# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_230928_ycx_1_45_0m
_database_code_depnum_ccdc_archive 'CCDC 2426270'
loop_
_audit_author_name
_audit_author_address
'Xiaodong Yin'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2025-02-23 deposited with the CCDC.	2025-04-17 downloaded from the CCDC.
;
_audit_creation_date             2024-05-21
_audit_creation_method           
;
Olex2 1.3-alpha
(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         'C47 H38 B F6 N'
_chemical_formula_sum            'C47 H38 B F6 N'
_chemical_formula_weight         741.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   8.8760(4)
_cell_length_b                   31.8729(11)
_cell_length_c                   13.6461(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.507(2)
_cell_angle_gamma                90
_cell_volume                     3842.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9446
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            50645
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         2.392
_diffrn_ambient_temperature      179.99
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5162
_reflns_number_total             8853
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8853
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0740
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1037P)²+2.7304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.2255
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H46A-C46
 0.9 with sigma of 0.01
 H39-H26
 2.8 with sigma of 0.02
 C31-C33 \\sim C31-C3A
 with sigma of 0.02
 C31-C34 \\sim C31-C5A
 with sigma of 0.02
 C31-C32 \\sim C31-C4A
 with sigma of 0.02
3. Rigid bond restraints
 C7, C3
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C31: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C5A \\sim C34 \\sim C4A \\sim C32 \\sim C3A \\sim C33: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
C3 \\sim C7: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
Uanis(C3A) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C4A)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C5A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=1-FVAR(1)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C29(H29), C20(H20), C42(H42), C23(H23), C19(H19), C35(H35),
 C13(H13), C10(H10), C18(H18), C12(H12), C11(H11), C24(H24), C26(H26), C39(H39),
  C40(H40), C25(H25), C2(H2), C1(H1), C6(H6)
6.b Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C45(H45A,H45B,H45C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C32(H32A,H32B,H32C), C3A(H3AA,H3AB,H3AC), C4A(H4AA,
 H4AB,H4AC), C5A(H5AA,H5AB,H5AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F3 F 0.7378(3) 0.70344(6) 0.59730(15) 0.0696(6) Uani 1 1 d . . . . .
N2 N 0.2922(2) 0.52370(6) 0.61731(15) 0.0297(5) Uani 1 1 d . . . . .
F1 F 0.6595(3) 0.76655(7) 0.60016(19) 0.0886(8) Uani 1 1 d . . . . .
F2 F 0.8910(3) 0.75407(8) 0.58281(19) 0.0871(8) Uani 1 1 d . . . . .
F4 F 0.6156(3) 0.66641(8) 0.94035(17) 0.0977(9) Uani 1 1 d . . . . .
C37 C 0.3105(3) 0.53545(7) 0.71620(17) 0.0253(5) Uani 1 1 d . . . . .
C28 C 0.3847(3) 0.57064(7) 0.75344(17) 0.0251(5) Uani 1 1 d . . . . .
C15 C 0.4665(3) 0.59941(7) 0.68627(17) 0.0254(5) Uani 1 1 d . . . . .
C36 C 0.2445(3) 0.50599(7) 0.77430(18) 0.0280(5) Uani 1 1 d . . . . .
C14 C 0.3994(3) 0.64350(7) 0.69330(18) 0.0276(5) Uani 1 1 d . . . . .
C22 C 0.4394(3) 0.58442(7) 0.57818(18) 0.0273(5) Uani 1 1 d . . . . .
C16 C 0.6365(3) 0.59576(7) 0.71763(17) 0.0269(5) Uani 1 1 d . . . . .
C27 C 0.3543(3) 0.54902(7) 0.54708(18) 0.0283(5) Uani 1 1 d . . . . .
C43 C 0.1884(3) 0.47268(7) 0.70766(18) 0.0284(5) Uani 1 1 d . . . . .
C21 C 0.7021(3) 0.55615(8) 0.71554(19) 0.0307(6) Uani 1 1 d . . . . .
H21 H 0.640394 0.532683 0.695954 0.037 Uiso 1 1 calc R U . . .
C17 C 0.7273(3) 0.63040(8) 0.74884(19) 0.0323(6) Uani 1 1 d . . . . .
C38 C 0.2164(3) 0.48488(7) 0.61155(19) 0.0316(6) Uani 1 1 d . . . . .
C9 C 0.4834(3) 0.67825(8) 0.7281(2) 0.0327(6) Uani 1 1 d . . . . .
C29 C 0.3827(3) 0.57756(8) 0.85362(18) 0.0320(6) Uani 1 1 d . . . . .
H29 H 0.432347 0.601713 0.881815 0.038 Uiso 1 1 calc R U . . .
F6 F 0.7029(4) 0.70475(9) 1.0582(2) 0.1189(11) Uani 1 1 d . . . . .
C20 C 0.8554(3) 0.55021(8) 0.7414(2) 0.0347(6) Uani 1 1 d . . . . .
H20 H 0.897879 0.522897 0.739330 0.042 Uiso 1 1 calc R U . . .
C42 C 0.1251(3) 0.43384(8) 0.7239(2) 0.0331(6) Uani 1 1 d . . . . .
H42 H 0.108178 0.425848 0.789021 0.040 Uiso 1 1 calc R U . . .
C41 C 0.0863(3) 0.40646(8) 0.6467(2) 0.0357(6) Uani 1 1 d . . . . .
C23 C 0.5047(3) 0.60782(8) 0.5074(2) 0.0365(6) Uani 1 1 d . . . . .
H23 H 0.562739 0.631881 0.527712 0.044 Uiso 1 1 calc R U . . .
C19 C 0.9467(3) 0.58410(9) 0.7703(2) 0.0382(6) Uani 1 1 d . . . . .
H19 H 1.052274 0.580316 0.786845 0.046 Uiso 1 1 calc R U . . .
C35 C 0.2438(3) 0.51379(8) 0.87446(19) 0.0341(6) Uani 1 1 d . . . . .
H35 H 0.198257 0.494260 0.915162 0.041 Uiso 1 1 calc R U . . .
C13 C 0.2440(3) 0.64789(8) 0.6668(2) 0.0361(6) Uani 1 1 d . . . . .
H13 H 0.186649 0.624349 0.642034 0.043 Uiso 1 1 calc R U . . .
C30 C 0.3101(3) 0.55034(9) 0.91531(19) 0.0357(6) Uani 1 1 d . . . . .
C10 C 0.4074(3) 0.71649(8) 0.7375(2) 0.0412(7) Uani 1 1 d . . . . .
H10 H 0.463278 0.740330 0.761859 0.049 Uiso 1 1 calc R U . . .
C18 C 0.8827(3) 0.62341(8) 0.7749(2) 0.0373(6) Uani 1 1 d . . . . .
