# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_cu_2251_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2506343'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
loop_
_audit_author_email
catherine.olguinellmeier@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V134 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-02-21
_diffrn_source_power             0.05
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-H1
 0.88 with sigma of 0.02
 Cl1A-C46A \\sim Cl2B-C46B
 with sigma of 0.02
 Cl2A-C46A \\sim Cl1B-C46B
 with sigma of 0.02
 Cl1A-Cl2A \\sim Cl2B-Cl1B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C46A \\sim C46B: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.009 within 2A
4. Others
 Sof(Cl1B)=Sof(Cl2B)=Sof(C46B)=Sof(H46C)=Sof(H46D)=1-FVAR(1)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C46A)=Sof(H46A)=Sof(H46B)=FVAR(1)
 Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(2)
 Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C46A(H46A,H46B), C46B(H46C,H46D)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
  C29(H29), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C41(H41)
5.c Disordered Me refined as rotating group:
 C43(H43A,H43B,H43C,H43D,H43E,H43F)
5.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C46 H36 B Cl2 N O'
_chemical_formula_moiety         'C H2 Cl2, C45 H34 B N O'
_chemical_formula_weight         700.47
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.4475(2)
_cell_length_b                   12.6614(5)
_cell_length_c                   16.7944(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.358(2)
_cell_angle_gamma                90
_cell_volume                     1795.78(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9853
_cell_measurement_theta_min      2.632
_cell_measurement_theta_max      79.632
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 'from dichloromethane.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.911
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6485
_exptl_absorpt_correction_T_max  0.9468
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0951 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.6849.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.542
_shelx_estimated_absorpt_T_max   0.894
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            70578
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_theta_min         2.632
_diffrn_reflns_theta_max         79.808
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7623
_reflns_number_gt                7490
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_max     0.957
_reflns_Friedel_fraction_full    0.996
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.15/2021-03-16 and APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+0.6188P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         7623
_refine_ls_number_parameters     496
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_Flack   -0.004(5)
_refine_ls_abs_structure_details 
;
 Flack x determined using 3447 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Cl1A Cl 0.4192(3) 0.60586(15) 0.05113(12) 0.0523(5) Uani 0.653(7) 1 d D . P A 1
Cl2A Cl 0.25043(19) 0.75525(19) -0.05025(10) 0.0633(6) Uani 0.653(7) 1 d D . P
A 1
C46A C 0.4287(14) 0.7289(9) 0.0029(7) 0.041(2) Uani 0.653(7) 1 d D U P A 1
H46A H 0.517956 0.728956 -0.034231 0.049 Uiso 0.653(7) 1 calc R U P A 1
H46B H 0.448273 0.785191 0.042923 0.049 Uiso 0.653(7) 1 calc R U P A 1
Cl1B Cl 0.2884(9) 0.8269(7) -0.0367(3) 0.132(4) Uani 0.347(7) 1 d D . P A 2
Cl2B Cl 0.3431(10) 0.6203(4) 0.0321(3) 0.0797(18) Uani 0.347(7) 1 d D . P A 2
C46B C 0.428(3) 0.7293(17) -0.0143(17) 0.043(3) Uani 0.347(7) 1 d D U P A 2
H46C H 0.511817 0.759166 0.021140 0.051 Uiso 0.347(7) 1 calc R U P A 2
H46D H 0.477932 0.705976 -0.064049 0.051 Uiso 0.347(7) 1 calc R U P A 2
O1 O 0.51144(18) 0.82777(13) 0.18679(9) 0.0237(3) Uani 1 1 d . . . . .
N1 N 0.2141(2) 0.28917(14) 0.34457(11) 0.0198(4) Uani 1 1 d D . . . .
H1 H 0.143(3) 0.239(2) 0.3420(16) 0.024 Uiso 1 1 d D U . . .
C1 C 0.2137(2) 0.35206(16) 0.41196(12) 0.0181(4) Uani 1 1 d . . . . .
C2 C 0.3175(2) 0.43803(16) 0.41950(12) 0.0163(4) Uani 1 1 d . . . . .
C3 C 0.2831(2) 0.51663(16) 0.47926(12) 0.0163(4) Uani 1 1 d . . . . .
C4 C 0.1856(2) 0.48754(17) 0.54385(12) 0.0174(4) Uani 1 1 d . . . . .
C5 C 0.1017(2) 0.39066(17) 0.53918(12) 0.0198(4) Uani 1 1 d . . . . .
H5 H 0.040647 0.368530 0.582953 0.024 Uiso 1 1 calc R U . . .
C6 C 0.1071(2) 0.32861(17) 0.47272(13) 0.0198(4) Uani 1 1 d . . . . .
H6 H 0.038709 0.269345 0.467491 0.024 Uiso 1 1 calc R U . . .
C7 C 0.1653(2) 0.55864(17) 0.61058(12) 0.0179(4) Uani 1 1 d . . . . .
C8 C 0.2318(2) 0.66050(17) 0.60692(12) 0.0185(4) Uani 1 1 d . . . . .
C9 C 0.3062(2) 0.69338(17) 0.53578(12) 0.0189(4) Uani 1 1 d . . . . .
H9 H 0.340632 0.764575 0.531821 0.023 Uiso 1 1 calc R U . . .
C10 C 0.3304(2) 0.62697(16) 0.47293(11) 0.0164(4) Uani 1 1 d . . . . .
C11 C 0.3830(2) 0.67657(15) 0.39742(12) 0.0166(4) Uani 1 1 d . . . . .
C12 C 0.3082(2) 0.65425(16) 0.32478(12) 0.0170(4) Uani 1 1 d . . . . .
H12 H 0.224255 0.604286 0.322845 0.020 Uiso 1 1 calc R U . . .
C13 C 0.3534(2) 0.70346(17) 0.25482(12) 0.0193(4) Uani 1 1 d . . . . .
H13 H 0.302529 0.686064 0.205493 0.023 Uiso 1 1 calc R U . . .
C14 C 0.4734(2) 0.77816(17) 0.25783(12) 0.0197(4) Uani 1 1 d . . . . .
C15 C 0.5471(2) 0.80493(17) 0.33011(13) 0.0215(4) Uani 1 1 d . . . . .
H15 H 0.626791 0.857853 0.332225 0.026 Uiso 1 1 calc R U . . .
C16 C 0.5027(2) 0.75343(17) 0.39892(12) 0.0197(4) Uani 1 1 d . . . . .
H16 H 0.554461 0.770509 0.448094 0.024 Uiso 1 1 calc R U . . .
C17 C 0.2148(2) 0.73203(18) 0.67069(13) 0.0221(4) Uani 1 1 d . . . . .
H17 H 0.259594 0.800674 0.667523 0.026 Uiso 1 1 calc R U . . .
C18 C 0.1339(3) 0.70305(19) 0.73731(13) 0.0250(4) Uani 1 1 d . . . . .
H18 H 0.123604 0.751207 0.780263 0.030 Uiso 1 1 calc R U . . .
C19 C 0.0665(3) 0.60192(19) 0.74154(13) 0.0243(4) Uani 1 1 d . . . . .
H19 H 0.010172 0.581906 0.787458 0.029 Uiso 1 1 calc R U . . .
C20 C 0.0812(2) 0.53152(18) 0.67972(13) 0.0221(4) Uani 1 1 d . . . . .
H20 H 0.034281 0.463578 0.683441 0.026 Uiso 1 1 calc R U . . .
C21 C 0.4488(2) 0.44531(16) 0.36381(12) 0.0171(4) Uani 1 1 d . . . . .
C22 C 0.4317(2) 0.39647(16) 0.28869(12) 0.0182(4) Uani 1 1 d . . . . .
C23 C 0.5444(2) 0.41831(17) 0.22905(12) 0.0198(4) Uani 1 1 d . . . . .
H23 H 0.529301 0.388913 0.177384 0.024 Uiso 1 1 calc R U . . .
C24 C 0.6732(2) 0.48036(17) 0.24445(12) 0.0202(4) Uani 1 1 d . . . . .
H24 H 0.740126 0.500398 0.202369 0.024 Uiso 1 1 calc R U . . .
C25 C 0.7076(2) 0.51525(16) 0.32364(13) 0.0190(4) Uani 1 1 d . . . . .
C26 C 0.8540(2) 0.56465(17) 0.34354(13) 0.0213(4) Uani 1 1 d . . . . .
H26 H 0.925445 0.581293 0.302521 0.026 Uiso 1 1 calc R U . . .
C27 C 0.8942(2) 0.58877(18) 0.42103(14) 0.0226(4) Uani 1 1 d . . . . .
H27 H 0.991581 0.623208 0.433403 0.027 Uiso 1 1 calc R U . . .
C28 C 0.7901(2) 0.56220(17) 0.48206(13) 0.0213(4) Uani 1 1 d . . . . .
H28 H 0.820231 0.575830 0.535950 0.026 Uiso 1 1 calc R U . . .
C29 C 0.6460(2) 0.51693(17) 0.46487(12) 0.0188(4) Uani 1 1 d . . . . .
H29 H 0.577299 0.500036 0.506979 0.023 Uiso 1 1 calc R U . . .
C30 C 0.5980(2) 0.49487(15) 0.38491(12) 0.0169(4) Uani 1 1 d . . . . .
C31 C 0.6705(3) 0.83933(18) 0.16962(13) 0.0228(4) Uani 1 1 d . . . . .
C32 C 0.7850(3) 0.7688(2) 0.19638(16) 0.0316(5) Uani 1 1 d . . . . .
H32 H 0.757231 0.710388 0.228695 0.038 Uiso 1 1 calc R U . . .
C33 C 0.9411(3) 0.7847(3) 0.17527(18) 0.0413(6) Uani 1 1 d . . . . .
H33 H 1.020770 0.737183 0.193828 0.050 Uiso 1 1 calc R U . . .
C34 C 0.9822(3) 0.8691(3) 0.12750(17) 0.0397(6) Uani 1 1 d . . . . .
H34 H 1.089414 0.879813 0.113712 0.048 Uiso 1 1 calc R U . . .
C35 C 0.8665(3) 0.9370(2) 0.10028(15) 0.0355(6) Uani 1 1 d . . . . .
H35 H 0.894070 0.994385 0.066935 0.043 Uiso 1 1 calc R U . . .
C36 C 0.7095(3) 0.92295(19) 0.12081(13) 0.0275(5) Uani 1 1 d . . . . .
H36 H 0.630023 0.970168 0.101577 0.033 Uiso 1 1 calc R U . . .
C37 C 0.2760(2) 0.24464(18) 0.19787(13) 0.0215(4) Uani 1 1 d . . . . .
C38 C 0.1929(3) 0.2916(2) 0.13357(14) 0.0295(5) Uani 1 1 d . . . . .
C39 C 0.1616(3) 0.2332(3) 0.06461(15) 0.0402(7) Uani 1 1 d . . . . .
H39 H 0.105350 0.265561 0.021450 0.048 Uiso 1 1 calc R U . . .
C40 C 0.2103(4) 0.1294(3) 0.05741(15) 0.0422(7) Uani 1 1 d . . . . .
C41 C 0.2932(3) 0.0834(2) 0.12082(15) 0.0347(6) Uani 1 1 d . . . . .
H41 H 0.327763 0.012314 0.116478 0.042 Uiso 1 1 calc R U . . .
C42 C 0.3268(3) 0.13933(18) 0.19072(14) 0.0247(5) Uani 1 1 d . . . . .
C43 C 0.4151(3) 0.0848(2) 0.25805(17) 0.0346(6) Uani 1 1 d . . . . .
H43A H 0.522402 0.113891 0.263107 0.041 Uiso 0.50(3) 1 calc R U P . .
H43B H 0.421075 0.008932 0.246980 0.041 Uiso 0.50(3) 1 calc R U P . .
H43C H 0.359347 0.096144 0.307836 0.041 Uiso 0.50(3) 1 calc R U P . .
H43D H 0.346147 0.032087 0.282175 0.041 Uiso 0.50(3) 1 calc R U P . .
H43E H 0.447474 0.137046 0.298302 0.041 Uiso 0.50(3) 1 calc R U P . .
H43F H 0.509202 0.049834 0.237446 0.041 Uiso 0.50(3) 1 calc R U P . .
C44 C 0.1754(6) 0.0693(4) -0.01917(18) 0.0737(14) Uani 1 1 d . . . . .
H44A H 0.261078 0.081285 -0.056485 0.111 Uiso 1 1 calc R U . . .
H44B H 0.075182 0.094204 -0.042981 0.111 Uiso 1 1 calc R U . . .
H44C H 0.167569 -0.006286 -0.007495 0.111 Uiso 1 1 calc R U . . .
C45 C 0.1333(3) 0.4037(2) 0.13990(18) 0.0414(7) Uani 1 1 d . . . . .
H45A H 0.055728 0.407999 0.182243 0.062 Uiso 1 1 calc R U . . .
H45B H 0.083184 0.424812 0.089142 0.062 Uiso 1 1 calc R U . . .
H45C H 0.222349 0.450926 0.152408 0.062 Uiso 1 1 calc R U . . .
B1 B 0.3044(3) 0.31040(18) 0.27678(14) 0.0194(4) Uani 1 1 d . . . . .


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
Cl1A C46A 1.759(9) . ?
Cl2A C46A 1.765(11) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
Cl1B C46B 1.743(19) . ?
Cl2B C46B 1.746(19) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
O1 C14 1.392(2) . ?
O1 C31 1.388(2) . ?
N1 H1 0.87(2) . ?
N1 C1 1.384(3) . ?
N1 B1 1.411(3) . ?
C1 C2 1.402(3) . ?
C1 C6 1.408(3) . ?
C2 C3 1.448(3) . ?
C2 C21 1.471(3) . ?
C3 C4 1.426(3) . ?
C3 C10 1.458(3) . ?
C4 C5 1.418(3) . ?
C4 C7 1.451(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.367(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.409(3) . ?
C7 C20 1.418(3) . ?
C8 C9 1.425(3) . ?
C8 C17 1.412(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.369(3) . ?
C10 C11 1.492(3) . ?
C11 C12 1.390(3) . ?
C11 C16 1.404(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(3) . ?
C14 C15 1.393(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.375(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.404(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.409(3) . ?
C21 C30 1.444(3) . ?
C22 C23 1.425(3) . ?
C22 B1 1.540(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.362(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.425(3) . ?
C25 C26 1.419(3) . ?
C25 C30 1.424(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.407(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.421(3) . ?
C31 C32 1.384(3) . ?
C31 C36 1.384(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.406(3) . ?
C37 C42 1.407(3) . ?
C37 B1 1.579(3) . ?
C38 C39 1.394(4) . ?
C38 C45 1.511(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(5) . ?
C40 C41 1.389(4) . ?
C40 C44 1.517(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(3) . ?
C42 C43 1.508(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 H43D 0.9800 . ?
C43 H43E 0.9800 . ?
C43 H43F 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
Cl1A C46A Cl2A 110.6(7) . . ?
Cl1A C46A H46A 109.5 . . ?
Cl1A C46A H46B 109.5 . . ?
Cl2A C46A H46A 109.5 . . ?
Cl2A C46A H46B 109.5 . . ?
H46A C46A H46B 108.1 . . ?
Cl1B C46B Cl2B 112.0(13) . . ?
Cl1B C46B H46C 109.2 . . ?
Cl1B C46B H46D 109.2 . . ?
Cl2B C46B H46C 109.2 . . ?
Cl2B C46B H46D 109.2 . . ?
H46C C46B H46D 107.9 . . ?
C31 O1 C14 117.99(17) . . ?
C1 N1 H1 116.1(18) . . ?
C1 N1 B1 124.21(18) . . ?
B1 N1 H1 119.0(18) . . ?
N1 C1 C2 120.45(18) . . ?
N1 C1 C6 119.06(18) . . ?
C2 C1 C6 120.50(18) . . ?
