717 0.691325 0.045 Uiso 0.500(6) 1 calc R U P A 2
C1 C 0.5354(3) 0.2736(3) 0.28277(17) 0.0395(8) Uani 1 1 d . . . . .
C2 C 0.5003(3) 0.3667(4) 0.24046(19) 0.0489(10) Uani 1 1 d . . . . .
H2 H 0.467693 0.443679 0.251886 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5101(4) 0.3534(4) 0.18195(18) 0.0517(10) Uani 1 1 d . . . . .
H3 H 0.485130 0.420269 0.154792 0.062 Uiso 1 1 calc R U . . .
C4 C 0.5564(3) 0.2425(4) 0.1642(2) 0.0536(10) Uani 1 1 d . . . . .
H4 H 0.560485 0.230685 0.124252 0.064 Uiso 1 1 calc R U . . .
C5 C 0.5968(4) 0.1488(4) 0.20452(19) 0.0510(10) Uani 1 1 d . . . . .
H5 H 0.631529 0.073411 0.192804 0.061 Uiso 1 1 calc R U . . .
C6 C 0.5867(3) 0.1645(4) 0.26246(18) 0.0451(9) Uani 1 1 d . . . . .
H6 H 0.615704 0.098772 0.289622 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6519(3) 0.3064(3) 0.39135(17) 0.0390(8) Uani 1 1 d . . . . .
C8 C 0.7106(3) 0.4235(3) 0.38785(19) 0.0444(9) Uani 1 1 d . . . . .
H8 H 0.672949 0.485368 0.360515 0.053 Uiso 1 1 calc R U . . .
C9 C 0.8209(3) 0.4525(4) 0.42249(19) 0.0470(10) Uani 1 1 d . . . . .
H9 H 0.856666 0.532975 0.418569 0.056 Uiso 1 1 calc R U . . .
C10 C 0.8791(3) 0.3652(4) 0.46266(19) 0.0487(10) Uani 1 1 d . . . . .
H10 H 0.954084 0.385217 0.486942 0.058 Uiso 1 1 calc R U . . .
C11 C 0.8260(3) 0.2484(4) 0.4667(2) 0.0508(10) Uani 1 1 d . . . . .
H11 H 0.865379 0.186912 0.493716 0.061 Uiso 1 1 calc R U . . .
C12 C 0.7157(3) 0.2193(3) 0.43187(18) 0.0427(9) Uani 1 1 d . . . . .
H12 H 0.682122 0.137588 0.435511 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4267(3) 0.3976(3) 0.36129(17) 0.0378(8) Uani 1 1 d . . . . .
C14 C 0.4472(3) 0.4783(3) 0.41079(17) 0.0396(8) Uani 1 1 d . . . . .
H14 H 0.521006 0.471020 0.437926 0.048 Uiso 1 1 calc R U . . .
C15 C 0.3647(3) 0.5678(3) 0.42168(18) 0.0441(9) Uani 1 1 d . . . . .
H15 H 0.382648 0.619719 0.455653 0.053 Uiso 1 1 calc R U . . .
C16 C 0.2559(3) 0.5813(3) 0.38287(19) 0.0471(10) Uani 1 1 d . . . . .
H16 H 0.199547 0.643336 0.389527 0.056 Uiso 1 1 calc R U . . .
C17 C 0.2309(3) 0.5017(4) 0.33379(18) 0.0455(9) Uani 1 1 d . . . . .
H17 H 0.156375 0.508540 0.307171 0.055 Uiso 1 1 calc R U . . .
C18 C 0.3150(3) 0.4123(3) 0.32384(17) 0.0414(9) Uani 1 1 d . . . . .
H18 H 0.295804 0.359264 0.290283 0.050 Uiso 1 1 calc R U . . .
C19 C 0.4534(3) 0.1517(3) 0.36814(16) 0.0358(8) Uani 1 1 d . . . . .
C20 C 0.4483(3) 0.1237(3) 0.42632(16) 0.0392(8) Uani 1 1 d . . . . .
H20 H 0.488619 0.178800 0.456152 0.047 Uiso 1 1 calc R U . . .
C21 C 0.3871(3) 0.0192(3) 0.44275(19) 0.0463(9) Uani 1 1 d . . . . .
H21 H 0.387471 0.003658 0.482883 0.056 Uiso 1 1 calc R U . . .
C22 C 0.3256(3) -0.0619(3) 0.40012(19) 0.0467(10) Uani 1 1 d . . . . .
H22 H 0.284364 -0.134030 0.410651 0.056 Uiso 1 1 calc R U . . .
C23 C 0.3254(3) -0.0359(4) 0.34246(19) 0.0474(9) Uani 1 1 d . . . . .
H23 H 0.281868 -0.089053 0.312662 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3887(3) 0.0675(4) 0.32760(18) 0.0448(9) Uani 1 1 d . . . . .
H24 H 0.387781 0.081930 0.287335 0.054 Uiso 1 1 calc R U . . .
B1 B 0.5189(3) 0.2825(4) 0.3507(2) 0.0387(9) 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
N1 C25 1.382(18) . ?
N1 C29 1.296(17) . ?
N1 C25A 1.374(17) . ?
N1 C29A 1.315(18) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N2 C34 1.233(15) . ?
N2 C35 1.413(15) . ?
N2 C34A 1.280(16) . ?
N2 C35A 1.449(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.362(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(10) . ?
C27 C28 1.393(9) . ?
C27 C30 1.482(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.408(12) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.327(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.443(8) . ?
C32 C33 1.390(9) . ?
C32 C36 1.391(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.430(11) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.327(11) . ?
C36 H36 0.9500 . ?
C25A H25A 0.9500 . ?
C25A C26A 1.360(12) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.384(10) . ?
C27A C28A 1.394(9) . ?
C27A C30A 1.481(8) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.404(12) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.324(8) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.445(8) . ?
C32A C33A 1.383(10) . ?
C32A C36A 1.384(11) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.426(11) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C35A C36A 1.320(11) . ?
C36A H36A 0.9500 . ?
C1 C2 1.389(5) . ?
C1 C6 1.411(5) . ?
C1 B1 1.637(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.411(5) . ?
C7 C12 1.408(5) . ?
C7 B1 1.640(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.413(5) . ?
C13 C18 1.402(5) . ?
C13 B1 1.653(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.400(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.402(5) . ?
C19 C24 1.393(5) . ?
C19 B1 1.653(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(6) . ?
C24 H24 0.9500 . ?

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
C29 N1 C25 118.0(7) . . ?
C29A N1 C25A 118.0(7) . . ?
C34 N2 H2A 119.1 . . ?
C34 N2 C35 121.7(7) . . ?
C35 N2 H2A 119.1 . . ?
C34A N2 H2B 119.7 . . ?
C34A N2 C35A 120.6(7) . . ?
C35A N2 H2B 119.7 . . ?
N1 C25 H25 118.3 . . ?
C26 C25 N1 123.4(12) . . ?
C26 C25 H25 118.3 . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.6(11) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 C28 118.2(7) . . ?
C26 C27 C30 121.1(8) . . ?
C28 C27 C30 120.6(8) . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.5(11) . . ?
C29 C28 H28 120.3 . . ?
N1 C29 C28 122.1(12) . . ?
N1 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C27 C30 H30 116.7 . . ?
C31 C30 C27 126.6(7) . . ?
C31 C30 H30 116.7 . . ?
C30 C31 H31 117.1 . . ?
C30 C31 C32 125.9(8) . . ?
C32 C31 H31 117.1 . . ?
C33 C32 C31 119.9(9) . . ?
C33 C32 C36 117.6(8) . . ?
C36 C32 C31 122.2(8) . . ?
C32 C33 H33 120.8 . . ?
C32 C33 C34 118.3(11) . . ?
C34 C33 H33 120.8 . . ?
N2 C34 C33 121.6(11) . . ?
N2 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
N2 C35 H35 120.3 . . ?
C36 C35 N2 119.3(11) . . ?
C36 C35 H35 120.3 . . ?
C32 C36 H36 119.3 . . ?
C35 C36 C32 121.3(11) . . ?
C35 C36 H36 119.3 . . ?
N1 C25A H25A 118.2 . . ?
C26A C25A N1 123.6(12) . . ?
C26A C25A H25A 118.2 . . ?
C25A C26A H26A 120.7 . . ?
C25A C26A C27A 118.6(11) . . ?
C27A C26A H26A 120.7 . . ?
C26A C27A C28A 118.3(7) . . ?
C26A C27A C30A 122.2(8) . . ?
C28A C27A C30A 119.3(8) . . ?
C27A C28A H28A 120.2 . . ?
C27A C28A C29A 119.7(11) . . ?
C29A C28A H28A 120.2 . . ?
N1 C29A C28A 121.6(12) . . ?
N1 C29A H29A 119.2 . . ?
C28A C29A H29A 119.2 . . ?
C27A C30A H30A 116.6 . . ?
C31A C30A C27A 126.8(8) . . ?
C31A C30A H30A 116.6 . . ?
C30A C31A H31A 117.4 . . ?
C30A C31A C32A 125.2(8) . . ?
C32A C31A H31A 117.4 . . ?
C33A C32A C31A 118.2(8) . . ?
C33A C32A C36A 119.1(8) . . ?
C36A C32A C31A 122.7(9) . . ?
C32A C33A H33A 120.2 . . ?
C32A C33A C34A 119.6(11) . . ?
C34A C33A H33A 120.2 . . ?
N2 C34A C33A 120.0(11) . . ?
N2 C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
N2 C35A H35A 120.0 . . ?
C36A C35A N2 120.0(11) . . ?
C36A C35A H35A 120.0 . . ?
C32A C36A H36A 119.7 . . ?
C35A C36A C32A 120.6(11) . . ?
C35A C36A H36A 119.7 . . ?
C2 C1 C6 114.3(4) . . ?
C2 C1 B1 125.1(3) . . ?
C6 C1 B1 120.6(3) . . ?
C1 C2 H2 118.1 . . ?
C1 C2 C3 123.7(4) . . ?
C3 C2 H2 118.1 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 118.5 . . ?
C5 C6 C1 123.0(4) . . ?
C5 C6 H6 118.5 . . ?
C8 C7 B1 119.7(3) . . ?
C12 C7 C8 114.6(3) . . ?
C12 C7 B1 125.7(3) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 C7 123.0(4) . . ?
C9 C8 H8 118.5 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.5(4) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 H12 118.8 . . ?
C11 C12 C7 122.5(3) . . ?
C11 C12 H12 118.8 . . ?
C14 C13 B1 123.6(3) . . ?
C18 C13 C14 115.1(3) . . ?
C18 C13 B1 121.0(3) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 C13 123.2(3) . . ?
C15 C14 H14 118.4 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.7(3) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 118.6 . . ?
C17 C18 C13 122.8(4) . . ?
C17 C18 H18 118.6 . . ?
C20 C19 B1 121.5(3) . . ?
C24 C19 C20 113.9(3) . . ?
C24 C19 B1 124.3(3) . . ?
C19 C20 H20 118.2 . . ?
C21 C20 C19 123.5(4) . . ?
C21 C20 H20 118.2 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(4) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 118.0 . . ?
C23 C24 C19 124.0(4) . . ?
C23 C24 H24 118.0 . . ?
C1 B1 C7 107.2(3) . . ?
C1 B1 C13 112.8(3) . . ?
C1 B1 C19 109.7(3) . . ?
C7 B1 C13 110.2(3) . . ?
C7 B1 C19 113.4(3) . . ?
C19 B1 C13 103.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C25 C26 C27 -2(2) . . . . ?
N1 C25A C26A C27A 2(2) . . . . ?
N2 C35 C36 C32 -1(2) . . . . ?
N2 C35A C36A C32A -0.1(18) . . . . ?
C25 N1 C29 C28 5(2) . . . . ?
C25 C26 C27 C28 2.0(17) . . . . ?
C25 C26 C27 C30 -175.3(13) . . . . ?
C26 C27 C28 C29 1.0(17) . . . . ?
C26 C27 C30 C31 -15.1(14) . . . . ?
C27 C28 C29 N1 -5(2) . . . . ?
C27 C30 C31 C32 172.2(9) . . . . ?
C28 C27 C30 C31 167.7(9) . . . . ?
C29 N1 C25 C26 -2(3) . . . . ?
C30 C27 C28 C29 178.3(12) . . . . ?
C30 C31 C32 C33 169.5(9) . . . . ?
C30 C31 C32 C36 -16.6(14) . . . . ?
C31 C32 C33 C34 175.8(10) . . . . ?
C31 C32 C36 C35 -174.9(12) . . . . ?
C32 C33 C34 N2 -0.5(19) . . . . ?
C33 C32 C36 C35 -0.9(17) . . . . ?
C34 N2 C35 C36 2(2) . . . . ?
C35 N2 C34 C33 -1(2) . . . . ?
C36 C32 C33 C34 1.7(15) . . . . ?
C25A N1 C29A C28A 1(2) . . . . ?
C25A C26A C27A C28A 1.0(17) . . . . ?
C25A C26A C27A C30A 176.7(12) . . . . ?
C26A C27A C28A C29A -3.3(18) . . . . ?
C26A C27A C30A C31A -14.4(14) . . . . ?
C27A C28A C29A N1 2(2) . . . . ?
C27A C30A C31A C32A -171.8(9) . . . . ?
C28A C27A C30A C31A 161.3(10) . . . . ?
C29A N1 C25A C26A -4(2) . . . . ?
C30A C27A C28A C29A -179.1(13) . . . . ?
C30A C31A C32A C33A 158.7(9) . . . . ?
C30A C31A C32A C36A -20.3(14) . . . . ?
C31A C32A C33A C34A -177.2(11) . . . . ?
C31A C32A C36A C35A 177.6(11) . . . . ?
C32A C33A C34A N2 -1(2) . . . . ?
C33A C32A C36A C35A -1.4(16) . . . . ?
C34A N2 C35A C36A 1.3(19) . . . . ?
C35A N2 C34A C33A -1(2) . . . . ?
C36A C32A C33A C34A 1.9(16) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C2 C1 C6 C5 -2.6(5) . . . . ?
C2 C1 B1 C7 -107.5(4) . . . . ?
C2 C1 B1 C13 14.0(5) . . . . ?
C2 C1 B1 C19 129.0(4) . . . . ?
C2 C3 C4 C5 -2.7(6) . . . . ?
C3 C4 C5 C6 2.3(6) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
C6 C1 C2 C3 2.2(6) . . . . ?
C6 C1 B1 C7 73.7(4) . . . . ?
C6 C1 B1 C13 -164.8(3) . . . . ?
C6 C1 B1 C19 -49.8(4) . . . . ?
C7 C8 C9 C10 0.3(6) . . . . ?
C8 C7 C12 C11 1.8(6) . . . . ?
C8 C7 B1 C1 68.7(4) . . . . ?
C8 C7 B1 C13 -54.4(5) . . . . ?
C8 C7 B1 C19 -170.1(3) . . . . ?
C8 C9 C10 C11 1.1(6) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C10 C11 C12 C7 -0.7(6) . . . . ?
C12 C7 C8 C9 -1.7(6) . . . . ?
C12 C7 B1 C1 -112.4(4) . . . . ?
C12 C7 B1 C13 124.4(4) . . . . ?
C12 C7 B1 C19 8.8(5) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C14 C13 C18 C17 1.2(5) . . . . ?
C14 C13 B1 C1 -139.0(3) . . . . ?
C14 C13 B1 C7 -19.2(5) . . . . ?
C14 C13 B1 C19 102.4(4) . . . . ?
C14 C15 C16 C17 1.3(6) . . . . ?
C15 C16 C17 C18 -1.1(6) . . . . ?
C16 C17 C18 C13 -0.2(6) . . . . ?
C18 C13 C14 C15 -1.1(5) . . . . ?
C18 C13 B1 C1 48.0(4) . . . . ?
C18 C13 B1 C7 167.7(3) . . . . ?
C18 C13 B1 C19 -70.6(4) . . . . ?
C19 C20 C21 C22 -1.1(5) . . . . ?
C20 C19 C24 C23 -0.7(5) . . . . ?
C20 C19 B1 C1 168.1(3) . . . . ?
C20 C19 B1 C7 48.3(4) . . . . ?
C20 C19 B1 C13 -71.2(4) . . . . ?
C20 C21 C22 C23 -0.8(5) . . . . ?
C21 C22 C23 C24 1.8(6) . . . . ?
C22 C23 C24 C19 -1.1(6) . . . . ?
C24 C19 C20 C21 1.8(5) . . . . ?
C24 C19 B1 C1 -18.9(4) . . . . ?
C24 C19 B1 C7 -138.7(3) . . . . ?
C24 C19 B1 C13 101.8(4) . . . . ?
B1 C1 C2 C3 -176.6(4) . . . . ?
B1 C1 C6 C5 176.3(3) . . . . ?
B1 C7 C8 C9 177.3(4) . . . . ?
B1 C7 C12 C11 -177.1(4) . . . . ?
B1 C13 C14 C15 -174.5(3) . . . . ?
B1 C13 C18 C17 174.9(3) . . . . ?
B1 C19 C20 C21 175.5(3) . . . . ?
B1 C19 C24 C23 -174.2(3) . . . . ?

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

data_20231203_nx_170k_0m
_database_code_depnum_ccdc_archive 'CCDC 2412182'
loop_
_audit_author_name
_audit_author_address
'Zhang Yuchen'
;Ningxia University
China
;
_audit_update_record             
;
2025-02-10 deposited with the CCDC.	2025-09-11 downloaded from the CCDC.
;
_audit_creation_date             2025-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H11 N2, C24 H20 B'
_chemical_formula_sum            'C36 H31 B N2'
_chemical_formula_weight         502.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4488(8)
_cell_length_b                   10.5125(9)
_cell_length_c                   23.383(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.810(6)
_cell_angle_gamma                90
_cell_volume                     2754.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2121
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      64.33
_cell_measurement_theta_min      3.86
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5363
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1206 before and 0.0720 after correction.
The Ratio of minimum to maximum transmission is 0.7124.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1366
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17263
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.787
_diffrn_reflns_theta_max         66.787
_diffrn_reflns_theta_min         3.862
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2425
_reflns_number_total             4854
_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       ZC5-1-CIF
_computing_data_collection       ?
_computing_data_reduction        ZC5-1-CIF
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0084(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         4854
_refine_ls_number_restraints     415
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      0.909
_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)+(0.1288P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.2244
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
N2 \\sim N1 \\sim C25 \\sim C29 \\sim C25A \\sim C29A \\sim C26 \\sim C28 \\sim
C26A \\sim C28A \\sim C27 \\sim C27A \\sim C30 \\sim C30A \\sim C31 \\sim C31A
\\sim C32 \\sim C32A \\sim C33 \\sim C36 \\sim C33A \\sim C36A \\sim C34 \\sim
C35 \\sim C34A \\sim C35A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
3. Same fragment restrains
{C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A} sigma
for 1-2: 0.01, 1-3: 0.04
as in
{C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36}
4. Others
 Sof(H2B)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(C28A)=
 Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=
 Sof(C32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=
 Sof(C36A)=Sof(H36A)=1-FVAR(1)
 Sof(H2A)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(C28)=Sof(H28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(C33)=
 Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2A), N2(H2B), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36), C25A(H25A), C26A(H26A), C28A(H28A),
 C29A(H29A), C30A(H30A), C31A(H31A), C33A(H33A), C34A(H34A), C35A(H35A),
 C36A(H36A), 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), C18(H18), C20(H20),
  C21(H21), C22(H22), C23(H23), C24(H24)
;
_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
N1 N 0.1389(2) 0.1951(3) 0.43972(13) 0.0479(7) Uani 1 1 d . U . . .
N2 N 0.5297(3) 0.2793(3) 0.82758(13) 0.0493(7) Uani 1 1 d . U . . .