H18 H 0.945333 0.646461 0.796195 0.045 Uiso 1 1 calc R U . . .
C12 C 0.1731(3) 0.68588(9) 0.6760(2) 0.0425(7) Uani 1 1 d . . . . .
H12 H 0.067647 0.688423 0.657360 0.051 Uiso 1 1 calc R U . . .
C44 C 0.0344(3) 0.36122(8) 0.6636(2) 0.0418(7) Uani 1 1 d . . . . .
C11 C 0.2547(3) 0.72036(9) 0.7124(2) 0.0441(7) Uani 1 1 d . . . . .
H11 H 0.205565 0.746472 0.719957 0.053 Uiso 1 1 calc R U . . .
C4 C 0.7524(3) 0.71279(8) 0.8004(2) 0.0430(7) Uani 1 1 d . . . . .
F5 F 0.8369(4) 0.65848(10) 0.9990(2) 0.1271(12) Uani 1 1 d . . . . .
C24 C 0.4884(4) 0.59745(9) 0.4094(2) 0.0463(8) Uani 1 1 d . . . . .
H24 H 0.536580 0.613653 0.362940 0.056 Uiso 1 1 calc R U . . .
C26 C 0.3347(4) 0.53977(9) 0.4463(2) 0.0468(8) Uani 1 1 d . . . . .
H26 H 0.273348 0.516572 0.424189 0.056 Uiso 1 1 calc DR U . . .
C39 C 0.1708(4) 0.45817(9) 0.5336(2) 0.0458(8) Uani 1 1 d . . . . .
H39 H 0.183279 0.466292 0.467863 0.055 Uiso 1 1 calc DR U . . .
C40 C 0.1079(4) 0.42020(9) 0.5521(2) 0.0468(8) Uani 1 1 d . . . . .
H40 H 0.077553 0.402345 0.498028 0.056 Uiso 1 1 calc R U . . .
C3 C 0.8098(3) 0.74335(9) 0.7403(3) 0.0498(8) Uani 1 1 d . U . . .
C25 C 0.4014(4) 0.56324(10) 0.3793(2) 0.0539(9) Uani 1 1 d . . . . .
H25 H 0.387793 0.555988 0.311474 0.065 Uiso 1 1 calc R U . . .
C5 C 0.7856(4) 0.71894(10) 0.9025(3) 0.0546(9) Uani 1 1 d . . . . .
C31 C 0.3035(4) 0.56198(11) 1.0236(2) 0.0544(9) Uani 1 1 d D . . . .
C7 C 0.7759(4) 0.74180(9) 0.6323(3) 0.0585(9) Uani 1 1 d . U . . .
B1 B 0.6548(4) 0.67379(9) 0.7585(2) 0.0353(7) Uani 1 1 d . . . . .
C8 C 0.7337(4) 0.68854(12) 0.9743(3) 0.0630(10) Uani 1 1 d . . . . .
C2 C 0.8968(4) 0.77736(10) 0.7784(4) 0.0676(12) Uani 1 1 d . . . . .
H2 H 0.935125 0.797382 0.735615 0.081 Uiso 1 1 calc R U . . .
C1 C 0.9259(4) 0.78130(12) 0.8794(4) 0.0789(14) Uani 1 1 d . . . . .
H1 H 0.985064 0.804154 0.906019 0.095 Uiso 1 1 calc R U . . .
C6 C 0.8709(4) 0.75297(12) 0.9406(4) 0.0713(12) Uani 1 1 d . . . . .
H6 H 0.890494 0.756266 1.009799 0.086 Uiso 1 1 calc R U . . .
C47 C -0.0522(7) 0.35774(13) 0.7525(3) 0.1054(19) Uani 1 1 d . . . . .
H47A H 0.016010 0.363129 0.811992 0.158 Uiso 1 1 calc R U . . .
H47B H -0.094631 0.329447 0.755762 0.158 Uiso 1 1 calc R U . . .
H47C H -0.134411 0.378376 0.747826 0.158 Uiso 1 1 calc R U . . .
C46 C -0.0653(6) 0.34412(13) 0.5757(3) 0.0947(16) Uani 1 1 d D . . . .
H46A H -0.153236 0.362484 0.561556 0.142 Uiso 1 1 calc DR U . . .
H46B H -0.099561 0.315823 0.590750 0.142 Uiso 1 1 calc R U . . .
H46C H -0.007213 0.343048 0.518189 0.142 Uiso 1 1 calc R U . . .
C45 C 0.1739(5) 0.33373(12) 0.6752(5) 0.116(2) Uani 1 1 d . . . . .
H45A H 0.235376 0.338868 0.620540 0.175 Uiso 1 1 calc R U . . .
H45B H 0.143346 0.304175 0.675101 0.175 Uiso 1 1 calc R U . . .
H45C H 0.233206 0.340326 0.737621 0.175 Uiso 1 1 calc R U . . .
C33 C 0.4643(7) 0.5694(3) 1.0733(4) 0.077(2) Uani 0.726(8) 1 d D U P A 1
H33A H 0.519544 0.542696 1.077937 0.115 Uiso 0.726(8) 1 calc R U P A 1
H33B H 0.458369 0.580790 1.139447 0.115 Uiso 0.726(8) 1 calc R U P A 1
H33C H 0.517472 0.589279 1.034068 0.115 Uiso 0.726(8) 1 calc R U P A 1
C34 C 0.2134(12) 0.5335(3) 1.0782(4) 0.112(4) Uani 0.726(8) 1 d D U P A 1
H34A H 0.112248 0.530495 1.043310 0.168 Uiso 0.726(8) 1 calc R U P A 1
H34B H 0.204791 0.544880 1.144136 0.168 Uiso 0.726(8) 1 calc R U P A 1
H34C H 0.262855 0.505986 1.083827 0.168 Uiso 0.726(8) 1 calc R U P A 1
C32 C 0.2283(9) 0.6076(2) 1.0247(4) 0.092(2) Uani 0.726(8) 1 d D U P A 1
H32A H 0.291548 0.627702 0.992996 0.138 Uiso 0.726(8) 1 calc R U P A 1
H32B H 0.220130 0.616208 1.092914 0.138 Uiso 0.726(8) 1 calc R U P A 1
H32C H 0.127222 0.606745 0.988898 0.138 Uiso 0.726(8) 1 calc R U P A 1
C3A C 0.391(3) 0.5942(6) 1.0670(12) 0.085(6) Uani 0.274(8) 1 d D U P A 2
H3AA H 0.496550 0.590650 1.052203 0.128 Uiso 0.274(8) 1 calc R U P A 2
H3AB H 0.386891 0.593551 1.138453 0.128 Uiso 0.274(8) 1 calc R U P A 2
H3AC H 0.352936 0.621234 1.040997 0.128 Uiso 0.274(8) 1 calc R U P A 2
C4A C 0.1278(17) 0.5656(8) 1.0378(13) 0.107(6) Uani 0.274(8) 1 d D U P A 2
H4AA H 0.067981 0.555316 0.978602 0.161 Uiso 0.274(8) 1 calc R U P A 2
H4AB H 0.102103 0.595041 1.048969 0.161 Uiso 0.274(8) 1 calc R U P A 2
H4AC H 0.105187 0.548775 1.094676 0.161 Uiso 0.274(8) 1 calc R U P A 2
C5A C 0.350(3) 0.5203(5) 1.0852(9) 0.083(5) Uani 0.274(8) 1 d D U P A 2
H5AA H 0.288651 0.496727 1.058628 0.124 Uiso 0.274(8) 1 calc R U P A 2
H5AB H 0.333535 0.524666 1.154437 0.124 Uiso 0.274(8) 1 calc R U P A 2
H5AC H 0.457571 0.514218 1.080272 0.124 Uiso 0.274(8) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F3 C7 1.344(4) . ?