C1 C2 C3 117.47(17) . . ?
C1 C2 C21 118.10(18) . . ?
C3 C2 C21 124.35(18) . . ?
C2 C3 C10 123.28(17) . . ?
C4 C3 C2 118.60(18) . . ?
C4 C3 C10 117.85(18) . . ?
C3 C4 C7 120.55(19) . . ?
C5 C4 C3 118.58(19) . . ?
C5 C4 C7 120.76(18) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.06(19) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.35(19) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C4 118.68(18) . . ?
C8 C7 C20 117.74(19) . . ?
C20 C7 C4 123.58(19) . . ?
C7 C8 C9 119.22(19) . . ?
C7 C8 C17 120.41(19) . . ?
C17 C8 C9 120.2(2) . . ?
C8 C9 H9 118.5 . . ?
C10 C9 C8 122.95(19) . . ?
C10 C9 H9 118.5 . . ?
C3 C10 C11 123.57(17) . . ?
C9 C10 C3 119.11(18) . . ?
C9 C10 C11 116.73(18) . . ?
C12 C11 C10 121.47(17) . . ?
C12 C11 C16 118.00(18) . . ?
C16 C11 C10 120.37(18) . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.47(18) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.33(19) . . ?
C14 C13 H13 120.3 . . ?
O1 C14 C15 121.99(18) . . ?
C13 C14 O1 117.36(19) . . ?
C13 C14 C15 120.59(19) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.23(19) . . ?
C16 C15 H15 120.4 . . ?
C11 C16 H16 119.3 . . ?
C15 C16 C11 121.34(19) . . ?
C15 C16 H16 119.3 . . ?
C8 C17 H17 119.8 . . ?
C18 C17 C8 120.5(2) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(2) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C7 C20 H20 119.4 . . ?
C19 C20 C7 121.1(2) . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C2 118.59(18) . . ?
C22 C21 C30 118.74(18) . . ?
C30 C21 C2 122.56(18) . . ?
C21 C22 C23 119.19(18) . . ?
C21 C22 B1 118.90(18) . . ?
C23 C22 B1 121.44(18) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.50(19) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.04(19) . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.93(19) . . ?
C26 C25 C30 119.21(19) . . ?
C30 C25 C24 119.76(18) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.1(2) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.58(19) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(2) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.92(19) . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C21 118.69(18) . . ?
C29 C30 C21 123.04(18) . . ?
C29 C30 C25 118.08(18) . . ?
C32 C31 O1 122.5(2) . . ?
C36 C31 O1 116.7(2) . . ?
C36 C31 C32 120.8(2) . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.0(2) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.3(2) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.9(2) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 119.2(2) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C38 C37 C42 118.9(2) . . ?
C38 C37 B1 119.0(2) . . ?
C42 C37 B1 122.1(2) . . ?
C37 C38 C45 120.3(2) . . ?
C39 C38 C37 119.7(3) . . ?
C39 C38 C45 120.0(2) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.7(3) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C41 118.5(2) . . ?
C39 C40 C44 119.9(3) . . ?
C41 C40 C44 121.6(3) . . ?
C40 C41 H41 119.3 . . ?
C40 C41 C42 121.4(3) . . ?
C42 C41 H41 119.3 . . ?
C37 C42 C43 121.1(2) . . ?
C41 C42 C37 119.8(2) . . ?
C41 C42 C43 119.1(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
C42 C43 H43D 109.5 . . ?
C42 C43 H43E 109.5 . . ?
C42 C43 H43F 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43A C43 H43D 141.1 . . ?
H43A C43 H43E 56.3 . . ?
H43A C43 H43F 56.3 . . ?
H43B C43 H43C 109.5 . . ?
H43B C43 H43D 56.3 . . ?
H43B C43 H43E 141.1 . . ?
H43B C43 H43F 56.3 . . ?
H43C C43 H43D 56.3 . . ?
H43C C43 H43E 56.3 . . ?
H43C C43 H43F 141.1 . . ?
H43D C43 H43E 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C45 H45A 109.5 . . ?
C38 C45 H45B 109.5 . . ?
C38 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N1 B1 C22 114.77(19) . . ?
N1 B1 C37 120.17(19) . . ?
C22 B1 C37 125.02(19) . . ?

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
O1 C14 C15 C16 179.28(19) . . . . ?
O1 C31 C32 C33 178.7(2) . . . . ?
O1 C31 C36 C35 -178.6(2) . . . . ?
N1 C1 C2 C3 163.47(18) . . . . ?
N1 C1 C2 C21 -13.5(3) . . . . ?
N1 C1 C6 C5 -178.60(19) . . . . ?
C1 N1 B1 C22 12.4(3) . . . . ?
C1 N1 B1 C37 -170.03(19) . . . . ?
C1 C2 C3 C4 21.6(3) . . . . ?
C1 C2 C3 C10 -152.26(19) . . . . ?
C1 C2 C21 C22 25.7(3) . . . . ?
C1 C2 C21 C30 -150.39(19) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
C2 C3 C4 C5 -12.1(3) . . . . ?
C2 C3 C4 C7 171.65(17) . . . . ?
C2 C3 C10 C9 -173.78(18) . . . . ?
C2 C3 C10 C11 15.3(3) . . . . ?
C2 C21 C22 C23 168.88(18) . . . . ?
C2 C21 C22 B1 -18.8(3) . . . . ?
C2 C21 C30 C25 -168.96(18) . . . . ?
C2 C21 C30 C29 16.1(3) . . . . ?
C3 C2 C21 C22 -151.03(19) . . . . ?
C3 C2 C21 C30 32.9(3) . . . . ?
C3 C4 C5 C6 -3.3(3) . . . . ?
C3 C4 C7 C8 5.8(3) . . . . ?
C3 C4 C7 C20 -174.52(19) . . . . ?
C3 C10 C11 C12 40.6(3) . . . . ?
C3 C10 C11 C16 -144.08(19) . . . . ?
C4 C3 C10 C9 12.3(3) . . . . ?
C4 C3 C10 C11 -158.59(18) . . . . ?
C4 C5 C6 C1 9.0(3) . . . . ?
C4 C7 C8 C9 4.7(3) . . . . ?
C4 C7 C8 C17 -179.94(19) . . . . ?
C4 C7 C20 C19 179.60(19) . . . . ?
C5 C4 C7 C8 -170.47(18) . . . . ?
C5 C4 C7 C20 9.3(3) . . . . ?
C6 C1 C2 C3 -16.3(3) . . . . ?
C6 C1 C2 C21 166.68(18) . . . . ?
C7 C4 C5 C6 173.01(19) . . . . ?
C7 C8 C9 C10 -6.6(3) . . . . ?
C7 C8 C17 C18 0.3(3) . . . . ?
C8 C7 C20 C19 -0.7(3) . . . . ?
C8 C9 C10 C3 -2.1(3) . . . . ?
C8 C9 C10 C11 169.42(18) . . . . ?
C8 C17 C18 C19 -0.6(3) . . . . ?
C9 C8 C17 C18 175.7(2) . . . . ?
C9 C10 C11 C12 -130.5(2) . . . . ?
C9 C10 C11 C16 44.8(3) . . . . ?
C10 C3 C4 C5 162.15(18) . . . . ?
C10 C3 C4 C7 -14.2(3) . . . . ?
C10 C11 C12 C13 177.58(18) . . . . ?
C10 C11 C16 C15 -176.23(19) . . . . ?
C11 C12 C13 C14 -1.4(3) . . . . ?
C12 C11 C16 C15 -0.8(3) . . . . ?
C12 C13 C14 O1 -178.04(17) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 C16 2.2(3) . . . . ?
C14 O1 C31 C32 29.6(3) . . . . ?
C14 O1 C31 C36 -153.3(2) . . . . ?
C14 C15 C16 C11 -1.4(3) . . . . ?
C16 C11 C12 C13 2.2(3) . . . . ?
C17 C8 C9 C10 178.01(19) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C18 C19 C20 C7 0.4(3) . . . . ?
C20 C7 C8 C9 -175.08(19) . . . . ?
C20 C7 C8 C17 0.3(3) . . . . ?
C21 C2 C3 C4 -161.62(19) . . . . ?
C21 C2 C3 C10 24.5(3) . . . . ?
C21 C22 C23 C24 3.9(3) . . . . ?
C21 C22 B1 N1 0.5(3) . . . . ?
C21 C22 B1 C37 -176.9(2) . . . . ?
C22 C21 C30 C25 14.9(3) . . . . ?
C22 C21 C30 C29 -160.00(19) . . . . ?
C22 C23 C24 C25 7.2(3) . . . . ?
C23 C22 B1 N1 172.62(19) . . . . ?
C23 C22 B1 C37 -4.8(3) . . . . ?
C23 C24 C25 C26 169.4(2) . . . . ?
C23 C24 C25 C30 -6.9(3) . . . . ?
C24 C25 C26 C27 -173.4(2) . . . . ?
C24 C25 C30 C21 -4.2(3) . . . . ?
C24 C25 C30 C29 171.01(19) . . . . ?
C25 C26 C27 C28 1.3(3) . . . . ?
C26 C25 C30 C21 179.52(18) . . . . ?
C26 C25 C30 C29 -5.3(3) . . . . ?
C26 C27 C28 C29 -3.0(3) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
C28 C29 C30 C21 178.69(19) . . . . ?
C28 C29 C30 C25 3.7(3) . . . . ?
C30 C21 C22 C23 -14.9(3) . . . . ?
C30 C21 C22 B1 157.45(18) . . . . ?
C30 C25 C26 C27 2.9(3) . . . . ?
C31 O1 C14 C13 -135.5(2) . . . . ?
C31 O1 C14 C15 47.3(3) . . . . ?
C31 C32 C33 C34 -0.7(4) . . . . ?
C32 C31 C36 C35 -1.5(4) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C33 C34 C35 C36 0.8(4) . . . . ?
C34 C35 C36 C31 0.2(4) . . . . ?
C36 C31 C32 C33 1.7(4) . . . . ?
C37 C38 C39 C40 0.0(4) . . . . ?
C38 C37 C42 C41 -0.4(3) . . . . ?
C38 C37 C42 C43 -179.5(2) . . . . ?
C38 C37 B1 N1 104.3(2) . . . . ?
C38 C37 B1 C22 -78.5(3) . . . . ?
C38 C39 C40 C41 -0.4(4) . . . . ?
C38 C39 C40 C44 -179.2(3) . . . . ?
C39 C40 C41 C42 0.3(4) . . . . ?
C40 C41 C42 C37 0.1(3) . . . . ?
C40 C41 C42 C43 179.1(2) . . . . ?
C42 C37 C38 C39 0.4(3) . . . . ?
C42 C37 C38 C45 178.6(2) . . . . ?
C42 C37 B1 N1 -73.6(3) . . . . ?
C42 C37 B1 C22 103.7(2) . . . . ?
C44 C40 C41 C42 179.2(2) . . . . ?
C45 C38 C39 C40 -178.2(2) . . . . ?
B1 N1 C1 C2 -6.0(3) . . . . ?
B1 N1 C1 C6 173.84(19) . . . . ?
B1 C22 C23 C24 -168.2(2) . . . . ?
B1 C37 C38 C39 -177.6(2) . . . . ?
B1 C37 C38 C45 0.6(3) . . . . ?
B1 C37 C42 C41 177.5(2) . . . . ?
B1 C37 C42 C43 -1.6(3) . . . . ?

####################################################################### 
# 
# 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_cu_2238_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2506342'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
loop_
_audit_author_email
catherine.olguinellmeier@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V134 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-02-14
_diffrn_source_power             0.05
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-H1
 0.88 with sigma of 0.02
3. Others
 Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
  C30(H30), C34(H34), C36(H36)
4.b Disordered Me refined as rotating group:
 C38(H38A,H38B,H38C,H38D,H38E,H38F)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,
 H42C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C42 H35 B N2'
_chemical_formula_moiety         'C40 H32 B N, C2 H3 N'
_chemical_formula_weight         578.53
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.3302(6)
_cell_length_b                   12.2120(9)
_cell_length_c                   31.850(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3240.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9003
_cell_measurement_theta_min      4.566
_cell_measurement_theta_max      79.249
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.291
_exptl_crystal_size_min          0.247
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7575
_exptl_absorpt_correction_T_max  0.9830
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0894 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.7706.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.883
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            97003
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_theta_min         3.877
_diffrn_reflns_theta_max         78.849
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6984
_reflns_number_gt                6932
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    1.000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.15/2021-03-16 and APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XM  (Sheldrick, 2008)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+0.4774P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         6984
_refine_ls_number_parameters     416
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_Flack   -0.07(9)
_refine_ls_abs_structure_details 
;
 Flack x determined using 2994 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'

_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_
_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 0.69088(15) 0.58032(10) 0.33402(4) 0.0219(3) Uani 1 1 d D . . . .
H1 H 0.618(2) 0.6371(15) 0.3338(6) 0.026 Uiso 1 1 d D U . . .
C1 C 0.69451(17) 0.51649(11) 0.29794(4) 0.0196(3) Uani 1 1 d . . . . .
C2 C 0.80317(17) 0.42874(11) 0.29464(4) 0.0188(3) Uani 1 1 d . . . . .
C3 C 0.77417(16) 0.34918(11) 0.26190(4) 0.0180(3) Uani 1 1 d . . . . .
C4 C 0.82587(16) 0.23489(11) 0.26454(4) 0.0184(3) Uani 1 1 d . . . . .
C5 C 0.88042(16) 0.18322(11) 0.30454(4) 0.0191(3) Uani 1 1 d . . . . .
C6 C 1.01147(17) 0.11141(11) 0.30487(5) 0.0215(3) Uani 1 1 d . . . . .
H6 H 1.062266 0.092407 0.279181 0.026 Uiso 1 1 calc R U . . .
C7 C 1.06829(19) 0.06747(12) 0.34240(5) 0.0243(3) Uani 1 1 d . . . . .
H7 H 1.156965 0.018573 0.341934 0.029 Uiso 1 1 calc R U . . .
C8 C 0.99698(19) 0.09420(12) 0.38061(5) 0.0252(3) Uani 1 1 d . . . . .
C9 C 0.86133(18) 0.16129(12) 0.38014(4) 0.0242(3) Uani 1 1 d . . . . .
H9 H 0.807883 0.177473 0.405744 0.029 Uiso 1 1 calc R U . . .
C10 C 0.80324(17) 0.20479(12) 0.34276(4) 0.0213(3) Uani 1 1 d . . . . .
H10 H 0.710101 0.249677 0.343137 0.026 Uiso 1 1 calc R U . . .
C11 C 1.0691(2) 0.05651(15) 0.42169(5) 0.0340(4) Uani 1 1 d . . . . .
H11A H 0.983015 0.041589 0.441862 0.051 Uiso 1 1 calc R U . . .
H11B H 1.139469 0.113893 0.432824 0.051 Uiso 1 1 calc R U . . .
H11C H 1.131589 -0.010377 0.417010 0.051 Uiso 1 1 calc R U . . .
C12 C 0.80987(17) 0.16906(11) 0.23015(4) 0.0201(3) Uani 1 1 d . . . . .
H12 H 0.846489 0.095527 0.231919 0.024 Uiso 1 1 calc R U . . .
C13 C 0.74040(17) 0.20588(12) 0.19159(4) 0.0200(3) Uani 1 1 d . . . . .
C14 C 0.73330(18) 0.13564(13) 0.15632(5) 0.0237(3) Uani 1 1 d . . . . .
H14 H 0.778760 0.064420 0.157957 0.028 Uiso 1 1 calc R U . . .
C15 C 0.66136(19) 0.16936(13) 0.11975(4) 0.0254(3) Uani 1 1 d . . . . .
H15 H 0.658486 0.122029 0.096088 0.031 Uiso 1 1 calc R U . . .