H2A H 0.556260 0.290792 0.865277 0.059 Uiso 0.555(6) 1 calc R U P A 1
H2B H 0.567251 0.299137 0.863164 0.059 Uiso 0.445(6) 1 calc R U P A 2
C25 C 0.2276(16) 0.2823(19) 0.4640(6) 0.046(2) Uani 0.555(6) 1 d D U P A 1
H25 H 0.249763 0.346883 0.439894 0.055 Uiso 0.555(6) 1 calc R U P A 1
C26 C 0.2824(10) 0.2772(11) 0.5207(4) 0.0439(19) Uani 0.555(6) 1 d D U P A 1
H26 H 0.341690 0.338523 0.535670 0.053 Uiso 0.555(6) 1 calc R U P A 1
C27 C 0.2541(7) 0.1845(8) 0.5576(3) 0.0428(17) Uani 0.555(6) 1 d D U P A 1
C28 C 0.1677(8) 0.0961(10) 0.5335(5) 0.0434(18) Uani 0.555(6) 1 d D U P A 1
H28 H 0.145198 0.029736 0.556590 0.052 Uiso 0.555(6) 1 calc R U P A 1
C29 C 0.1144(15) 0.1075(19) 0.4737(5) 0.045(2) Uani 0.555(6) 1 d D U P A 1
H29 H 0.056259 0.045984 0.457468 0.054 Uiso 0.555(6) 1 calc R U P A 1
C30 C 0.3063(6) 0.1806(6) 0.6197(3) 0.0481(15) Uani 0.555(6) 1 d D U P A 1
H30 H 0.267193 0.128903 0.643333 0.058 Uiso 0.555(6) 1 calc R U P A 1
C31 C 0.4028(5) 0.2418(6) 0.6465(3) 0.0465(15) Uani 0.555(6) 1 d D U P A 1
H31 H 0.448388 0.284992 0.622879 0.056 Uiso 0.555(6) 1 calc R U P A 1
C32 C 0.4451(8) 0.2480(8) 0.7105(3) 0.0440(17) Uani 0.555(6) 1 d D U P A 1
C33 C 0.5583(8) 0.2977(10) 0.7326(5) 0.0462(19) Uani 0.555(6) 1 d D U P A 1
H33 H 0.609378 0.322579 0.707300 0.055 Uiso 0.555(6) 1 calc R U P A 1
C34 C 0.5943(15) 0.3099(19) 0.7931(5) 0.046(2) Uani 0.555(6) 1 d D U P A 1
H34 H 0.671543 0.342956 0.808649 0.055 Uiso 0.555(6) 1 calc R U P A 1
C35 C 0.4152(15) 0.227(2) 0.8082(6) 0.052(2) Uani 0.555(6) 1 d D U P A 1
H35 H 0.368148 0.200536 0.835177 0.062 Uiso 0.555(6) 1 calc R U P A 1
C36 C 0.3745(10) 0.2149(10) 0.7496(4) 0.048(2) Uani 0.555(6) 1 d D U P A 1
H36 H 0.296273 0.183259 0.735287 0.057 Uiso 0.555(6) 1 calc R U P A 1
C25A C 0.1287(19) 0.111(2) 0.4862(7) 0.048(2) Uani 0.445(6) 1 d D U P A 2
H25A H 0.069708 0.046630 0.479489 0.058 Uiso 0.445(6) 1 calc R U P A 2
C26A C 0.1999(10) 0.1214(12) 0.5391(6) 0.042(2) Uani 0.445(6) 1 d D U P A 2
H26A H 0.190850 0.063033 0.568971 0.050 Uiso 0.445(6) 1 calc R U P A 2
C27A C 0.2865(8) 0.2152(10) 0.5512(4) 0.0405(19) Uani 0.445(6) 1 d D U P A 2
C28A C 0.2958(14) 0.2981(13) 0.5059(5) 0.046(2) Uani 0.445(6) 1 d D U P A 2
H28A H 0.353815 0.363917 0.511803 0.055 Uiso 0.445(6) 1 calc R U P A 2
C29A C 0.218(2) 0.283(2) 0.4513(7) 0.045(2) Uani 0.445(6) 1 d D U P A 2
H29A H 0.225008 0.341658 0.421157 0.054 Uiso 0.445(6) 1 calc R U P A 2
C30A C 0.3618(7) 0.2341(8) 0.6088(3) 0.0458(17) Uani 0.445(6) 1 d D U P A 2
H30A H 0.429618 0.287345 0.611079 0.055 Uiso 0.445(6) 1 calc R U P A 2
C31A C 0.3442(7) 0.1839(8) 0.6579(3) 0.0455(18) Uani 0.445(6) 1 d D U P A 2
H31A H 0.281792 0.123287 0.655407 0.055 Uiso 0.445(6) 1 calc R U P A 2
C32A C 0.4146(9) 0.2149(10) 0.7166(4) 0.045(2) Uani 0.445(6) 1 d D U P A 2
C33A C 0.3653(13) 0.1897(13) 0.7649(5) 0.048(2) Uani 0.445(6) 1 d D U P A 2
H33A H 0.290871 0.146915 0.760635 0.057 Uiso 0.445(6) 1 calc R U P A 2
C34A C 0.4270(19) 0.228(3) 0.8200(7) 0.050(2) Uani 0.445(6) 1 d D U P A 2
H34A H 0.391196 0.215935 0.852761 0.059 Uiso 0.445(6) 1 calc R U P A 2
C35A C 0.5861(18) 0.305(2) 0.7785(6) 0.044(2) Uani 0.445(6) 1 d D U P A 2
H35A H 0.662879 0.343293 0.783988 0.053 Uiso 0.445(6) 1 calc R U P A 2
C36A C 0.5245(11) 0.2734(12) 0.7245(6) 0.043(2) Uani 0.445(6) 1 d D U P A 2
H36A H 0.557813 0.291788 0.691436 0.052 Uiso 0.445(6) 1 calc R U P A 2
C1 C 0.5354(3) 0.2716(3) 0.28271(16) 0.0449(8) Uani 1 1 d . . . . .
C2 C 0.4992(3) 0.3644(4) 0.24040(18) 0.0573(10) Uani 1 1 d . . . . .
H2 H 0.466104 0.441043 0.251665 0.069 Uiso 1 1 calc R U . . .
C3 C 0.5090(4) 0.3505(4) 0.18233(18) 0.0631(11) Uani 1 1 d . . . . .
H3 H 0.482865 0.416754 0.155057 0.076 Uiso 1 1 calc R U . . .
C4 C 0.5564(3) 0.2411(4) 0.16455(19) 0.0617(10) Uani 1 1 d . . . . .
H4 H 0.560310 0.229405 0.124701 0.074 Uiso 1 1 calc R U . . .
C5 C 0.5982(3) 0.1488(4) 0.20518(18) 0.0606(10) Uani 1 1 d . . . . .
H5 H 0.634038 0.074015 0.193745 0.073 Uiso 1 1 calc R U . . .
C6 C 0.5881(3) 0.1646(3) 0.26297(17) 0.0538(9) Uani 1 1 d . . . . .
H6 H 0.618432 0.099770 0.290316 0.065 Uiso 1 1 calc R U . . .
C7 C 0.6521(3) 0.3056(3) 0.39157(16) 0.0452(8) Uani 1 1 d . . . . .
C8 C 0.7109(3) 0.4213(3) 0.38775(17) 0.0498(9) Uani 1 1 d . . . . .
H8 H 0.673422 0.482435 0.360072 0.060 Uiso 1 1 calc R U . . .
C9 C 0.8208(3) 0.4507(4) 0.42231(18) 0.0558(10) Uani 1 1 d . . . . .
H9 H 0.856382 0.530929 0.418187 0.067 Uiso 1 1 calc R U . . .
C10 C 0.8786(3) 0.3646(4) 0.46257(18) 0.0574(10) Uani 1 1 d . . . . .
H10 H 0.953592 0.384861 0.486703 0.069 Uiso 1 1 calc R U . . .
C11 C 0.8256(3) 0.2481(4) 0.46725(19) 0.0580(10) Uani 1 1 d . . . . .
H11 H 0.864491 0.187206 0.494649 0.070 Uiso 1 1 calc R U . . .
C12 C 0.7154(3) 0.2197(3) 0.43199(17) 0.0509(9) Uani 1 1 d . . . . .
H12 H 0.681589 0.138307 0.435546 0.061 Uiso 1 1 calc R U . . .
C13 C 0.4276(3) 0.3957(3) 0.36152(15) 0.0430(8) Uani 1 1 d . . . . .
C14 C 0.4477(3) 0.4767(3) 0.41004(16) 0.0465(9) Uani 1 1 d . . . . .
H14 H 0.521523 0.470073 0.437194 0.056 Uiso 1 1 calc R U . . .
C15 C 0.3653(3) 0.5662(3) 0.42059(18) 0.0519(9) Uani 1 1 d . . . . .
H15 H 0.383540 0.618882 0.454260 0.062 Uiso 1 1 calc R U . . .
C16 C 0.2569(3) 0.5787(3) 0.38219(18) 0.0557(10) Uani 1 1 d . . . . .
H16 H 0.200605 0.640705 0.388709 0.067 Uiso 1 1 calc R U . . .
C17 C 0.2319(3) 0.4997(3) 0.33428(17) 0.0536(10) Uani 1 1 d . . . . .
H17 H 0.157003 0.505725 0.307929 0.064 Uiso 1 1 calc R U . . .
C18 C 0.3156(3) 0.4110(3) 0.32424(16) 0.0472(8) Uani 1 1 d . . . . .
H18 H 0.296067 0.358359 0.290616 0.057 Uiso 1 1 calc R U . . .
C19 C 0.4541(3) 0.1505(3) 0.36826(15) 0.0433(8) Uani 1 1 d . . . . .
C20 C 0.4482(3) 0.1234(3) 0.42660(16) 0.0466(9) Uani 1 1 d . . . . .
H20 H 0.487865 0.178672 0.456509 0.056 Uiso 1 1 calc R U . . .
C21 C 0.3867(3) 0.0193(3) 0.44226(18) 0.0518(9) Uani 1 1 d . . . . .
H21 H 0.386311 0.004271 0.482279 0.062 Uiso 1 1 calc R U . . .
C22 C 0.3266(3) -0.0621(3) 0.40045(18) 0.0552(10) Uani 1 1 d . . . . .
H22 H 0.284605 -0.133295 0.411062 0.066 Uiso 1 1 calc R U . . .
C23 C 0.3286(3) -0.0379(4) 0.3426(2) 0.0592(10) Uani 1 1 d . . . . .
H23 H 0.287254 -0.092621 0.312969 0.071 Uiso 1 1 calc R U . . .
C24 C 0.3908(3) 0.0659(3) 0.32774(18) 0.0527(9) Uani 1 1 d . . . . .
H24 H 0.390236 0.080003 0.287551 0.063 Uiso 1 1 calc R U . . .
B1 B 0.5186(3) 0.2810(4) 0.35064(18) 0.0439(9) 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
N1 C25 1.400(16) . ?
N1 C29 1.285(16) . ?
N1 C25A 1.42(2) . ?
N1 C29A 1.29(2) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N2 C34 1.242(16) . ?
N2 C35 1.408(16) . ?
N2 C34A 1.27(2) . ?
N2 C35A 1.454(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.346(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(10) . ?
C27 C28 1.390(9) . ?
C27 C30 1.453(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.411(12) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.320(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.477(8) . ?
C32 C33 1.395(9) . ?
C32 C36 1.383(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(12) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.360(12) . ?
C36 H36 0.9500 . ?
C25A H25A 0.9500 . ?
C25A C26A 1.340(13) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.386(11) . ?
C27A C28A 1.392(10) . ?
C27A C30A 1.456(8) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.406(13) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.316(8) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.480(8) . ?
C32A C33A 1.388(10) . ?
C32A C36A 1.379(12) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.395(14) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C35A C36A 1.355(13) . ?
C36A H36A 0.9500 . ?
C1 C2 1.391(5) . ?
C1 C6 1.399(5) . ?
C1 B1 1.642(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(5) . ?
C7 C12 1.397(5) . ?
C7 B1 1.650(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(5) . ?
C13 C18 1.405(4) . ?
C13 B1 1.647(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.409(5) . ?
C19 C24 1.390(5) . ?
C19 B1 1.650(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(5) . ?
C24 H24 0.9500 . ?

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
C29 N1 C25 116.7(6) . . ?
C29A N1 C25A 116.7(8) . . ?
C34 N2 H2A 118.9 . . ?
C34 N2 C35 122.1(7) . . ?
C35 N2 H2A 118.9 . . ?
C34A N2 H2B 119.5 . . ?
C34A N2 C35A 121.1(8) . . ?
C35A N2 H2B 119.5 . . ?
N1 C25 H25 119.1 . . ?
C26 C25 N1 121.8(12) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(11) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C28 117.1(7) . . ?
C26 C27 C30 122.8(7) . . ?
C28 C27 C30 120.0(7) . . ?
C27 C28 H28 120.9 . . ?
C27 C28 C29 118.2(10) . . ?
C29 C28 H28 120.9 . . ?
N1 C29 C28 124.7(12) . . ?
N1 C29 H29 117.7 . . ?
C28 C29 H29 117.7 . . ?
C27 C30 H30 116.8 . . ?
C31 C30 C27 126.4(7) . . ?
C31 C30 H30 116.8 . . ?
C30 C31 H31 117.6 . . ?
C30 C31 C32 124.9(7) . . ?
C32 C31 H31 117.6 . . ?
C33 C32 C31 118.7(8) . . ?
C36 C32 C31 122.9(7) . . ?
C36 C32 C33 118.2(7) . . ?
C32 C33 H33 121.0 . . ?
C32 C33 C34 118.0(11) . . ?
C34 C33 H33 121.0 . . ?
N2 C34 C33 122.8(13) . . ?
N2 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
N2 C35 H35 121.2 . . ?
C36 C35 N2 117.6(13) . . ?
C36 C35 H35 121.2 . . ?
C32 C36 H36 119.4 . . ?
C35 C36 C32 121.1(11) . . ?
C35 C36 H36 119.4 . . ?
N1 C25A H25A 119.0 . . ?
C26A C25A N1 122.0(15) . . ?
C26A C25A H25A 119.0 . . ?
C25A C26A H26A 119.4 . . ?
C25A C26A C27A 121.1(13) . . ?
C27A C26A H26A 119.4 . . ?
C26A C27A C28A 117.0(8) . . ?
C26A C27A C30A 123.2(9) . . ?
C28A C27A C30A 119.7(9) . . ?
C27A C28A H28A 120.4 . . ?
C27A C28A C29A 119.3(13) . . ?
C29A C28A H28A 120.4 . . ?
N1 C29A C28A 123.9(16) . . ?
N1 C29A H29A 118.0 . . ?
C28A C29A H29A 118.0 . . ?
C27A C30A H30A 117.1 . . ?
C31A C30A C27A 125.8(8) . . ?
C31A C30A H30A 117.1 . . ?
C30A C31A H31A 117.6 . . ?
C30A C31A C32A 124.8(8) . . ?
C32A C31A H31A 117.6 . . ?
C33A C32A C31A 118.6(9) . . ?
C36A C32A C31A 122.1(9) . . ?
C36A C32A C33A 119.2(9) . . ?
C32A C33A H33A 120.6 . . ?
C32A C33A C34A 118.8(14) . . ?
C34A C33A H33A 120.6 . . ?
N2 C34A C33A 122.1(17) . . ?
N2 C34A H34A 118.9 . . ?
C33A C34A H34A 118.9 . . ?
N2 C35A H35A 121.4 . . ?
C36A C35A N2 117.3(14) . . ?
C36A C35A H35A 121.4 . . ?
C32A C36A H36A 119.3 . . ?
C35A C36A C32A 121.5(13) . . ?
C35A C36A H36A 119.3 . . ?
C2 C1 C6 114.5(3) . . ?
C2 C1 B1 124.7(3) . . ?
C6 C1 B1 120.8(3) . . ?
C1 C2 H2 118.4 . . ?
C1 C2 C3 123.2(4) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(4) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 118.5 . . ?
C5 C6 C1 123.0(4) . . ?
C5 C6 H6 118.5 . . ?
C8 C7 B1 119.9(3) . . ?
C12 C7 C8 114.5(3) . . ?
C12 C7 B1 125.6(3) . . ?
C7 C8 H8 118.4 . . ?
C9 C8 C7 123.2(3) . . ?
C9 C8 H8 118.4 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.7(3) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 118.5 . . ?
C11 C12 C7 122.9(3) . . ?
C11 C12 H12 118.5 . . ?
C14 C13 C18 114.3(3) . . ?
C14 C13 B1 124.5(3) . . ?
C18 C13 B1 120.9(3) . . ?
C13 C14 H14 118.3 . . ?
C15 C14 C13 123.4(3) . . ?
C15 C14 H14 118.3 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 118.5 . . ?
C17 C18 C13 123.0(3) . . ?
C17 C18 H18 118.5 . . ?
C20 C19 B1 121.5(3) . . ?
C24 C19 C20 114.2(3) . . ?
C24 C19 B1 124.0(3) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 C19 122.8(3) . . ?
C21 C20 H20 118.6 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.4(3) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 118.1 . . ?
C23 C24 C19 123.7(4) . . ?
C23 C24 H24 118.1 . . ?
C1 B1 C7 107.0(3) . . ?
C1 B1 C13 113.4(3) . . ?
C1 B1 C19 109.8(3) . . ?
C13 B1 C7 109.6(3) . . ?
C13 B1 C19 103.9(3) . . ?
C19 B1 C7 113.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C25 C26 C27 1(2) . . . . ?
N1 C25A C26A C27A 1(3) . . . . ?
N2 C35 C36 C32 3(2) . . . . ?
N2 C35A C36A C32A -2(2) . . . . ?
C25 N1 C29 C28 2(2) . . . . ?
C25 C26 C27 C28 0.7(17) . . . . ?
C25 C26 C27 C30 -176.3(13) . . . . ?
C26 C27 C28 C29 -0.6(15) . . . . ?
C26 C27 C30 C31 -16.4(13) . . . . ?
C27 C28 C29 N1 -1(2) . . . . ?
C27 C30 C31 C32 172.2(7) . . . . ?
C28 C27 C30 C31 166.7(8) . . . . ?
C29 N1 C25 C26 -2(2) . . . . ?
C30 C27 C28 C29 176.5(11) . . . . ?
C30 C31 C32 C33 169.5(8) . . . . ?
C30 C31 C32 C36 -15.1(12) . . . . ?
C31 C32 C33 C34 176.3(11) . . . . ?
C31 C32 C36 C35 -177.4(13) . . . . ?
C32 C33 C34 N2 -1(2) . . . . ?
C33 C32 C36 C35 -1.9(17) . . . . ?
C34 N2 C35 C36 -3(3) . . . . ?
C35 N2 C34 C33 2(2) . . . . ?
C36 C32 C33 C34 0.7(15) . . . . ?
C25A N1 C29A C28A 2(3) . . . . ?
C25A C26A C27A C28A 0(2) . . . . ?
C25A C26A C27A C30A 176.7(15) . . . . ?
C26A C27A C28A C29A 0(2) . . . . ?
C26A C27A C30A C31A -13.5(16) . . . . ?
C27A C28A C29A N1 -1(3) . . . . ?
C27A C30A C31A C32A -173.3(10) . . . . ?
C28A C27A C30A C31A 163.1(11) . . . . ?
C29A N1 C25A C26A -2(3) . . . . ?
C30A C27A C28A C29A -176.6(16) . . . . ?
C30A C31A C32A C33A 159.2(10) . . . . ?
C30A C31A C32A C36A -17.6(15) . . . . ?
C31A C32A C33A C34A -174.8(16) . . . . ?
C31A C32A C36A C35A 177.6(14) . . . . ?
C32A C33A C34A N2 -4(3) . . . . ?
C33A C32A C36A C35A 1(2) . . . . ?
C34A N2 C35A C36A 0(3) . . . . ?
C35A N2 C34A C33A 3(3) . . . . ?
C36A C32A C33A C34A 2(2) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C2 C1 C6 C5 -3.2(5) . . . . ?
C2 C1 B1 C7 -107.9(4) . . . . ?
C2 C1 B1 C13 13.0(5) . . . . ?
C2 C1 B1 C19 128.8(3) . . . . ?
C2 C3 C4 C5 -2.7(6) . . . . ?
C3 C4 C5 C6 2.4(6) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
C6 C1 C2 C3 2.9(5) . . . . ?
C6 C1 B1 C7 72.8(4) . . . . ?
C6 C1 B1 C13 -166.3(3) . . . . ?
C6 C1 B1 C19 -50.5(4) . . . . ?
C7 C8 C9 C10 0.6(6) . . . . ?
C8 C7 C12 C11 2.4(6) . . . . ?
C8 C7 B1 C1 68.1(4) . . . . ?
C8 C7 B1 C13 -55.2(4) . . . . ?
C8 C7 B1 C19 -170.7(3) . . . . ?
C8 C9 C10 C11 0.7(6) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C10 C11 C12 C7 -1.2(6) . . . . ?
C12 C7 C8 C9 -2.0(6) . . . . ?
C12 C7 B1 C1 -112.5(4) . . . . ?
C12 C7 B1 C13 124.1(4) . . . . ?
C12 C7 B1 C19 8.6(5) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C14 C13 C18 C17 0.5(5) . . . . ?
C14 C13 B1 C1 -138.3(3) . . . . ?
C14 C13 B1 C7 -18.8(5) . . . . ?
C14 C13 B1 C19 102.6(4) . . . . ?
C14 C15 C16 C17 1.1(6) . . . . ?
C15 C16 C17 C18 -1.4(6) . . . . ?
C16 C17 C18 C13 0.6(6) . . . . ?
C18 C13 C14 C15 -0.9(5) . . . . ?
C18 C13 B1 C1 48.3(4) . . . . ?
C18 C13 B1 C7 167.8(3) . . . . ?
C18 C13 B1 C19 -70.9(4) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C20 C19 C24 C23 -1.1(5) . . . . ?
C20 C19 B1 C1 168.5(3) . . . . ?
C20 C19 B1 C7 49.0(4) . . . . ?
C20 C19 B1 C13 -69.9(4) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C22 C23 C24 C19 0.2(6) . . . . ?
C24 C19 C20 C21 1.4(5) . . . . ?
C24 C19 B1 C1 -18.5(4) . . . . ?
C24 C19 B1 C7 -138.1(3) . . . . ?
C24 C19 B1 C13 103.1(4) . . . . ?
B1 C1 C2 C3 -176.5(3) . . . . ?
B1 C1 C6 C5 176.2(3) . . . . ?
B1 C7 C8 C9 177.3(3) . . . . ?
B1 C7 C12 C11 -177.0(4) . . . . ?
B1 C13 C14 C15 -174.7(3) . . . . ?
B1 C13 C18 C17 174.6(3) . . . . ?
B1 C19 C20 C21 175.0(3) . . . . ?
B1 C19 C24 C23 -174.5(3) . . . . ?

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

data_20231203_nx_290k_0m
_database_code_depnum_ccdc_archive 'CCDC 2412186'
loop_
_audit_author_name
_audit_author_address
'Zhang Yuchen'
;Ningxia University
China
;
_audit_update_record             
;
2025-02-10 deposited with the CCDC.	2025-09-11 downloaded from the CCDC.
;
_audit_creation_date             2025-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H11 N2, C24 H20 B'
_chemical_formula_sum            'C36 H31 B N2'
_chemical_formula_weight         502.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5542(8)
_cell_length_b                   10.6145(9)
_cell_length_c                   23.5906(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.906(5)
_cell_angle_gamma                90
_cell_volume                     2820.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1306
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      51.39
_cell_measurement_theta_min      3.84
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1582
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17694
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.642
_diffrn_reflns_theta_max         66.642
_diffrn_reflns_theta_min         3.845
_diffrn_ambient_temperature      290.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2018
_reflns_number_total             4959
_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       ZC5-1-CIF
_computing_data_collection       ?