N2 C37 1.395(3) . ?
N2 C27 1.405(3) . ?
N2 C38 1.407(3) . ?
F1 C7 1.340(4) . ?
F2 C7 1.335(4) . ?
F4 C8 1.310(4) . ?
C37 C28 1.373(3) . ?
C37 C36 1.394(3) . ?
C28 C15 1.528(3) . ?
C28 C29 1.387(3) . ?
C15 C14 1.533(3) . ?
C15 C22 1.547(3) . ?
C15 C16 1.533(3) . ?
C36 C43 1.454(3) . ?
C36 C35 1.390(4) . ?
C14 C9 1.393(3) . ?
C14 C13 1.400(4) . ?
C22 C27 1.401(3) . ?
C22 C23 1.390(3) . ?
C16 C21 1.392(3) . ?
C16 C17 1.409(3) . ?
C27 C26 1.401(4) . ?
C43 C38 1.413(4) . ?
C43 C42 1.386(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.386(4) . ?
C17 C18 1.408(4) . ?
C17 B1 1.537(4) . ?
C38 C39 1.392(4) . ?
C9 C10 1.405(3) . ?
C9 B1 1.544(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.407(4) . ?
F6 C8 1.309(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.385(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.386(4) . ?
C41 C44 1.538(4) . ?
C41 C40 1.394(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.380(4) . ?
C35 H35 0.9500 . ?
C35 C30 1.397(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.376(4) . ?
C30 C31 1.530(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(4) . ?
C18 H18 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.382(4) . ?
C44 C47 1.501(5) . ?
C44 C46 1.521(5) . ?
C44 C45 1.513(5) . ?
C11 H11 0.9500 . ?
C4 C3 1.401(5) . ?
C4 C5 1.409(5) . ?
C4 B1 1.590(4) . ?
F5 C8 1.346(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.360(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.366(4) . ?
C40 H40 0.9500 . ?
C3 C7 1.477(5) . ?
C3 C2 1.402(4) . ?
C25 H25 0.9500 . ?
C5 C8 1.482(5) . ?
C5 C6 1.394(5) . ?
C31 C33 1.539(7) . ?
C31 C34 1.461(6) . ?
C31 C32 1.600(7) . ?
C31 C3A 1.389(12) . ?
C31 C4A 1.594(14) . ?
C31 C5A 1.605(12) . ?
C2 H2 0.9500 . ?
C2 C1 1.383(6) . ?
C1 H1 0.9500 . ?
C1 C6 1.352(6) . ?
C6 H6 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C37 N2 C27 119.3(2) . . ?
C37 N2 C38 107.50(19) . . ?
C27 N2 C38 133.1(2) . . ?
C28 C37 N2 125.8(2) . . ?
C28 C37 C36 123.5(2) . . ?
C36 C37 N2 110.7(2) . . ?
C37 C28 C15 120.4(2) . . ?
C37 C28 C29 116.3(2) . . ?
C29 C28 C15 123.2(2) . . ?
C28 C15 C14 107.63(19) . . ?
C28 C15 C22 110.32(19) . . ?
C28 C15 C16 107.37(19) . . ?
C14 C15 C22 108.49(19) . . ?
C14 C15 C16 115.46(19) . . ?
C16 C15 C22 107.54(19) . . ?
C37 C36 C43 105.9(2) . . ?
C35 C36 C37 118.7(2) . . ?
C35 C36 C43 135.4(2) . . ?
C9 C14 C15 123.5(2) . . ?
C9 C14 C13 119.4(2) . . ?
C13 C14 C15 117.0(2) . . ?
C27 C22 C15 124.6(2) . . ?
C23 C22 C15 117.3(2) . . ?
C23 C22 C27 118.1(2) . . ?
C21 C16 C15 117.7(2) . . ?
C21 C16 C17 119.3(2) . . ?
C17 C16 C15 123.0(2) . . ?
C22 C27 N2 119.4(2) . . ?
C22 C27 C26 118.7(2) . . ?
C26 C27 N2 121.9(2) . . ?
C38 C43 C36 107.4(2) . . ?
C42 C43 C36 132.2(2) . . ?
C42 C43 C38 120.3(2) . . ?
C16 C21 H21 119.3 . . ?
C20 C21 C16 121.4(2) . . ?
C20 C21 H21 119.3 . . ?
C16 C17 B1 119.9(2) . . ?
C18 C17 C16 118.1(2) . . ?
C18 C17 B1 122.0(2) . . ?
N2 C38 C43 108.4(2) . . ?
C39 C38 N2 133.1(2) . . ?
C39 C38 C43 118.5(2) . . ?
C14 C9 C10 118.3(2) . . ?
C14 C9 B1 120.0(2) . . ?
C10 C9 B1 121.7(2) . . ?
C28 C29 H29 118.6 . . ?
C28 C29 C30 122.8(2) . . ?
C30 C29 H29 118.6 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C43 C42 H42 119.5 . . ?
C43 C42 C41 121.0(2) . . ?
C41 C42 H42 119.5 . . ?
C42 C41 C44 122.2(2) . . ?
C42 C41 C40 117.4(2) . . ?
C40 C41 C44 120.2(2) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.4(3) . . ?
C24 C23 H23 118.8 . . ?
C20 C19 H19 120.4 . . ?
C18 C19 C20 119.3(3) . . ?
C18 C19 H19 120.4 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C30 120.0(2) . . ?
C30 C35 H35 120.0 . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C29 C30 C31 119.4(2) . . ?
C35 C30 C29 118.4(2) . . ?
C35 C30 C31 122.3(3) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(2) . . ?
C19 C18 H18 119.0 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.3(3) . . ?