C16 C 0.59207(19) 0.27397(13) 0.11741(5) 0.0254(3) Uani 1 1 d . . . . .
H16 H 0.543411 0.297504 0.091987 0.030 Uiso 1 1 calc R U . . .
C17 C 0.59406(18) 0.34316(12) 0.15187(4) 0.0233(3) Uani 1 1 d . . . . .
H17 H 0.544578 0.413085 0.150032 0.028 Uiso 1 1 calc R U . . .
C18 C 0.66923(17) 0.31078(11) 0.18995(4) 0.0198(3) Uani 1 1 d . . . . .
C19 C 0.67868(16) 0.38076(11) 0.22676(4) 0.0189(3) Uani 1 1 d . . . . .
C20 C 0.58900(17) 0.47930(12) 0.22902(4) 0.0207(3) Uani 1 1 d . . . . .
H20 H 0.528270 0.502465 0.205392 0.025 Uiso 1 1 calc R U . . .
C21 C 0.58868(17) 0.54135(12) 0.26468(4) 0.0214(3) Uani 1 1 d . . . . .
H21 H 0.516936 0.601487 0.267116 0.026 Uiso 1 1 calc R U . . .
C22 C 0.93362(17) 0.42154(11) 0.32556(4) 0.0188(3) Uani 1 1 d . . . . .
C23 C 0.91273(17) 0.47020(11) 0.36516(4) 0.0202(3) Uani 1 1 d . . . . .
C24 C 1.02488(18) 0.44592(12) 0.39778(4) 0.0219(3) Uani 1 1 d . . . . .
H24 H 1.008283 0.476070 0.424932 0.026 Uiso 1 1 calc R U . . .
C25 C 1.15538(18) 0.38050(12) 0.39100(4) 0.0224(3) Uani 1 1 d . . . . .
H25 H 1.220091 0.357556 0.413930 0.027 Uiso 1 1 calc R U . . .
C26 C 1.19403(17) 0.34681(11) 0.34929(4) 0.0207(3) Uani 1 1 d . . . . .
C27 C 1.34253(18) 0.29515(12) 0.34018(5) 0.0234(3) Uani 1 1 d . . . . .
H27 H 1.411657 0.274604 0.362557 0.028 Uiso 1 1 calc R U . . .
C28 C 1.38778(17) 0.27442(12) 0.29958(5) 0.0245(3) Uani 1 1 d . . . . .
H28 H 1.486678 0.238543 0.293983 0.029 Uiso 1 1 calc R U . . .
C29 C 1.28711(17) 0.30651(12) 0.26607(5) 0.0223(3) Uani 1 1 d . . . . .
H29 H 1.321455 0.295912 0.237917 0.027 Uiso 1 1 calc R U . . .
C30 C 1.13979(16) 0.35295(11) 0.27391(4) 0.0199(3) Uani 1 1 d . . . . .
H30 H 1.072642 0.373044 0.251066 0.024 Uiso 1 1 calc R U . . .
C31 C 1.08644(17) 0.37135(11) 0.31578(4) 0.0190(3) Uani 1 1 d . . . . .
C32 C 0.75288(17) 0.63032(12) 0.41091(4) 0.0216(3) Uani 1 1 d . . . . .
C33 C 0.66995(19) 0.58634(13) 0.44570(5) 0.0244(3) Uani 1 1 d . . . . .
C34 C 0.63500(19) 0.65242(14) 0.48017(5) 0.0278(3) Uani 1 1 d . . . . .
H34 H 0.579280 0.621854 0.503405 0.033 Uiso 1 1 calc R U . . .
C35 C 0.67991(19) 0.76239(14) 0.48135(5) 0.0276(3) Uani 1 1 d . . . . .
C36 C 0.76354(18) 0.80495(13) 0.44725(5) 0.0257(3) Uani 1 1 d . . . . .
H36 H 0.796578 0.879393 0.447854 0.031 Uiso 1 1 calc R U . . .
C37 C 0.80041(18) 0.74082(12) 0.41198(5) 0.0238(3) Uani 1 1 d . . . . .
C38 C 0.8905(2) 0.79257(14) 0.37585(5) 0.0316(3) Uani 1 1 d . . . . .
H38A H 0.847607 0.865973 0.370499 0.038 Uiso 0.50(2) 1 calc R U P . .
H38B H 0.877672 0.747342 0.350652 0.038 Uiso 0.50(2) 1 calc R U P . .
H38C H 1.004705 0.797922 0.382973 0.038 Uiso 0.50(2) 1 calc R U P . .
H38D H 0.972382 0.741519 0.365584 0.038 Uiso 0.50(2) 1 calc R U P . .
H38E H 0.942317 0.860149 0.385431 0.038 Uiso 0.50(2) 1 calc R U P . .
H38F H 0.815284 0.809569 0.353110 0.038 Uiso 0.50(2) 1 calc R U P . .
C39 C 0.6353(2) 0.83360(16) 0.51837(5) 0.0377(4) Uani 1 1 d . . . . .
H39A H 0.522078 0.854640 0.516241 0.057 Uiso 1 1 calc R U . . .
H39B H 0.702373 0.899539 0.518400 0.057 Uiso 1 1 calc R U . . .
H39C H 0.652583 0.792801 0.544479 0.057 Uiso 1 1 calc R U . . .
C40 C 0.6141(2) 0.46815(14) 0.44508(5) 0.0318(3) Uani 1 1 d . . . . .
H40A H 0.707402 0.419622 0.442772 0.048 Uiso 1 1 calc R U . . .
H40B H 0.542970 0.456539 0.420984 0.048 Uiso 1 1 calc R U . . .
H40C H 0.555912 0.451905 0.471083 0.048 Uiso 1 1 calc R U . . .
B1 B 0.7823(2) 0.55836(13) 0.37046(5) 0.0215(3) Uani 1 1 d . . . . .
N2 N 0.2477(3) 0.3329(3) 0.49916(7) 0.0772(8) Uani 1 1 d . . . . .
C41 C 0.1280(3) 0.3578(3) 0.51333(7) 0.0656(7) Uani 1 1 d . . . . .
C42 C -0.0231(4) 0.3922(4) 0.53197(12) 0.0958(12) Uani 1 1 d . . . . .
H42A H -0.006969 0.407311 0.561896 0.144 Uiso 1 1 calc R U . . .
H42B H -0.102845 0.333846 0.528694 0.144 Uiso 1 1 calc R U . . .
H42C H -0.061213 0.458640 0.517896 0.144 Uiso 1 1 calc R U . . .


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 H1 0.923(17) . ?
N1 C1 1.3891(17) . ?
N1 B1 1.414(2) . ?
C1 C2 1.4067(19) . ?
C1 C21 1.4112(19) . ?
C2 C3 1.4458(18) . ?
C2 C22 1.4691(19) . ?
C3 C4 1.4631(18) . ?
C3 C19 1.4262(18) . ?
C4 C5 1.4926(18) . ?
C4 C12 1.3651(19) . ?
C5 C6 1.4003(19) . ?
C5 C10 1.4017(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(2) . ?
C8 C9 1.396(2) . ?
C8 C11 1.512(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.3905(19) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.4304(19) . ?
C13 C14 1.414(2) . ?
C13 C18 1.413(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.373(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.404(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.4208(19) . ?
C18 C19 1.4529(18) . ?
C19 C20 1.4183(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.3653(19) . ?
C21 H21 0.9500 . ?
C22 C23 1.4052(18) . ?
C22 C31 1.4468(19) . ?
C23 C24 1.4283(19) . ?
C23 B1 1.539(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.366(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.4274(19) . ?
C26 C27 1.419(2) . ?
C26 C31 1.4258(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.413(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.4234(19) . ?
C32 C33 1.412(2) . ?
C32 C37 1.407(2) . ?
C32 B1 1.579(2) . ?
C33 C34 1.393(2) . ?
C33 C40 1.517(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(2) . ?
C35 C36 1.391(2) . ?
C35 C39 1.512(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.403(2) . ?
C37 C38 1.513(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 H38D 0.9800 . ?
C38 H38E 0.9800 . ?
C38 H38F 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N2 C41 1.136(4) . ?
C41 C42 1.453(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
C1 N1 H1 115.5(12) . . ?
C1 N1 B1 124.13(12) . . ?
B1 N1 H1 120.2(12) . . ?
N1 C1 C2 120.22(12) . . ?
N1 C1 C21 119.12(13) . . ?
C2 C1 C21 120.66(12) . . ?
C1 C2 C3 117.27(12) . . ?
C1 C2 C22 118.13(12) . . ?
C3 C2 C22 124.54(12) . . ?
C2 C3 C4 123.39(12) . . ?
C19 C3 C2 118.53(12) . . ?
C19 C3 C4 117.86(12) . . ?
C3 C4 C5 122.82(12) . . ?
C12 C4 C3 119.14(12) . . ?
C12 C4 C5 117.75(12) . . ?
C6 C5 C4 120.57(12) . . ?
C6 C5 C10 117.95(13) . . ?
C10 C5 C4 121.48(12) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.83(13) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.96(14) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 118.26(13) . . ?
C7 C8 C11 121.02(14) . . ?
C9 C8 C11 120.65(14) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.01(13) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.80(13) . . ?
C9 C10 H10 119.6 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12 118.5 . . ?
C4 C12 C13 122.91(13) . . ?
C13 C12 H12 118.5 . . ?
C14 C13 C12 120.55(13) . . ?
C18 C13 C12 119.12(12) . . ?
C18 C13 C14 120.20(13) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.66(14) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.83(13) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.54(13) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.78(14) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 117.96(12) . . ?
C13 C18 C19 118.74(12) . . ?
C17 C18 C19 123.29(13) . . ?
C3 C19 C18 120.29(12) . . ?
C20 C19 C3 118.90(12) . . ?
C20 C19 C18 120.77(12) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.95(13) . . ?
C21 C20 H20 119.5 . . ?
C1 C21 H21 119.9 . . ?
C20 C21 C1 120.25(13) . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C2 119.00(12) . . ?
C23 C22 C31 118.78(12) . . ?
C31 C22 C2 122.12(12) . . ?
C22 C23 C24 118.95(13) . . ?
C22 C23 B1 118.80(12) . . ?
C24 C23 B1 121.83(13) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.79(13) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.68(13) . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 121.02(13) . . ?
C27 C26 C31 119.24(12) . . ?
C31 C26 C25 119.63(12) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.00(13) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.89(13) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.46(13) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 120.93(13) . . ?
C31 C30 H30 119.5 . . ?
C26 C31 C22 118.74(12) . . ?
C30 C31 C22 122.91(12) . . ?
C30 C31 C26 118.16(12) . . ?
C33 C32 B1 120.31(13) . . ?
C37 C32 C33 118.92(13) . . ?
C37 C32 B1 120.67(13) . . ?
C32 C33 C40 120.12(13) . . ?
C34 C33 C32 120.02(14) . . ?
C34 C33 C40 119.83(14) . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.53(14) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 C39 120.60(15) . . ?
C36 C35 C34 118.24(14) . . ?
C36 C35 C39 121.14(15) . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.73(15) . . ?
C37 C36 H36 119.1 . . ?
C32 C37 C38 121.47(13) . . ?
C36 C37 C32 119.55(14) . . ?
C36 C37 C38 118.98(14) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
C37 C38 H38D 109.5 . . ?
C37 C38 H38E 109.5 . . ?
C37 C38 H38F 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38A C38 H38D 141.1 . . ?
H38A C38 H38E 56.3 . . ?
H38A C38 H38F 56.3 . . ?
H38B C38 H38C 109.5 . . ?
H38B C38 H38D 56.3 . . ?
H38B C38 H38E 141.1 . . ?
H38B C38 H38F 56.3 . . ?
H38C C38 H38D 56.3 . . ?
H38C C38 H38E 56.3 . . ?
H38C C38 H38F 141.1 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C40 H40A 109.5 . . ?
C33 C40 H40B 109.5 . . ?
C33 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 B1 C23 115.03(13) . . ?
N1 B1 C32 118.73(13) . . ?
C23 B1 C32 126.05(13) . . ?
N2 C41 C42 178.4(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

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 C1 C2 C3 164.40(12) . . . . ?
N1 C1 C2 C22 -13.1(2) . . . . ?
N1 C1 C21 C20 -179.47(13) . . . . ?
C1 N1 B1 C23 11.1(2) . . . . ?
C1 N1 B1 C32 -173.58(13) . . . . ?
C1 C2 C3 C4 -152.74(13) . . . . ?
C1 C2 C3 C19 21.78(18) . . . . ?
C1 C2 C22 C23 25.27(19) . . . . ?
C1 C2 C22 C31 -151.17(13) . . . . ?
C2 C1 C21 C20 0.9(2) . . . . ?
C2 C3 C4 C5 14.0(2) . . . . ?
C2 C3 C4 C12 -172.42(13) . . . . ?
C2 C3 C19 C18 169.35(12) . . . . ?
C2 C3 C19 C20 -12.91(19) . . . . ?
C2 C22 C23 C24 168.19(13) . . . . ?
C2 C22 C23 B1 -19.13(19) . . . . ?
C2 C22 C31 C26 -167.08(12) . . . . ?
C2 C22 C31 C30 17.9(2) . . . . ?
C3 C2 C22 C23 -152.02(13) . . . . ?
C3 C2 C22 C31 31.5(2) . . . . ?
C3 C4 C5 C6 -139.69(13) . . . . ?
C3 C4 C5 C10 40.20(19) . . . . ?
C3 C4 C12 C13 -1.7(2) . . . . ?
C3 C19 C20 C21 -2.4(2) . . . . ?
C4 C3 C19 C18 -15.83(18) . . . . ?
C4 C3 C19 C20 161.90(12) . . . . ?
C4 C5 C6 C7 176.56(13) . . . . ?
C4 C5 C10 C9 -176.09(13) . . . . ?
C4 C12 C13 C14 177.15(13) . . . . ?
C4 C12 C13 C18 -7.0(2) . . . . ?
C5 C4 C12 C13 172.22(12) . . . . ?
C5 C6 C7 C8 -0.4(2) . . . . ?
C6 C5 C10 C9 3.8(2) . . . . ?
C6 C7 C8 C9 3.6(2) . . . . ?
C6 C7 C8 C11 -173.35(15) . . . . ?
C7 C8 C9 C10 -3.1(2) . . . . ?
C8 C9 C10 C5 -0.6(2) . . . . ?
C10 C5 C6 C7 -3.3(2) . . . . ?
C11 C8 C9 C10 173.84(14) . . . . ?
C12 C4 C5 C6 46.62(19) . . . . ?
C12 C4 C5 C10 -133.49(14) . . . . ?
C12 C13 C14 C15 177.57(13) . . . . ?
C12 C13 C18 C17 -176.92(13) . . . . ?
C12 C13 C18 C19 4.13(19) . . . . ?
C13 C14 C15 C16 -0.9(2) . . . . ?
C13 C18 C19 C3 7.35(19) . . . . ?
C13 C18 C19 C20 -170.34(13) . . . . ?
C14 C13 C18 C17 -1.10(19) . . . . ?
C14 C13 C18 C19 179.95(13) . . . . ?
C14 C15 C16 C17 -0.7(2) . . . . ?
C15 C16 C17 C18 1.4(2) . . . . ?
C16 C17 C18 C13 -0.5(2) . . . . ?
C16 C17 C18 C19 178.41(13) . . . . ?
C17 C18 C19 C3 -171.54(13) . . . . ?
C17 C18 C19 C20 10.8(2) . . . . ?
C18 C13 C14 C15 1.8(2) . . . . ?
C18 C19 C20 C21 175.34(13) . . . . ?
C19 C3 C4 C5 -160.58(12) . . . . ?
C19 C3 C4 C12 13.04(18) . . . . ?
C19 C20 C21 C1 8.6(2) . . . . ?