_computing_data_reduction        ZC5-1-CIF
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0121(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         4959
_refine_ls_number_restraints     409
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.0710
_refine_ls_restrained_S_all      0.903
_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)+(0.1255P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.2452
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
N2 \\sim N1 \\sim C25 \\sim C29 \\sim C25A \\sim C29A \\sim C26 \\sim C28 \\sim
C26A \\sim C28A \\sim C27 \\sim C27A \\sim C30 \\sim C30A \\sim C31 \\sim C31A
\\sim C32 \\sim C32A \\sim C33 \\sim C36 \\sim C33A \\sim C36A \\sim C34 \\sim
C35 \\sim C34A \\sim C35A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
3. Same fragment restrains
{C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A} sigma
for 1-2: 0.01, 1-3: 0.04
as in
{C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36}
4. Others
 Sof(H2B)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(C28A)=
 Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=
 Sof(C32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=
 Sof(C36A)=Sof(H36A)=1-FVAR(1)
 Sof(H2A)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(C28)=Sof(H28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(C33)=
 Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2A), N2(H2B), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36), C25A(H25A), C26A(H26A), C28A(H28A),
 C29A(H29A), C30A(H30A), C31A(H31A), C33A(H33A), C34A(H34A), C35A(H35A),
 C36A(H36A), 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), C18(H18), C20(H20),
  C21(H21), C22(H22), C23(H23), C24(H24)
;
_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
N1 N 0.1426(3) 0.1963(4) 0.44430(14) 0.0758(9) Uani 1 1 d . U . . .
N2 N 0.5372(3) 0.2855(3) 0.83142(14) 0.0786(10) Uani 1 1 d . U . . .
H2A H 0.563771 0.297676 0.868057 0.094 Uiso 0.697(7) 1 calc R U P A 1
H2B H 0.577065 0.294118 0.866620 0.094 Uiso 0.303(7) 1 calc R U P A 2
C25 C 0.2328(10) 0.2821(15) 0.4659(5) 0.079(2) Uani 0.697(7) 1 d D U P A 1
H25 H 0.255774 0.340731 0.441208 0.095 Uiso 0.697(7) 1 calc R U P A 1
C26 C 0.2884(10) 0.2797(10) 0.5247(3) 0.0770(19) Uani 0.697(7) 1 d D U P A 1
H26 H 0.346706 0.338994 0.539211 0.092 Uiso 0.697(7) 1 calc R U P A 1
C27 C 0.2589(7) 0.1913(8) 0.5617(2) 0.0706(16) Uani 0.697(7) 1 d D U P A 1
C28 C 0.1699(7) 0.1053(9) 0.5378(4) 0.0771(18) Uani 0.697(7) 1 d D U P A 1
H28 H 0.145528 0.043813 0.560650 0.093 Uiso 0.697(7) 1 calc R U P A 1
C29 C 0.1193(14) 0.1145(15) 0.4792(5) 0.080(2) Uani 0.697(7) 1 d D U P A 1
H29 H 0.062211 0.054578 0.463720 0.096 Uiso 0.697(7) 1 calc R U P A 1
C30 C 0.3115(5) 0.1875(6) 0.6241(2) 0.0749(16) Uani 0.697(7) 1 d D U P A 1
H30 H 0.276012 0.134420 0.646616 0.090 Uiso 0.697(7) 1 calc R U P A 1
C31 C 0.4040(5) 0.2521(6) 0.6510(2) 0.0744(16) Uani 0.697(7) 1 d D U P A 1
H31 H 0.444517 0.298953 0.628362 0.089 Uiso 0.697(7) 1 calc R U P A 1
C32 C 0.4486(7) 0.2561(9) 0.7145(2) 0.0716(16) Uani 0.697(7) 1 d D U P A 1
C33 C 0.5587(7) 0.3115(9) 0.7369(4) 0.0734(18) Uani 0.697(7) 1 d D U P A 1
H33 H 0.604749 0.341897 0.712150 0.088 Uiso 0.697(7) 1 calc R U P A 1
C34 C 0.5983(12) 0.3204(14) 0.7966(4) 0.075(2) Uani 0.697(7) 1 d D U P A 1
H34 H 0.673363 0.353627 0.811550 0.090 Uiso 0.697(7) 1 calc R U P A 1
C35 C 0.4264(13) 0.2272(15) 0.8122(5) 0.087(2) Uani 0.697(7) 1 d D U P A 1
H35 H 0.383038 0.197415 0.838192 0.105 Uiso 0.697(7) 1 calc R U P A 1
C36 C 0.3851(10) 0.2162(12) 0.7533(3) 0.0835(19) Uani 0.697(7) 1 d D U P A 1
H36 H 0.310832 0.180092 0.739306 0.100 Uiso 0.697(7) 1 calc R U P A 1
C25A C 0.132(3) 0.107(4) 0.4905(11) 0.077(3) Uani 0.303(7) 1 d D U P A 2
H25A H 0.076279 0.042615 0.483647 0.092 Uiso 0.303(7) 1 calc R U P A 2
C26A C 0.2080(17) 0.122(2) 0.5447(9) 0.076(3) Uani 0.303(7) 1 d D U P A 2
H26A H 0.202870 0.066060 0.574530 0.091 Uiso 0.303(7) 1 calc R U P A 2
C27A C 0.2906(16) 0.217(2) 0.5551(5) 0.072(2) Uani 0.303(7) 1 d D U P A 2
C28A C 0.291(2) 0.298(2) 0.5090(8) 0.074(3) Uani 0.303(7) 1 d D U P A 2
H28A H 0.346066 0.363432 0.512983 0.089 Uiso 0.303(7) 1 calc R U P A 2
C29A C 0.209(2) 0.281(4) 0.4573(12) 0.076(3) Uani 0.303(7) 1 d D U P A 2
H29A H 0.205083 0.344467 0.429545 0.092 Uiso 0.303(7) 1 calc R U P A 2
C30A C 0.3659(13) 0.2397(14) 0.6125(5) 0.073(2) Uani 0.303(7) 1 d D U P A 2
H30A H 0.431652 0.291485 0.614476 0.087 Uiso 0.303(7) 1 calc R U P A 2
C31A C 0.3494(13) 0.1940(14) 0.6615(5) 0.074(2) Uani 0.303(7) 1 d D U P A 2
H31A H 0.289825 0.134231 0.659719 0.089 Uiso 0.303(7) 1 calc R U P A 2
C32A C 0.4188(16) 0.231(2) 0.7194(5) 0.074(3) Uani 0.303(7) 1 d D U P A 2
C33A C 0.375(2) 0.202(3) 0.7681(8) 0.079(3) Uani 0.303(7) 1 d D U P A 2
H33A H 0.304896 0.156273 0.764849 0.095 Uiso 0.303(7) 1 calc R U P A 2
C34A C 0.438(3) 0.245(3) 0.8217(11) 0.083(3) Uani 0.303(7) 1 d D U P A 2
H34A H 0.400615 0.240884 0.852728 0.099 Uiso 0.303(7) 1 calc R U P A 2
C35A C 0.591(3) 0.322(4) 0.7816(9) 0.072(3) Uani 0.303(7) 1 d D U P A 2
H35A H 0.662695 0.363720 0.786859 0.086 Uiso 0.303(7) 1 calc R U P A 2
C36A C 0.5264(18) 0.288(2) 0.7279(9) 0.074(3) Uani 0.303(7) 1 d D U P A 2
H36A H 0.557696 0.305626 0.695645 0.089 Uiso 0.303(7) 1 calc R U P A 2
C1 C 0.5362(4) 0.2658(4) 0.28379(18) 0.0744(11) Uani 1 1 d . . . . .
C2 C 0.4942(4) 0.3516(5) 0.2401(2) 0.0928(14) Uani 1 1 d . . . . .
H2 H 0.456674 0.423480 0.249573 0.111 Uiso 1 1 calc R U . . .
C3 C 0.5042(5) 0.3378(6) 0.1831(2) 0.1070(16) Uani 1 1 d . . . . .
H3 H 0.474893 0.399483 0.155633 0.128 Uiso 1 1 calc R U . . .
C4 C 0.5580(5) 0.2320(6) 0.1674(2) 0.0987(15) Uani 1 1 d . . . . .
H4 H 0.562580 0.219549 0.128971 0.118 Uiso 1 1 calc R U . . .
C5 C 0.6040(5) 0.1462(5) 0.2086(2) 0.1010(15) Uani 1 1 d . . . . .
H5 H 0.642532 0.075559 0.198486 0.121 Uiso 1 1 calc R U . . .
C6 C 0.5947(4) 0.1621(5) 0.2664(2) 0.0909(13) Uani 1 1 d . . . . .
H6 H 0.628232 0.102144 0.293970 0.109 Uiso 1 1 calc R U . . .
C7 C 0.6522(3) 0.2989(4) 0.39265(17) 0.0699(10) Uani 1 1 d . . . . .
C8 C 0.7136(4) 0.4122(4) 0.3873(2) 0.0827(12) Uani 1 1 d . . . . .
H8 H 0.678797 0.469425 0.358713 0.099 Uiso 1 1 calc R U . . .
C9 C 0.8221(4) 0.4419(5) 0.4224(2) 0.0885(13) Uani 1 1 d . . . . .
H9 H 0.857842 0.518339 0.417251 0.106 Uiso 1 1 calc R U . . .
C10 C 0.8779(4) 0.3609(5) 0.4645(2) 0.0973(15) Uani 1 1 d . . . . .
H10 H 0.951069 0.381093 0.488296 0.117 Uiso 1 1 calc R U . . .
C11 C 0.8230(4) 0.2481(5) 0.4709(2) 0.1004(15) Uani 1 1 d . . . . .
H11 H 0.859325 0.191877 0.499576 0.121 Uiso 1 1 calc R U . . .
C12 C 0.7138(4) 0.2173(4) 0.4349(2) 0.0849(13) Uani 1 1 d . . . . .
H12 H 0.680800 0.139016 0.439297 0.102 Uiso 1 1 calc R U . . .
C13 C 0.4300(3) 0.3884(4) 0.36140(15) 0.0657(10) Uani 1 1 d . . . . .
C14 C 0.4516(4) 0.4702(4) 0.40885(18) 0.0731(11) Uani 1 1 d . . . . .
H14 H 0.524189 0.464738 0.435421 0.088 Uiso 1 1 calc R U . . .
C15 C 0.3705(4) 0.5592(4) 0.4184(2) 0.0826(12) Uani 1 1 d . . . . .
H15 H 0.390230 0.611862 0.450591 0.099 Uiso 1 1 calc R U . . .
C16 C 0.2618(4) 0.5709(4) 0.3813(2) 0.0882(13) Uani 1 1 d . . . . .
H16 H 0.207766 0.631211 0.387650 0.106 Uiso 1 1 calc R U . . .
C17 C 0.2347(4) 0.4914(5) 0.3344(2) 0.0835(12) Uani 1 1 d . . . . .
H17 H 0.160983 0.497149 0.308763 0.100 Uiso 1 1 calc R U . . .
C18 C 0.3166(4) 0.4021(4) 0.32483(17) 0.0754(11) Uani 1 1 d . . . . .
H18 H 0.295242 0.349197 0.292784 0.090 Uiso 1 1 calc R U . . .
C19 C 0.4564(3) 0.1456(4) 0.36817(16) 0.0668(10) Uani 1 1 d . . . . .
C20 C 0.4462(4) 0.1237(4) 0.42546(18) 0.0774(11) Uani 1 1 d . . . . .
H20 H 0.481086 0.180735 0.454129 0.093 Uiso 1 1 calc R U . . .
C21 C 0.3863(4) 0.0206(5) 0.4414(2) 0.0873(13) Uani 1 1 d . . . . .
H21 H 0.382630 0.009783 0.480101 0.105 Uiso 1 1 calc R U . . .
C22 C 0.3324(4) -0.0653(5) 0.4004(2) 0.0922(14) Uani 1 1 d . . . . .
H22 H 0.292504 -0.134582 0.410857 0.111 Uiso 1 1 calc R U . . .
C23 C 0.3390(4) -0.0465(5) 0.3438(3) 0.0946(14) Uani 1 1 d . . . . .
H23 H 0.302233 -0.102969 0.315335 0.114 Uiso 1 1 calc R U . . .
C24 C 0.4002(4) 0.0564(4) 0.32854(19) 0.0816(12) Uani 1 1 d . . . . .
H24 H 0.403527 0.065808 0.289746 0.098 Uiso 1 1 calc R U . . .
B1 B 0.5202(4) 0.2745(4) 0.35100(19) 0.0685(11) 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
N1 C25 1.393(13) . ?
N1 C29 1.266(13) . ?
N1 C25A 1.47(3) . ?
N1 C29A 1.18(3) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C34 1.252(13) . ?
N2 C35 1.403(12) . ?
N2 C34A 1.20(3) . ?
N2 C35A 1.49(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.392(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.375(10) . ?
C27 C28 1.397(9) . ?
C27 C30 1.462(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.309(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.471(7) . ?
C32 C33 1.395(9) . ?
C32 C36 1.363(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(10) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.369(11) . ?
C36 H36 0.9300 . ?
C25A H25A 0.9300 . ?
C25A C26A 1.388(14) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.374(14) . ?
C27A C28A 1.390(12) . ?
C27A C30A 1.458(10) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.381(14) . ?
C29A H29A 0.9300 . ?
C30A H30A 0.9300 . ?
C30A C31A 1.306(10) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.474(10) . ?
C32A C33A 1.392(12) . ?
C32A C36A 1.358(14) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.388(14) . ?
C34A H34A 0.9300 . ?
C35A H35A 0.9300 . ?
C35A C36A 1.364(14) . ?
C36A H36A 0.9300 . ?
C1 C2 1.380(6) . ?
C1 C6 1.400(6) . ?
C1 B1 1.639(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.352(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.402(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.416(6) . ?
C7 C12 1.390(6) . ?
C7 B1 1.640(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.363(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(5) . ?
C13 C18 1.406(5) . ?
C13 B1 1.650(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.366(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.402(6) . ?
C19 C24 1.386(6) . ?
C19 B1 1.648(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(7) . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 N1 C25 117.5(5) . . ?
C29A N1 C25A 117.2(12) . . ?
C34 N2 H2A 119.1 . . ?
C34 N2 C35 121.7(6) . . ?
C35 N2 H2A 119.1 . . ?
C34A N2 H2B 120.4 . . ?
C34A N2 C35A 119.2(12) . . ?
C35A N2 H2B 120.4 . . ?
N1 C25 H25 120.2 . . ?
C26 C25 N1 119.5(11) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(9) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C28 117.0(6) . . ?
C26 C27 C30 123.5(7) . . ?
C28 C27 C30 119.4(7) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 C27 117.9(9) . . ?
C29 C28 H28 121.0 . . ?
N1 C29 C28 126.6(11) . . ?
N1 C29 H29 116.7 . . ?
C28 C29 H29 116.7 . . ?
C27 C30 H30 117.1 . . ?
C31 C30 C27 125.8(6) . . ?
C31 C30 H30 117.1 . . ?
C30 C31 H31 117.6 . . ?
C30 C31 C32 124.9(6) . . ?
C32 C31 H31 117.6 . . ?
C33 C32 C31 118.7(7) . . ?
C36 C32 C31 123.8(7) . . ?
C36 C32 C33 117.3(6) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.7(9) . . ?
C34 C33 H33 120.7 . . ?
N2 C34 C33 122.8(10) . . ?
N2 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
N2 C35 H35 121.6 . . ?
C36 C35 N2 116.9(11) . . ?
C36 C35 H35 121.6 . . ?
C32 C36 C35 122.5(10) . . ?
C32 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
N1 C25A H25A 120.9 . . ?
C26A C25A N1 118(2) . . ?
C26A C25A H25A 120.9 . . ?
C25A C26A H26A 119.4 . . ?
C27A C26A C25A 121(2) . . ?
C27A C26A H26A 119.4 . . ?
C26A C27A C28A 116.2(13) . . ?
C26A C27A C30A 122.3(14) . . ?
C28A C27A C30A 121.2(14) . . ?
C27A C28A H28A 120.4 . . ?
C29A C28A C27A 119(2) . . ?
C29A C28A H28A 120.4 . . ?
N1 C29A C28A 127(3) . . ?
N1 C29A H29A 116.3 . . ?
C28A C29A H29A 116.3 . . ?
C27A C30A H30A 117.1 . . ?
C31A C30A C27A 125.8(13) . . ?
C31A C30A H30A 117.1 . . ?
C30A C31A H31A 117.8 . . ?
C30A C31A C32A 124.3(13) . . ?
C32A C31A H31A 117.8 . . ?
C33A C32A C31A 118.9(14) . . ?
C36A C32A C31A 123.1(14) . . ?
C36A C32A C33A 118.0(13) . . ?
C32A C33A H33A 121.1 . . ?
C34A C33A C32A 118(2) . . ?
C34A C33A H33A 121.1 . . ?
N2 C34A C33A 125(3) . . ?
N2 C34A H34A 117.3 . . ?
C33A C34A H34A 117.3 . . ?
N2 C35A H35A 122.2 . . ?
C36A C35A N2 116(2) . . ?
C36A C35A H35A 122.2 . . ?
C32A C36A C35A 123(2) . . ?
C32A C36A H36A 118.6 . . ?
C35A C36A H36A 118.6 . . ?
C2 C1 C6 114.3(4) . . ?
C2 C1 B1 126.1(4) . . ?
C6 C1 B1 119.6(4) . . ?
C1 C2 H2 117.8 . . ?
C1 C2 C3 124.4(5) . . ?
C3 C2 H2 117.8 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.3(5) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 121.8(5) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C8 C7 B1 119.9(4) . . ?
C12 C7 C8 114.0(4) . . ?
C12 C7 B1 126.2(4) . . ?
C7 C8 H8 118.4 . . ?
C9 C8 C7 123.3(4) . . ?
C9 C8 H8 118.4 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.3(5) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.9(5) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 122.6(4) . . ?
C7 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C14 C13 C18 113.8(4) . . ?
C14 C13 B1 124.7(3) . . ?
C18 C13 B1 121.2(4) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 C13 123.3(4) . . ?
C15 C14 H14 118.4 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118.2(4) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 118.5 . . ?
C17 C18 C13 123.0(4) . . ?
C17 C18 H18 118.5 . . ?
C20 C19 B1 120.9(3) . . ?
C24 C19 C20 114.2(4) . . ?
C24 C19 B1 124.7(4) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 C19 123.1(4) . . ?
C21 C20 H20 118.5 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.4(5) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(5) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 123.3(4) . . ?
C19 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C1 B1 C7 107.3(3) . . ?
C1 B1 C13 113.4(3) . . ?
C1 B1 C19 110.1(3) . . ?
C7 B1 C13 109.3(3) . . ?
C7 B1 C19 113.0(3) . . ?
C19 B1 C13 103.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C25 C26 C27 2.2(19) . . . . ?
N1 C25A C26A C27A 0(4) . . . . ?
N2 C35 C36 C32 2(2) . . . . ?
N2 C35A C36A C32A 3(4) . . . . ?
C25 N1 C29 C28 4(2) . . . . ?
C25 C26 C27 C28 -0.7(15) . . . . ?
C25 C26 C27 C30 -177.7(11) . . . . ?
C26 C27 C28 C29 0.6(14) . . . . ?
C26 C27 C30 C31 -11.3(13) . . . . ?
C27 C28 C29 N1 -2(2) . . . . ?
C27 C30 C31 C32 173.9(8) . . . . ?
C28 C27 C30 C31 171.7(8) . . . . ?
C29 N1 C25 C26 -3.6(18) . . . . ?
C30 C27 C28 C29 177.7(11) . . . . ?
C30 C31 C32 C33 169.5(8) . . . . ?
C30 C31 C32 C36 -15.1(13) . . . . ?
C31 C32 C33 C34 177.1(10) . . . . ?
C31 C32 C36 C35 -176.4(13) . . . . ?
C32 C33 C34 N2 -3.1(18) . . . . ?
C33 C32 C36 C35 -1.0(17) . . . . ?
C34 N2 C35 C36 -3(2) . . . . ?
C35 N2 C34 C33 4.1(19) . . . . ?
C36 C32 C33 C34 1.4(14) . . . . ?
C25A N1 C29A C28A 10(5) . . . . ?
C25A C26A C27A C28A 2(4) . . . . ?
C25A C26A C27A C30A 176(3) . . . . ?
C26A C27A C28A C29A 2(4) . . . . ?
C26A C27A C30A C31A -15(3) . . . . ?
C27A C28A C29A N1 -8(5) . . . . ?
C27A C30A C31A C32A -172.4(19) . . . . ?
C28A C27A C30A C31A 159(2) . . . . ?
C29A N1 C25A C26A -6(4) . . . . ?
C30A C27A C28A C29A -173(3) . . . . ?
C30A C31A C32A C33A 163(2) . . . . ?
C30A C31A C32A C36A -19(3) . . . . ?
C31A C32A C33A C34A -176(3) . . . . ?
C31A C32A C36A C35A -180(3) . . . . ?
C32A C33A C34A N2 -13(5) . . . . ?
C33A C32A C36A C35A -2(4) . . . . ?
C34A N2 C35A C36A -9(4) . . . . ?
C35A N2 C34A C33A 14(5) . . . . ?
C36A C32A C33A C34A 6(4) . . . . ?
C1 C2 C3 C4 0.7(9) . . . . ?
C2 C1 C6 C5 -2.6(7) . . . . ?
C2 C1 B1 C7 -112.3(5) . . . . ?
C2 C1 B1 C13 8.4(6) . . . . ?
C2 C1 B1 C19 124.2(5) . . . . ?