C11 C12 H12 119.8 . . ?
C47 C44 C41 112.0(3) . . ?
C47 C44 C46 107.9(3) . . ?
C47 C44 C45 110.4(4) . . ?
C46 C44 C41 112.2(3) . . ?
C45 C44 C41 107.7(3) . . ?
C45 C44 C46 106.5(4) . . ?
C10 C11 C12 119.3(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C3 C4 C5 115.4(3) . . ?
C3 C4 B1 123.3(3) . . ?
C5 C4 B1 121.3(3) . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
C27 C26 H26 119.2 . . ?
C25 C26 C27 121.5(3) . . ?
C25 C26 H26 119.2 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(3) . . ?
C40 C39 H39 120.2 . . ?
C41 C40 H40 118.5 . . ?
C39 C40 C41 123.0(3) . . ?
C39 C40 H40 118.5 . . ?
C4 C3 C7 120.7(3) . . ?
C4 C3 C2 122.6(4) . . ?
C2 C3 C7 116.7(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C4 C5 C8 120.9(3) . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 C8 117.0(4) . . ?
C30 C31 C33 110.0(3) . . ?
C30 C31 C32 106.5(3) . . ?
C30 C31 C4A 105.3(6) . . ?
C30 C31 C5A 105.9(5) . . ?
C33 C31 C32 103.1(4) . . ?
C34 C31 C30 114.6(3) . . ?
C34 C31 C33 113.6(5) . . ?
C34 C31 C32 108.1(5) . . ?
C3A C31 C30 121.3(7) . . ?
C3A C31 C4A 114.2(13) . . ?
C3A C31 C5A 106.3(12) . . ?
C4A C31 C5A 101.8(12) . . ?
F3 C7 C3 113.9(3) . . ?
F1 C7 F3 105.0(3) . . ?
F1 C7 C3 112.5(3) . . ?
F2 C7 F3 105.4(3) . . ?
F2 C7 F1 105.4(3) . . ?
F2 C7 C3 113.7(3) . . ?
C17 B1 C9 118.0(2) . . ?
C17 B1 C4 121.0(2) . . ?
C9 B1 C4 120.9(2) . . ?
F4 C8 F5 102.0(3) . . ?
F4 C8 C5 114.1(3) . . ?
F6 C8 F4 107.1(3) . . ?
F6 C8 F5 104.8(3) . . ?
F6 C8 C5 115.1(3) . . ?
F5 C8 C5 112.5(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 C3 118.9(4) . . ?
C1 C2 H2 120.5 . . ?
C2 C1 H1 119.6 . . ?
C6 C1 C2 120.7(3) . . ?
C6 C1 H1 119.6 . . ?
C5 C6 H6 119.9 . . ?
C1 C6 C5 120.3(4) . . ?
C1 C6 H6 119.9 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C3A H3AA 109.5 . . ?
C31 C3A H3AB 109.5 . . ?
C31 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C31 C4A H4AA 109.5 . . ?
C31 C4A H4AB 109.5 . . ?
C31 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C31 C5A H5AA 109.5 . . ?
C31 C5A H5AB 109.5 . . ?
C31 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?

_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_mo_240429_ycx_1_63_0m
_database_code_depnum_ccdc_archive 'CCDC 2426272'
loop_
_audit_author_name
_audit_author_address
'Xiaodong Yin'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2025-02-23 deposited with the CCDC.	2025-04-17 downloaded from the CCDC.
;
_audit_creation_date             2025-02-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H54 B N'
_chemical_formula_sum            'C52 H54 B N'
_chemical_formula_weight         703.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.7285(7)
_cell_length_b                   14.2452(9)
_cell_length_c                   26.8675(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.276(2)
_cell_angle_gamma                90
_cell_volume                     4052.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      27.494
_cell_measurement_theta_min      2.610
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0945 before and 0.0520 after correction. The Ratio of minimum to maximum transmission is 0.9199. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.36
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            52793
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.183
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                6743
_reflns_number_total             9333
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         9333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.043
_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)+(0.0741P)²+3.1003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1738
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C13(H13), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27), C33(H33), C40(H40), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C51(H51), C52(H52)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_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 0.36200(15) 0.65377(11) 0.40315(5) 0.0249(3) Uani 1 1 d . . . . .
C1 C 0.4746(2) 0.62793(17) 0.55938(8) 0.0376(5) Uani 1 1 d . . . . .
H1 H 0.499815 0.621115 0.594749 0.045 Uiso 1 1 calc R U . . .
C2 C 0.3737(2) 0.57713(16) 0.53464(7) 0.0326(5) Uani 1 1 d . . . . .
H2 H 0.331016 0.534546 0.553283 0.039 Uiso 1 1 calc R U . . .
C3 C 0.33286(18) 0.58684(14) 0.48293(7) 0.0270(4) Uani 1 1 d . . . . .
C4 C 0.7514(3) 0.5067(2) 0.02134(9) 0.0574(8) Uani 1 1 d . . . . .
C5 C 0.39895(18) 0.64871(13) 0.45626(7) 0.0253(4) Uani 1 1 d . . . . .
C6 C 0.38270(18) 0.73319(13) 0.37442(7) 0.0247(4) Uani 1 1 d . . . . .
C7 C 0.40382(17) 0.72323(13) 0.32486(7) 0.0235(4) Uani 1 1 d . . . . .
C8 C 0.41096(17) 0.62594(12) 0.30064(6) 0.0208(4) Uani 1 1 d . . . . .
C9 C 0.33671(17) 0.63053(12) 0.24672(6) 0.0217(4) Uani 1 1 d . . . . .
C10 C 0.39030(17) 0.61212(12) 0.20359(6) 0.0218(4) Uani 1 1 d . . . . .
C11 C 0.59431(18) 0.56377(14) 0.15919(7) 0.0255(4) Uani 1 1 d . . . . .
C12 C 0.6051(2) 0.46976(15) 0.14271(7) 0.0305(4) Uani 1 1 d . . . . .
C13 C 0.6576(2) 0.45313(17) 0.09900(8) 0.0404(6) Uani 1 1 d . . . . .
H13 H 0.667072 0.389959 0.088900 0.048 Uiso 1 1 calc R U . . .
C14 C 0.6962(2) 0.52390(18) 0.06993(8) 0.0416(6) Uani 1 1 d . . . . .
C15 C 0.7723(6) 0.4050(3) 0.01279(15) 0.149(3) Uani 1 1 d . . . . .
H15A H 0.816370 0.397421 -0.016189 0.224 Uiso 1 1 calc R U . . .
H15B H 0.690636 0.372699 0.006063 0.224 Uiso 1 1 calc R U . . .