C21 C1 C2 C3 -16.0(2) . . . . ?
C21 C1 C2 C22 166.51(13) . . . . ?
C22 C2 C3 C4 24.6(2) . . . . ?
C22 C2 C3 C19 -160.91(13) . . . . ?
C22 C23 C24 C25 2.8(2) . . . . ?
C22 C23 B1 N1 1.6(2) . . . . ?
C22 C23 B1 C32 -173.35(14) . . . . ?
C23 C22 C31 C26 16.47(19) . . . . ?
C23 C22 C31 C30 -158.54(13) . . . . ?
C23 C24 C25 C26 8.5(2) . . . . ?
C24 C23 B1 N1 174.04(13) . . . . ?
C24 C23 B1 C32 -0.9(2) . . . . ?
C24 C25 C26 C27 169.07(14) . . . . ?
C24 C25 C26 C31 -7.0(2) . . . . ?
C25 C26 C27 C28 -172.27(14) . . . . ?
C25 C26 C31 C22 -5.38(19) . . . . ?
C25 C26 C31 C30 169.87(13) . . . . ?
C26 C27 C28 C29 1.2(2) . . . . ?
C27 C26 C31 C22 178.47(13) . . . . ?
C27 C26 C31 C30 -6.28(19) . . . . ?
C27 C28 C29 C30 -3.6(2) . . . . ?
C28 C29 C30 C31 1.0(2) . . . . ?
C29 C30 C31 C22 178.98(13) . . . . ?
C29 C30 C31 C26 3.94(19) . . . . ?
C31 C22 C23 C24 -15.25(19) . . . . ?
C31 C22 C23 B1 157.44(13) . . . . ?
C31 C26 C27 C28 3.8(2) . . . . ?
C32 C33 C34 C35 0.1(2) . . . . ?
C33 C32 C37 C36 -0.5(2) . . . . ?
C33 C32 C37 C38 179.59(14) . . . . ?
C33 C32 B1 N1 106.12(16) . . . . ?
C33 C32 B1 C23 -79.12(19) . . . . ?
C33 C34 C35 C36 -1.0(2) . . . . ?
C33 C34 C35 C39 177.71(15) . . . . ?
C34 C35 C36 C37 1.1(2) . . . . ?
C35 C36 C37 C32 -0.4(2) . . . . ?
C35 C36 C37 C38 179.51(15) . . . . ?
C37 C32 C33 C34 0.7(2) . . . . ?
C37 C32 C33 C40 178.72(14) . . . . ?
C37 C32 B1 N1 -70.19(19) . . . . ?
C37 C32 B1 C23 104.56(18) . . . . ?
C39 C35 C36 C37 -177.55(15) . . . . ?
C40 C33 C34 C35 -177.98(15) . . . . ?
B1 N1 C1 C2 -5.3(2) . . . . ?
B1 N1 C1 C21 175.06(14) . . . . ?
B1 C23 C24 C25 -169.63(14) . . . . ?
B1 C32 C33 C34 -175.73(14) . . . . ?
B1 C32 C33 C40 2.3(2) . . . . ?
B1 C32 C37 C36 175.86(14) . . . . ?
B1 C32 C37 C38 -4.0(2) . . . . ?

####################################################################### 
# 
# 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_2302_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2506345'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
loop_
_audit_author_email
catherine.olguinellmeier@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-04-04
_diffrn_source_power             0.07
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si1A-C8A \\sim Si1B-C8A
 with sigma of 0.02
 Si1A-C42A \\sim Si1B-C42B
 with sigma of 0.02
 Si1A-C41A \\sim Si1B-C40B
 with sigma of 0.02
 Si1A-C40A \\sim Si1B-C41B
 with sigma of 0.02
 C8A-C42A \\sim C8A-C42B
 with sigma of 0.04
 C8A-C41A \\sim C8A-C40B
 with sigma of 0.04
 C8A-C40A \\sim C8A-C41B
 with sigma of 0.04
 C42A-C41A \\sim C42B-C40B
 with sigma of 0.04
 C42A-C40A \\sim C42B-C41B
 with sigma of 0.04
 C41A-C40A \\sim C40B-C41B
 with sigma of 0.04
 Si1A-C8A \\sim Si1A-C8B
 with sigma of 0.02
 Si1B-C8A \\sim Si1B-C8B
 with sigma of 0.02
 C5-C6A \\sim C5-C6B
 with sigma of 0.02
 C5-C10A \\sim C5-C10B
 with sigma of 0.02
 C6A-C7A \\sim C6B-C7B
 with sigma of 0.02
 C7A-C8A \\sim C7B-C8B
 with sigma of 0.02
 C8A-C9A \\sim C8B-C9B
 with sigma of 0.02
 C9A-C10A \\sim C9B-C10B
 with sigma of 0.02
 Si1A-C7A \\sim Si1A-C7B
 with sigma of 0.04
 Si1A-C9A \\sim Si1A-C9B
 with sigma of 0.04
 Si1B-C7A \\sim Si1B-C7B
 with sigma of 0.04
 Si1B-C9A \\sim Si1B-C9B
 with sigma of 0.04
 C5-C7A \\sim C5-C7B
 with sigma of 0.04
 C5-C9A \\sim C5-C9B
 with sigma of 0.04
 C6A-C8A \\sim C6B-C8B
 with sigma of 0.04
 C7A-C9A \\sim C7B-C9B
 with sigma of 0.04
 C8A-C10A \\sim C8B-C10B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C10A \\sim C10B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C6A \\sim C6B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C7A \\sim C7B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C9A \\sim C9B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4. Others
 Sof(Si1B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(C9B)=Sof(H9B)=
 Sof(C10B)=Sof(H10B)=Sof(C40B)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41B)=
 Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42B)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(Si1A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(C9A)=Sof(H9A)=
 Sof(C10A)=Sof(H10A)=Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41A)=
 Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C6A(H6A), C6B(H6B), C7A(H7A), C7B(H7B), C9A(H9A), C9B(H9B),
 C10A(H10A), C10B(H10B), C11(H11), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
  C33(H33), C35(H35)
5.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40A(H40A,H40B,
 H40C), C40B(H40D,H40E,H40F), C41A(H41A,H41B,H41C), C41B(H41D,H41E,H41F),
 C42A(H42A,H42B,H42C), C42B(H42D,H42E,H42F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C42 H38 B N Si'
_chemical_formula_moiety         'C42 H38 B N Si'
_chemical_formula_weight         595.63
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.2406(9)
_cell_length_b                   13.1465(19)
_cell_length_c                   31.983(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3464.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9301
_cell_measurement_theta_min      2.461
_cell_measurement_theta_max      27.084
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'Crystallized from acetonitril solution.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.895
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9428
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1245 before and 0.0427 after correction.
The Ratio of minimum to maximum transmission is 0.9428.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.993
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            109371
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_theta_min         2.005
_diffrn_reflns_theta_max         27.111
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7652
_reflns_number_gt                7125
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS 8.5.1.2 Release/2023-09-07 and APEX5 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+0.6175P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7652
_refine_ls_number_parameters     498
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0046(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_abs_structure_details 
;
 Flack x determined using 2978 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Si1A Si 0.33868(16) 0.13329(9) 0.56867(3) 0.0400(4) Uani 0.588(3) 1 d D . P A 1
Si1B Si 0.4559(2) 0.13332(11) 0.55987(4) 0.0347(5) Uani 0.412(3) 1 d D . P A 2
N1 N 0.7873(2) 0.62045(14) 0.67317(5) 0.0320(4) Uani 1 1 d . . . . .
H1 H 0.848836 0.675098 0.674166 0.038 Uiso 1 1 calc R U . . .
C1 C 0.7868(2) 0.55582(15) 0.70772(6) 0.0289(4) Uani 1 1 d . . . . .
C2 C 0.6800(2) 0.47350(15) 0.70911(5) 0.0273(4) Uani 1 1 d . . . . .
C3 C 0.7141(2) 0.39358(14) 0.73904(6) 0.0254(4) Uani 1 1 d . . . . .
C4 C 0.6651(2) 0.28771(14) 0.73311(5) 0.0251(4) Uani 1 1 d . . . . .
C5 C 0.6040(2) 0.24613(14) 0.69260(6) 0.0291(4) Uani 1 1 d D . . . .
C6A C 0.6616(14) 0.2687(13) 0.6530(3) 0.0299(18) Uani 0.588(3) 1 d D U P A 1
H6A H 0.754080 0.311446 0.650425 0.036 Uiso 0.588(3) 1 calc R U P A 1
C6B C 0.698(2) 0.2785(18) 0.6565(4) 0.029(2) Uani 0.412(3) 1 d D U P A 2
H6B H 0.787735 0.323293 0.659378 0.035 Uiso 0.412(3) 1 calc R U P A 2
C7A C 0.5891(8) 0.2312(6) 0.61695(19) 0.0327(13) Uani 0.588(3) 1 d D U P A 1
H7A H 0.634294 0.249073 0.590630 0.039 Uiso 0.588(3) 1 calc R U P A 1
C7B C 0.6513(9) 0.2414(8) 0.6177(3) 0.0292(17) Uani 0.412(3) 1 d D U P A 2
H7B H 0.708614 0.262974 0.593451 0.035 Uiso 0.412(3) 1 calc R U P A 2
C8A C 0.4521(6) 0.1682(5) 0.61782(16) 0.0328(12) Uani 0.588(3) 1 d D . P A 1
C8B C 0.5214(10) 0.1728(5) 0.6132(2) 0.0255(13) Uani 0.412(3) 1 d D . P A 2
C9A C 0.3948(8) 0.1396(7) 0.6571(2) 0.0314(14) Uani 0.588(3) 1 d D U P A 1
H9A H 0.307523 0.092650 0.659406 0.038 Uiso 0.588(3) 1 calc R U P A 1
C9B C 0.4469(12) 0.1411(9) 0.6499(3) 0.032(2) Uani 0.412(3) 1 d D U P A 2
H9B H 0.360279 0.093755 0.647390 0.038 Uiso 0.412(3) 1 calc R U P A 2
C10A C 0.467(2) 0.1805(15) 0.6936(4) 0.030(2) Uani 0.588(3) 1 d D U P A 1
H10A H 0.421294 0.163287 0.719932 0.036 Uiso 0.588(3) 1 calc R U P A 1
C10B C 0.488(3) 0.173(2) 0.6898(6) 0.032(3) Uani 0.412(3) 1 d D U P A 2
H10B H 0.438262 0.144460 0.713937 0.038 Uiso 0.412(3) 1 calc R U P A 2
C11 C 0.6919(2) 0.21924(14) 0.76443(6) 0.0254(4) Uani 1 1 d . . . . .
H11 H 0.659574 0.150594 0.760345 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7667(2) 0.24674(14) 0.80312(5) 0.0251(4) Uani 1 1 d . . . . .
C13 C 0.8314(2) 0.34501(14) 0.80798(5) 0.0260(4) Uani 1 1 d . . . . .
C14 C 0.8133(2) 0.41759(14) 0.77401(6) 0.0270(4) Uani 1 1 d . . . . .
C15 C 0.9003(3) 0.51039(15) 0.77421(6) 0.0306(4) Uani 1 1 d . . . . .
H15 H 0.963315 0.528050 0.798011 0.037 Uiso 1 1 calc R U . . .
C16 C 0.8954(3) 0.57478(15) 0.74090(6) 0.0312(4) Uani 1 1 d . . . . .
H16 H 0.965000 0.632354 0.740007 0.037 Uiso 1 1 calc R U . . .
C17 C 0.9085(3) 0.36884(15) 0.84637(6) 0.0310(4) Uani 1 1 d . . . . .
H17 H 0.954752 0.434362 0.850205 0.037 Uiso 1 1 calc R U . . .
C18 C 0.9174(3) 0.29852(16) 0.87817(6) 0.0330(4) Uani 1 1 d . . . . .
H18 H 0.966309 0.316638 0.904012 0.040 Uiso 1 1 calc R U . . .
C19 C 0.8547(3) 0.20039(16) 0.87266(6) 0.0317(4) Uani 1 1 d . . . . .
H19 H 0.862490 0.151946 0.894606 0.038 Uiso 1 1 calc R U . . .
C20 C 0.7822(2) 0.17424(15) 0.83570(6) 0.0290(4) Uani 1 1 d . . . . .
H20 H 0.742057 0.107147 0.831845 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5455(2) 0.47049(15) 0.67925(6) 0.0279(4) Uani 1 1 d . . . . .
C22 C 0.3940(2) 0.42086(14) 0.68845(6) 0.0287(4) Uani 1 1 d . . . . .
C23 C 0.2832(3) 0.40246(15) 0.65516(6) 0.0316(4) Uani 1 1 d . . . . .
C24 C 0.3181(3) 0.44109(15) 0.61462(6) 0.0332(4) Uani 1 1 d . . . . .
H24 H 0.250532 0.423489 0.591675 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4481(3) 0.50316(16) 0.60860(6) 0.0326(4) Uani 1 1 d . . . . .
H25 H 0.462192 0.535074 0.582198 0.039 Uiso 1 1 calc R U . . .
C26 C 0.5637(2) 0.52157(15) 0.64089(6) 0.0299(4) Uani 1 1 d . . . . .
C27 C 0.1366(3) 0.35026(16) 0.66367(7) 0.0367(5) Uani 1 1 d . . . . .
H27 H 0.064664 0.334669 0.641368 0.044 Uiso 1 1 calc R U . . .
C28 C 0.0971(3) 0.32194(17) 0.70356(7) 0.0384(5) Uani 1 1 d . . . . .
H28 H -0.000019 0.285038 0.708666 0.046 Uiso 1 1 calc R U . . .
C29 C 0.1999(2) 0.34736(16) 0.73694(7) 0.0345(4) Uani 1 1 d . . . . .
H29 H 0.169016 0.330884 0.764739 0.041 Uiso 1 1 calc R U . . .
C30 C 0.3446(2) 0.39578(15) 0.72974(6) 0.0302(4) Uani 1 1 d . . . . .
H30 H 0.412713 0.412778 0.752666 0.036 Uiso 1 1 calc R U . . .
C31 C 0.7265(2) 0.67097(17) 0.59679(6) 0.0341(4) Uani 1 1 d . . . . .
C32 C 0.6795(3) 0.77257(19) 0.59456(7) 0.0402(5) Uani 1 1 d . . . . .
C33 C 0.7175(3) 0.8296(2) 0.55898(8) 0.0511(7) Uani 1 1 d . . . . .
H33 H 0.684468 0.898770 0.557510 0.061 Uiso 1 1 calc R U . . .
C34 C 0.8029(3) 0.7872(2) 0.52563(7) 0.0523(7) Uani 1 1 d . . . . .
C35 C 0.8498(3) 0.6874(2) 0.52823(7) 0.0479(6) Uani 1 1 d . . . . .
H35 H 0.909667 0.658171 0.505865 0.058 Uiso 1 1 calc R U . . .
C36 C 0.8119(3) 0.6278(2) 0.56296(6) 0.0407(5) Uani 1 1 d . . . . .
C37 C 0.8653(4) 0.5182(2) 0.56461(8) 0.0519(6) Uani 1 1 d . . . . .
H37A H 0.771314 0.473768 0.560288 0.078 Uiso 1 1 calc R U . . .
H37B H 0.913684 0.503899 0.591985 0.078 Uiso 1 1 calc R U . . .
H37C H 0.945774 0.505649 0.542641 0.078 Uiso 1 1 calc R U . . .
C38 C 0.8470(4) 0.8514(3) 0.48760(9) 0.0751(11) Uani 1 1 d . . . . .
H38A H 0.788325 0.826151 0.463063 0.113 Uiso 1 1 calc R U . . .
H38B H 0.964088 0.846977 0.482545 0.113 Uiso 1 1 calc R U . . .