C2 C3 C4 C5 -2.6(8) . . . . ?
C3 C4 C5 C6 1.8(8) . . . . ?
C4 C5 C6 C1 0.9(8) . . . . ?
C6 C1 C2 C3 1.8(7) . . . . ?
C6 C1 B1 C7 69.3(5) . . . . ?
C6 C1 B1 C13 -169.9(4) . . . . ?
C6 C1 B1 C19 -54.1(5) . . . . ?
C7 C8 C9 C10 0.9(7) . . . . ?
C8 C7 C12 C11 3.5(6) . . . . ?
C8 C7 B1 C1 64.8(5) . . . . ?
C8 C7 B1 C13 -58.5(5) . . . . ?
C8 C7 B1 C19 -173.6(4) . . . . ?
C8 C9 C10 C11 0.3(8) . . . . ?
C9 C10 C11 C12 0.5(8) . . . . ?
C10 C11 C12 C7 -2.6(8) . . . . ?
C12 C7 C8 C9 -2.7(6) . . . . ?
C12 C7 B1 C1 -115.5(5) . . . . ?
C12 C7 B1 C13 121.2(4) . . . . ?
C12 C7 B1 C19 6.1(6) . . . . ?
C13 C14 C15 C16 0.7(7) . . . . ?
C14 C13 C18 C17 1.5(6) . . . . ?
C14 C13 B1 C1 -136.5(4) . . . . ?
C14 C13 B1 C7 -16.8(5) . . . . ?
C14 C13 B1 C19 104.1(4) . . . . ?
C14 C15 C16 C17 0.5(7) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C16 C17 C18 C13 -0.4(7) . . . . ?
C18 C13 C14 C15 -1.6(6) . . . . ?
C18 C13 B1 C1 50.2(5) . . . . ?
C18 C13 B1 C7 169.9(3) . . . . ?
C18 C13 B1 C19 -69.3(4) . . . . ?
C19 C20 C21 C22 -0.6(7) . . . . ?
C20 C19 C24 C23 -0.2(6) . . . . ?
C20 C19 B1 C1 172.1(3) . . . . ?
C20 C19 B1 C7 52.1(5) . . . . ?
C20 C19 B1 C13 -66.2(4) . . . . ?
C20 C21 C22 C23 -0.2(7) . . . . ?
C21 C22 C23 C24 0.9(7) . . . . ?
C22 C23 C24 C19 -0.7(7) . . . . ?
C24 C19 C20 C21 0.8(6) . . . . ?
C24 C19 B1 C1 -13.6(5) . . . . ?
C24 C19 B1 C7 -133.6(4) . . . . ?
C24 C19 B1 C13 108.1(4) . . . . ?
B1 C1 C2 C3 -176.6(5) . . . . ?
B1 C1 C6 C5 175.9(4) . . . . ?
B1 C7 C8 C9 177.0(4) . . . . ?
B1 C7 C12 C11 -176.2(4) . . . . ?
B1 C13 C14 C15 -175.4(4) . . . . ?
B1 C13 C18 C17 175.5(4) . . . . ?
B1 C19 C20 C21 175.7(4) . . . . ?
B1 C19 C24 C23 -174.8(4) . . . . ?

_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_20231203_nx_320k_0m
_database_code_depnum_ccdc_archive 'CCDC 2412187'
loop_
_audit_author_name
_audit_author_address
'Zhang Yuchen'
;Ningxia University
China
;
_audit_update_record             
;
2025-02-10 deposited with the CCDC.	2025-09-11 downloaded from the CCDC.
;
_audit_creation_date             2025-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H11 N2, C24 H20 B'
_chemical_formula_sum            'C36 H31 B N2'
_chemical_formula_weight         502.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5947(9)
_cell_length_b                   10.6548(9)
_cell_length_c                   23.6679(17)
_cell_angle_alpha                90
_cell_angle_beta                 103.405(5)
_cell_angle_gamma                90
_cell_volume                     2844.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2157
_cell_measurement_temperature    320(2)
_cell_measurement_theta_max      55.50
_cell_measurement_theta_min      3.84
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5138
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1143 before and 0.0737 after correction.
The Ratio of minimum to maximum transmission is 0.6825.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18823
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.215
_diffrn_reflns_theta_max         67.215
_diffrn_reflns_theta_min         3.840
_diffrn_ambient_temperature      320.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1742
_reflns_number_total             4985
_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       ZC5-1-CIF
_computing_data_collection       ?
_computing_data_reduction        ZC5-1-CIF
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0114(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         4985
_refine_ls_number_restraints     409
_refine_ls_R_factor_all          0.1907
_refine_ls_R_factor_gt           0.0856
_refine_ls_restrained_S_all      0.883
_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)+(0.1634P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.3016
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
N2 \\sim N1 \\sim C25 \\sim C29 \\sim C25A \\sim C29A \\sim C26 \\sim C28 \\sim
C26A \\sim C28A \\sim C27 \\sim C27A \\sim C30 \\sim C30A \\sim C31 \\sim C31A
\\sim C32 \\sim C32A \\sim C33 \\sim C36 \\sim C33A \\sim C36A \\sim C34 \\sim
C35 \\sim C34A \\sim C35A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
3. Same fragment restrains
{C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A} sigma
for 1-2: 0.01, 1-3: 0.04
as in
{C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36}
4. Others
 Sof(H2B)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(C28A)=
 Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=
 Sof(C32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=
 Sof(C36A)=Sof(H36A)=1-FVAR(1)
 Sof(H2A)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(C28)=Sof(H28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(C33)=
 Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2A), N2(H2B), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36), C25A(H25A), C26A(H26A), C28A(H28A),
 C29A(H29A), C30A(H30A), C31A(H31A), C33A(H33A), C34A(H34A), C35A(H35A),
 C36A(H36A), 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), C18(H18), C20(H20),
  C21(H21), C22(H22), C23(H23), C24(H24)
;
_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
N1 N 0.1450(4) 0.1960(5) 0.44644(16) 0.0966(12) Uani 1 1 d . U . . .
N2 N 0.5396(4) 0.2885(4) 0.83273(17) 0.1012(12) Uani 1 1 d . U . . .
H2A H 0.565666 0.302341 0.869263 0.121 Uiso 0.722(7) 1 calc R U P A 1
H2B H 0.579535 0.285941 0.868195 0.121 Uiso 0.278(7) 1 calc R U P A 2
C25 C 0.2343(10) 0.2827(14) 0.4693(5) 0.097(2) Uani 0.722(7) 1 d D U P A 1
H25 H 0.256619 0.341558 0.444890 0.117 Uiso 0.722(7) 1 calc R U P A 1
C26 C 0.2896(10) 0.2823(11) 0.5275(3) 0.098(2) Uani 0.722(7) 1 d D U P A 1
H26 H 0.346561 0.342638 0.542289 0.118 Uiso 0.722(7) 1 calc R U P A 1
C27 C 0.2607(8) 0.1932(10) 0.5637(3) 0.0892(18) Uani 0.722(7) 1 d D U P A 1
C28 C 0.1734(8) 0.1081(11) 0.5386(4) 0.099(2) Uani 0.722(7) 1 d D U P A 1
H28 H 0.150606 0.046022 0.561415 0.118 Uiso 0.722(7) 1 calc R U P A 1
C29 C 0.1201(13) 0.1142(14) 0.4806(4) 0.099(2) Uani 0.722(7) 1 d D U P A 1
H29 H 0.062325 0.054878 0.465470 0.119 Uiso 0.722(7) 1 calc R U P A 1
C30 C 0.3138(6) 0.1912(7) 0.6256(3) 0.0949(19) Uani 0.722(7) 1 d D U P A 1
H30 H 0.279458 0.137498 0.647992 0.114 Uiso 0.722(7) 1 calc R U P A 1
C31 C 0.4043(6) 0.2564(7) 0.6531(3) 0.0920(19) Uani 0.722(7) 1 d D U P A 1
H31 H 0.443387 0.304296 0.630444 0.110 Uiso 0.722(7) 1 calc R U P A 1
C32 C 0.4513(8) 0.2623(10) 0.7165(3) 0.0920(18) Uani 0.722(7) 1 d D U P A 1
C33 C 0.5597(8) 0.3190(10) 0.7390(4) 0.094(2) Uani 0.722(7) 1 d D U P A 1
H33 H 0.604272 0.350478 0.714175 0.112 Uiso 0.722(7) 1 calc R U P A 1
C34 C 0.6011(14) 0.3283(19) 0.7982(4) 0.095(2) Uani 0.722(7) 1 d D U P A 1
H34 H 0.674913 0.364244 0.813270 0.114 Uiso 0.722(7) 1 calc R U P A 1
C35 C 0.4362(12) 0.2261(10) 0.8155(5) 0.104(2) Uani 0.722(7) 1 d D U P A 1
H35 H 0.399046 0.187622 0.841775 0.125 Uiso 0.722(7) 1 calc R U P A 1
C36 C 0.3888(11) 0.2229(11) 0.7558(4) 0.105(2) Uani 0.722(7) 1 d D U P A 1
H36 H 0.311988 0.193082 0.742076 0.126 Uiso 0.722(7) 1 calc R U P A 1
C25A C 0.134(3) 0.109(4) 0.4943(12) 0.096(3) Uani 0.278(7) 1 d D U P A 2
H25A H 0.079221 0.044053 0.487336 0.116 Uiso 0.278(7) 1 calc R U P A 2
C26A C 0.206(2) 0.126(3) 0.5490(11) 0.097(3) Uani 0.278(7) 1 d D U P A 2
H26A H 0.198117 0.075462 0.579844 0.116 Uiso 0.278(7) 1 calc R U P A 2
C27A C 0.290(2) 0.218(3) 0.5568(6) 0.093(3) Uani 0.278(7) 1 d D U P A 2
C28A C 0.291(3) 0.295(3) 0.5096(9) 0.095(3) Uani 0.278(7) 1 d D U P A 2
H28A H 0.346997 0.358349 0.513296 0.114 Uiso 0.278(7) 1 calc R U P A 2
C29A C 0.211(3) 0.278(4) 0.4574(12) 0.098(3) Uani 0.278(7) 1 d D U P A 2
H29A H 0.209789 0.337955 0.428762 0.117 Uiso 0.278(7) 1 calc R U P A 2
C30A C 0.3678(16) 0.2427(18) 0.6131(6) 0.092(3) Uani 0.278(7) 1 d D U P A 2
H30A H 0.434105 0.292791 0.614470 0.110 Uiso 0.278(7) 1 calc R U P A 2
C31A C 0.3509(16) 0.1993(19) 0.6617(6) 0.092(3) Uani 0.278(7) 1 d D U P A 2
H31A H 0.290303 0.141081 0.659837 0.110 Uiso 0.278(7) 1 calc R U P A 2
C32A C 0.421(2) 0.236(3) 0.7195(6) 0.095(3) Uani 0.278(7) 1 d D U P A 2
C33A C 0.378(3) 0.199(3) 0.7669(9) 0.101(3) Uani 0.278(7) 1 d D U P A 2
H33A H 0.320149 0.136720 0.764314 0.121 Uiso 0.278(7) 1 calc R U P A 2
C34A C 0.426(3) 0.261(3) 0.8181(13) 0.103(3) Uani 0.278(7) 1 d D U P A 2
H34A H 0.377514 0.282898 0.842668 0.124 Uiso 0.278(7) 1 calc R U P A 2
C35A C 0.593(4) 0.324(5) 0.7856(12) 0.094(3) Uani 0.278(7) 1 d D U P A 2
H35A H 0.665721 0.365529 0.791866 0.113 Uiso 0.278(7) 1 calc R U P A 2
C36A C 0.529(2) 0.292(3) 0.7304(11) 0.095(3) Uani 0.278(7) 1 d D U P A 2
H36A H 0.562541 0.309104 0.699025 0.114 Uiso 0.278(7) 1 calc R U P A 2
C1 C 0.5361(4) 0.2614(5) 0.2842(2) 0.0904(14) Uani 1 1 d . . . . .
C2 C 0.4929(5) 0.3452(6) 0.2403(2) 0.1154(18) Uani 1 1 d . . . . .
H2 H 0.454694 0.416366 0.249615 0.139 Uiso 1 1 calc R U . . .
C3 C 0.5018(6) 0.3316(7) 0.1831(2) 0.128(2) Uani 1 1 d . . . . .
H3 H 0.470412 0.391790 0.155318 0.153 Uiso 1 1 calc R U . . .
C4 C 0.5579(6) 0.2279(7) 0.1685(3) 0.126(2) Uani 1 1 d . . . . .
H4 H 0.563235 0.215457 0.130333 0.151 Uiso 1 1 calc R U . . .
C5 C 0.6053(6) 0.1435(7) 0.2099(3) 0.125(2) Uani 1 1 d . . . . .
H5 H 0.644158 0.073243 0.200129 0.150 Uiso 1 1 calc R U . . .
C6 C 0.5968(5) 0.1606(6) 0.2674(2) 0.1137(17) Uani 1 1 d . . . . .
H6 H 0.632829 0.102631 0.295344 0.136 Uiso 1 1 calc R U . . .
C7 C 0.6531(4) 0.2960(5) 0.3928(2) 0.0885(13) Uani 1 1 d . . . . .
C8 C 0.7144(5) 0.4072(5) 0.3872(2) 0.1033(15) Uani 1 1 d . . . . .
H8 H 0.680145 0.463208 0.357921 0.124 Uiso 1 1 calc R U . . .
C9 C 0.8228(5) 0.4379(6) 0.4228(3) 0.1130(17) Uani 1 1 d . . . . .
H9 H 0.859373 0.513221 0.417472 0.136 Uiso 1 1 calc R U . . .
C10 C 0.8759(5) 0.3583(7) 0.4654(3) 0.1194(19) Uani 1 1 d . . . . .
H10 H 0.948698 0.378974 0.489618 0.143 Uiso 1 1 calc R U . . .
C11 C 0.8224(6) 0.2478(7) 0.4727(3) 0.124(2) Uani 1 1 d . . . . .
H11 H 0.858712 0.192462 0.501809 0.149 Uiso 1 1 calc R U . . .
C12 C 0.7131(5) 0.2180(5) 0.4365(2) 0.1064(16) Uani 1 1 d . . . . .
H12 H 0.678613 0.141498 0.441985 0.128 Uiso 1 1 calc R U . . .
C13 C 0.4300(4) 0.3849(4) 0.36092(18) 0.0826(12) Uani 1 1 d . . . . .
C14 C 0.4532(4) 0.4671(5) 0.4080(2) 0.0915(14) Uani 1 1 d . . . . .
H14 H 0.526723 0.462136 0.434022 0.110 Uiso 1 1 calc R U . . .
C15 C 0.3727(5) 0.5560(5) 0.4182(2) 0.0994(15) Uani 1 1 d . . . . .
H15 H 0.392504 0.607992 0.450591 0.119 Uiso 1 1 calc R U . . .
C16 C 0.2638(5) 0.5668(5) 0.3803(3) 0.1070(16) Uani 1 1 d . . . . .
H16 H 0.210151 0.627687 0.386001 0.128 Uiso 1 1 calc R U . . .
C17 C 0.2354(5) 0.4872(6) 0.3342(2) 0.1047(16) Uani 1 1 d . . . . .
H17 H 0.160985 0.492201 0.308969 0.126 Uiso 1 1 calc R U . . .
C18 C 0.3162(5) 0.3986(5) 0.3243(2) 0.0961(14) Uani 1 1 d . . . . .
H18 H 0.294374 0.346190 0.292202 0.115 Uiso 1 1 calc R U . . .
C19 C 0.4571(4) 0.1426(4) 0.3683(2) 0.0856(13) Uani 1 1 d . . . . .
C20 C 0.4452(5) 0.1219(5) 0.4249(2) 0.0996(15) Uani 1 1 d . . . . .
H20 H 0.479027 0.179641 0.453429 0.120 Uiso 1 1 calc R U . . .
C21 C 0.3859(5) 0.0200(6) 0.4409(3) 0.1085(16) Uani 1 1 d . . . . .
H21 H 0.380277 0.010896 0.479258 0.130 Uiso 1 1 calc R U . . .
C22 C 0.3355(5) -0.0674(6) 0.4001(3) 0.1150(18) Uani 1 1 d . . . . .
H22 H 0.297314 -0.137466 0.410492 0.138 Uiso 1 1 calc R U . . .
C23 C 0.3426(5) -0.0495(6) 0.3438(3) 0.1160(18) Uani 1 1 d . . . . .
H23 H 0.306445 -0.106477 0.315448 0.139 Uiso 1 1 calc R U . . .
C24 C 0.4028(5) 0.0522(5) 0.3286(2) 0.1017(15) Uani 1 1 d . . . . .
H24 H 0.407208 0.060557 0.290001 0.122 Uiso 1 1 calc R U . . .
B1 B 0.5208(5) 0.2719(5) 0.3517(2) 0.0834(15) 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
N1 C25 1.400(12) . ?
N1 C29 1.267(13) . ?
N1 C25A 1.49(3) . ?
N1 C29A 1.15(3) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C34 1.275(14) . ?
N2 C35 1.349(13) . ?
N2 C34A 1.32(4) . ?
N2 C35A 1.45(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.372(12) . ?
C27 C28 1.387(11) . ?
C27 C30 1.451(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.369(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.300(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.474(8) . ?
C32 C33 1.385(10) . ?
C32 C36 1.370(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(12) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.394(13) . ?
C36 H36 0.9300 . ?
C25A H25A 0.9300 . ?
C25A C26A 1.381(14) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.367(15) . ?
C27A C28A 1.381(14) . ?
C27A C30A 1.447(11) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.374(14) . ?
C29A H29A 0.9300 . ?
C30A H30A 0.9300 . ?
C30A C31A 1.297(11) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.471(11) . ?
C32A C33A 1.385(14) . ?
C32A C36A 1.364(15) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.379(16) . ?
C34A H34A 0.9300 . ?
C35A H35A 0.9300 . ?
C35A C36A 1.388(16) . ?
C36A H36A 0.9300 . ?
C1 C2 1.373(7) . ?
C1 C6 1.392(7) . ?
C1 B1 1.651(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.349(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.404(7) . ?
C7 C12 1.382(7) . ?
C7 B1 1.635(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.351(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.360(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(6) . ?
C13 C18 1.408(6) . ?
C13 B1 1.647(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.361(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(6) . ?
C19 C24 1.391(6) . ?
C19 B1 1.654(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.366(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(8) . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 N1 C25 117.7(6) . . ?
C29A N1 C25A 117.9(14) . . ?
C34 N2 H2A 118.0 . . ?
C34 N2 C35 124.1(6) . . ?
C35 N2 H2A 118.0 . . ?
C34A N2 H2B 122.0 . . ?
C34A N2 C35A 116.0(14) . . ?
C35A N2 H2B 122.0 . . ?
N1 C25 H25 119.5 . . ?
C26 C25 N1 121.1(10) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(9) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 116.4(6) . . ?
C26 C27 C30 122.2(8) . . ?
C28 C27 C30 121.4(8) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(10) . . ?
C29 C28 H28 119.5 . . ?
N1 C29 C28 123.7(11) . . ?
N1 C29 H29 118.1 . . ?
C28 C29 H29 118.1 . . ?
C27 C30 H30 116.5 . . ?
C31 C30 C27 127.0(7) . . ?
C31 C30 H30 116.5 . . ?
C30 C31 H31 116.7 . . ?
C30 C31 C32 126.6(7) . . ?
C32 C31 H31 116.7 . . ?
C33 C32 C31 119.8(7) . . ?
C36 C32 C31 123.3(7) . . ?
C36 C32 C33 116.6(6) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(10) . . ?
C34 C33 H33 120.2 . . ?
N2 C34 C33 120.9(11) . . ?
N2 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
N2 C35 H35 122.2 . . ?
N2 C35 C36 115.6(11) . . ?
C36 C35 H35 122.2 . . ?
C32 C36 C35 122.3(10) . . ?
C32 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
N1 C25A H25A 120.3 . . ?
C26A C25A N1 119(2) . . ?
C26A C25A H25A 120.3 . . ?
C25A C26A H26A 120.7 . . ?
C27A C26A C25A 119(2) . . ?
C27A C26A H26A 120.7 . . ?
C26A C27A C28A 116.8(15) . . ?
C26A C27A C30A 121.6(16) . . ?
C28A C27A C30A 121.3(17) . . ?
C27A C28A H28A 119.3 . . ?
C29A C28A C27A 121(2) . . ?
C29A C28A H28A 119.3 . . ?
N1 C29A C28A 125(3) . . ?
N1 C29A H29A 117.4 . . ?
C28A C29A H29A 117.4 . . ?
C27A C30A H30A 117.9 . . ?
C31A C30A C27A 124.3(16) . . ?
C31A C30A H30A 117.8 . . ?
C30A C31A H31A 117.7 . . ?
C30A C31A C32A 124.6(16) . . ?
C32A C31A H31A 117.7 . . ?
C33A C32A C31A 117.0(15) . . ?
C36A C32A C31A 125.1(16) . . ?
C36A C32A C33A 117.5(15) . . ?
C32A C33A H33A 122.4 . . ?
C34A C33A C32A 115(2) . . ?
C34A C33A H33A 122.4 . . ?
N2 C34A C33A 121(3) . . ?
N2 C34A H34A 119.4 . . ?
C33A C34A H34A 119.4 . . ?
N2 C35A H35A 122.3 . . ?
C36A C35A N2 115(3) . . ?
C36A C35A H35A 122.3 . . ?
C32A C36A C35A 124(2) . . ?
C32A C36A H36A 118.2 . . ?
C35A C36A H36A 118.2 . . ?
C2 C1 C6 113.9(5) . . ?
C2 C1 B1 125.9(5) . . ?
C6 C1 B1 120.2(4) . . ?