H15C H 0.823508 0.377957 0.042866 0.224 Uiso 1 1 calc R U . . .
C16 C 0.31972(17) 0.57037(13) 0.37802(6) 0.0221(4) Uani 1 1 d . . . . .
C17 C 0.34450(17) 0.55277(13) 0.32950(6) 0.0220(4) Uani 1 1 d . . . . .
C18 C 0.55169(17) 0.60070(12) 0.30440(6) 0.0211(4) Uani 1 1 d . . . . .
C19 C 0.61108(17) 0.58579(12) 0.26211(7) 0.0224(4) Uani 1 1 d . . . . .
C20 C 0.74174(18) 0.56747(14) 0.27003(7) 0.0271(4) Uani 1 1 d . . . . .
H20 H 0.782646 0.557815 0.241608 0.033 Uiso 1 1 calc R U . . .
C21 C 0.81243(19) 0.56304(15) 0.31768(8) 0.0310(4) Uani 1 1 d . . . . .
H21 H 0.900630 0.551069 0.322071 0.037 Uiso 1 1 calc R U . . .
C22 C 0.75195(19) 0.57645(15) 0.35904(7) 0.0309(4) Uani 1 1 d . . . . .
H22 H 0.799030 0.572784 0.392104 0.037 Uiso 1 1 calc R U . . .
C23 C 0.62422(19) 0.59505(14) 0.35266(7) 0.0277(4) Uani 1 1 d . . . . .
H23 H 0.584634 0.604209 0.381472 0.033 Uiso 1 1 calc R U . . .
C24 C 0.31150(19) 0.61880(13) 0.15612(7) 0.0259(4) Uani 1 1 d . . . . .
H24 H 0.346059 0.605563 0.126476 0.031 Uiso 1 1 calc R U . . .
C25 C 0.18640(19) 0.64388(14) 0.15161(7) 0.0295(4) Uani 1 1 d . . . . .
H25 H 0.135945 0.648801 0.119242 0.035 Uiso 1 1 calc R U . . .
C26 C 0.1342(2) 0.66202(15) 0.19487(8) 0.0318(4) Uani 1 1 d . . . . .
H26 H 0.047745 0.678978 0.192153 0.038 Uiso 1 1 calc R U . . .
C27 C 0.20855(19) 0.65526(14) 0.24163(7) 0.0294(4) Uani 1 1 d . . . . .
H27 H 0.172371 0.667576 0.270994 0.035 Uiso 1 1 calc R U . . .
C28 C 0.63863(18) 0.63673(15) 0.13006(7) 0.0299(4) Uani 1 1 d . . . . .
C29 C 0.64897(19) 0.74293(15) 0.14311(8) 0.0320(5) Uani 1 1 d . . . . .
C30 C 0.5782(2) 0.77517(15) 0.18458(8) 0.0350(5) Uani 1 1 d . . . . .
H30A H 0.594551 0.842047 0.191269 0.052 Uiso 1 1 calc R U . . .
H30B H 0.606966 0.739033 0.215322 0.052 Uiso 1 1 calc R U . . .
H30C H 0.487445 0.765270 0.173928 0.052 Uiso 1 1 calc R U . . .
C31 C 0.5984(3) 0.80322(18) 0.09651(9) 0.0470(6) Uani 1 1 d . . . . .
H31A H 0.597097 0.869372 0.106432 0.071 Uiso 1 1 calc R U . . .
H31B H 0.512654 0.782979 0.082496 0.071 Uiso 1 1 calc R U . . .
H31C H 0.653492 0.795623 0.071011 0.071 Uiso 1 1 calc R U . . .
C32 C 0.7896(2) 0.7665(2) 0.16017(10) 0.0506(6) Uani 1 1 d . . . . .
H32A H 0.798930 0.834120 0.166448 0.076 Uiso 1 1 calc R U . . .
H32B H 0.837914 0.748330 0.133703 0.076 Uiso 1 1 calc R U . . .
H32C H 0.821350 0.732100 0.191214 0.076 Uiso 1 1 calc R U . . .
C33 C 0.6861(2) 0.61410(17) 0.08646(8) 0.0383(5) Uani 1 1 d . . . . .
H33 H 0.712903 0.663759 0.067085 0.046 Uiso 1 1 calc R U . . .
C34 C 0.5720(2) 0.37981(14) 0.17040(7) 0.0333(5) Uani 1 1 d . . . . .
C35 C 0.5092(3) 0.30562(18) 0.13298(9) 0.0502(6) Uani 1 1 d . . . . .
H35A H 0.482549 0.252114 0.151652 0.075 Uiso 1 1 calc R U . . .
H35B H 0.569592 0.284328 0.111653 0.075 Uiso 1 1 calc R U . . .
H35C H 0.435300 0.333142 0.111794 0.075 Uiso 1 1 calc R U . . .
C36 C 0.4795(3) 0.39390(16) 0.20747(9) 0.0457(6) Uani 1 1 d . . . . .
H36A H 0.461056 0.333159 0.221789 0.069 Uiso 1 1 calc R U . . .
H36B H 0.401061 0.421525 0.189754 0.069 Uiso 1 1 calc R U . . .
H36C H 0.517053 0.436044 0.234624 0.069 Uiso 1 1 calc R U . . .
C37 C 0.6960(3) 0.33857(18) 0.19863(10) 0.0502(6) Uani 1 1 d . . . . .
H37A H 0.678187 0.279740 0.215049 0.075 Uiso 1 1 calc R U . . .
H37B H 0.734838 0.383377 0.224180 0.075 Uiso 1 1 calc R U . . .
H37C H 0.753867 0.326294 0.174654 0.075 Uiso 1 1 calc R U . . .
C38 C 0.8797(3) 0.5632(3) 0.02496(11) 0.0750(10) Uani 1 1 d . . . . .
H38A H 0.915406 0.553802 -0.006022 0.112 Uiso 1 1 calc R U . . .
H38B H 0.939561 0.540532 0.053908 0.112 Uiso 1 1 calc R U . . .
H38C H 0.863498 0.630163 0.029240 0.112 Uiso 1 1 calc R U . . .
C39 C 0.6617(3) 0.5464(2) -0.02373(8) 0.0542(7) Uani 1 1 d . . . . .
H39A H 0.698311 0.537404 -0.054530 0.081 Uiso 1 1 calc R U . . .
H39B H 0.648911 0.613609 -0.018513 0.081 Uiso 1 1 calc R U . . .
H39C H 0.580408 0.513767 -0.027021 0.081 Uiso 1 1 calc R U . . .
C40 C 0.4209(2) 0.80410(14) 0.29740(7) 0.0302(4) Uani 1 1 d . . . . .
H40 H 0.435770 0.798081 0.263634 0.036 Uiso 1 1 calc R U . . .