H38C H 0.816988 0.922471 0.492755 0.113 Uiso 1 1 calc R U . . .
C39 C 0.5914(3) 0.8235(2) 0.63041(8) 0.0510(7) Uani 1 1 d . . . . .
H39A H 0.593596 0.897441 0.626504 0.077 Uiso 1 1 calc R U . . .
H39B H 0.644883 0.806079 0.656815 0.077 Uiso 1 1 calc R U . . .
H39C H 0.478545 0.800015 0.631112 0.077 Uiso 1 1 calc R U . . .
C40A C 0.1259(6) 0.1823(4) 0.57244(17) 0.0611(14) Uani 0.588(3) 1 d D . P A 1
H40A H 0.075828 0.157389 0.598268 0.092 Uiso 0.588(3) 1 calc R U P A 1
H40B H 0.063127 0.158414 0.548341 0.092 Uiso 0.588(3) 1 calc R U P A 1
H40C H 0.127364 0.256870 0.572670 0.092 Uiso 0.588(3) 1 calc R U P A 1
C40B C 0.6437(8) 0.1069(5) 0.52844(18) 0.0500(15) Uani 0.412(3) 1 d D . P A 2
H40D H 0.699025 0.171150 0.522204 0.075 Uiso 0.412(3) 1 calc R U P A 2
H40E H 0.613640 0.073209 0.502230 0.075 Uiso 0.412(3) 1 calc R U P A 2
H40F H 0.716378 0.062680 0.544470 0.075 Uiso 0.412(3) 1 calc R U P A 2
C41A C 0.4446(9) 0.1890(6) 0.52278(14) 0.081(2) Uani 0.588(3) 1 d D . P A 1
H41A H 0.457036 0.262516 0.526830 0.122 Uiso 0.588(3) 1 calc R U P A 1
H41B H 0.380732 0.176349 0.497459 0.122 Uiso 0.588(3) 1 calc R U P A 1
H41C H 0.551853 0.157653 0.519834 0.122 Uiso 0.588(3) 1 calc R U P A 1
C41B C 0.3504(12) 0.2400(5) 0.5332(2) 0.058(2) Uani 0.412(3) 1 d D . P A 2
H41D H 0.250652 0.256570 0.548455 0.087 Uiso 0.412(3) 1 calc R U P A 2
H41E H 0.323385 0.219985 0.504565 0.087 Uiso 0.412(3) 1 calc R U P A 2
H41F H 0.421631 0.299671 0.532673 0.087 Uiso 0.412(3) 1 calc R U P A 2
C42A C 0.3245(12) -0.0067(6) 0.5624(4) 0.0380(16) Uani 0.588(3) 1 d D . P A 1
H42A H 0.433535 -0.035095 0.558784 0.057 Uiso 0.588(3) 1 calc R U P A 1
H42B H 0.258321 -0.022589 0.537827 0.057 Uiso 0.588(3) 1 calc R U P A 1
H42C H 0.274175 -0.036303 0.587377 0.057 Uiso 0.588(3) 1 calc R U P A 1
C42B C 0.320(2) 0.0253(9) 0.5634(7) 0.052(4) Uani 0.412(3) 1 d D . P A 2
H42D H 0.377922 -0.032296 0.576017 0.078 Uiso 0.412(3) 1 calc R U P A 2
H42E H 0.283467 0.006412 0.535296 0.078 Uiso 0.412(3) 1 calc R U P A 2
H42F H 0.226580 0.043132 0.580694 0.078 Uiso 0.412(3) 1 calc R U P A 2
B1 B 0.6954(3) 0.60353(18) 0.63688(7) 0.0319(5) Uani 1 1 d . . . . .


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
Si1A C8A 1.885(5) . ?
Si1A C40A 1.872(5) . ?
Si1A C41A 1.858(5) . ?
Si1A C42A 1.855(8) . ?
Si1B C8B 1.864(7) . ?
Si1B C40B 1.878(6) . ?
Si1B C41B 1.856(6) . ?
Si1B C42B 1.810(13) . ?
N1 H1 0.8800 . ?
N1 C1 1.394(2) . ?
N1 B1 1.403(3) . ?
C1 C2 1.396(3) . ?
C1 C16 1.410(3) . ?
C2 C3 1.449(2) . ?
C2 C21 1.463(3) . ?
C3 C4 1.462(3) . ?
C3 C14 1.421(3) . ?
C4 C5 1.494(3) . ?
C4 C11 1.365(3) . ?
C5 C6A 1.384(10) . ?
C5 C6B 1.454(13) . ?
C5 C10A 1.423(10) . ?
C5 C10B 1.361(16) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.390(9) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.389(13) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.401(6) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.407(9) . ?
C8A C9A 1.394(7) . ?
C8B C9B 1.388(10) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.414(10) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.384(15) . ?
C10A H10A 0.9500 . ?
C10B H10B 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.429(3) . ?
C12 C13 1.406(3) . ?
C12 C20 1.418(2) . ?
C13 C14 1.454(2) . ?
C13 C17 1.418(3) . ?
C14 C15 1.415(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.361(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.376(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.401(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.439(3) . ?
C21 C26 1.406(3) . ?
C22 C23 1.423(3) . ?
C22 C30 1.421(3) . ?
C23 C24 1.422(3) . ?
C23 C27 1.416(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.360(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.426(3) . ?
C26 B1 1.535(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.368(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.403(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(3) . ?
C31 C36 1.410(3) . ?
C31 B1 1.580(3) . ?
C32 C33 1.398(3) . ?
C32 C39 1.514(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(4) . ?
C34 C35 1.370(4) . ?
C34 C38 1.524(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(3) . ?
C36 C37 1.507(4) . ?
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 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 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
C40A Si1A C8A 109.1(2) . . ?
C41A Si1A C8A 109.3(2) . . ?
C41A Si1A C40A 110.8(3) . . ?
C42A Si1A C8A 111.3(4) . . ?
C42A Si1A C40A 106.8(4) . . ?
C42A Si1A C41A 109.6(4) . . ?
C8B Si1B C40B 107.6(3) . . ?
C41B Si1B C8B 110.2(3) . . ?
C41B Si1B C40B 106.2(4) . . ?
C42B Si1B C8B 109.9(7) . . ?
C42B Si1B C40B 113.3(6) . . ?
C42B Si1B C41B 109.4(7) . . ?
C1 N1 H1 118.1 . . ?
C1 N1 B1 123.88(18) . . ?
B1 N1 H1 118.1 . . ?
N1 C1 C2 119.96(17) . . ?
N1 C1 C16 119.15(18) . . ?
C2 C1 C16 120.90(17) . . ?
C1 C2 C3 117.42(17) . . ?
C1 C2 C21 118.56(16) . . ?
C3 C2 C21 123.96(18) . . ?
C2 C3 C4 123.43(16) . . ?
C14 C3 C2 118.08(17) . . ?
C14 C3 C4 118.22(16) . . ?
C3 C4 C5 123.66(16) . . ?
C11 C4 C3 119.21(16) . . ?
C11 C4 C5 116.73(17) . . ?
C6A C5 C4 126.8(4) . . ?
C6A C5 C10A 115.0(6) . . ?
C6B C5 C4 113.7(6) . . ?
C10A C5 C4 118.1(5) . . ?
C10B C5 C4 123.6(8) . . ?
C10B C5 C6B 121.9(10) . . ?
C5 C6A H6A 118.8 . . ?
C5 C6A C7A 122.4(7) . . ?
C7A C6A H6A 118.8 . . ?
C5 C6B H6B 121.3 . . ?
C7B C6B C5 117.4(10) . . ?
C7B C6B H6B 121.3 . . ?
C6A C7A H7A 118.7 . . ?
C6A C7A C8A 122.7(6) . . ?
C8A C7A H7A 118.7 . . ?
C6B C7B H7B 119.2 . . ?
C6B C7B C8B 121.7(9) . . ?
C8B C7B H7B 119.2 . . ?
C7A C8A Si1A 121.8(4) . . ?
C9A C8A Si1A 121.2(5) . . ?
C9A C8A C7A 116.8(5) . . ?
C7B C8B Si1B 119.4(6) . . ?
C9B C8B Si1B 124.1(7) . . ?
C9B C8B C7B 116.4(7) . . ?
C8A C9A H9A 120.1 . . ?
C8A C9A C10A 119.9(8) . . ?
C10A C9A H9A 120.1 . . ?
C8B C9B H9B 117.3 . . ?
C10B C9B C8B 125.4(11) . . ?
C10B C9B H9B 117.3 . . ?
C5 C10A H10A 118.4 . . ?
C9A C10A C5 123.1(10) . . ?
C9A C10A H10A 118.4 . . ?
C5 C10B C9B 116.5(14) . . ?
C5 C10B H10B 121.8 . . ?
C9B C10B H10B 121.8 . . ?
C4 C11 H11 118.7 . . ?
C4 C11 C12 122.59(18) . . ?
C12 C11 H11 118.7 . . ?
C13 C12 C11 119.46(16) . . ?
C13 C12 C20 120.13(17) . . ?
C20 C12 C11 120.35(17) . . ?
C12 C13 C14 118.78(16) . . ?
C12 C13 C17 117.96(16) . . ?
C17 C13 C14 123.24(17) . . ?
C3 C14 C13 120.10(17) . . ?
C15 C14 C3 119.13(16) . . ?
C15 C14 C13 120.69(17) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.15(18) . . ?
C16 C15 H15 119.4 . . ?
C1 C16 H16 120.1 . . ?
C15 C16 C1 119.86(19) . . ?
C15 C16 H16 120.1 . . ?
C13 C17 H17 119.5 . . ?
C18 C17 C13 121.03(19) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.39(18) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.08(18) . . ?
C20 C19 H19 120.0 . . ?
C12 C20 H20 119.8 . . ?
C19 C20 C12 120.35(19) . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C2 122.40(16) . . ?
C26 C21 C2 118.40(18) . . ?
C26 C21 C22 119.16(17) . . ?
C23 C22 C21 118.72(17) . . ?
C30 C22 C21 122.94(18) . . ?
C30 C22 C23 118.18(18) . . ?
C24 C23 C22 119.44(19) . . ?
C27 C23 C22 119.06(19) . . ?
C27 C23 C24 121.42(18) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.19(18) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.68(18) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 118.66(19) . . ?
C21 C26 B1 118.91(18) . . ?
C25 C26 B1 122.08(17) . . ?
C23 C27 H27 119.5 . . ?
C28 C27 C23 121.0(2) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.54(19) . . ?
C30 C29 H29 119.7 . . ?
C22 C30 H30 119.6 . . ?
C29 C30 C22 120.85(19) . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C36 119.06(19) . . ?
C32 C31 B1 122.34(19) . . ?
C36 C31 B1 118.5(2) . . ?
C31 C32 C33 119.6(2) . . ?
C31 C32 C39 121.26(18) . . ?
C33 C32 C39 119.1(2) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(2) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C38 120.6(3) . . ?
C35 C34 C33 118.6(2) . . ?
C35 C34 C38 120.8(3) . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.5(2) . . ?
C36 C35 H35 119.2 . . ?
C31 C36 C37 120.3(2) . . ?
C35 C36 C31 119.8(2) . . ?
C35 C36 C37 120.0(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1A C40A H40A 109.5 . . ?
Si1A C40A H40B 109.5 . . ?
Si1A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
Si1B C40B H40D 109.5 . . ?
Si1B C40B H40E 109.5 . . ?
Si1B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
Si1A C41A H41A 109.5 . . ?
Si1A C41A H41B 109.5 . . ?
Si1A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
Si1B C41B H41D 109.5 . . ?
Si1B C41B H41E 109.5 . . ?
Si1B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
Si1A C42A H42A 109.5 . . ?
Si1A C42A H42B 109.5 . . ?
Si1A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
Si1B C42B H42D 109.5 . . ?
Si1B C42B H42E 109.5 . . ?
Si1B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
N1 B1 C26 115.07(17) . . ?
N1 B1 C31 119.66(19) . . ?
C26 B1 C31 125.19(19) . . ?

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
Si1A C8A C9A C10A -169.7(12) . . . . ?
Si1B C8B C9B C10B -177.0(19) . . . . ?
N1 C1 C2 C3 162.95(17) . . . . ?
N1 C1 C2 C21 -14.3(3) . . . . ?
N1 C1 C16 C15 -177.76(18) . . . . ?
C1 N1 B1 C26 13.2(3) . . . . ?
C1 N1 B1 C31 -169.84(18) . . . . ?
C1 C2 C3 C4 -152.11(18) . . . . ?
C1 C2 C3 C14 21.8(3) . . . . ?
C1 C2 C21 C22 -151.08(18) . . . . ?
C1 C2 C21 C26 26.4(3) . . . . ?
C2 C1 C16 C15 2.1(3) . . . . ?
C2 C3 C4 C5 12.3(3) . . . . ?
C2 C3 C4 C11 -175.13(17) . . . . ?
C2 C3 C14 C13 170.86(16) . . . . ?
C2 C3 C14 C15 -12.4(3) . . . . ?
C2 C21 C22 C23 -166.85(18) . . . . ?
C2 C21 C22 C30 17.8(3) . . . . ?
C2 C21 C26 C25 168.05(17) . . . . ?
C2 C21 C26 B1 -18.6(3) . . . . ?
C3 C2 C21 C22 31.9(3) . . . . ?
C3 C2 C21 C26 -150.67(18) . . . . ?
C3 C4 C5 C6A 39.7(10) . . . . ?
C3 C4 C5 C6B 44.3(11) . . . . ?
C3 C4 C5 C10A -136.6(11) . . . . ?
C3 C4 C5 C10B -145.5(18) . . . . ?
C3 C4 C11 C12 -0.1(3) . . . . ?
C3 C14 C15 C16 -2.5(3) . . . . ?
C4 C3 C14 C13 -14.9(3) . . . . ?
C4 C3 C14 C15 161.83(17) . . . . ?
C4 C5 C6A C7A -175.5(9) . . . . ?
C4 C5 C6B C7B 178.6(13) . . . . ?
C4 C5 C10A C9A 177.7(14) . . . . ?
C4 C5 C10B C9B -178.9(15) . . . . ?
C4 C11 C12 C13 -7.0(3) . . . . ?
C4 C11 C12 C20 175.87(17) . . . . ?
C5 C4 C11 C12 173.01(16) . . . . ?
C5 C6A C7A C8A 0(2) . . . . ?
C5 C6B C7B C8B -2(2) . . . . ?
C6A C5 C10A C9A 1(2) . . . . ?
C6A C7A C8A Si1A 171.3(10) . . . . ?
C6A C7A C8A C9A -3.3(13) . . . . ?
C6B C5 C10B C9B -9(4) . . . . ?
C6B C7B C8B Si1B 175.7(13) . . . . ?
C6B C7B C8B C9B -2.5(17) . . . . ?
C7A C8A C9A C10A 4.9(15) . . . . ?
C7B C8B C9B C10B 1(2) . . . . ?
C8A C9A C10A C5 -4(3) . . . . ?
C8B C9B C10B C5 5(4) . . . . ?
C10A C5 C6A C7A 1(2) . . . . ?
C10B C5 C6B C7B 8(3) . . . . ?
C11 C4 C5 C6A -133.0(10) . . . . ?
C11 C4 C5 C6B -128.5(11) . . . . ?
C11 C4 C5 C10A 50.7(11) . . . . ?
C11 C4 C5 C10B 41.7(18) . . . . ?
C11 C12 C13 C14 2.9(2) . . . . ?
C11 C12 C13 C17 -178.36(17) . . . . ?
C11 C12 C20 C19 179.61(18) . . . . ?
C12 C13 C14 C3 8.1(3) . . . . ?
C12 C13 C14 C15 -168.60(17) . . . . ?
C12 C13 C17 C18 -1.1(3) . . . . ?
C13 C12 C20 C19 2.5(3) . . . . ?