C1 C2 H2 117.5 . . ?
C1 C2 C3 125.0(6) . . ?
C3 C2 H2 117.5 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.5(6) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(6) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(6) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 122.2(5) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C8 C7 B1 120.1(5) . . ?
C12 C7 C8 113.6(5) . . ?
C12 C7 B1 126.2(5) . . ?
C7 C8 H8 118.3 . . ?
C9 C8 C7 123.4(5) . . ?
C9 C8 H8 118.3 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(6) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(6) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(6) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 123.5(5) . . ?
C7 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C14 C13 C18 114.0(4) . . ?
C14 C13 B1 123.6(4) . . ?
C18 C13 B1 122.1(4) . . ?
C13 C14 H14 118.2 . . ?
C15 C14 C13 123.7(5) . . ?
C15 C14 H14 118.2 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(5) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.1(5) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 118.6 . . ?
C17 C18 C13 122.7(5) . . ?
C17 C18 H18 118.6 . . ?
C20 C19 B1 120.6(4) . . ?
C24 C19 C20 114.2(5) . . ?
C24 C19 B1 125.0(4) . . ?
C19 C20 H20 118.2 . . ?
C21 C20 C19 123.5(5) . . ?
C21 C20 H20 118.2 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.7(6) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(6) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 H24 118.6 . . ?
C23 C24 C19 122.9(5) . . ?
C23 C24 H24 118.6 . . ?
C1 B1 C19 109.1(4) . . ?
C7 B1 C1 106.9(4) . . ?
C7 B1 C13 110.3(4) . . ?
C7 B1 C19 113.5(4) . . ?
C13 B1 C1 113.1(4) . . ?
C13 B1 C19 104.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C25 C26 C27 2.4(18) . . . . ?
N1 C25A C26A C27A -3(5) . . . . ?
N2 C35 C36 C32 10.2(17) . . . . ?
N2 C35A C36A C32A 3(6) . . . . ?
C25 N1 C29 C28 2(2) . . . . ?
C25 C26 C27 C28 -1.2(16) . . . . ?
C25 C26 C27 C30 -178.1(11) . . . . ?
C26 C27 C28 C29 0.2(16) . . . . ?
C26 C27 C30 C31 -11.2(15) . . . . ?
C27 C28 C29 N1 0(2) . . . . ?
C27 C30 C31 C32 174.2(9) . . . . ?
C28 C27 C30 C31 172.1(9) . . . . ?
C29 N1 C25 C26 -2.6(18) . . . . ?
C30 C27 C28 C29 177.1(12) . . . . ?
C30 C31 C32 C33 169.2(9) . . . . ?
C30 C31 C32 C36 -16.2(15) . . . . ?
C31 C32 C33 C34 177.6(12) . . . . ?
C31 C32 C36 C35 178.2(12) . . . . ?
C32 C33 C34 N2 -2(2) . . . . ?
C33 C32 C36 C35 -7.1(17) . . . . ?
C34 N2 C35 C36 -9.5(18) . . . . ?
C35 N2 C34 C33 6(2) . . . . ?
C36 C32 C33 C34 2.6(16) . . . . ?
C25A N1 C29A C28A 8(6) . . . . ?
C25A C26A C27A C28A 4(5) . . . . ?
C25A C26A C27A C30A 179(3) . . . . ?
C26A C27A C28A C29A 0(5) . . . . ?
C26A C27A C30A C31A -14(4) . . . . ?
C27A C28A C29A N1 -7(6) . . . . ?
C27A C30A C31A C32A -172(3) . . . . ?
C28A C27A C30A C31A 160(3) . . . . ?
C29A N1 C25A C26A -3(5) . . . . ?
C30A C27A C28A C29A -174(3) . . . . ?
C30A C31A C32A C33A 168(3) . . . . ?
C30A C31A C32A C36A -18(4) . . . . ?
C31A C32A C33A C34A -164(3) . . . . ?
C31A C32A C36A C35A -180(4) . . . . ?
C32A C33A C34A N2 -39(5) . . . . ?
C33A C32A C36A C35A -6(5) . . . . ?
C34A N2 C35A C36A -17(5) . . . . ?
C35A N2 C34A C33A 36(5) . . . . ?
C36A C32A C33A C34A 22(5) . . . . ?
C1 C2 C3 C4 -0.2(10) . . . . ?
C2 C1 C6 C5 -3.9(8) . . . . ?
C2 C1 B1 C7 -113.2(6) . . . . ?
C2 C1 B1 C13 8.4(7) . . . . ?
C2 C1 B1 C19 123.7(5) . . . . ?
C2 C3 C4 C5 -1.7(10) . . . . ?
C3 C4 C5 C6 0.6(10) . . . . ?
C4 C5 C6 C1 2.4(10) . . . . ?
C6 C1 C2 C3 2.9(9) . . . . ?
C6 C1 B1 C7 67.1(6) . . . . ?
C6 C1 B1 C13 -171.3(5) . . . . ?
C6 C1 B1 C19 -56.0(6) . . . . ?
C7 C8 C9 C10 0.7(9) . . . . ?
C8 C7 C12 C11 1.7(8) . . . . ?
C8 C7 B1 C1 64.9(6) . . . . ?
C8 C7 B1 C13 -58.4(6) . . . . ?
C8 C7 B1 C19 -174.7(4) . . . . ?
C8 C9 C10 C11 0.4(9) . . . . ?
C9 C10 C11 C12 -0.4(10) . . . . ?
C10 C11 C12 C7 -0.8(10) . . . . ?
C12 C7 C8 C9 -1.7(8) . . . . ?
C12 C7 B1 C1 -118.1(5) . . . . ?
C12 C7 B1 C13 118.6(5) . . . . ?
C12 C7 B1 C19 2.3(7) . . . . ?
C13 C14 C15 C16 -0.7(8) . . . . ?
C14 C13 C18 C17 0.6(7) . . . . ?
C14 C13 B1 C1 -136.4(4) . . . . ?
C14 C13 B1 C7 -16.7(6) . . . . ?
C14 C13 B1 C19 105.3(5) . . . . ?
C14 C15 C16 C17 2.0(8) . . . . ?
C15 C16 C17 C18 -2.0(8) . . . . ?
C16 C17 C18 C13 0.6(8) . . . . ?
C18 C13 C14 C15 -0.6(7) . . . . ?
C18 C13 B1 C1 49.9(6) . . . . ?
C18 C13 B1 C7 169.5(4) . . . . ?
C18 C13 B1 C19 -68.4(5) . . . . ?
C19 C20 C21 C22 0.3(9) . . . . ?
C20 C19 C24 C23 -0.1(7) . . . . ?
C20 C19 B1 C1 173.3(4) . . . . ?
C20 C19 B1 C7 54.2(6) . . . . ?
C20 C19 B1 C13 -65.8(5) . . . . ?
C20 C21 C22 C23 -1.8(9) . . . . ?
C21 C22 C23 C24 2.2(9) . . . . ?
C22 C23 C24 C19 -1.3(9) . . . . ?
C24 C19 C20 C21 0.6(7) . . . . ?
C24 C19 B1 C1 -12.4(6) . . . . ?
C24 C19 B1 C7 -131.5(5) . . . . ?
C24 C19 B1 C13 108.6(5) . . . . ?
B1 C1 C2 C3 -176.8(5) . . . . ?
B1 C1 C6 C5 175.8(5) . . . . ?
B1 C7 C8 C9 175.7(5) . . . . ?
B1 C7 C12 C11 -175.4(5) . . . . ?
B1 C13 C14 C15 -174.8(4) . . . . ?
B1 C13 C18 C17 174.9(5) . . . . ?
B1 C19 C20 C21 175.5(5) . . . . ?
B1 C19 C24 C23 -174.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT026_20231203_nx_320k_0m 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 35% Check
RESPONSE: We attribute this low ratio to the bad diffraction and 
lowresolution.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_20231203_nx_230k_0m
_database_code_depnum_ccdc_archive 'CCDC 2412184'
loop_
_audit_author_name
_audit_author_address
'Zhang Yuchen'
;Ningxia University
China
;
_audit_update_record             
;
2025-02-10 deposited with the CCDC.	2025-09-11 downloaded from the CCDC.
;
_audit_creation_date             2025-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H11 N2, C24 H20 B'
_chemical_formula_sum            'C36 H31 B N2'
_chemical_formula_weight         502.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4902(8)
_cell_length_b                   10.5660(7)
_cell_length_c                   23.4778(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.284(5)
_cell_angle_gamma                90
_cell_volume                     2785.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1688
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      65.09
_cell_measurement_theta_min      3.85
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5664
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1134 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.7524.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1506
_diffrn_reflns_av_unetI/netI     0.1125
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16809
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.394
_diffrn_reflns_theta_max         67.394
_diffrn_reflns_theta_min         3.854
_diffrn_ambient_temperature      230.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2235
_reflns_number_total             4885
_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       ZC5-1-CIF
_computing_data_collection       ?
_computing_data_reduction        ZC5-1-CIF
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0095(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         4885
_refine_ls_number_restraints     421
_refine_ls_R_factor_all          0.1645
_refine_ls_R_factor_gt           0.0768
_refine_ls_restrained_S_all      0.959
_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)+(0.1134P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.2334
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
N2 \\sim N1 \\sim C25 \\sim C29 \\sim C25A \\sim C29A \\sim C26 \\sim C28 \\sim
C26A \\sim C28A \\sim C27 \\sim C27A \\sim C30 \\sim C30A \\sim C31 \\sim C31A
\\sim C32 \\sim C32A \\sim C33 \\sim C36 \\sim C33A \\sim C36A \\sim C34 \\sim
C35 \\sim C34A \\sim C35A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
3. Same fragment restrains
{C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A} sigma
for 1-2: 0.01, 1-3: 0.04
as in
{C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36}
4. Others
 Sof(H2B)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(C28A)=
 Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=
 Sof(C32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=
 Sof(C36A)=Sof(H36A)=1-FVAR(1)
 Sof(H2A)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(C28)=Sof(H28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(C33)=
 Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2A), N2(H2B), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36), C25A(H25A), C26A(H26A), C28A(H28A),
 C29A(H29A), C30A(H30A), C31A(H31A), C33A(H33A), C34A(H34A), C35A(H35A),
 C36A(H36A), 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), C18(H18), C20(H20),
  C21(H21), C22(H22), C23(H23), C24(H24)
;
_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
N1 N 0.1406(3) 0.1956(3) 0.44182(13) 0.0572(8) Uani 1 1 d . U . . .
N2 N 0.5330(3) 0.2816(3) 0.82920(14) 0.0598(9) Uani 1 1 d . U . . .
H2A H 0.558941 0.293768 0.866386 0.072 Uiso 0.638(6) 1 calc R U P A 1
H2B H 0.572607 0.293946 0.864681 0.072 Uiso 0.362(6) 1 calc R U P A 2
C25 C 0.2280(15) 0.2810(19) 0.4651(5) 0.058(2) Uani 0.638(6) 1 d D U P A 1
H25 H 0.248701 0.343979 0.440713 0.069 Uiso 0.638(6) 1 calc R U P A 1
C26 C 0.2865(11) 0.2777(10) 0.5227(4) 0.0574(19) Uani 0.638(6) 1 d D U P A 1
H26 H 0.346289 0.337290 0.537015 0.069 Uiso 0.638(6) 1 calc R U P A 1
C27 C 0.2568(7) 0.1863(8) 0.5593(3) 0.0518(17) Uani 0.638(6) 1 d D U P A 1
C28 C 0.1692(8) 0.0997(10) 0.5347(4) 0.0580(18) Uani 0.638(6) 1 d D U P A 1
H28 H 0.147243 0.034722 0.557620 0.070 Uiso 0.638(6) 1 calc R U P A 1
C29 C 0.1148(14) 0.1095(18) 0.4768(5) 0.058(2) Uani 0.638(6) 1 d D U P A 1
H29 H 0.055333 0.050271 0.461437 0.070 Uiso 0.638(6) 1 calc R U P A 1
C30 C 0.3095(5) 0.1824(6) 0.6220(3) 0.0555(16) Uani 0.638(6) 1 d D U P A 1
H30 H 0.272628 0.129399 0.645080 0.067 Uiso 0.638(6) 1 calc R U P A 1
C31 C 0.4036(5) 0.2464(6) 0.6488(3) 0.0573(16) Uani 0.638(6) 1 d D U P A 1
H31 H 0.446376 0.291864 0.625607 0.069 Uiso 0.638(6) 1 calc R U P A 1
C32 C 0.4467(7) 0.2519(8) 0.7121(3) 0.0537(17) Uani 0.638(6) 1 d D U P A 1
C33 C 0.5598(7) 0.3040(9) 0.7344(4) 0.0553(18) Uani 0.638(6) 1 d D U P A 1
H33 H 0.608837 0.330350 0.709285 0.066 Uiso 0.638(6) 1 calc R U P A 1
C34 C 0.5977(12) 0.3158(15) 0.7950(4) 0.0536(19) Uani 0.638(6) 1 d D U P A 1
H34 H 0.673280 0.350031 0.810489 0.064 Uiso 0.638(6) 1 calc R U P A 1
C35 C 0.4210(14) 0.2249(17) 0.8104(5) 0.065(2) Uani 0.638(6) 1 d D U P A 1
H35 H 0.376175 0.195449 0.836836 0.078 Uiso 0.638(6) 1 calc R U P A 1
C36 C 0.3813(10) 0.2149(11) 0.7523(4) 0.0617(19) Uani 0.638(6) 1 d D U P A 1
H36 H 0.304934 0.180902 0.738400 0.074 Uiso 0.638(6) 1 calc R U P A 1
C25A C 0.132(3) 0.111(3) 0.4869(10) 0.060(3) Uani 0.362(6) 1 d D U P A 2
H25A H 0.078204 0.043167 0.479114 0.072 Uiso 0.362(6) 1 calc R U P A 2
C26A C 0.2016(14) 0.1240(17) 0.5421(8) 0.057(2) Uani 0.362(6) 1 d D U P A 2
H26A H 0.190741 0.069479 0.572153 0.068 Uiso 0.362(6) 1 calc R U P A 2
C27A C 0.2869(13) 0.2177(15) 0.5531(4) 0.052(2) Uani 0.362(6) 1 d D U P A 2
C28A C 0.291(2) 0.2986(18) 0.5070(7) 0.055(3) Uani 0.362(6) 1 d D U P A 2
H28A H 0.345289 0.366061 0.512862 0.066 Uiso 0.362(6) 1 calc R U P A 2
C29A C 0.217(3) 0.284(3) 0.4530(9) 0.056(3) Uani 0.362(6) 1 d D U P A 2
H29A H 0.224029 0.340631 0.423216 0.068 Uiso 0.362(6) 1 calc R U P A 2
C30A C 0.3636(10) 0.2370(11) 0.6106(4) 0.054(2) Uani 0.362(6) 1 d D U P A 2
H30A H 0.430671 0.289218 0.612725 0.064 Uiso 0.362(6) 1 calc R U P A 2
C31A C 0.3468(10) 0.1877(11) 0.6596(4) 0.056(2) Uani 0.362(6) 1 d D U P A 2
H31A H 0.287261 0.125759 0.657285 0.068 Uiso 0.362(6) 1 calc R U P A 2
C32A C 0.4148(13) 0.2228(16) 0.7174(5) 0.056(2) Uani 0.362(6) 1 d D U P A 2
C33A C 0.3681(18) 0.194(2) 0.7666(6) 0.059(3) Uani 0.362(6) 1 d D U P A 2
H33A H 0.297230 0.148011 0.763415 0.071 Uiso 0.362(6) 1 calc R U P A 2
C34A C 0.432(2) 0.238(3) 0.8206(9) 0.062(3) Uani 0.362(6) 1 d D U P A 2
H34A H 0.394482 0.234415 0.852440 0.074 Uiso 0.362(6) 1 calc R U P A 2
C35A C 0.588(2) 0.313(3) 0.7788(7) 0.053(3) Uani 0.362(6) 1 d D U P A 2
H35A H 0.662998 0.353179 0.783718 0.064 Uiso 0.362(6) 1 calc R U P A 2
C36A C 0.5242(14) 0.2807(16) 0.7261(7) 0.054(2) Uani 0.362(6) 1 d D U P A 2
H36A H 0.555984 0.298533 0.693292 0.065 Uiso 0.362(6) 1 calc R U P A 2
C1 C 0.5362(3) 0.2692(4) 0.28301(17) 0.0559(10) Uani 1 1 d . . . . .
C2 C 0.4960(4) 0.3586(4) 0.24023(19) 0.0705(12) Uani 1 1 d . . . . .
H2 H 0.459658 0.432325 0.250565 0.085 Uiso 1 1 calc R U . . .
C3 C 0.5067(4) 0.3446(5) 0.1832(2) 0.0796(14) Uani 1 1 d . . . . .
H3 H 0.479450 0.409078 0.156045 0.096 Uiso 1 1 calc R U . . .
C4 C 0.5571(4) 0.2368(5) 0.1655(2) 0.0764(13) Uani 1 1 d . . . . .
H4 H 0.560940 0.224857 0.126271 0.092 Uiso 1 1 calc R U . . .
C5 C 0.6011(4) 0.1480(5) 0.2068(2) 0.0768(13) Uani 1 1 d . . . . .
H5 H 0.638414 0.075264 0.196074 0.092 Uiso 1 1 calc R U . . .
C6 C 0.5915(4) 0.1637(4) 0.26425(19) 0.0677(12) Uani 1 1 d . . . . .
H6 H 0.623342 0.101142 0.291626 0.081 Uiso 1 1 calc R U . . .
C7 C 0.6517(3) 0.3025(4) 0.39207(16) 0.0531(10) Uani 1 1 d . . . . .
C8 C 0.7113(3) 0.4172(4) 0.38731(18) 0.0601(11) Uani 1 1 d . . . . .
H8 H 0.674854 0.476292 0.359182 0.072 Uiso 1 1 calc R U . . .
C9 C 0.8208(4) 0.4471(4) 0.4220(2) 0.0684(12) Uani 1 1 d . . . . .
H9 H 0.856775 0.525222 0.417288 0.082 Uiso 1 1 calc R U . . .
C10 C 0.8773(4) 0.3628(5) 0.4634(2) 0.0728(13) Uani 1 1 d . . . . .
H10 H 0.951030 0.383233 0.487714 0.087 Uiso 1 1 calc R U . . .
C11 C 0.8240(4) 0.2482(5) 0.4688(2) 0.0716(12) Uani 1 1 d . . . . .
H11 H 0.862004 0.189120 0.496524 0.086 Uiso 1 1 calc R U . . .
C12 C 0.7144(3) 0.2191(4) 0.43333(18) 0.0636(11) Uani 1 1 d . . . . .
H12 H 0.680926 0.139350 0.437396 0.076 Uiso 1 1 calc R U . . .
C13 C 0.4281(3) 0.3925(4) 0.36150(16) 0.0505(9) Uani 1 1 d . . . . .
C14 C 0.4491(3) 0.4738(4) 0.40919(17) 0.0545(10) Uani 1 1 d . . . . .
H14 H 0.522749 0.467888 0.435731 0.065 Uiso 1 1 calc R U . . .
C15 C 0.3675(4) 0.5634(4) 0.4199(2) 0.0643(11) Uani 1 1 d . . . . .
H15 H 0.386422 0.615821 0.452960 0.077 Uiso 1 1 calc R U . . .
C16 C 0.2593(4) 0.5746(4) 0.3820(2) 0.0670(12) Uani 1 1 d . . . . .
H16 H 0.203705 0.635319 0.388440 0.080 Uiso 1 1 calc R U . . .
C17 C 0.2333(4) 0.4955(4) 0.33422(19) 0.0660(12) Uani 1 1 d . . . . .
H17 H 0.159272 0.502050 0.308047 0.079 Uiso 1 1 calc R U . . .
C18 C 0.3162(3) 0.4058(4) 0.32448(17) 0.0570(10) Uani 1 1 d . . . . .
H18 H 0.295999 0.352493 0.291819 0.068 Uiso 1 1 calc R U . . .
C19 C 0.4548(3) 0.1487(4) 0.36805(16) 0.0511(9) Uani 1 1 d . . . . .
C20 C 0.4471(3) 0.1237(4) 0.42606(17) 0.0580(10) Uani 1 1 d . . . . .
H20 H 0.484194 0.179885 0.455381 0.070 Uiso 1 1 calc R U . . .
C21 C 0.3871(4) 0.0195(4) 0.4419(2) 0.0655(11) Uani 1 1 d . . . . .
H21 H 0.385433 0.006034 0.481324 0.079 Uiso 1 1 calc R U . . .
C22 C 0.3303(4) -0.0636(4) 0.4004(2) 0.0685(12) Uani 1 1 d . . . . .
H22 H 0.290156 -0.134410 0.410974 0.082 Uiso 1 1 calc R U . . .
C23 C 0.3330(4) -0.0419(4) 0.3432(2) 0.0736(13) Uani 1 1 d . . . . .
H23 H 0.292754 -0.096962 0.314113 0.088 Uiso 1 1 calc R U . . .
C24 C 0.3950(3) 0.0613(4) 0.32780(18) 0.0628(11) Uani 1 1 d . . . . .
H24 H 0.396637 0.072669 0.288261 0.075 Uiso 1 1 calc R U . . .
B1 B 0.5194(4) 0.2780(4) 0.35110(19) 0.0518(11) 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
N1 C25 1.374(16) . ?
N1 C29 1.300(16) . ?
N1 C25A 1.40(3) . ?
N1 C29A 1.27(3) . ?
N2 H2A 0.8700 . ?
N2 H2B 0.8700 . ?
N2 C34 1.257(13) . ?
N2 C35 1.403(13) . ?
N2 C34A 1.22(2) . ?
N2 C35A 1.50(2) . ?
C25 H25 0.9400 . ?