C41 C 0.4169(2) 0.89227(15) 0.31796(8) 0.0362(5) Uani 1 1 d . . . . .
H41 H 0.430641 0.946295 0.298831 0.043 Uiso 1 1 calc R U . . .
C42 C 0.3925(2) 0.90153(15) 0.36686(8) 0.0376(5) Uani 1 1 d . . . . .
H42 H 0.388113 0.962206 0.381148 0.045 Uiso 1 1 calc R U . . .
C43 C 0.3747(2) 0.82306(14) 0.39474(8) 0.0324(5) Uani 1 1 d . . . . .
H43 H 0.356873 0.829936 0.428046 0.039 Uiso 1 1 calc R U . . .
C44 C 0.30581(18) 0.46708(14) 0.30719(7) 0.0268(4) Uani 1 1 d . . . . .
H44 H 0.321242 0.453758 0.274079 0.032 Uiso 1 1 calc R U . . .
C45 C 0.2453(2) 0.40122(15) 0.33256(7) 0.0310(4) Uani 1 1 d . . . . .
H45 H 0.221904 0.342310 0.317293 0.037 Uiso 1 1 calc R U . . .
C46 C 0.21877(19) 0.42101(14) 0.38026(7) 0.0294(4) Uani 1 1 d . . . . .
H46 H 0.176245 0.375596 0.397267 0.035 Uiso 1 1 calc R U . . .
C47 C 0.25318(17) 0.50570(14) 0.40344(7) 0.0251(4) Uani 1 1 d . . . . .
C48 C 0.21840(18) 0.53691(15) 0.45387(7) 0.0283(4) Uani 1 1 d . . . . .
C49 C 0.1092(2) 0.60879(17) 0.44294(8) 0.0378(5) Uani 1 1 d . . . . .
H49A H 0.035982 0.578970 0.422495 0.057 Uiso 1 1 calc R U . . .
H49B H 0.136492 0.662462 0.424568 0.057 Uiso 1 1 calc R U . . .
H49C H 0.086047 0.630457 0.474844 0.057 Uiso 1 1 calc R U . . .
C50 C 0.1741(2) 0.45512(17) 0.48363(8) 0.0381(5) Uani 1 1 d . . . . .
H50A H 0.101300 0.424577 0.463299 0.057 Uiso 1 1 calc R U . . .
H50B H 0.149858 0.478858 0.514936 0.057 Uiso 1 1 calc R U . . .
H50C H 0.242877 0.409574 0.491689 0.057 Uiso 1 1 calc R U . . .
C51 C 0.5025(2) 0.69842(15) 0.48070(7) 0.0320(4) Uani 1 1 d . . . . .
H51 H 0.548144 0.738877 0.462060 0.038 Uiso 1 1 calc R U . . .
C52 C 0.5390(2) 0.68886(16) 0.53237(8) 0.0368(5) Uani 1 1 d . . . . .
H52 H 0.608217 0.724176 0.549261 0.044 Uiso 1 1 calc R U . . .
B1 B 0.5332(2) 0.58707(14) 0.20797(8) 0.0229(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.420(2) . ?
N1 C6 1.407(2) . ?
N1 C16 1.405(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(3) . ?
C1 C52 1.385(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(3) . ?
C3 C5 1.399(3) . ?
C3 C48 1.521(3) . ?
C4 C14 1.538(3) . ?
C4 C15 1.489(5) . ?
C4 C38 1.583(5) . ?
C4 C39 1.529(3) . ?
C5 C51 1.390(3) . ?
C6 C7 1.393(2) . ?
C6 C43 1.400(3) . ?
C7 C8 1.538(2) . ?
C7 C40 1.396(3) . ?
C8 C9 1.538(2) . ?
C8 C17 1.541(2) . ?
C8 C18 1.539(2) . ?
C9 C10 1.399(2) . ?
C9 C27 1.404(3) . ?
C10 C24 1.415(3) . ?
C10 B1 1.560(3) . ?
C11 C12 1.421(3) . ?
C11 C28 1.428(3) . ?
C11 B1 1.592(3) . ?
C12 C13 1.402(3) . ?
C12 C34 1.551(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(3) . ?
C14 C33 1.369(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.395(2) . ?
C16 C47 1.408(2) . ?
C17 C44 1.393(3) . ?
C18 C19 1.406(2) . ?
C18 C23 1.403(2) . ?
C19 C20 1.408(3) . ?
C19 B1 1.556(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.375(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.553(3) . ?
C28 C33 1.388(3) . ?
C29 C30 1.517(3) . ?
C29 C31 1.543(3) . ?
C29 C32 1.542(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C34 C35 1.537(3) . ?
C34 C36 1.529(3) . ?
C34 C37 1.537(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.376(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.376(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.381(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.386(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(3) . ?
C47 C48 1.528(3) . ?
C48 C49 1.548(3) . ?
C48 C50 1.531(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C52 1.387(3) . ?
C52 H52 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
C6 N1 C5 123.29(15) . . ?
C16 N1 C5 117.14(15) . . ?
C16 N1 C6 118.91(14) . . ?
C2 C1 H1 120.2 . . ?
C2 C1 C52 119.64(19) . . ?
C52 C1 H1 120.2 . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.6(2) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C5 117.98(19) . . ?
C2 C3 C48 124.25(18) . . ?
C5 C3 C48 117.74(16) . . ?
C14 C4 C38 108.5(2) . . ?
C15 C4 C14 112.0(2) . . ?
C15 C4 C38 110.7(3) . . ?
C15 C4 C39 109.2(3) . . ?
C39 C4 C14 109.49(19) . . ?
C39 C4 C38 106.9(2) . . ?
C3 C5 N1 117.67(17) . . ?
C51 C5 N1 121.44(17) . . ?
C51 C5 C3 120.75(17) . . ?
C7 C6 N1 120.45(16) . . ?
C7 C6 C43 119.69(17) . . ?
C43 C6 N1 119.76(16) . . ?
C6 C7 C8 121.52(16) . . ?
C6 C7 C40 118.46(17) . . ?
C40 C7 C8 120.01(15) . . ?
C7 C8 C17 109.75(14) . . ?
C7 C8 C18 107.33(14) . . ?
C9 C8 C7 107.86(14) . . ?
C9 C8 C17 106.93(14) . . ?
C9 C8 C18 115.17(14) . . ?
C18 C8 C17 109.72(14) . . ?
C10 C9 C8 123.55(16) . . ?
C10 C9 C27 119.54(16) . . ?
C27 C9 C8 116.91(15) . . ?
C9 C10 C24 117.93(17) . . ?
C9 C10 B1 120.70(16) . . ?
C24 C10 B1 121.36(16) . . ?
C12 C11 C28 117.64(17) . . ?