C13 C14 C15 C16 174.14(19) . . . . ?
C13 C17 C18 C19 2.1(3) . . . . ?
C14 C3 C4 C5 -161.63(17) . . . . ?
C14 C3 C4 C11 10.9(3) . . . . ?
C14 C13 C17 C18 177.62(19) . . . . ?
C14 C15 C16 C1 8.0(3) . . . . ?
C16 C1 C2 C3 -16.9(3) . . . . ?
C16 C1 C2 C21 165.85(18) . . . . ?
C17 C13 C14 C3 -170.63(18) . . . . ?
C17 C13 C14 C15 12.7(3) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C18 C19 C20 C12 -1.4(3) . . . . ?
C20 C12 C13 C14 -179.94(17) . . . . ?
C20 C12 C13 C17 -1.2(3) . . . . ?
C21 C2 C3 C4 24.9(3) . . . . ?
C21 C2 C3 C14 -161.11(17) . . . . ?
C21 C22 C23 C24 -5.4(3) . . . . ?
C21 C22 C23 C27 177.64(18) . . . . ?
C21 C22 C30 C29 -179.20(18) . . . . ?
C21 C26 B1 N1 -0.4(3) . . . . ?
C21 C26 B1 C31 -177.20(19) . . . . ?
C22 C21 C26 C25 -14.4(3) . . . . ?
C22 C21 C26 B1 158.95(18) . . . . ?
C22 C23 C24 C25 -6.2(3) . . . . ?
C22 C23 C27 C28 3.2(3) . . . . ?
C23 C22 C30 C29 5.4(3) . . . . ?
C23 C24 C25 C26 7.7(3) . . . . ?
C23 C27 C28 C29 2.0(3) . . . . ?
C24 C23 C27 C28 -173.7(2) . . . . ?
C24 C25 C26 C21 2.7(3) . . . . ?
C24 C25 C26 B1 -170.42(19) . . . . ?
C25 C26 B1 N1 172.77(18) . . . . ?
C25 C26 B1 C31 -4.1(3) . . . . ?
C26 C21 C22 C23 15.7(3) . . . . ?
C26 C21 C22 C30 -159.65(19) . . . . ?
C27 C23 C24 C25 170.62(19) . . . . ?
C27 C28 C29 C30 -3.5(3) . . . . ?
C28 C29 C30 C22 -0.3(3) . . . . ?
C30 C22 C23 C24 170.18(18) . . . . ?
C30 C22 C23 C27 -6.8(3) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C32 C31 C36 C35 0.9(3) . . . . ?
C32 C31 C36 C37 179.6(2) . . . . ?
C32 C31 B1 N1 -72.2(3) . . . . ?
C32 C31 B1 C26 104.5(3) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C32 C33 C34 C38 -178.4(3) . . . . ?
C33 C34 C35 C36 1.1(4) . . . . ?
C34 C35 C36 C31 -1.5(4) . . . . ?
C34 C35 C36 C37 179.9(3) . . . . ?
C36 C31 C32 C33 0.1(3) . . . . ?
C36 C31 C32 C39 -178.5(2) . . . . ?
C36 C31 B1 N1 104.6(2) . . . . ?
C36 C31 B1 C26 -78.7(3) . . . . ?
C38 C34 C35 C36 179.4(3) . . . . ?
C39 C32 C33 C34 178.0(3) . . . . ?
C40A Si1A C8A C7A -118.3(5) . . . . ?
C40A Si1A C8A C9A 56.1(6) . . . . ?
C40B Si1B C8B C7B 43.4(7) . . . . ?
C40B Si1B C8B C9B -138.6(7) . . . . ?
C41A Si1A C8A C7A 3.0(6) . . . . ?
C41A Si1A C8A C9A 177.3(6) . . . . ?
C41B Si1B C8B C7B -72.1(7) . . . . ?
C41B Si1B C8B C9B 106.0(8) . . . . ?
C42A Si1A C8A C7A 124.1(6) . . . . ?
C42A Si1A C8A C9A -61.5(7) . . . . ?
C42B Si1B C8B C7B 167.2(8) . . . . ?
C42B Si1B C8B C9B -14.7(10) . . . . ?
B1 N1 C1 C2 -5.9(3) . . . . ?
B1 N1 C1 C16 173.94(19) . . . . ?
B1 C31 C32 C33 176.9(2) . . . . ?
B1 C31 C32 C39 -1.6(3) . . . . ?
B1 C31 C36 C35 -176.0(2) . . . . ?
B1 C31 C36 C37 2.6(3) . . . . ?

####################################################################### 
# 
# 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_2232_pbcm
_database_code_depnum_ccdc_archive 'CCDC 2506350'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
loop_
_audit_author_email
catherine.olguinellmeier@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V134 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-02-13
_diffrn_source_power             0.05
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.56(6)
 0.44(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N1'-H1' = N1-H1
 0.88 with sigma of 0.02
4.a Ternary CH refined with riding coordinates:
 C41(H41), C41'(H41')
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
  C30(H30), C33(H33), C35(H35), C2'(H2'), C3'(H3'), C7'(H7'), C8'(H8'),
 C9'(H9'), C10'(H10'), C14'(H14'), C15'(H15'), C17'(H17'), C18'(H18'),
 C19'(H19'), C24'(H24'), C25'(H25'), C27'(H27'), C28'(H28'), C29'(H29'),
 C30'(H30'), C33'(H33'), C35'(H35')
4.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C37'(H37D,H37E,H37F), C38'(H38D,H38E,H38F), C39'(H39D,H39E,H39F),
 C40'(H40D,H40E,H40F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C41 H33 B Cl3 N O'
_chemical_formula_moiety         'C H Cl3, C40 H32 B N O'
_chemical_formula_weight         672.84
_chemical_melting_point          ?
_chemical_absolute_configuration .
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   13.0664(5)
_cell_length_b                   27.9409(12)
_cell_length_c                   18.5017(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6754.7(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.201
_cell_measurement_theta_max      25.668
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          1.292
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7924
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0987 before and 0.0682 after correction.
The Ratio of minimum to maximum transmission is 0.7924.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.693
_shelx_estimated_absorpt_T_max   0.985
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            231402
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_theta_min         2.043
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15511
_reflns_number_gt                12188
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
'Bruker BIS V6.2.15/2021-03-16 and APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+1.5873P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         15511
_refine_ls_number_parameters     863
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_Flack   0.44(6)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.56(6)
2 0.44(6)

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Cl1 Cl 0.74181(11) 0.77654(6) 0.25231(10) 0.0789(6) Uani 1 1 d . . . . .
Cl2 Cl 0.95596(11) 0.75651(5) 0.27810(8) 0.0540(3) Uani 1 1 d . . . . .
Cl3 Cl 0.88702(9) 0.78535(4) 0.13644(7) 0.0444(3) Uani 1 1 d . . . . .
C41 C 0.8548(3) 0.75369(16) 0.2156(3) 0.0414(12) Uani 1 1 d . . . . .
H41 H 0.843196 0.719385 0.202564 0.050 Uiso 1 1 calc R U . . .
Cl1' Cl 0.09500(8) 0.73684(4) 0.72766(8) 0.0452(3) Uani 1 1 d . . . . .
Cl2' Cl 0.29224(9) 0.73864(4) 0.65584(6) 0.0432(3) Uani 1 1 d . . . . .
Cl3' Cl 0.28198(9) 0.73272(5) 0.81106(6) 0.0441(3) Uani 1 1 d . . . . .
C41' C 0.2233(3) 0.75571(14) 0.7327(3) 0.0310(9) Uani 1 1 d . . . . .
H41' H 0.224098 0.791439 0.735726 0.037 Uiso 1 1 calc R U . . .
O1 O -0.03810(17) 0.96244(9) 0.25776(14) 0.0202(5) Uani 1 1 d . . . . .
N1 N 0.7559(2) 0.92388(10) 0.28781(17) 0.0170(6) Uani 1 1 d D . . . .
H1 H 0.812(2) 0.9362(13) 0.269(2) 0.020 Uiso 1 1 d D U . . .
C1 C 0.6921(2) 0.90266(12) 0.2367(2) 0.0153(7) Uani 1 1 d . . . . .
C2 C 0.7214(3) 0.90230(13) 0.1643(2) 0.0180(7) Uani 1 1 d . . . . .
H2 H 0.778767 0.920679 0.149393 0.022 Uiso 1 1 calc R U . . .
C3 C 0.6686(3) 0.87583(13) 0.11424(19) 0.0183(7) Uani 1 1 d . . . . .
H3 H 0.689919 0.875892 0.065155 0.022 Uiso 1 1 calc R U . . .
C4 C 0.5833(2) 0.84869(12) 0.13503(19) 0.0167(7) Uani 1 1 d . . . . .
C5 C 0.5375(3) 0.81441(13) 0.08303(19) 0.0171(7) Uani 1 1 d . . . . .
C6 C 0.4315(3) 0.81118(12) 0.07022(19) 0.0166(7) Uani 1 1 d . . . . .
C7 C 0.3940(3) 0.77708(13) 0.0210(2) 0.0203(8) Uani 1 1 d . . . . .
H7 H 0.322390 0.774753 0.012840 0.024 Uiso 1 1 calc R U . . .
C8 C 0.4597(3) 0.74691(14) -0.0159(2) 0.0244(8) Uani 1 1 d . . . . .
H8 H 0.433437 0.723990 -0.048935 0.029 Uiso 1 1 calc R U . . .
C9 C 0.5640(3) 0.75038(14) -0.0041(2) 0.0249(8) Uani 1 1 d . . . . .
H9 H 0.609772 0.730052 -0.029574 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6017(3) 0.78350(13) 0.0449(2) 0.0214(8) Uani 1 1 d . . . . .
H10 H 0.673415 0.785230 0.052716 0.026 Uiso 1 1 calc R U . . .
C11 C 0.3587(3) 0.84242(13) 0.1049(2) 0.0175(7) Uani 1 1 d . . . . .
C12 C 0.2921(3) 0.86699(13) 0.1301(2) 0.0190(7) Uani 1 1 d . . . . .
C13 C 0.2090(3) 0.89340(13) 0.16139(19) 0.0180(7) Uani 1 1 d . . . . .
C14 C 0.2213(3) 0.93961(13) 0.1884(2) 0.0190(8) Uani 1 1 d . . . . .
H14 H 0.285865 0.954915 0.183766 0.023 Uiso 1 1 calc R U . . .
C15 C 0.1417(2) 0.96382(13) 0.2218(2) 0.0197(7) Uani 1 1 d . . . . .
H15 H 0.151825 0.995097 0.240646 0.024 Uiso 1 1 calc R U . . .
C16 C 0.0466(2) 0.94157(12) 0.2274(2) 0.0169(7) Uani 1 1 d . . . . .
C17 C 0.0320(3) 0.89562(13) 0.2005(2) 0.0183(7) Uani 1 1 d . . . . .
H17 H -0.033094 0.880715 0.204632 0.022 Uiso 1 1 calc R U . . .
C18 C 0.1118(3) 0.87161(13) 0.1678(2) 0.0175(7) Uani 1 1 d . . . . .
H18 H 0.101386 0.840219 0.149476 0.021 Uiso 1 1 calc R U . . .
C19 C 0.5494(2) 0.85197(12) 0.20611(19) 0.0162(7) Uani 1 1 d . . . . .
H19 H 0.490057 0.834510 0.219785 0.019 Uiso 1 1 calc R U . . .
C20 C 0.5993(2) 0.88019(12) 0.25897(19) 0.0149(7) Uani 1 1 d . . . . .
C21 C 0.5665(3) 0.88345(12) 0.33430(19) 0.0146(7) Uani 1 1 d . . . . .
C22 C 0.4623(3) 0.87465(12) 0.35830(19) 0.0162(7) Uani 1 1 d . . . . .
C23 C 0.4419(3) 0.87192(12) 0.4340(2) 0.0171(7) Uani 1 1 d . . . . .
C24 C 0.5214(3) 0.88020(14) 0.4850(2) 0.0204(8) Uani 1 1 d . . . . .
H24 H 0.509049 0.875883 0.535128 0.024 Uiso 1 1 calc R U . . .
C25 C 0.6155(3) 0.89435(13) 0.4615(2) 0.0202(8) Uani 1 1 d . . . . .
H25 H 0.666192 0.902562 0.496174 0.024 Uiso 1 1 calc R U . . .
C26 C 0.6402(3) 0.89720(12) 0.3866(2) 0.0166(7) Uani 1 1 d . . . . .
C27 C 0.3412(3) 0.86267(13) 0.4589(2) 0.0198(8) Uani 1 1 d . . . . .
H27 H 0.329117 0.858933 0.509178 0.024 Uiso 1 1 calc R U . . .
C28 C 0.2611(3) 0.85902(13) 0.4115(2) 0.0201(8) Uani 1 1 d . . . . .
H28 H 0.194187 0.852079 0.428665 0.024 Uiso 1 1 calc R U . . .
C29 C 0.2786(3) 0.86561(13) 0.3374(2) 0.0191(8) Uani 1 1 d . . . . .
H29 H 0.222654 0.864905 0.304681 0.023 Uiso 1 1 calc R U . . .
C30 C 0.3764(3) 0.87312(12) 0.3117(2) 0.0176(7) Uani 1 1 d . . . . .
H30 H 0.386350 0.877375 0.261229 0.021 Uiso 1 1 calc R U . . .
C31 C 0.8264(2) 0.93836(13) 0.41740(19) 0.0166(7) Uani 1 1 d . . . . .
C32 C 0.8122(3) 0.98226(13) 0.4532(2) 0.0183(7) Uani 1 1 d . . . . .
C33 C 0.8823(3) 0.99754(13) 0.5051(2) 0.0205(8) Uani 1 1 d . . . . .
H33 H 0.871270 1.027020 0.529414 0.025 Uiso 1 1 calc R U . . .
C34 C 0.9687(3) 0.97013(14) 0.5218(2) 0.0202(8) Uani 1 1 d . . . . .
C35 C 0.9840(3) 0.92773(14) 0.48407(19) 0.0190(7) Uani 1 1 d . . . . .
H35 H 1.043580 0.909336 0.493803 0.023 Uiso 1 1 calc R U . . .
C36 C 0.9150(3) 0.91138(13) 0.4325(2) 0.0168(7) Uani 1 1 d . . . . .
C37 C 0.9346(3) 0.86481(13) 0.3935(2) 0.0232(8) Uani 1 1 d . . . . .
H37A H 0.959973 0.871518 0.344653 0.035 Uiso 1 1 calc R U . . .
H37B H 0.870748 0.846518 0.390322 0.035 Uiso 1 1 calc R U . . .
H37C H 0.985764 0.846166 0.420046 0.035 Uiso 1 1 calc R U . . .
C38 C 1.0406(3) 0.98529(16) 0.5808(2) 0.0294(9) Uani 1 1 d . . . . .
H38A H 1.039444 1.020234 0.585365 0.044 Uiso 1 1 calc R U . . .
H38B H 1.110173 0.974748 0.568999 0.044 Uiso 1 1 calc R U . . .
H38C H 1.019240 0.970792 0.626634 0.044 Uiso 1 1 calc R U . . .
C39 C 0.7215(3) 1.01374(14) 0.4346(2) 0.0249(8) Uani 1 1 d . . . . .
H39A H 0.720064 1.041417 0.467108 0.037 Uiso 1 1 calc R U . . .
H39B H 0.658080 0.995363 0.440121 0.037 Uiso 1 1 calc R U . . .
H39C H 0.727623 1.024801 0.384504 0.037 Uiso 1 1 calc R U . . .
C40 C -0.0240(3) 1.00680(13) 0.2955(2) 0.0232(8) Uani 1 1 d . . . . .
H40A H -0.001106 1.031431 0.261401 0.035 Uiso 1 1 calc R U . . .