C25 C26 1.376(11) . ?
C26 H26 0.9400 . ?
C26 C27 1.384(10) . ?
C27 C28 1.392(9) . ?
C27 C30 1.467(7) . ?
C28 H28 0.9400 . ?
C28 C29 1.374(11) . ?
C29 H29 0.9400 . ?
C30 H30 0.9400 . ?
C30 C31 1.317(7) . ?
C31 H31 0.9400 . ?
C31 C32 1.464(7) . ?
C32 C33 1.406(9) . ?
C32 C36 1.382(10) . ?
C33 H33 0.9400 . ?
C33 C34 1.403(10) . ?
C34 H34 0.9400 . ?
C35 H35 0.9400 . ?
C35 C36 1.346(12) . ?
C36 H36 0.9400 . ?
C25A H25A 0.9400 . ?
C25A C26A 1.376(14) . ?
C26A H26A 0.9400 . ?
C26A C27A 1.378(13) . ?
C27A C28A 1.387(11) . ?
C27A C30A 1.461(9) . ?
C28A H28A 0.9400 . ?
C28A C29A 1.374(14) . ?
C29A H29A 0.9400 . ?
C30A H30A 0.9400 . ?
C30A C31A 1.313(9) . ?
C31A H31A 0.9400 . ?
C31A C32A 1.464(9) . ?
C32A C33A 1.405(11) . ?
C32A C36A 1.373(13) . ?
C33A H33A 0.9400 . ?
C33A C34A 1.402(14) . ?
C34A H34A 0.9400 . ?
C35A H35A 0.9400 . ?
C35A C36A 1.344(14) . ?
C36A H36A 0.9400 . ?
C1 C2 1.384(6) . ?
C1 C6 1.400(6) . ?
C1 B1 1.653(6) . ?
C2 H2 0.9400 . ?
C2 C3 1.379(6) . ?
C3 H3 0.9400 . ?
C3 C4 1.381(7) . ?
C4 H4 0.9400 . ?
C4 C5 1.366(7) . ?
C5 H5 0.9400 . ?
C5 C6 1.387(6) . ?
C6 H6 0.9400 . ?
C7 C8 1.408(5) . ?
C7 C12 1.391(5) . ?
C7 B1 1.637(6) . ?
C8 H8 0.9400 . ?
C8 C9 1.382(6) . ?
C9 H9 0.9400 . ?
C9 C10 1.376(6) . ?
C10 H10 0.9400 . ?
C10 C11 1.375(6) . ?
C11 H11 0.9400 . ?
C11 C12 1.388(6) . ?
C12 H12 0.9400 . ?
C13 C14 1.391(5) . ?
C13 C18 1.397(5) . ?
C13 B1 1.653(6) . ?
C14 H14 0.9400 . ?
C14 C15 1.393(5) . ?
C15 H15 0.9400 . ?
C15 C16 1.372(6) . ?
C16 H16 0.9400 . ?
C16 C17 1.379(6) . ?
C17 H17 0.9400 . ?
C17 C18 1.397(6) . ?
C18 H18 0.9400 . ?
C19 C20 1.409(5) . ?
C19 C24 1.393(5) . ?
C19 B1 1.644(6) . ?
C20 H20 0.9400 . ?
C20 C21 1.391(6) . ?
C21 H21 0.9400 . ?
C21 C22 1.370(6) . ?
C22 H22 0.9400 . ?
C22 C23 1.370(6) . ?
C23 H23 0.9400 . ?
C23 C24 1.391(6) . ?
C24 H24 0.9400 . ?

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
C29 N1 C25 117.0(6) . . ?
C29A N1 C25A 117.8(10) . . ?
C34 N2 H2A 118.4 . . ?
C34 N2 C35 123.3(6) . . ?
C35 N2 H2A 118.4 . . ?
C34A N2 H2B 119.9 . . ?
C34A N2 C35A 120.1(10) . . ?
C35A N2 H2B 119.9 . . ?
N1 C25 H25 118.8 . . ?
N1 C25 C26 122.4(12) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(10) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 116.9(6) . . ?
C26 C27 C30 122.7(7) . . ?
C28 C27 C30 120.4(7) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(10) . . ?
C29 C28 H28 120.0 . . ?
N1 C29 C28 124.0(11) . . ?
N1 C29 H29 118.0 . . ?
C28 C29 H29 118.0 . . ?
C27 C30 H30 117.1 . . ?
C31 C30 C27 125.9(7) . . ?
C31 C30 H30 117.1 . . ?
C30 C31 H31 117.6 . . ?
C30 C31 C32 124.9(6) . . ?
C32 C31 H31 117.6 . . ?
C33 C32 C31 118.6(7) . . ?
C36 C32 C31 124.5(7) . . ?
C36 C32 C33 116.8(6) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 C32 118.3(9) . . ?
C34 C33 H33 120.8 . . ?
N2 C34 C33 121.6(10) . . ?
N2 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
N2 C35 H35 121.9 . . ?
C36 C35 N2 116.3(12) . . ?
C36 C35 H35 121.9 . . ?
C32 C36 H36 118.2 . . ?
C35 C36 C32 123.6(10) . . ?
C35 C36 H36 118.2 . . ?
N1 C25A H25A 119.1 . . ?
C26A C25A N1 122(2) . . ?
C26A C25A H25A 119.1 . . ?
C25A C26A H26A 120.2 . . ?
C25A C26A C27A 119.7(17) . . ?
C27A C26A H26A 120.2 . . ?
C26A C27A C28A 115.8(11) . . ?
C26A C27A C30A 122.6(12) . . ?
C28A C27A C30A 121.5(12) . . ?
C27A C28A H28A 118.9 . . ?
C29A C28A C27A 122.2(18) . . ?
C29A C28A H28A 118.9 . . ?
N1 C29A C28A 123(2) . . ?
N1 C29A H29A 118.7 . . ?
C28A C29A H29A 118.7 . . ?
C27A C30A H30A 117.2 . . ?
C31A C30A C27A 125.5(11) . . ?
C31A C30A H30A 117.2 . . ?
C30A C31A H31A 117.9 . . ?
C30A C31A C32A 124.2(11) . . ?
C32A C31A H31A 117.9 . . ?
C33A C32A C31A 119.1(11) . . ?
C36A C32A C31A 122.8(12) . . ?
C36A C32A C33A 118.1(11) . . ?
C32A C33A H33A 121.5 . . ?
C34A C33A C32A 117.0(17) . . ?
C34A C33A H33A 121.5 . . ?
N2 C34A C33A 125(2) . . ?
N2 C34A H34A 117.7 . . ?
C33A C34A H34A 117.7 . . ?
N2 C35A H35A 122.3 . . ?
C36A C35A N2 115.3(17) . . ?
C36A C35A H35A 122.3 . . ?
C32A C36A H36A 118.1 . . ?
C35A C36A C32A 123.9(16) . . ?
C35A C36A H36A 118.1 . . ?
C2 C1 C6 114.7(4) . . ?
C2 C1 B1 125.0(4) . . ?
C6 C1 B1 120.2(4) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 C1 123.1(4) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(5) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(5) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 118.8 . . ?
C5 C6 C1 122.4(4) . . ?
C5 C6 H6 118.8 . . ?
C8 C7 B1 119.7(3) . . ?
C12 C7 C8 114.3(4) . . ?
C12 C7 B1 126.0(4) . . ?
C7 C8 H8 118.4 . . ?
C9 C8 C7 123.2(4) . . ?
C9 C8 H8 118.4 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(4) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 118.4 . . ?
C11 C12 C7 123.2(4) . . ?
C11 C12 H12 118.4 . . ?
C14 C13 C18 114.7(4) . . ?
C14 C13 B1 124.3(3) . . ?
C18 C13 B1 120.7(3) . . ?
C13 C14 H14 118.1 . . ?
C13 C14 C15 123.9(4) . . ?
C15 C14 H14 118.1 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.0(4) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 118.8 . . ?
C17 C18 C13 122.4(4) . . ?
C17 C18 H18 118.8 . . ?
C20 C19 B1 121.0(3) . . ?
C24 C19 C20 114.1(4) . . ?
C24 C19 B1 124.7(4) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 C19 123.0(4) . . ?
C21 C20 H20 118.5 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(4) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(4) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 118.3 . . ?
C23 C24 C19 123.3(4) . . ?
C23 C24 H24 118.3 . . ?
C1 B1 C13 113.1(3) . . ?
C7 B1 C1 107.0(3) . . ?
C7 B1 C13 109.7(3) . . ?
C7 B1 C19 113.5(3) . . ?
C19 B1 C1 109.8(3) . . ?
C19 B1 C13 103.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C25 C26 C27 0(2) . . . . ?
N1 C25A C26A C27A -4(4) . . . . ?
N2 C35 C36 C32 3(2) . . . . ?
N2 C35A C36A C32A 0(3) . . . . ?
C25 N1 C29 C28 0(2) . . . . ?
C25 C26 C27 C28 1.3(16) . . . . ?
C25 C26 C27 C30 -175.7(12) . . . . ?
C26 C27 C28 C29 -1.4(15) . . . . ?
C26 C27 C30 C31 -13.3(13) . . . . ?
C27 C28 C29 N1 1(2) . . . . ?
C27 C30 C31 C32 172.8(8) . . . . ?
C28 C27 C30 C31 169.8(8) . . . . ?
C29 N1 C25 C26 0(2) . . . . ?
C30 C27 C28 C29 175.6(11) . . . . ?
C30 C31 C32 C33 168.4(8) . . . . ?
C30 C31 C32 C36 -14.9(13) . . . . ?
C31 C32 C33 C34 176.4(10) . . . . ?
C31 C32 C36 C35 -177.6(14) . . . . ?
C32 C33 C34 N2 -0.3(18) . . . . ?
C33 C32 C36 C35 -0.9(18) . . . . ?
C34 N2 C35 C36 -4(2) . . . . ?
C35 N2 C34 C33 3(2) . . . . ?
C36 C32 C33 C34 -0.6(14) . . . . ?
C25A N1 C29A C28A 0(4) . . . . ?
C25A C26A C27A C28A 4(3) . . . . ?
C25A C26A C27A C30A -180(2) . . . . ?
C26A C27A C28A C29A -2(3) . . . . ?
C26A C27A C30A C31A -14(2) . . . . ?
C27A C28A C29A N1 1(4) . . . . ?
C27A C30A C31A C32A -170.8(14) . . . . ?
C28A C27A C30A C31A 161.7(16) . . . . ?
C29A N1 C25A C26A 2(4) . . . . ?
C30A C27A C28A C29A -178(2) . . . . ?
C30A C31A C32A C33A 161.0(15) . . . . ?
C30A C31A C32A C36A -20(2) . . . . ?
C31A C32A C33A C34A -175(2) . . . . ?
C31A C32A C36A C35A -179.7(19) . . . . ?
C32A C33A C34A N2 -12(4) . . . . ?
C33A C32A C36A C35A -1(3) . . . . ?
C34A N2 C35A C36A -6(3) . . . . ?
C35A N2 C34A C33A 12(4) . . . . ?
C36A C32A C33A C34A 6(3) . . . . ?
C1 C2 C3 C4 1.4(8) . . . . ?
C2 C1 C6 C5 -2.3(6) . . . . ?
C2 C1 B1 C7 -110.6(4) . . . . ?
C2 C1 B1 C13 10.3(6) . . . . ?
C2 C1 B1 C19 125.8(4) . . . . ?
C2 C3 C4 C5 -3.2(7) . . . . ?
C3 C4 C5 C6 2.3(7) . . . . ?
C4 C5 C6 C1 0.5(7) . . . . ?
C6 C1 C2 C3 1.4(7) . . . . ?
C6 C1 B1 C7 71.4(5) . . . . ?
C6 C1 B1 C13 -167.7(4) . . . . ?
C6 C1 B1 C19 -52.3(5) . . . . ?
C7 C8 C9 C10 0.4(7) . . . . ?
C8 C7 C12 C11 2.7(6) . . . . ?
C8 C7 B1 C1 66.4(5) . . . . ?
C8 C7 B1 C13 -56.6(5) . . . . ?
C8 C7 B1 C19 -172.2(3) . . . . ?
C8 C9 C10 C11 1.3(7) . . . . ?
C9 C10 C11 C12 -0.8(7) . . . . ?
C10 C11 C12 C7 -1.3(7) . . . . ?
C12 C7 C8 C9 -2.3(6) . . . . ?
C12 C7 B1 C1 -114.1(4) . . . . ?
C12 C7 B1 C13 122.9(4) . . . . ?
C12 C7 B1 C19 7.2(6) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C14 C13 C18 C17 1.2(6) . . . . ?
C14 C13 B1 C1 -137.1(4) . . . . ?
C14 C13 B1 C7 -17.7(5) . . . . ?
C14 C13 B1 C19 104.0(4) . . . . ?
C14 C15 C16 C17 0.7(6) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C16 C17 C18 C13 -0.6(6) . . . . ?
C18 C13 C14 C15 -0.8(6) . . . . ?
C18 C13 B1 C1 49.3(5) . . . . ?
C18 C13 B1 C7 168.7(3) . . . . ?
C18 C13 B1 C19 -69.6(4) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C20 C19 C24 C23 -0.1(6) . . . . ?
C20 C19 B1 C1 170.0(3) . . . . ?
C20 C19 B1 C7 50.3(5) . . . . ?
C20 C19 B1 C13 -68.8(4) . . . . ?
C20 C21 C22 C23 -0.5(6) . . . . ?
C21 C22 C23 C24 1.6(7) . . . . ?
C22 C23 C24 C19 -1.4(7) . . . . ?
C24 C19 C20 C21 1.2(6) . . . . ?
C24 C19 B1 C1 -15.8(5) . . . . ?
C24 C19 B1 C7 -135.6(4) . . . . ?
C24 C19 B1 C13 105.4(4) . . . . ?
B1 C1 C2 C3 -176.7(4) . . . . ?
B1 C1 C6 C5 175.9(4) . . . . ?
B1 C7 C8 C9 177.2(4) . . . . ?
B1 C7 C12 C11 -176.7(4) . . . . ?
B1 C13 C14 C15 -174.8(4) . . . . ?
B1 C13 C18 C17 175.4(4) . . . . ?
B1 C19 C20 C21 176.0(4) . . . . ?
B1 C19 C24 C23 -174.6(4) . . . . ?

_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_20231203_nx_200k_0m
_database_code_depnum_ccdc_archive 'CCDC 2412183'
loop_
_audit_author_name
_audit_author_address
'Zhang Yuchen'
;Ningxia University
China
;
_audit_update_record             
;
2025-02-10 deposited with the CCDC.	2025-09-11 downloaded from the CCDC.
;
_audit_creation_date             2025-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H11 N2, C24 H20 B'
_chemical_formula_sum            'C36 H31 B N2'
_chemical_formula_weight         502.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4651(9)
_cell_length_b                   10.5281(11)
_cell_length_c                   23.440(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.002(7)
_cell_angle_gamma                90
_cell_volume                     2767.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1837
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      64.34
_cell_measurement_theta_min      3.86
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1638
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17027
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        66.775
_diffrn_reflns_theta_max         66.775
_diffrn_reflns_theta_min         3.856
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2213
_reflns_number_total             4837
_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       ZC5-1-CIF
_computing_data_collection       ?
_computing_data_reduction        ZC5-1-CIF
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0077(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         4837
_refine_ls_number_restraints     409
_refine_ls_R_factor_all          0.1686
_refine_ls_R_factor_gt           0.0753
_refine_ls_restrained_S_all      0.955
_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)+(0.1089P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.2264
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
N2 \\sim N1 \\sim C25 \\sim C29 \\sim C25A \\sim C29A \\sim C26 \\sim C28 \\sim
C26A \\sim C28A \\sim C27 \\sim C27A \\sim C30 \\sim C30A \\sim C31 \\sim C31A
\\sim C32 \\sim C32A \\sim C33 \\sim C36 \\sim C33A \\sim C36A \\sim C34 \\sim
C35 \\sim C34A \\sim C35A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
3. Same fragment restrains
{C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A} sigma
for 1-2: 0.01, 1-3: 0.04
as in
{C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36}
4. Others
 Sof(H2B)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(C28A)=
 Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=
 Sof(C32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=
 Sof(C36A)=Sof(H36A)=1-FVAR(1)
 Sof(H2A)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(C28)=Sof(H28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(C33)=
 Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2A), N2(H2B), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36), C25A(H25A), C26A(H26A), C28A(H28A),
 C29A(H29A), C30A(H30A), C31A(H31A), C33A(H33A), C34A(H34A), C35A(H35A),
 C36A(H36A), 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), C18(H18), C20(H20),
  C21(H21), C22(H22), C23(H23), C24(H24)
;
_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
N1 N 0.1399(2) 0.1947(3) 0.44095(14) 0.0526(9) Uani 1 1 d . U . . .
N2 N 0.5316(3) 0.2807(3) 0.82830(14) 0.0533(9) Uani 1 1 d . U . . .
H2A H 0.558582 0.291290 0.865970 0.064 Uiso 0.603(6) 1 calc R U P A 1
H2B H 0.569737 0.301026 0.863682 0.064 Uiso 0.397(6) 1 calc R U P A 2
C25 C 0.2248(17) 0.2848(18) 0.4649(5) 0.052(2) Uani 0.603(6) 1 d D U P A 1
H25 H 0.242590 0.351715 0.440944 0.063 Uiso 0.603(6) 1 calc R U P A 1
C26 C 0.2833(12) 0.2800(12) 0.5219(4) 0.052(2) Uani 0.603(6) 1 d D U P A 1
H26 H 0.343019 0.340979 0.536648 0.062 Uiso 0.603(6) 1 calc R U P A 1
C27 C 0.2552(7) 0.1855(9) 0.5582(3) 0.0482(18) Uani 0.603(6) 1 d D U P A 1
C28 C 0.1682(8) 0.0987(11) 0.5341(5) 0.052(2) Uani 0.603(6) 1 d D U P A 1
H28 H 0.145751 0.033500 0.557656 0.062 Uiso 0.603(6) 1 calc R U P A 1
C29 C 0.1138(15) 0.1066(19) 0.4756(6) 0.053(2) Uani 0.603(6) 1 d D U P A 1
H29 H 0.055014 0.045352 0.459953 0.063 Uiso 0.603(6) 1 calc R U P A 1
C30 C 0.3081(5) 0.1818(7) 0.6207(3) 0.0520(17) Uani 0.603(6) 1 d D U P A 1
H30 H 0.270389 0.128507 0.644136 0.062 Uiso 0.603(6) 1 calc R U P A 1
C31 C 0.4030(5) 0.2453(7) 0.6477(3) 0.0526(16) Uani 0.603(6) 1 d D U P A 1
H31 H 0.446434 0.292160 0.624398 0.063 Uiso 0.603(6) 1 calc R U P A 1
C32 C 0.4461(8) 0.2484(9) 0.7114(3) 0.0481(18) Uani 0.603(6) 1 d D U P A 1
C33 C 0.5576(8) 0.3011(10) 0.7330(5) 0.0518(19) Uani 0.603(6) 1 d D U P A 1
H33 H 0.606727 0.328108 0.707320 0.062 Uiso 0.603(6) 1 calc R U P A 1
C34 C 0.5962(13) 0.3137(16) 0.7938(4) 0.048(2) Uani 0.603(6) 1 d D U P A 1
H34 H 0.672939 0.348108 0.809063 0.058 Uiso 0.603(6) 1 calc R U P A 1
C35 C 0.4181(13) 0.227(2) 0.8093(5) 0.057(2) Uani 0.603(6) 1 d D U P A 1
H35 H 0.371393 0.201036 0.836221 0.068 Uiso 0.603(6) 1 calc R U P A 1
C36 C 0.3776(10) 0.2153(11) 0.7511(4) 0.055(2) Uani 0.603(6) 1 d D U P A 1
H36 H 0.299596 0.182893 0.737116 0.066 Uiso 0.603(6) 1 calc R U P A 1
C25A C 0.130(2) 0.111(3) 0.4869(9) 0.052(3) Uani 0.397(6) 1 d D U P A 2
H25A H 0.072570 0.045270 0.479684 0.062 Uiso 0.397(6) 1 calc R U P A 2
C26A C 0.2009(13) 0.1212(16) 0.5409(8) 0.050(3) Uani 0.397(6) 1 d D U P A 2
H26A H 0.191018 0.064260 0.570934 0.060 Uiso 0.397(6) 1 calc R U P A 2
C27A C 0.2878(11) 0.2154(14) 0.5521(4) 0.047(2) Uani 0.397(6) 1 d D U P A 2
C28A C 0.2939(18) 0.2950(18) 0.5060(6) 0.047(2) Uani 0.397(6) 1 d D U P A 2
H28A H 0.349807 0.362864 0.512078 0.056 Uiso 0.397(6) 1 calc R U P A 2
C29A C 0.221(3) 0.280(3) 0.4513(7) 0.047(3) Uani 0.397(6) 1 d D U P A 2
H29A H 0.232591 0.333710 0.420508 0.057 Uiso 0.397(6) 1 calc R U P A 2
C30A C 0.3635(9) 0.2348(10) 0.6100(4) 0.051(2) Uani 0.397(6) 1 d D U P A 2
H30A H 0.431858 0.287024 0.612325 0.061 Uiso 0.397(6) 1 calc R U P A 2
C31A C 0.3450(9) 0.1861(10) 0.6591(4) 0.051(2) Uani 0.397(6) 1 d D U P A 2
H31A H 0.282946 0.125284 0.656783 0.061 Uiso 0.397(6) 1 calc R U P A 2
C32A C 0.4143(11) 0.2198(14) 0.7172(4) 0.050(2) Uani 0.397(6) 1 d D U P A 2
C33A C 0.3678(17) 0.1920(18) 0.7659(6) 0.053(3) Uani 0.397(6) 1 d D U P A 2
H33A H 0.294236 0.147996 0.761913 0.063 Uiso 0.397(6) 1 calc R U P A 2
C34A C 0.431(2) 0.230(3) 0.8212(8) 0.055(3) Uani 0.397(6) 1 d D U P A 2
H34A H 0.396622 0.216894 0.854136 0.066 Uiso 0.397(6) 1 calc R U P A 2
C35A C 0.5869(19) 0.307(2) 0.7780(7) 0.047(3) Uani 0.397(6) 1 d D U P A 2
H35A H 0.664134 0.343465 0.783240 0.057 Uiso 0.397(6) 1 calc R U P A 2
C36A C 0.5243(13) 0.2767(16) 0.7246(7) 0.050(2) Uani 0.397(6) 1 d D U P A 2
H36A H 0.556647 0.295210 0.691345 0.060 Uiso 0.397(6) 1 calc R U P A 2
C1 C 0.5357(3) 0.2701(4) 0.28295(17) 0.0480(10) Uani 1 1 d . . . . .