C12 C11 B1 121.20(17) . . ?
C28 C11 B1 121.15(17) . . ?
C11 C12 C34 126.34(16) . . ?
C13 C12 C11 118.96(19) . . ?
C13 C12 C34 114.58(18) . . ?
C12 C13 H13 118.4 . . ?
C14 C13 C12 123.3(2) . . ?
C14 C13 H13 118.4 . . ?
C13 C14 C4 123.8(2) . . ?
C33 C14 C4 119.1(2) . . ?
C33 C14 C13 117.09(18) . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C47 118.02(15) . . ?
C17 C16 N1 120.38(16) . . ?
C17 C16 C47 121.60(17) . . ?
C16 C17 C8 121.48(16) . . ?
C44 C17 C8 120.41(15) . . ?
C44 C17 C16 118.10(16) . . ?
C19 C18 C8 123.36(15) . . ?
C23 C18 C8 117.78(15) . . ?
C23 C18 C19 118.84(17) . . ?
C18 C19 C20 118.42(16) . . ?
C18 C19 B1 120.57(16) . . ?
C20 C19 B1 120.99(16) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.23(18) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.60(18) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.71(18) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.19(17) . . ?
C22 C23 H23 119.4 . . ?
C10 C24 H24 119.0 . . ?
C25 C24 C10 121.98(17) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.50(17) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.74(18) . . ?
C27 C26 H26 120.1 . . ?
C9 C27 H27 119.3 . . ?
C26 C27 C9 121.31(18) . . ?
C26 C27 H27 119.3 . . ?
C11 C28 C29 127.11(17) . . ?
C33 C28 C11 119.6(2) . . ?
C33 C28 C29 113.21(18) . . ?
C30 C29 C28 115.77(16) . . ?
C30 C29 C31 105.99(18) . . ?
C30 C29 C32 107.28(19) . . ?
C31 C29 C28 110.87(18) . . ?
C32 C29 C28 108.08(18) . . ?
C32 C29 C31 108.60(19) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C33 C28 123.4(2) . . ?
C14 C33 H33 118.3 . . ?
C28 C33 H33 118.3 . . ?
C35 C34 C12 111.38(17) . . ?
C36 C34 C12 115.26(17) . . ?
C36 C34 C35 104.7(2) . . ?
C36 C34 C37 109.24(19) . . ?
C37 C34 C12 107.80(19) . . ?
C37 C34 C35 108.26(19) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C4 C38 H38A 109.5 . . ?
C4 C38 H38B 109.5 . . ?
C4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C4 C39 H39A 109.5 . . ?
C4 C39 H39B 109.5 . . ?
C4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C7 C40 H40 119.1 . . ?
C41 C40 C7 121.74(18) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.36(19) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.16(19) . . ?
C43 C42 H42 119.9 . . ?
C6 C43 H43 119.7 . . ?
C42 C43 C6 120.54(18) . . ?
C42 C43 H43 119.7 . . ?
C17 C44 H44 119.5 . . ?
C45 C44 C17 120.92(17) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.07(18) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.00(17) . . ?
C47 C46 H46 119.5 . . ?
C16 C47 C48 117.08(17) . . ?
C46 C47 C16 118.21(16) . . ?
C46 C47 C48 124.64(17) . . ?
C3 C48 C47 107.39(15) . . ?
C3 C48 C49 108.15(17) . . ?
C3 C48 C50 112.36(16) . . ?
C47 C48 C49 108.04(16) . . ?
C47 C48 C50 112.47(17) . . ?
C50 C48 C49 108.26(17) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C5 C51 H51 120.1 . . ?
C52 C51 C5 119.9(2) . . ?
C52 C51 H51 120.1 . . ?
C1 C52 C51 120.1(2) . . ?
C1 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C10 B1 C11 121.05(16) . . ?
C19 B1 C10 116.51(15) . . ?
C19 B1 C11 122.44(17) . . ?

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 C5 C51 C52 -177.38(18) . . . . ?
N1 C6 C7 C8 -2.7(3) . . . . ?
N1 C6 C7 C40 178.51(18) . . . . ?
N1 C6 C43 C42 -178.9(2) . . . . ?
N1 C16 C17 C8 -3.9(3) . . . . ?
N1 C16 C17 C44 176.98(17) . . . . ?
N1 C16 C47 C46 -175.78(17) . . . . ?
N1 C16 C47 C48 7.2(3) . . . . ?
C1 C2 C3 C5 1.2(3) . . . . ?
C1 C2 C3 C48 -176.71(19) . . . . ?
C2 C1 C52 C51 -0.3(3) . . . . ?
C2 C3 C5 N1 176.06(17) . . . . ?
C2 C3 C5 C51 0.3(3) . . . . ?
C2 C3 C48 C47 -139.95(19) . . . . ?
C2 C3 C48 C49 103.7(2) . . . . ?
C2 C3 C48 C50 -15.8(3) . . . . ?
C3 C5 C51 C52 -1.8(3) . . . . ?
C4 C14 C33 C28 -179.4(2) . . . . ?
C5 N1 C6 C7 148.57(18) . . . . ?
C5 N1 C6 C43 -35.2(3) . . . . ?
C5 N1 C16 C17 -145.84(18) . . . . ?
C5 N1 C16 C47 33.7(2) . . . . ?
C5 C3 C48 C47 42.1(2) . . . . ?
C5 C3 C48 C49 -74.2(2) . . . . ?
C5 C3 C48 C50 166.32(18) . . . . ?
C5 C51 C52 C1 1.8(3) . . . . ?
C6 N1 C5 C3 154.91(18) . . . . ?
C6 N1 C5 C51 -29.4(3) . . . . ?
C6 N1 C16 C17 25.2(3) . . . . ?
C6 N1 C16 C47 -155.33(17) . . . . ?
C6 C7 C8 C9 137.28(18) . . . . ?
C6 C7 C8 C17 21.1(2) . . . . ?
C6 C7 C8 C18 -98.06(19) . . . . ?
C6 C7 C40 C41 -0.3(3) . . . . ?
C7 C6 C43 C42 -2.6(3) . . . . ?
C7 C8 C9 C10 120.70(18) . . . . ?
C7 C8 C9 C27 -58.9(2) . . . . ?
C7 C8 C17 C16 -17.9(2) . . . . ?
C7 C8 C17 C44 161.24(17) . . . . ?
C7 C8 C18 C19 -118.00(18) . . . . ?
C7 C8 C18 C23 60.2(2) . . . . ?
C7 C40 C41 C42 -1.4(3) . . . . ?
C8 C7 C40 C41 -179.14(19) . . . . ?
C8 C9 C10 C24 -179.99(16) . . . . ?
C8 C9 C10 B1 -1.2(3) . . . . ?