H40B H 0.027594 1.002622 0.333359 0.035 Uiso 1 1 calc R U . . .
H40C H -0.088971 1.016662 0.317380 0.035 Uiso 1 1 calc R U . . .
B1 B 0.7429(3) 0.91895(14) 0.3630(2) 0.0168(8) Uani 1 1 d . . . . .
O1' O 1.04203(17) 0.53720(9) 0.69472(14) 0.0202(5) Uani 1 1 d . . . . .
N1' N 0.2457(2) 0.57544(10) 0.72490(17) 0.0175(6) Uani 1 1 d D . . . .
H1' H 0.190(2) 0.5646(13) 0.705(2) 0.021 Uiso 1 1 d D U . . .
C1' C 0.3096(3) 0.59688(12) 0.67452(19) 0.0160(7) Uani 1 1 d . . . . .
C2' C 0.2807(3) 0.59757(13) 0.6016(2) 0.0191(7) Uani 1 1 d . . . . .
H2' H 0.222561 0.579776 0.586497 0.023 Uiso 1 1 calc R U . . .
C3' C 0.3350(3) 0.62354(14) 0.5516(2) 0.0188(7) Uani 1 1 d . . . . .
H3' H 0.314688 0.623105 0.502304 0.023 Uiso 1 1 calc R U . . .
C4' C 0.4202(3) 0.65071(13) 0.5728(2) 0.0173(7) Uani 1 1 d . . . . .
C5' C 0.4661(3) 0.68513(13) 0.52161(19) 0.0169(7) Uani 1 1 d . . . . .
C6' C 0.5727(3) 0.69064(12) 0.51128(19) 0.0166(7) Uani 1 1 d . . . . .
C7' C 0.6094(3) 0.72572(13) 0.4633(2) 0.0215(8) Uani 1 1 d . . . . .
H7' H 0.681132 0.729374 0.457077 0.026 Uiso 1 1 calc R U . . .
C8' C 0.5439(3) 0.75484(14) 0.4253(2) 0.0237(8) Uani 1 1 d . . . . .
H8' H 0.569993 0.778484 0.393324 0.028 Uiso 1 1 calc R U . . .
C9' C 0.4389(3) 0.74916(14) 0.4344(2) 0.0231(8) Uani 1 1 d . . . . .
H9' H 0.392786 0.768822 0.407998 0.028 Uiso 1 1 calc R U . . .
C10' C 0.4012(3) 0.71509(13) 0.4816(2) 0.0202(8) Uani 1 1 d . . . . .
H10' H 0.329231 0.711859 0.487032 0.024 Uiso 1 1 calc R U . . .
C11' C 0.6465(3) 0.66042(13) 0.5466(2) 0.0199(8) Uani 1 1 d . . . . .
C12' C 0.7144(3) 0.63694(14) 0.5720(2) 0.0217(8) Uani 1 1 d . . . . .
C13' C 0.7970(3) 0.60998(13) 0.6019(2) 0.0185(7) Uani 1 1 d . . . . .
C14' C 0.7831(3) 0.56320(14) 0.6269(2) 0.0211(8) Uani 1 1 d . . . . .
H14' H 0.717902 0.548494 0.621922 0.025 Uiso 1 1 calc R U . . .
C15' C 0.8623(3) 0.53785(13) 0.6586(2) 0.0198(7) Uani 1 1 d . . . . .
H15' H 0.851412 0.506170 0.675637 0.024 Uiso 1 1 calc R U . . .
C16' C 0.9583(3) 0.55939(13) 0.66543(19) 0.0176(7) Uani 1 1 d . . . . .
C17' C 0.9741(3) 0.60576(13) 0.6407(2) 0.0193(7) Uani 1 1 d . . . . .
H17' H 1.039711 0.620139 0.645242 0.023 Uiso 1 1 calc R U . . .
C18' C 0.8947(3) 0.63094(13) 0.6096(2) 0.0195(7) Uani 1 1 d . . . . .
H18' H 0.905935 0.662723 0.593104 0.023 Uiso 1 1 calc R U . . .
C19' C 0.4523(2) 0.64740(12) 0.64409(19) 0.0153(7) Uani 1 1 d . . . . .
H19' H 0.511214 0.664977 0.658337 0.018 Uiso 1 1 calc R U . . .
C20' C 0.4020(2) 0.61925(12) 0.69657(19) 0.0150(7) Uani 1 1 d . . . . .
C21' C 0.4342(2) 0.61586(12) 0.77280(19) 0.0156(7) Uani 1 1 d . . . . .
C22' C 0.5378(3) 0.62598(12) 0.79683(19) 0.0171(7) Uani 1 1 d . . . . .
C23' C 0.5563(3) 0.63032(12) 0.8722(2) 0.0168(7) Uani 1 1 d . . . . .
C24' C 0.4774(3) 0.62080(13) 0.9233(2) 0.0208(8) Uani 1 1 d . . . . .
H24' H 0.489152 0.625357 0.973486 0.025 Uiso 1 1 calc R U . . .
C25' C 0.3847(3) 0.60508(13) 0.8993(2) 0.0190(7) Uani 1 1 d . . . . .
H25' H 0.334284 0.596059 0.933675 0.023 Uiso 1 1 calc R U . . .
C26' C 0.3610(3) 0.60173(12) 0.82453(19) 0.0171(7) Uani 1 1 d . . . . .
C27' C 0.6571(3) 0.64120(13) 0.8973(2) 0.0206(8) Uani 1 1 d . . . . .
H27' H 0.668526 0.645414 0.947651 0.025 Uiso 1 1 calc R U . . .
C28' C 0.7372(3) 0.64565(13) 0.8504(2) 0.0218(8) Uani 1 1 d . . . . .
H28' H 0.803236 0.654219 0.867604 0.026 Uiso 1 1 calc R U . . .
C29' C 0.7206(3) 0.63739(13) 0.7764(2) 0.0201(8) Uani 1 1 d . . . . .
H29' H 0.776875 0.638519 0.743944 0.024 Uiso 1 1 calc R U . . .
C30' C 0.6243(3) 0.62769(12) 0.75016(19) 0.0177(7) Uani 1 1 d . . . . .
H30' H 0.615317 0.622026 0.699931 0.021 Uiso 1 1 calc R U . . .
C31' C 0.1748(2) 0.55946(13) 0.85402(19) 0.0171(7) Uani 1 1 d . . . . .
C32' C 0.1885(3) 0.51517(13) 0.8896(2) 0.0203(8) Uani 1 1 d . . . . .
C33' C 0.1186(3) 0.50008(14) 0.9408(2) 0.0217(8) Uani 1 1 d . . . . .
H33' H 0.129674 0.470393 0.964557 0.026 Uiso 1 1 calc R U . . .
C34' C 0.0325(3) 0.52692(14) 0.9586(2) 0.0208(8) Uani 1 1 d . . . . .
C35' C 0.0177(3) 0.56974(13) 0.92203(19) 0.0186(7) Uani 1 1 d . . . . .
H35' H -0.041235 0.588328 0.932731 0.022 Uiso 1 1 calc R U . . .
C36' C 0.0861(3) 0.58641(12) 0.87029(19) 0.0164(7) Uani 1 1 d . . . . .
C37' C 0.0664(3) 0.63327(13) 0.8323(2) 0.0227(8) Uani 1 1 d . . . . .
H37D H 0.130270 0.651549 0.829248 0.034 Uiso 1 1 calc R U . . .
H37E H 0.015511 0.651715 0.859466 0.034 Uiso 1 1 calc R U . . .
H37F H 0.040582 0.627007 0.783467 0.034 Uiso 1 1 calc R U . . .
C38' C -0.0398(3) 0.51144(17) 1.0173(2) 0.0310(9) Uani 1 1 d . . . . .
H38D H -0.036623 0.476581 1.022725 0.047 Uiso 1 1 calc R U . . .
H38E H -0.109695 0.520937 1.004517 0.047 Uiso 1 1 calc R U . . .
H38F H -0.020243 0.526703 1.062955 0.047 Uiso 1 1 calc R U . . .
C39' C 0.2787(3) 0.48372(14) 0.8701(2) 0.0256(9) Uani 1 1 d . . . . .
H39D H 0.271198 0.472437 0.820192 0.038 Uiso 1 1 calc R U . . .
H39E H 0.281146 0.456190 0.902837 0.038 Uiso 1 1 calc R U . . .
H39F H 0.342182 0.502171 0.874525 0.038 Uiso 1 1 calc R U . . .
C40' C 1.0265(3) 0.49255(13) 0.7310(2) 0.0235(8) Uani 1 1 d . . . . .
H40D H 1.002309 0.468593 0.696327 0.035 Uiso 1 1 calc R U . . .
H40E H 0.975353 0.496662 0.769281 0.035 Uiso 1 1 calc R U . . .
H40F H 1.091201 0.481823 0.752376 0.035 Uiso 1 1 calc R U . . .
B1' B 0.2582(3) 0.57928(14) 0.8001(2) 0.0175(8) Uani 1 1 d . . . . .


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
Cl1 C41 1.746(5) . ?
Cl2 C41 1.757(5) . ?
Cl3 C41 1.763(5) . ?
C41 H41 1.0000 . ?
Cl1' C41' 1.759(4) . ?
Cl2' C41' 1.749(4) . ?
Cl3' C41' 1.762(5) . ?
C41' H41' 1.0000 . ?
O1 C16 1.372(4) . ?
O1 C40 1.434(4) . ?
N1 H1 0.88(2) . ?
N1 C1 1.392(5) . ?
N1 B1 1.408(5) . ?
C1 C2 1.393(5) . ?
C1 C20 1.426(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(5) . ?
C4 C5 1.483(5) . ?
C4 C19 1.391(5) . ?
C5 C6 1.408(5) . ?
C5 C10 1.395(5) . ?
C6 C7 1.407(5) . ?
C6 C11 1.441(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.203(5) . ?
C12 C13 1.435(5) . ?
C13 C14 1.394(5) . ?
C13 C18 1.413(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(5) . ?
C16 C17 1.390(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.416(5) . ?
C20 C21 1.461(5) . ?
C21 C22 1.452(5) . ?
C21 C26 1.418(5) . ?
C22 C23 1.429(5) . ?
C22 C30 1.417(5) . ?
C23 C24 1.422(5) . ?
C23 C27 1.417(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.361(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.426(5) . ?
C26 B1 1.537(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.369(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.401(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.406(5) . ?
C31 C36 1.409(5) . ?
C31 B1 1.581(5) . ?
C32 C33 1.394(5) . ?
C32 C39 1.516(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.399(5) . ?
C34 C35 1.390(5) . ?
C34 C38 1.501(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(5) . ?
C36 C37 1.510(5) . ?
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 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O1' C16' 1.370(4) . ?
O1' C40' 1.432(4) . ?
N1' H1' 0.87(2) . ?
N1' C1' 1.387(5) . ?
N1' B1' 1.405(5) . ?
C1' C2' 1.401(5) . ?
C1' C20' 1.420(5) . ?
C2' H2' 0.9500 . ?
C2' C3' 1.373(5) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.403(5) . ?
C4' C5' 1.476(5) . ?
C4' C19' 1.388(5) . ?
C5' C6' 1.415(5) . ?
C5' C10' 1.403(5) . ?
C6' C7' 1.406(5) . ?
C6' C11' 1.439(5) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.374(5) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.392(6) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.382(6) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.199(5) . ?
C12' C13' 1.427(5) . ?
C13' C14' 1.398(5) . ?
C13' C18' 1.412(5) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.385(5) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.397(5) . ?
C16' C17' 1.390(5) . ?
C17' H17' 0.9500 . ?
C17' C18' 1.380(5) . ?
C18' H18' 0.9500 . ?
C19' H19' 0.9500 . ?
C19' C20' 1.412(5) . ?
C20' C21' 1.475(5) . ?
C21' C22' 1.452(5) . ?
C21' C26' 1.410(5) . ?
C22' C23' 1.421(5) . ?
C22' C30' 1.423(5) . ?
C23' C24' 1.424(5) . ?
C23' C27' 1.429(5) . ?
C24' H24' 0.9500 . ?
C24' C25' 1.362(5) . ?
C25' H25' 0.9500 . ?
C25' C26' 1.420(5) . ?
C26' B1' 1.549(5) . ?
C27' H27' 0.9500 . ?
C27' C28' 1.366(6) . ?
C28' H28' 0.9500 . ?
C28' C29' 1.406(5) . ?
C29' H29' 0.9500 . ?
C29' C30' 1.376(5) . ?
C30' H30' 0.9500 . ?
C31' C32' 1.413(5) . ?
C31' C36' 1.414(5) . ?
C31' B1' 1.578(5) . ?
C32' C33' 1.382(5) . ?
C32' C39' 1.514(5) . ?
C33' H33' 0.9500 . ?
C33' C34' 1.392(5) . ?
C34' C35' 1.388(5) . ?
C34' C38' 1.502(5) . ?
C35' H35' 0.9500 . ?
C35' C36' 1.390(5) . ?
C36' C37' 1.509(5) . ?
C37' H37D 0.9800 . ?
C37' H37E 0.9800 . ?
C37' H37F 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 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
Cl1 C41 Cl2 111.3(3) . . ?
Cl1 C41 Cl3 110.0(2) . . ?
Cl1 C41 H41 108.4 . . ?
Cl2 C41 Cl3 110.1(3) . . ?
Cl2 C41 H41 108.4 . . ?
Cl3 C41 H41 108.4 . . ?
Cl1' C41' Cl3' 110.4(2) . . ?
Cl1' C41' H41' 108.2 . . ?
Cl2' C41' Cl1' 111.5(3) . . ?
Cl2' C41' Cl3' 110.2(2) . . ?
Cl2' C41' H41' 108.2 . . ?
Cl3' C41' H41' 108.2 . . ?
C16 O1 C40 117.6(3) . . ?
C1 N1 H1 113(3) . . ?
C1 N1 B1 123.8(3) . . ?
B1 N1 H1 122(3) . . ?
N1 C1 C2 119.5(3) . . ?
N1 C1 C20 120.0(3) . . ?
C2 C1 C20 120.5(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 119.5(3) . . ?
C19 C4 C3 118.5(3) . . ?
C19 C4 C5 121.8(3) . . ?
C6 C5 C4 123.2(3) . . ?
C10 C5 C4 119.0(3) . . ?
C10 C5 C6 117.8(3) . . ?
C5 C6 C11 122.4(3) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 C11 117.9(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 119.0 . . ?
C9 C10 C5 122.1(3) . . ?
C9 C10 H10 119.0 . . ?
C12 C11 C6 174.7(4) . . ?
C11 C12 C13 176.1(4) . . ?
C14 C13 C12 122.3(3) . . ?
C14 C13 C18 118.2(3) . . ?
C18 C13 C12 119.5(3) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 118.9(3) . . ?
C16 C15 H15 120.5 . . ?
O1 C16 C15 124.1(3) . . ?
O1 C16 C17 115.4(3) . . ?
C17 C16 C15 120.6(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C4 C19 H19 118.6 . . ?
C4 C19 C20 122.9(3) . . ?
C20 C19 H19 118.6 . . ?
C1 C20 C21 119.8(3) . . ?
C19 C20 C1 116.0(3) . . ?
C19 C20 C21 123.9(3) . . ?
C22 C21 C20 123.8(3) . . ?
C26 C21 C20 117.9(3) . . ?
C26 C21 C22 118.3(3) . . ?
C23 C22 C21 119.0(3) . . ?
C30 C22 C21 124.2(3) . . ?
C30 C22 C23 116.6(3) . . ?
C24 C23 C22 120.3(3) . . ?
C27 C23 C22 120.1(3) . . ?
C27 C23 C24 119.6(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.0(3) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C25 119.6(3) . . ?
C21 C26 B1 120.4(3) . . ?