C2 C 0.4984(4) 0.3617(4) 0.2406(2) 0.0646(12) Uani 1 1 d . . . . .
H2 H 0.464972 0.438134 0.251679 0.078 Uiso 1 1 calc R U . . .
C3 C 0.5075(4) 0.3470(5) 0.1826(2) 0.0705(13) Uani 1 1 d . . . . .
H3 H 0.479273 0.412133 0.155187 0.085 Uiso 1 1 calc R U . . .
C4 C 0.5571(4) 0.2390(5) 0.1648(2) 0.0679(13) Uani 1 1 d . . . . .
H4 H 0.561763 0.227555 0.125114 0.081 Uiso 1 1 calc R U . . .
C5 C 0.5997(4) 0.1483(5) 0.2059(2) 0.0691(13) Uani 1 1 d . . . . .
H5 H 0.636156 0.073800 0.194762 0.083 Uiso 1 1 calc R U . . .
C6 C 0.5900(3) 0.1642(4) 0.26355(19) 0.0595(11) Uani 1 1 d . . . . .
H6 H 0.621723 0.100311 0.291037 0.071 Uiso 1 1 calc R U . . .
C7 C 0.6522(3) 0.3035(4) 0.39218(17) 0.0484(10) Uani 1 1 d . . . . .
C8 C 0.7110(3) 0.4196(4) 0.38722(18) 0.0534(10) Uani 1 1 d . . . . .
H8 H 0.674041 0.479728 0.358947 0.064 Uiso 1 1 calc R U . . .
C9 C 0.8212(3) 0.4489(4) 0.4223(2) 0.0621(12) Uani 1 1 d . . . . .
H9 H 0.857258 0.528680 0.418144 0.075 Uiso 1 1 calc R U . . .
C10 C 0.8780(4) 0.3635(5) 0.4629(2) 0.0637(12) Uani 1 1 d . . . . .
H10 H 0.953018 0.383605 0.487125 0.076 Uiso 1 1 calc R U . . .
C11 C 0.8247(4) 0.2485(4) 0.4680(2) 0.0657(13) Uani 1 1 d . . . . .
H11 H 0.862781 0.188419 0.495952 0.079 Uiso 1 1 calc R U . . .
C12 C 0.7152(3) 0.2195(4) 0.43232(18) 0.0560(11) Uani 1 1 d . . . . .
H12 H 0.682041 0.137838 0.435738 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4277(3) 0.3944(4) 0.36171(17) 0.0473(10) Uani 1 1 d . . . . .
C14 C 0.4485(3) 0.4757(4) 0.41009(18) 0.0505(10) Uani 1 1 d . . . . .
H14 H 0.522662 0.469426 0.437047 0.061 Uiso 1 1 calc R U . . .
C15 C 0.3660(3) 0.5652(4) 0.42065(19) 0.0563(11) Uani 1 1 d . . . . .
H15 H 0.384198 0.617954 0.454200 0.068 Uiso 1 1 calc R U . . .
C16 C 0.2579(3) 0.5767(4) 0.3821(2) 0.0606(12) Uani 1 1 d . . . . .
H16 H 0.201482 0.638417 0.388452 0.073 Uiso 1 1 calc R U . . .
C17 C 0.2327(3) 0.4972(4) 0.33419(19) 0.0581(11) Uani 1 1 d . . . . .
H17 H 0.158001 0.503702 0.307675 0.070 Uiso 1 1 calc R U . . .
C18 C 0.3156(3) 0.4081(4) 0.32449(18) 0.0519(10) Uani 1 1 d . . . . .
H18 H 0.295631 0.354195 0.291372 0.062 Uiso 1 1 calc R U . . .
C19 C 0.4543(3) 0.1495(4) 0.36807(17) 0.0467(10) Uani 1 1 d . . . . .
C20 C 0.4475(3) 0.1234(4) 0.42598(18) 0.0528(10) Uani 1 1 d . . . . .
H20 H 0.486460 0.179679 0.455592 0.063 Uiso 1 1 calc R U . . .
C21 C 0.3870(3) 0.0199(4) 0.4423(2) 0.0569(11) Uani 1 1 d . . . . .
H21 H 0.385974 0.005977 0.482275 0.068 Uiso 1 1 calc R U . . .
C22 C 0.3284(3) -0.0626(4) 0.4003(2) 0.0610(12) Uani 1 1 d . . . . .
H22 H 0.286855 -0.133957 0.410932 0.073 Uiso 1 1 calc R U . . .
C23 C 0.3310(3) -0.0397(4) 0.3427(2) 0.0645(12) Uani 1 1 d . . . . .
H23 H 0.290011 -0.094966 0.313197 0.077 Uiso 1 1 calc R U . . .
C24 C 0.3930(3) 0.0634(4) 0.32754(19) 0.0578(11) Uani 1 1 d . . . . .
H24 H 0.393886 0.076032 0.287499 0.069 Uiso 1 1 calc R U . . .
B1 B 0.5191(4) 0.2793(4) 0.3507(2) 0.0484(11) 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
N1 C25 1.391(16) . ?
N1 C29 1.307(16) . ?
N1 C25A 1.41(2) . ?
N1 C29A 1.28(3) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N2 C34 1.254(14) . ?
N2 C35 1.402(14) . ?
N2 C34A 1.25(2) . ?
N2 C35A 1.48(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.364(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(11) . ?
C27 C28 1.384(10) . ?
C27 C30 1.465(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(12) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.321(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.473(8) . ?
C32 C33 1.389(9) . ?
C32 C36 1.381(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.408(11) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.352(12) . ?
C36 H36 0.9500 . ?
C25A H25A 0.9500 . ?
C25A C26A 1.357(14) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.391(13) . ?
C27A C28A 1.379(11) . ?
C27A C30A 1.466(9) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.385(14) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.316(9) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.470(9) . ?
C32A C33A 1.387(11) . ?
C32A C36A 1.374(13) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.407(14) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C35A C36A 1.347(13) . ?
C36A H36A 0.9500 . ?
C1 C2 1.386(6) . ?
C1 C6 1.398(6) . ?
C1 B1 1.642(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.412(5) . ?
C7 C12 1.381(5) . ?
C7 B1 1.650(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(5) . ?
C13 C18 1.403(5) . ?
C13 B1 1.657(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.403(5) . ?
C19 C24 1.393(5) . ?
C19 B1 1.646(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(6) . ?
C24 H24 0.9500 . ?

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
C29 N1 C25 117.6(6) . . ?
C29A N1 C25A 117.3(9) . . ?
C34 N2 H2A 118.7 . . ?
C34 N2 C35 122.7(6) . . ?
C35 N2 H2A 118.7 . . ?
C34A N2 H2B 119.6 . . ?
C34A N2 C35A 120.7(9) . . ?
C35A N2 H2B 119.6 . . ?
N1 C25 H25 119.0 . . ?
C26 C25 N1 122.0(12) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(11) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C30 122.1(8) . . ?
C28 C27 C26 117.5(7) . . ?
C28 C27 C30 120.3(8) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(10) . . ?
C29 C28 H28 119.9 . . ?
N1 C29 C28 122.9(12) . . ?
N1 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C27 C30 H30 116.8 . . ?
C31 C30 C27 126.4(7) . . ?
C31 C30 H30 116.8 . . ?
C30 C31 H31 117.8 . . ?
C30 C31 C32 124.5(7) . . ?
C32 C31 H31 117.8 . . ?
C33 C32 C31 117.9(8) . . ?
C36 C32 C31 124.1(7) . . ?
C36 C32 C33 117.7(7) . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.6(10) . . ?
C34 C33 H33 120.7 . . ?
N2 C34 C33 121.5(11) . . ?
N2 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
N2 C35 H35 121.3 . . ?
C36 C35 N2 117.4(12) . . ?
C36 C35 H35 121.3 . . ?
C32 C36 H36 118.9 . . ?
C35 C36 C32 122.1(11) . . ?
C35 C36 H36 118.9 . . ?
N1 C25A H25A 118.8 . . ?
C26A C25A N1 122.5(18) . . ?
C26A C25A H25A 118.8 . . ?
C25A C26A H26A 120.1 . . ?
C25A C26A C27A 119.7(16) . . ?
C27A C26A H26A 120.1 . . ?
C26A C27A C30A 122.4(11) . . ?
C28A C27A C26A 115.9(10) . . ?
C28A C27A C30A 121.6(11) . . ?
C27A C28A H28A 118.9 . . ?
C27A C28A C29A 122.3(16) . . ?
C29A C28A H28A 118.9 . . ?
N1 C29A C28A 122.2(18) . . ?
N1 C29A H29A 118.9 . . ?
C28A C29A H29A 118.9 . . ?
C27A C30A H30A 117.1 . . ?
C31A C30A C27A 125.7(10) . . ?
C31A C30A H30A 117.1 . . ?
C30A C31A H31A 117.9 . . ?
C30A C31A C32A 124.2(10) . . ?
C32A C31A H31A 117.9 . . ?
C33A C32A C31A 119.1(11) . . ?
C36A C32A C31A 121.8(11) . . ?
C36A C32A C33A 119.1(10) . . ?
C32A C33A H33A 120.5 . . ?
C32A C33A C34A 119.0(17) . . ?
C34A C33A H33A 120.5 . . ?
N2 C34A C33A 122.1(19) . . ?
N2 C34A H34A 118.9 . . ?
C33A C34A H34A 118.9 . . ?
N2 C35A H35A 121.2 . . ?
C36A C35A N2 117.7(16) . . ?
C36A C35A H35A 121.2 . . ?
C32A C36A H36A 119.4 . . ?
C35A C36A C32A 121.2(15) . . ?
C35A C36A H36A 119.4 . . ?
C2 C1 C6 114.5(4) . . ?
C2 C1 B1 124.8(4) . . ?
C6 C1 B1 120.8(4) . . ?
C1 C2 H2 118.5 . . ?
C1 C2 C3 123.1(4) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(4) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 118.5 . . ?
C5 C6 C1 123.0(4) . . ?
C5 C6 H6 118.5 . . ?
C8 C7 B1 118.9(3) . . ?
C12 C7 C8 114.8(3) . . ?
C12 C7 B1 126.2(4) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.2(4) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.8(4) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 123.2(4) . . ?
C7 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C14 C13 C18 114.9(4) . . ?
C14 C13 B1 124.4(3) . . ?
C18 C13 B1 120.4(3) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 C13 123.3(4) . . ?
C15 C14 H14 118.4 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.1(4) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 118.7 . . ?
C17 C18 C13 122.5(4) . . ?
C17 C18 H18 118.7 . . ?
C20 C19 B1 121.3(3) . . ?
C24 C19 C20 114.3(4) . . ?
C24 C19 B1 124.1(4) . . ?
C19 C20 H20 118.2 . . ?
C21 C20 C19 123.5(4) . . ?
C21 C20 H20 118.2 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.9(4) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 118.4 . . ?
C23 C24 C19 123.3(4) . . ?
C23 C24 H24 118.4 . . ?
C1 B1 C7 107.4(3) . . ?
C1 B1 C13 113.5(3) . . ?
C1 B1 C19 109.8(3) . . ?
C7 B1 C13 109.5(3) . . ?
C19 B1 C7 113.1(3) . . ?
C19 B1 C13 103.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C25 C26 C27 -2(2) . . . . ?
N1 C25A C26A C27A -1(3) . . . . ?
N2 C35 C36 C32 3(2) . . . . ?
N2 C35A C36A C32A -2(3) . . . . ?
C25 N1 C29 C28 -1(2) . . . . ?
C25 C26 C27 C28 0.6(17) . . . . ?
C25 C26 C27 C30 -174.9(12) . . . . ?
C26 C27 C28 C29 0.9(16) . . . . ?
C26 C27 C30 C31 -15.5(13) . . . . ?
C27 C28 C29 N1 -1(2) . . . . ?
C27 C30 C31 C32 173.7(8) . . . . ?
C28 C27 C30 C31 169.1(9) . . . . ?
C29 N1 C25 C26 3(2) . . . . ?
C30 C27 C28 C29 176.5(12) . . . . ?
C30 C31 C32 C33 169.3(8) . . . . ?
C30 C31 C32 C36 -18.1(13) . . . . ?
C31 C32 C33 C34 175.2(10) . . . . ?
C31 C32 C36 C35 -175.5(14) . . . . ?
C32 C33 C34 N2 -1.3(19) . . . . ?
C33 C32 C36 C35 -3.0(17) . . . . ?
C34 N2 C35 C36 -2(2) . . . . ?
C35 N2 C34 C33 1(2) . . . . ?
C36 C32 C33 C34 2.2(14) . . . . ?
C25A N1 C29A C28A -4(3) . . . . ?
C25A C26A C27A C28A 1(3) . . . . ?
C25A C26A C27A C30A 177.4(18) . . . . ?
C26A C27A C28A C29A -2(3) . . . . ?
C26A C27A C30A C31A -14(2) . . . . ?
C27A C28A C29A N1 4(4) . . . . ?
C27A C30A C31A C32A -172.2(13) . . . . ?
C28A C27A C30A C31A 162.1(15) . . . . ?
C29A N1 C25A C26A 2(4) . . . . ?
C30A C27A C28A C29A -178.7(19) . . . . ?
C30A C31A C32A C33A 161.9(14) . . . . ?
C30A C31A C32A C36A -19(2) . . . . ?
C31A C32A C33A C34A -176.8(19) . . . . ?
C31A C32A C36A C35A -179.8(17) . . . . ?
C32A C33A C34A N2 -5(4) . . . . ?
C33A C32A C36A C35A -1(3) . . . . ?
C34A N2 C35A C36A 1(3) . . . . ?
C35A N2 C34A C33A 2(4) . . . . ?
C36A C32A C33A C34A 4(3) . . . . ?
C1 C2 C3 C4 -1.1(7) . . . . ?
C2 C1 C6 C5 -3.6(6) . . . . ?
C2 C1 B1 C7 -108.9(4) . . . . ?
C2 C1 B1 C13 12.2(5) . . . . ?
C2 C1 B1 C19 127.8(4) . . . . ?
C2 C3 C4 C5 -1.6(7) . . . . ?
C3 C4 C5 C6 1.6(7) . . . . ?
C4 C5 C6 C1 1.1(7) . . . . ?
C6 C1 C2 C3 3.6(6) . . . . ?
C6 C1 B1 C7 71.6(5) . . . . ?
C6 C1 B1 C13 -167.3(3) . . . . ?
C6 C1 B1 C19 -51.7(4) . . . . ?
C7 C8 C9 C10 1.1(7) . . . . ?
C8 C7 C12 C11 3.8(6) . . . . ?
C8 C7 B1 C1 67.0(5) . . . . ?
C8 C7 B1 C13 -56.7(5) . . . . ?
C8 C7 B1 C19 -171.7(3) . . . . ?
C8 C9 C10 C11 0.4(7) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C10 C11 C12 C7 -2.5(7) . . . . ?
C12 C7 C8 C9 -3.1(6) . . . . ?
C12 C7 B1 C1 -112.5(4) . . . . ?
C12 C7 B1 C13 123.9(4) . . . . ?
C12 C7 B1 C19 8.8(6) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C14 C13 C18 C17 1.4(6) . . . . ?
C14 C13 B1 C1 -137.7(4) . . . . ?
C14 C13 B1 C7 -17.7(5) . . . . ?
C14 C13 B1 C19 103.2(4) . . . . ?
C14 C15 C16 C17 1.2(6) . . . . ?
C15 C16 C17 C18 -0.8(6) . . . . ?
C16 C17 C18 C13 -0.5(6) . . . . ?
C18 C13 C14 C15 -1.0(6) . . . . ?
C18 C13 B1 C1 48.8(5) . . . . ?
C18 C13 B1 C7 168.8(3) . . . . ?
C18 C13 B1 C19 -70.3(4) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
C20 C19 C24 C23 -0.3(6) . . . . ?
C20 C19 B1 C1 169.2(3) . . . . ?
C20 C19 B1 C7 49.3(5) . . . . ?
C20 C19 B1 C13 -69.2(4) . . . . ?
C20 C21 C22 C23 -0.2(6) . . . . ?
C21 C22 C23 C24 1.0(6) . . . . ?
C22 C23 C24 C19 -0.7(6) . . . . ?
C24 C19 C20 C21 1.1(5) . . . . ?
C24 C19 B1 C1 -16.9(5) . . . . ?
C24 C19 B1 C7 -136.9(4) . . . . ?
C24 C19 B1 C13 104.7(4) . . . . ?
B1 C1 C2 C3 -175.9(4) . . . . ?
B1 C1 C6 C5 175.9(4) . . . . ?
B1 C7 C8 C9 177.4(4) . . . . ?
B1 C7 C12 C11 -176.7(4) . . . . ?
B1 C13 C14 C15 -174.8(4) . . . . ?
B1 C13 C18 C17 175.4(4) . . . . ?
B1 C19 C20 C21 175.5(3) . . . . ?
B1 C19 C24 C23 -174.5(4) . . . . ?

_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_20231203_nx_260k_0m
_database_code_depnum_ccdc_archive 'CCDC 2412185'
loop_
_audit_author_name
_audit_author_address
'Zhang Yuchen'
;Ningxia University
China
;
_audit_update_record             
;
2025-02-10 deposited with the CCDC.	2025-09-11 downloaded from the CCDC.
;
_audit_creation_date             2025-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H11 N2, C24 H20 B'
_chemical_formula_sum            'C36 H31 B N2'
_chemical_formula_weight         502.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5246(6)
_cell_length_b                   10.5868(6)
_cell_length_c                   23.5275(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.595(4)
_cell_angle_gamma                90
_cell_volume                     2801.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1436
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      63.46
_cell_measurement_theta_min      3.85
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1601
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17671
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.651
_diffrn_reflns_theta_max         66.651
_diffrn_reflns_theta_min         3.850
_diffrn_ambient_temperature      260.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2171
_reflns_number_total             4935
_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       ZC5-1-CIF
_computing_data_collection       ?
_computing_data_reduction        ZC5-1-CIF
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0077(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         4935
_refine_ls_number_restraints     415
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.0660
_refine_ls_restrained_S_all      0.909
_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)+(0.1121P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.2240
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
N2 \\sim N1 \\sim C25 \\sim C29 \\sim C25A \\sim C29A \\sim C26 \\sim C28 \\sim
C26A \\sim C28A \\sim C27 \\sim C27A \\sim C30 \\sim C30A \\sim C31 \\sim C31A
\\sim C32 \\sim C32A \\sim C33 \\sim C36 \\sim C33A \\sim C36A \\sim C34 \\sim
C35 \\sim C34A \\sim C35A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
3. Same fragment restrains
{C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A} sigma
for 1-2: 0.01, 1-3: 0.04
as in
{C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36}
4. Others
 Sof(H2B)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(C28A)=
 Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=
 Sof(C32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=
 Sof(C36A)=Sof(H36A)=1-FVAR(1)
 Sof(H2A)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(C28)=Sof(H28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(C33)=
 Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2A), N2(H2B), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36), C25A(H25A), C26A(H26A), C28A(H28A),
 C29A(H29A), C30A(H30A), C31A(H31A), C33A(H33A), C34A(H34A), C35A(H35A),
 C36A(H36A), 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), C18(H18), C20(H20),
  C21(H21), C22(H22), C23(H23), C24(H24)
;
_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
N1 N 0.1415(3) 0.1961(3) 0.44299(13) 0.0662(8) Uani 1 1 d . U . . .
N2 N 0.5348(3) 0.2832(3) 0.83025(14) 0.0701(9) Uani 1 1 d . U . . .