C8 C9 C27 C26 179.48(18) . . . . ?
C8 C17 C44 C45 -179.53(18) . . . . ?
C8 C18 C19 C20 177.00(16) . . . . ?
C8 C18 C19 B1 -4.5(3) . . . . ?
C8 C18 C23 C22 -177.42(18) . . . . ?
C9 C8 C17 C16 -134.61(18) . . . . ?
C9 C8 C17 C44 44.5(2) . . . . ?
C9 C8 C18 C19 2.1(2) . . . . ?
C9 C8 C18 C23 -179.73(16) . . . . ?
C9 C10 C24 C25 1.0(3) . . . . ?
C9 C10 B1 C11 178.62(17) . . . . ?
C9 C10 B1 C19 -1.1(3) . . . . ?
C10 C9 C27 C26 -0.1(3) . . . . ?
C10 C24 C25 C26 -1.0(3) . . . . ?
C11 C12 C13 C14 -2.1(3) . . . . ?
C11 C12 C34 C35 141.4(2) . . . . ?
C11 C12 C34 C36 22.3(3) . . . . ?
C11 C12 C34 C37 -100.0(2) . . . . ?
C11 C28 C29 C30 -14.6(3) . . . . ?
C11 C28 C29 C31 -135.4(2) . . . . ?
C11 C28 C29 C32 105.7(2) . . . . ?
C11 C28 C33 C14 -1.7(3) . . . . ?
C12 C11 C28 C29 -173.60(19) . . . . ?
C12 C11 C28 C33 2.1(3) . . . . ?
C12 C11 B1 C10 -94.2(2) . . . . ?
C12 C11 B1 C19 85.5(2) . . . . ?
C12 C13 C14 C4 -178.7(2) . . . . ?
C12 C13 C14 C33 2.5(4) . . . . ?
C13 C12 C34 C35 -42.7(3) . . . . ?
C13 C12 C34 C36 -161.8(2) . . . . ?
C13 C12 C34 C37 75.9(2) . . . . ?
C13 C14 C33 C28 -0.5(3) . . . . ?
C15 C4 C14 C13 -6.7(4) . . . . ?
C15 C4 C14 C33 172.0(4) . . . . ?
C16 N1 C5 C3 -34.5(2) . . . . ?
C16 N1 C5 C51 141.18(19) . . . . ?
C16 N1 C6 C7 -21.8(3) . . . . ?
C16 N1 C6 C43 154.42(18) . . . . ?
C16 C17 C44 C45 -0.4(3) . . . . ?
C16 C47 C48 C3 -42.8(2) . . . . ?
C16 C47 C48 C49 73.6(2) . . . . ?
C16 C47 C48 C50 -166.92(17) . . . . ?
C17 C8 C9 C10 -121.31(18) . . . . ?
C17 C8 C9 C27 59.1(2) . . . . ?
C17 C8 C18 C19 122.79(18) . . . . ?
C17 C8 C18 C23 -59.0(2) . . . . ?
C17 C16 C47 C46 3.7(3) . . . . ?
C17 C16 C47 C48 -173.26(17) . . . . ?
C17 C44 C45 C46 2.0(3) . . . . ?
C18 C8 C9 C10 0.9(2) . . . . ?
C18 C8 C9 C27 -178.72(16) . . . . ?
C18 C8 C17 C16 99.84(19) . . . . ?
C18 C8 C17 C44 -81.1(2) . . . . ?
C18 C19 C20 C21 0.5(3) . . . . ?
C18 C19 B1 C10 4.0(3) . . . . ?
C18 C19 B1 C11 -175.77(17) . . . . ?
C19 C18 C23 C22 0.8(3) . . . . ?
C19 C20 C21 C22 0.5(3) . . . . ?
C20 C19 B1 C10 -177.61(17) . . . . ?
C20 C19 B1 C11 2.7(3) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C21 C22 C23 C18 0.2(3) . . . . ?
C23 C18 C19 C20 -1.1(3) . . . . ?
C23 C18 C19 B1 177.32(17) . . . . ?
C24 C10 B1 C11 -2.7(3) . . . . ?
C24 C10 B1 C19 177.62(16) . . . . ?
C24 C25 C26 C27 0.4(3) . . . . ?
C25 C26 C27 C9 0.1(3) . . . . ?
C27 C9 C10 C24 -0.4(3) . . . . ?
C27 C9 C10 B1 178.38(17) . . . . ?
C28 C11 C12 C13 -0.3(3) . . . . ?
C28 C11 C12 C34 175.44(19) . . . . ?
C28 C11 B1 C10 84.9(2) . . . . ?
C28 C11 B1 C19 -95.3(2) . . . . ?
C29 C28 C33 C14 174.5(2) . . . . ?
C33 C28 C29 C30 169.43(18) . . . . ?
C33 C28 C29 C31 48.7(2) . . . . ?
C33 C28 C29 C32 -70.3(2) . . . . ?
C34 C12 C13 C14 -178.3(2) . . . . ?
C38 C4 C14 C13 -129.2(3) . . . . ?
C38 C4 C14 C33 49.6(3) . . . . ?
C39 C4 C14 C13 114.5(3) . . . . ?
C39 C4 C14 C33 -66.7(3) . . . . ?
C40 C7 C8 C9 -43.9(2) . . . . ?
C40 C7 C8 C17 -160.05(17) . . . . ?
C40 C7 C8 C18 80.8(2) . . . . ?
C40 C41 C42 C43 1.1(4) . . . . ?
C41 C42 C43 C6 0.9(3) . . . . ?
C43 C6 C7 C8 -178.91(18) . . . . ?
C43 C6 C7 C40 2.2(3) . . . . ?
C44 C45 C46 C47 -0.7(3) . . . . ?
C45 C46 C47 C16 -2.0(3) . . . . ?
C45 C46 C47 C48 174.67(19) . . . . ?
C46 C47 C48 C3 140.44(19) . . . . ?
C46 C47 C48 C49 -103.1(2) . . . . ?
C46 C47 C48 C50 16.3(3) . . . . ?
C47 C16 C17 C8 176.62(16) . . . . ?
C47 C16 C17 C44 -2.5(3) . . . . ?
C48 C3 C5 N1 -5.9(3) . . . . ?
C48 C3 C5 C51 178.38(18) . . . . ?
C52 C1 C2 C3 -1.2(3) . . . . ?
B1 C10 C24 C25 -177.79(18) . . . . ?
B1 C11 C12 C13 178.86(18) . . . . ?
B1 C11 C12 C34 -5.4(3) . . . . ?
B1 C11 C28 C29 7.3(3) . . . . ?
B1 C11 C28 C33 -177.06(18) . . . . ?
B1 C19 C20 C21 -177.96(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