H2A H 0.561377 0.293682 0.867032 0.084 Uiso 0.673(6) 1 calc R U P A 1
H2B H 0.573648 0.297002 0.865258 0.084 Uiso 0.327(6) 1 calc R U P A 2
C25 C 0.2313(11) 0.2827(15) 0.4660(5) 0.0680(19) Uani 0.673(6) 1 d D U P A 1
H25 H 0.254612 0.342739 0.441923 0.082 Uiso 0.673(6) 1 calc R U P A 1
C26 C 0.2844(9) 0.2790(9) 0.5236(3) 0.0660(18) Uani 0.673(6) 1 d D U P A 1
H26 H 0.340967 0.340072 0.538254 0.079 Uiso 0.673(6) 1 calc R U P A 1
C27 C 0.2583(6) 0.1894(7) 0.5609(2) 0.0597(15) Uani 0.673(6) 1 d D U P A 1
C28 C 0.1700(7) 0.1034(8) 0.5367(4) 0.0656(17) Uani 0.673(6) 1 d D U P A 1
H28 H 0.145568 0.041591 0.559584 0.079 Uiso 0.673(6) 1 calc R U P A 1
C29 C 0.1187(12) 0.1120(14) 0.4771(4) 0.0674(19) Uani 0.673(6) 1 d D U P A 1
H29 H 0.063262 0.050583 0.461312 0.081 Uiso 0.673(6) 1 calc R U P A 1
C30 C 0.3103(5) 0.1843(6) 0.6231(2) 0.0652(15) Uani 0.673(6) 1 d D U P A 1
H30 H 0.274473 0.131107 0.645717 0.078 Uiso 0.673(6) 1 calc R U P A 1
C31 C 0.4038(5) 0.2488(6) 0.6499(2) 0.0678(15) Uani 0.673(6) 1 d D U P A 1
H31 H 0.445108 0.294251 0.626853 0.081 Uiso 0.673(6) 1 calc R U P A 1
C32 C 0.4484(7) 0.2551(7) 0.7134(3) 0.0629(16) Uani 0.673(6) 1 d D U P A 1
C33 C 0.5592(7) 0.3080(8) 0.7355(4) 0.0650(17) Uani 0.673(6) 1 d D U P A 1
H33 H 0.606762 0.335128 0.710643 0.078 Uiso 0.673(6) 1 calc R U P A 1
C34 C 0.5976(12) 0.3195(16) 0.7956(4) 0.065(2) Uani 0.673(6) 1 d D U P A 1
H34 H 0.671771 0.355013 0.810657 0.078 Uiso 0.673(6) 1 calc R U P A 1
C35 C 0.4239(13) 0.2269(17) 0.8111(5) 0.076(2) Uani 0.673(6) 1 d D U P A 1
H35 H 0.380275 0.197435 0.837251 0.091 Uiso 0.673(6) 1 calc R U P A 1
C36 C 0.3817(9) 0.2165(10) 0.7523(4) 0.0722(19) Uani 0.673(6) 1 d D U P A 1
H36 H 0.306418 0.182638 0.738208 0.087 Uiso 0.673(6) 1 calc R U P A 1
C25A C 0.130(3) 0.109(3) 0.4911(9) 0.066(3) Uani 0.327(6) 1 d D U P A 2
H25A H 0.071797 0.046351 0.485345 0.079 Uiso 0.327(6) 1 calc R U P A 2
C26A C 0.2050(15) 0.1244(18) 0.5434(8) 0.063(2) Uani 0.327(6) 1 d D U P A 2
H26A H 0.199526 0.069248 0.573443 0.075 Uiso 0.327(6) 1 calc R U P A 2
C27A C 0.2892(13) 0.2177(16) 0.5538(5) 0.061(2) Uani 0.327(6) 1 d D U P A 2
C28A C 0.2964(19) 0.2971(19) 0.5078(7) 0.064(3) Uani 0.327(6) 1 d D U P A 2
H28A H 0.354689 0.359153 0.511459 0.077 Uiso 0.327(6) 1 calc R U P A 2
C29A C 0.212(2) 0.280(3) 0.4556(10) 0.066(3) Uani 0.327(6) 1 d D U P A 2
H29A H 0.211599 0.340911 0.427112 0.079 Uiso 0.327(6) 1 calc R U P A 2
C30A C 0.3640(11) 0.2378(12) 0.6114(4) 0.066(2) Uani 0.327(6) 1 d D U P A 2
H30A H 0.430930 0.288176 0.613542 0.079 Uiso 0.327(6) 1 calc R U P A 2
C31A C 0.3467(11) 0.1920(12) 0.6607(4) 0.064(2) Uani 0.327(6) 1 d D U P A 2
H31A H 0.285738 0.133555 0.658974 0.076 Uiso 0.327(6) 1 calc R U P A 2
C32A C 0.4170(14) 0.2267(17) 0.7187(5) 0.065(2) Uani 0.327(6) 1 d D U P A 2
C33A C 0.372(2) 0.197(2) 0.7671(7) 0.070(3) Uani 0.327(6) 1 d D U P A 2
H33A H 0.302411 0.150664 0.763297 0.084 Uiso 0.327(6) 1 calc R U P A 2
C34A C 0.434(3) 0.238(3) 0.8217(10) 0.073(3) Uani 0.327(6) 1 d D U P A 2
H34A H 0.397325 0.230242 0.853096 0.087 Uiso 0.327(6) 1 calc R U P A 2
C35A C 0.589(2) 0.314(3) 0.7810(9) 0.062(3) Uani 0.327(6) 1 d D U P A 2
H35A H 0.662450 0.353040 0.786635 0.074 Uiso 0.327(6) 1 calc R U P A 2
C36A C 0.5264(15) 0.2829(17) 0.7268(8) 0.061(3) Uani 0.327(6) 1 d D U P A 2
H36A H 0.558680 0.300214 0.694694 0.074 Uiso 0.327(6) 1 calc R U P A 2
C1 C 0.5359(3) 0.2672(3) 0.28350(17) 0.0634(10) Uani 1 1 d . . . . .
C2 C 0.4954(4) 0.3549(4) 0.24037(19) 0.0813(12) Uani 1 1 d . . . . .
H2 H 0.459425 0.427799 0.250411 0.098 Uiso 1 1 calc R U . . .
C3 C 0.5049(4) 0.3411(5) 0.1831(2) 0.0924(13) Uani 1 1 d . . . . .
H3 H 0.476035 0.403567 0.155929 0.111 Uiso 1 1 calc R U . . .
C4 C 0.5572(4) 0.2346(5) 0.1665(2) 0.0886(13) Uani 1 1 d . . . . .
H4 H 0.561754 0.222731 0.127898 0.106 Uiso 1 1 calc R U . . .
C5 C 0.6025(4) 0.1465(4) 0.2079(2) 0.0873(13) Uani 1 1 d . . . . .
H5 H 0.639707 0.074899 0.197505 0.105 Uiso 1 1 calc R U . . .
C6 C 0.5936(4) 0.1627(4) 0.26534(19) 0.0801(12) Uani 1 1 d . . . . .
H6 H 0.626898 0.102195 0.292739 0.096 Uiso 1 1 calc R U . . .
C7 C 0.6524(3) 0.3011(3) 0.39255(16) 0.0612(9) Uani 1 1 d . . . . .
C8 C 0.7122(3) 0.4153(4) 0.38714(18) 0.0702(10) Uani 1 1 d . . . . .
H8 H 0.676897 0.473143 0.358880 0.084 Uiso 1 1 calc R U . . .
C9 C 0.8220(4) 0.4442(4) 0.4226(2) 0.0806(12) Uani 1 1 d . . . . .
H9 H 0.857921 0.520960 0.417861 0.097 Uiso 1 1 calc R U . . .
C10 C 0.8778(4) 0.3617(5) 0.4642(2) 0.0839(13) Uani 1 1 d . . . . .
H10 H 0.950882 0.381847 0.488118 0.101 Uiso 1 1 calc R U . . .
C11 C 0.8238(4) 0.2480(4) 0.4699(2) 0.0846(13) Uani 1 1 d . . . . .
H11 H 0.860770 0.190236 0.497860 0.102 Uiso 1 1 calc R U . . .
C12 C 0.7137(3) 0.2188(4) 0.43407(18) 0.0726(11) Uani 1 1 d . . . . .
H12 H 0.680062 0.140438 0.438303 0.087 Uiso 1 1 calc R U . . .
C13 C 0.4286(3) 0.3906(3) 0.36172(15) 0.0581(9) Uani 1 1 d . . . . .
C14 C 0.4505(3) 0.4718(3) 0.40917(17) 0.0635(9) Uani 1 1 d . . . . .
H14 H 0.523428 0.466006 0.435429 0.076 Uiso 1 1 calc R U . . .
C15 C 0.3691(4) 0.5617(4) 0.41960(19) 0.0739(11) Uani 1 1 d . . . . .
H15 H 0.388042 0.613608 0.452181 0.089 Uiso 1 1 calc R U . . .
C16 C 0.2605(4) 0.5731(4) 0.3814(2) 0.0753(11) Uani 1 1 d . . . . .
H16 H 0.206058 0.633741 0.387486 0.090 Uiso 1 1 calc R U . . .
C17 C 0.2338(3) 0.4933(4) 0.33419(19) 0.0749(11) Uani 1 1 d . . . . .
H17 H 0.160190 0.498920 0.308518 0.090 Uiso 1 1 calc R U . . .
C18 C 0.3164(3) 0.4041(4) 0.32454(17) 0.0658(10) Uani 1 1 d . . . . .
H18 H 0.296344 0.351608 0.292204 0.079 Uiso 1 1 calc R U . . .
C19 C 0.4557(3) 0.1471(3) 0.36827(16) 0.0591(9) Uani 1 1 d . . . . .
C20 C 0.4467(3) 0.1236(4) 0.42554(17) 0.0672(10) Uani 1 1 d . . . . .
H20 H 0.482603 0.179990 0.454373 0.081 Uiso 1 1 calc R U . . .
C21 C 0.3868(3) 0.0202(4) 0.44165(19) 0.0750(11) Uani 1 1 d . . . . .
H21 H 0.384492 0.008093 0.480545 0.090 Uiso 1 1 calc R U . . .
C22 C 0.3309(4) -0.0644(4) 0.4002(2) 0.0798(12) Uani 1 1 d . . . . .
H22 H 0.290239 -0.133563 0.410557 0.096 Uiso 1 1 calc R U . . .
C23 C 0.3364(4) -0.0444(4) 0.3439(2) 0.0832(13) Uani 1 1 d . . . . .
H23 H 0.298573 -0.100403 0.315362 0.100 Uiso 1 1 calc R U . . .
C24 C 0.3979(3) 0.0587(4) 0.32819(19) 0.0733(11) Uani 1 1 d . . . . .
H24 H 0.400444 0.068843 0.289213 0.088 Uiso 1 1 calc R U . . .
B1 B 0.5202(4) 0.2768(4) 0.35101(18) 0.0583(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C25 1.400(12) . ?
N1 C29 1.265(12) . ?
N1 C25A 1.49(2) . ?
N1 C29A 1.20(3) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C34 1.263(13) . ?
N2 C35 1.393(13) . ?
N2 C34A 1.23(3) . ?
N2 C35A 1.46(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.359(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.370(9) . ?
C27 C28 1.391(8) . ?
C27 C30 1.458(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.400(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.315(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.470(7) . ?
C32 C33 1.387(8) . ?
C32 C36 1.379(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.392(10) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.367(11) . ?
C36 H36 0.9300 . ?
C25A H25A 0.9300 . ?
C25A C26A 1.353(14) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.369(12) . ?
C27A C28A 1.387(11) . ?
C27A C30A 1.455(9) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.401(13) . ?
C29A H29A 0.9300 . ?
C30A H30A 0.9300 . ?
C30A C31A 1.312(9) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.473(10) . ?
C32A C33A 1.386(12) . ?
C32A C36A 1.369(13) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.393(14) . ?
C34A H34A 0.9300 . ?
C35A H35A 0.9300 . ?
C35A C36A 1.360(14) . ?
C36A H36A 0.9300 . ?
C1 C2 1.380(5) . ?
C1 C6 1.404(5) . ?
C1 B1 1.641(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.410(5) . ?
C7 C12 1.383(5) . ?
C7 B1 1.641(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.364(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.397(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(5) . ?
C13 C18 1.401(5) . ?
C13 B1 1.657(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(5) . ?
C19 C24 1.390(5) . ?
C19 B1 1.654(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.356(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.396(6) . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 N1 C25 117.0(5) . . ?
C29A N1 C25A 116.1(11) . . ?
C34 N2 H2A 118.8 . . ?
C34 N2 C35 122.4(6) . . ?
C35 N2 H2A 118.8 . . ?
C34A N2 H2B 119.9 . . ?
C34A N2 C35A 120.3(11) . . ?
C35A N2 H2B 119.9 . . ?
N1 C25 H25 120.0 . . ?
C26 C25 N1 120.1(11) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 118.5 . . ?
C25 C26 C27 123.0(9) . . ?
C27 C26 H26 118.5 . . ?
C26 C27 C28 115.7(5) . . ?
C26 C27 C30 124.8(6) . . ?
C28 C27 C30 119.4(6) . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.6(9) . . ?
C29 C28 H28 120.7 . . ?
N1 C29 C28 125.4(10) . . ?
N1 C29 H29 117.3 . . ?
C28 C29 H29 117.3 . . ?
C27 C30 H30 117.4 . . ?
C31 C30 C27 125.2(6) . . ?
C31 C30 H30 117.4 . . ?
C30 C31 H31 117.3 . . ?
C30 C31 C32 125.3(6) . . ?
C32 C31 H31 117.3 . . ?
C33 C32 C31 119.2(7) . . ?
C36 C32 C31 122.6(7) . . ?
C36 C32 C33 118.1(6) . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.7(9) . . ?
C34 C33 H33 120.7 . . ?
N2 C34 C33 121.9(10) . . ?
N2 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
N2 C35 H35 121.3 . . ?
C36 C35 N2 117.5(11) . . ?
C36 C35 H35 121.3 . . ?
C32 C36 H36 119.3 . . ?
C35 C36 C32 121.4(9) . . ?
C35 C36 H36 119.3 . . ?
N1 C25A H25A 121.0 . . ?
C26A C25A N1 118.1(19) . . ?
C26A C25A H25A 121.0 . . ?
C25A C26A H26A 118.7 . . ?
C25A C26A C27A 122.6(18) . . ?
C27A C26A H26A 118.7 . . ?
C26A C27A C28A 117.3(11) . . ?
C26A C27A C30A 121.6(12) . . ?
C28A C27A C30A 121.0(12) . . ?
C27A C28A H28A 121.4 . . ?
C27A C28A C29A 117.2(19) . . ?
C29A C28A H28A 121.4 . . ?
N1 C29A C28A 128(2) . . ?
N1 C29A H29A 115.9 . . ?
C28A C29A H29A 115.9 . . ?
C27A C30A H30A 116.7 . . ?
C31A C30A C27A 126.6(12) . . ?
C31A C30A H30A 116.7 . . ?
C30A C31A H31A 117.7 . . ?
C30A C31A C32A 124.5(12) . . ?
C32A C31A H31A 117.7 . . ?
C33A C32A C31A 118.4(13) . . ?
C36A C32A C31A 122.8(13) . . ?
C36A C32A C33A 118.8(12) . . ?
C32A C33A H33A 120.6 . . ?
C32A C33A C34A 119(2) . . ?
C34A C33A H33A 120.6 . . ?
N2 C34A C33A 123(2) . . ?
N2 C34A H34A 118.5 . . ?
C33A C34A H34A 118.5 . . ?
N2 C35A H35A 121.3 . . ?
C36A C35A N2 117(2) . . ?
C36A C35A H35A 121.3 . . ?
C32A C36A H36A 119.5 . . ?
C35A C36A C32A 121.1(18) . . ?
C35A C36A H36A 119.5 . . ?
C2 C1 C6 114.4(4) . . ?
C2 C1 B1 125.4(3) . . ?
C6 C1 B1 120.2(3) . . ?
C1 C2 H2 118.0 . . ?
C1 C2 C3 123.9(4) . . ?
C3 C2 H2 118.0 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 118.9 . . ?
C5 C6 C1 122.3(4) . . ?
C5 C6 H6 118.9 . . ?
C8 C7 B1 119.3(3) . . ?
C12 C7 C8 114.8(3) . . ?
C12 C7 B1 125.9(3) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.3(4) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.6(4) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 123.0(4) . . ?
C7 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C14 C13 C18 114.9(3) . . ?
C14 C13 B1 124.2(3) . . ?
C18 C13 B1 120.7(3) . . ?
C13 C14 H14 118.3 . . ?
C13 C14 C15 123.5(4) . . ?
C15 C14 H14 118.3 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 118.8 . . ?
C17 C18 C13 122.5(4) . . ?
C17 C18 H18 118.8 . . ?
C20 C19 B1 121.1(3) . . ?
C24 C19 C20 114.2(3) . . ?
C24 C19 B1 124.5(3) . . ?
C19 C20 H20 118.4 . . ?
C21 C20 C19 123.3(4) . . ?
C21 C20 H20 118.4 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.5(4) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(4) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C23 122.8(4) . . ?
C19 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C1 B1 C7 107.6(3) . . ?
C1 B1 C13 113.6(3) . . ?
C1 B1 C19 109.7(3) . . ?
C7 B1 C13 109.6(3) . . ?
C7 B1 C19 113.1(3) . . ?
C19 B1 C13 103.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C25 C26 C27 3(2) . . . . ?
N1 C25A C26A C27A 2(4) . . . . ?
N2 C35 C36 C32 3(2) . . . . ?
N2 C35A C36A C32A 1(4) . . . . ?
C25 N1 C29 C28 4.6(19) . . . . ?
C25 C26 C27 C28 -2.2(15) . . . . ?
C25 C26 C27 C30 -178.0(11) . . . . ?
C26 C27 C28 C29 2.2(13) . . . . ?
C26 C27 C30 C31 -13.4(12) . . . . ?
C27 C28 C29 N1 -3.7(19) . . . . ?
C27 C30 C31 C32 172.7(7) . . . . ?
C28 C27 C30 C31 171.0(7) . . . . ?
C29 N1 C25 C26 -4.2(19) . . . . ?
C30 C27 C28 C29 178.2(10) . . . . ?
C30 C31 C32 C33 168.7(7) . . . . ?
C30 C31 C32 C36 -14.9(12) . . . . ?
C31 C32 C33 C34 176.6(9) . . . . ?
C31 C32 C36 C35 -178.0(12) . . . . ?
C32 C33 C34 N2 0.1(18) . . . . ?
C33 C32 C36 C35 -1.5(16) . . . . ?
C34 N2 C35 C36 -3(2) . . . . ?
C35 N2 C34 C33 1(2) . . . . ?
C36 C32 C33 C34 0.0(13) . . . . ?
C25A N1 C29A C28A 9(5) . . . . ?
C25A C26A C27A C28A -1(3) . . . . ?
C25A C26A C27A C30A 176(2) . . . . ?
C26A C27A C28A C29A 4(3) . . . . ?
C26A C27A C30A C31A -15(3) . . . . ?
C27A C28A C29A N1 -9(5) . . . . ?
C27A C30A C31A C32A -172.6(16) . . . . ?
C28A C27A C30A C31A 161.7(17) . . . . ?
C29A N1 C25A C26A -5(4) . . . . ?
C30A C27A C28A C29A -173(2) . . . . ?
C30A C31A C32A C33A 164.2(17) . . . . ?
C30A C31A C32A C36A -18(3) . . . . ?
C31A C32A C33A C34A -175(2) . . . . ?
C31A C32A C36A C35A 180(2) . . . . ?
C32A C33A C34A N2 -11(5) . . . . ?
C33A C32A C36A C35A -3(3) . . . . ?
C34A N2 C35A C36A -4(4) . . . . ?
C35A N2 C34A C33A 9(5) . . . . ?
C36A C32A C33A C34A 7(3) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
C2 C1 C6 C5 -3.5(6) . . . . ?
C2 C1 B1 C7 -111.0(4) . . . . ?
C2 C1 B1 C13 10.5(5) . . . . ?
C2 C1 B1 C19 125.5(4) . . . . ?
C2 C3 C4 C5 -2.2(7) . . . . ?
C3 C4 C5 C6 1.4(7) . . . . ?
C4 C5 C6 C1 1.6(7) . . . . ?
C6 C1 C2 C3 2.6(6) . . . . ?
C6 C1 B1 C7 69.6(4) . . . . ?
C6 C1 B1 C13 -168.9(3) . . . . ?
C6 C1 B1 C19 -53.8(4) . . . . ?
C7 C8 C9 C10 0.8(6) . . . . ?
C8 C7 C12 C11 2.9(6) . . . . ?
C8 C7 B1 C1 65.8(4) . . . . ?
C8 C7 B1 C13 -58.2(4) . . . . ?
C8 C7 B1 C19 -172.9(3) . . . . ?
C8 C9 C10 C11 0.8(7) . . . . ?
C9 C10 C11 C12 -0.5(7) . . . . ?
C10 C11 C12 C7 -1.5(7) . . . . ?
C12 C7 C8 C9 -2.5(6) . . . . ?
C12 C7 B1 C1 -114.5(4) . . . . ?
C12 C7 B1 C13 121.5(4) . . . . ?
C12 C7 B1 C19 6.8(5) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C14 C13 C18 C17 0.7(5) . . . . ?
C14 C13 B1 C1 -136.9(3) . . . . ?
C14 C13 B1 C7 -16.5(5) . . . . ?
C14 C13 B1 C19 104.4(4) . . . . ?
C14 C15 C16 C17 1.3(6) . . . . ?
C15 C16 C17 C18 -1.3(6) . . . . ?
C16 C17 C18 C13 0.3(6) . . . . ?
C18 C13 C14 C15 -0.7(5) . . . . ?
C18 C13 B1 C1 48.5(4) . . . . ?
C18 C13 B1 C7 168.9(3) . . . . ?
C18 C13 B1 C19 -70.2(4) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C20 C19 C24 C23 0.0(5) . . . . ?
C20 C19 B1 C1 171.1(3) . . . . ?
C20 C19 B1 C7 51.0(4) . . . . ?
C20 C19 B1 C13 -67.4(4) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
C22 C23 C24 C19 -0.6(6) . . . . ?
C24 C19 C20 C21 0.8(5) . . . . ?
C24 C19 B1 C1 -14.4(5) . . . . ?
C24 C19 B1 C7 -134.6(4) . . . . ?
C24 C19 B1 C13 107.0(4) . . . . ?
B1 C1 C2 C3 -176.7(4) . . . . ?
B1 C1 C6 C5 175.9(4) . . . . ?
B1 C7 C8 C9 177.3(4) . . . . ?
B1 C7 C12 C11 -176.9(4) . . . . ?
B1 C13 C14 C15 -175.6(3) . . . . ?
B1 C13 C18 C17 175.8(3) . . . . ?
B1 C19 C20 C21 175.8(3) . . . . ?
B1 C19 C24 C23 -174.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