C25 C26 B1 119.7(3) . . ?
C23 C27 H27 119.5 . . ?
C28 C27 C23 121.1(3) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C22 C30 H30 119.1 . . ?
C29 C30 C22 121.9(3) . . ?
C29 C30 H30 119.1 . . ?
C32 C31 C36 118.8(3) . . ?
C32 C31 B1 120.5(3) . . ?
C36 C31 B1 120.7(3) . . ?
C31 C32 C39 120.2(3) . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 C39 119.5(3) . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(3) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C38 120.8(3) . . ?
C35 C34 C33 118.1(3) . . ?
C35 C34 C38 121.0(3) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 C34 122.1(3) . . ?
C36 C35 H35 118.9 . . ?
C31 C36 C37 120.3(3) . . ?
C35 C36 C31 119.6(3) . . ?
C35 C36 C37 120.1(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 C40 H40A 109.5 . . ?
O1 C40 H40B 109.5 . . ?
O1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 B1 C26 115.1(3) . . ?
N1 B1 C31 120.8(3) . . ?
C26 B1 C31 123.9(3) . . ?
C16' O1' C40' 117.8(3) . . ?
C1' N1' H1' 112(3) . . ?
C1' N1' B1' 124.2(3) . . ?
B1' N1' H1' 123(3) . . ?
N1' C1' C2' 119.4(3) . . ?
N1' C1' C20' 120.6(3) . . ?
C2' C1' C20' 120.0(3) . . ?
C1' C2' H2' 119.4 . . ?
C3' C2' C1' 121.1(3) . . ?
C3' C2' H2' 119.4 . . ?
C2' C3' H3' 119.7 . . ?
C2' C3' C4' 120.5(3) . . ?
C4' C3' H3' 119.7 . . ?
C3' C4' C5' 119.7(3) . . ?
C19' C4' C3' 118.0(3) . . ?
C19' C4' C5' 122.0(3) . . ?
C6' C5' C4' 123.9(3) . . ?
C10' C5' C4' 118.8(3) . . ?
C10' C5' C6' 117.3(3) . . ?
C5' C6' C11' 122.3(3) . . ?
C7' C6' C5' 119.8(3) . . ?
C7' C6' C11' 117.9(3) . . ?
C6' C7' H7' 119.2 . . ?
C8' C7' C6' 121.6(3) . . ?
C8' C7' H7' 119.2 . . ?
C7' C8' H8' 120.5 . . ?
C7' C8' C9' 119.0(4) . . ?
C9' C8' H8' 120.5 . . ?
C8' C9' H9' 119.8 . . ?
C10' C9' C8' 120.4(4) . . ?
C10' C9' H9' 119.8 . . ?
C5' C10' H10' 119.0 . . ?
C9' C10' C5' 122.0(3) . . ?
C9' C10' H10' 119.0 . . ?
C12' C11' C6' 174.1(4) . . ?
C11' C12' C13' 178.5(4) . . ?
C14' C13' C12' 121.5(3) . . ?
C14' C13' C18' 118.2(3) . . ?
C18' C13' C12' 120.3(3) . . ?
C13' C14' H14' 119.3 . . ?
C15' C14' C13' 121.4(3) . . ?
C15' C14' H14' 119.3 . . ?
C14' C15' H15' 120.4 . . ?
C14' C15' C16' 119.3(3) . . ?
C16' C15' H15' 120.4 . . ?
O1' C16' C15' 123.9(3) . . ?
O1' C16' C17' 115.7(3) . . ?
C17' C16' C15' 120.4(3) . . ?
C16' C17' H17' 120.0 . . ?
C18' C17' C16' 120.0(3) . . ?
C18' C17' H17' 120.0 . . ?
C13' C18' H18' 119.6 . . ?
C17' C18' C13' 120.7(3) . . ?
C17' C18' H18' 119.6 . . ?
C4' C19' H19' 118.3 . . ?
C4' C19' C20' 123.4(3) . . ?
C20' C19' H19' 118.3 . . ?
C1' C20' C21' 119.3(3) . . ?
C19' C20' C1' 116.3(3) . . ?
C19' C20' C21' 124.1(3) . . ?
C22' C21' C20' 123.1(3) . . ?
C26' C21' C20' 118.2(3) . . ?
C26' C21' C22' 118.6(3) . . ?
C23' C22' C21' 118.4(3) . . ?
C23' C22' C30' 117.2(3) . . ?
C30' C22' C21' 124.1(3) . . ?
C22' C23' C24' 120.8(3) . . ?
C22' C23' C27' 119.7(3) . . ?
C24' C23' C27' 119.4(3) . . ?
C23' C24' H24' 120.4 . . ?
C25' C24' C23' 119.2(3) . . ?
C25' C24' H24' 120.4 . . ?
C24' C25' H25' 118.9 . . ?
C24' C25' C26' 122.2(3) . . ?
C26' C25' H25' 118.9 . . ?
C21' C26' C25' 119.6(3) . . ?
C21' C26' B1' 120.3(3) . . ?
C25' C26' B1' 120.0(3) . . ?
C23' C27' H27' 119.4 . . ?
C28' C27' C23' 121.3(4) . . ?
C28' C27' H27' 119.4 . . ?
C27' C28' H28' 120.5 . . ?
C27' C28' C29' 119.1(3) . . ?
C29' C28' H28' 120.5 . . ?
C28' C29' H29' 119.4 . . ?
C30' C29' C28' 121.1(3) . . ?
C30' C29' H29' 119.4 . . ?
C22' C30' H30' 119.4 . . ?
C29' C30' C22' 121.3(3) . . ?
C29' C30' H30' 119.4 . . ?
C32' C31' C36' 118.1(3) . . ?
C32' C31' B1' 120.9(3) . . ?
C36' C31' B1' 120.9(3) . . ?
C31' C32' C39' 119.7(3) . . ?
C33' C32' C31' 120.2(3) . . ?
C33' C32' C39' 120.1(3) . . ?
C32' C33' H33' 118.9 . . ?
C32' C33' C34' 122.2(4) . . ?
C34' C33' H33' 118.9 . . ?
C33' C34' C38' 121.6(4) . . ?
C35' C34' C33' 117.4(3) . . ?
C35' C34' C38' 120.9(4) . . ?
C34' C35' H35' 118.8 . . ?
C34' C35' C36' 122.4(3) . . ?
C36' C35' H35' 118.8 . . ?
C31' C36' C37' 120.2(3) . . ?
C35' C36' C31' 119.7(3) . . ?
C35' C36' C37' 120.1(3) . . ?
C36' C37' H37D 109.5 . . ?
C36' C37' H37E 109.5 . . ?
C36' C37' H37F 109.5 . . ?
H37D C37' H37E 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C34' C38' H38D 109.5 . . ?
C34' C38' H38E 109.5 . . ?
C34' C38' H38F 109.5 . . ?
H38D C38' H38E 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C32' C39' H39D 109.5 . . ?
C32' C39' H39E 109.5 . . ?
C32' C39' H39F 109.5 . . ?
H39D C39' H39E 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
O1' C40' H40D 109.5 . . ?
O1' C40' H40E 109.5 . . ?
O1' C40' H40F 109.5 . . ?
H40D C40' H40E 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
N1' B1' C26' 114.9(3) . . ?
N1' B1' C31' 121.3(3) . . ?
C26' B1' C31' 123.8(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
O1 C16 C17 C18 179.0(3) . . . . ?
N1 C1 C2 C3 170.3(3) . . . . ?
N1 C1 C20 C19 -168.5(3) . . . . ?
N1 C1 C20 C21 5.8(5) . . . . ?
C1 N1 B1 C26 -12.4(5) . . . . ?
C1 N1 B1 C31 171.9(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C1 C20 C21 C22 161.3(3) . . . . ?
C1 C20 C21 C26 -17.1(5) . . . . ?
C2 C1 C20 C19 9.5(5) . . . . ?
C2 C1 C20 C21 -176.2(3) . . . . ?
C2 C3 C4 C5 -170.2(3) . . . . ?
C2 C3 C4 C19 4.6(5) . . . . ?
C3 C4 C5 C6 -133.5(4) . . . . ?
C3 C4 C5 C10 46.9(5) . . . . ?
C3 C4 C19 C20 -2.3(5) . . . . ?
C4 C5 C6 C7 -178.8(3) . . . . ?
C4 C5 C6 C11 2.4(5) . . . . ?
C4 C5 C10 C9 179.5(4) . . . . ?
C4 C19 C20 C1 -4.6(5) . . . . ?
C4 C19 C20 C21 -178.7(3) . . . . ?
C5 C4 C19 C20 172.4(3) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C6 C5 C10 C9 -0.2(5) . . . . ?
C6 C7 C8 C9 -0.1(6) . . . . ?
C7 C8 C9 C10 0.8(6) . . . . ?
C8 C9 C10 C5 -0.6(6) . . . . ?
C10 C5 C6 C7 0.8(5) . . . . ?
C10 C5 C6 C11 -177.9(3) . . . . ?
C11 C6 C7 C8 178.1(4) . . . . ?
C12 C13 C14 C15 -176.7(3) . . . . ?
C12 C13 C18 C17 177.3(3) . . . . ?
C13 C14 C15 C16 -1.1(6) . . . . ?
C14 C13 C18 C17 -0.5(5) . . . . ?
C14 C15 C16 O1 -178.4(3) . . . . ?
C14 C15 C16 C17 0.7(6) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C16 C17 C18 C13 0.1(5) . . . . ?
C18 C13 C14 C15 1.0(5) . . . . ?
C19 C4 C5 C6 51.9(5) . . . . ?
C19 C4 C5 C10 -127.7(4) . . . . ?
C19 C20 C21 C22 -24.9(5) . . . . ?
C19 C20 C21 C26 156.8(3) . . . . ?
C20 C1 C2 C3 -7.7(5) . . . . ?
C20 C21 C22 C23 170.9(3) . . . . ?
C20 C21 C22 C30 -15.6(5) . . . . ?
C20 C21 C26 C25 -171.2(3) . . . . ?
C20 C21 C26 B1 13.8(5) . . . . ?
C21 C22 C23 C24 3.3(5) . . . . ?
C21 C22 C23 C27 -179.1(3) . . . . ?
C21 C22 C30 C29 -178.6(3) . . . . ?
C21 C26 B1 N1 0.3(5) . . . . ?
C21 C26 B1 C31 175.9(3) . . . . ?
C22 C21 C26 C25 10.4(5) . . . . ?
C22 C21 C26 B1 -164.6(3) . . . . ?
C22 C23 C24 C25 5.0(6) . . . . ?
C22 C23 C27 C28 -3.9(5) . . . . ?
C23 C22 C30 C29 -4.9(5) . . . . ?
C23 C24 C25 C26 -5.6(6) . . . . ?
C23 C27 C28 C29 -1.4(6) . . . . ?
C24 C23 C27 C28 173.8(4) . . . . ?
C24 C25 C26 C21 -2.2(6) . . . . ?
C24 C25 C26 B1 172.8(3) . . . . ?
C25 C26 B1 N1 -174.7(3) . . . . ?
C25 C26 B1 C31 0.9(5) . . . . ?
C26 C21 C22 C23 -10.8(5) . . . . ?
C26 C21 C22 C30 162.7(3) . . . . ?
C27 C23 C24 C25 -172.7(4) . . . . ?
C27 C28 C29 C30 3.5(5) . . . . ?
C28 C29 C30 C22 -0.2(5) . . . . ?
C30 C22 C23 C24 -170.8(3) . . . . ?
C30 C22 C23 C27 6.9(5) . . . . ?
C31 C32 C33 C34 1.0(6) . . . . ?
C32 C31 C36 C35 2.4(5) . . . . ?
C32 C31 C36 C37 -178.1(3) . . . . ?
C32 C31 B1 N1 100.5(4) . . . . ?
C32 C31 B1 C26 -74.8(5) . . . . ?
C32 C33 C34 C35 1.5(6) . . . . ?
C32 C33 C34 C38 -176.4(4) . . . . ?
C33 C34 C35 C36 -2.1(6) . . . . ?
C34 C35 C36 C31 0.1(5) . . . . ?
C34 C35 C36 C37 -179.4(3) . . . . ?
C36 C31 C32 C33 -3.0(5) . . . . ?
C36 C31 C32 C39 175.9(3) . . . . ?
C36 C31 B1 N1 -81.3(5) . . . . ?
C36 C31 B1 C26 103.4(4) . . . . ?
C38 C34 C35 C36 175.8(3) . . . . ?
C39 C32 C33 C34 -177.9(3) . . . . ?
C40 O1 C16 C15 -9.6(5) . . . . ?
C40 O1 C16 C17 171.2(3) . . . . ?
B1 N1 C1 C2 -168.4(3) . . . . ?
B1 N1 C1 C20 9.6(5) . . . . ?
B1 C31 C32 C33 175.2(3) . . . . ?
B1 C31 C32 C39 -5.8(5) . . . . ?
B1 C31 C36 C35 -175.8(3) . . . . ?
B1 C31 C36 C37 3.7(5) . . . . ?
O1' C16' C17' C18' 179.3(3) . . . . ?
N1' C1' C2' C3' 171.7(3) . . . . ?
N1' C1' C20' C19' -168.9(3) . . . . ?
N1' C1' C20' C21' 5.3(5) . . . . ?
C1' N1' B1' C26' -10.8(5) . . . . ?
C1' N1' B1' C31' 172.1(3) . . . . ?
C1' C2' C3' C4' -1.0(5) . . . . ?
C1' C20' C21' C22' 163.1(3) . . . . ?
C1' C20' C21' C26' -16.3(5) . . . . ?
C2' C1' C20' C19' 9.2(5) . . . . ?
C2' C1' C20' C21' -176.6(3) . . . . ?
C2' C3' C4' C5' -168.9(3) . . . . ?
C2' C3' C4' C19' 5.1(5) . . . . ?
C3' C4' C5' C6' -136.9(4) . . . . ?
C3' C4' C5' C10' 44.5(5) . . . . ?
C3' C4' C19' C20' -1.9(5) . . . . ?
C4' C5' C6' C7' -177.5(3) . . . . ?
C4' C5' C6' C11' 4.5(5) . . . . ?
C4' C5' C10' C9' 177.9(3) . . . . ?
C4' C19' C20' C1' -5.2(5) . . . . ?
C4' C19' C20' C21' -179.1(3) . . . . ?
C5' C4' C19' C20' 171.9(3) . . . . ?
C5' C6' C7' C8' -0.6(6) . . . . ?
C6' C5' C10' C9' -0.8(5) . . . . ?
C6' C7' C8' C9' -0.3(6) . . . . ?
C7' C8' C9' C10' 0.7(6) . . . . ?
C8' C9' C10' C5' -0.2(6) . . . . ?
C10' C5' C6' C7' 1.1(5) . . . . ?
C10' C5' C6' C11' -176.9(3) . . . . ?
C11' C6' C7' C8' 177.5(4) . . . . ?
C12' C13' C14' C15' -177.2(4) . . . . ?
C12' C13' C18' C17' 177.7(4) . . . . ?
C13' C14' C15' C16' -0.4(6) . . . . ?
C14' C13' C18' C17' 0.2(5) . . . . ?
C14' C15' C16' O1' -178.7(3) . . . . ?
C14' C15' C16' C17' 0.1(6) . . . . ?
C15' C16' C17' C18' 0.3(6) . . . . ?
C16' C17' C18' C13' -0.5(6) . . . . ?
C18' C13' C14' C15' 0.3(5) . . . . ?
C19' C4' C5' C6' 49.4(5) . . . . ?
C19' C4' C5' C10' -129.2(4) . . . . ?
C19' C20' C21' C22' -23.1(5) . . . . ?
C19' C20' C21' C26' 157.4(3) . . . . ?
C20' C1' C2' C3' -6.4(5) . . . . ?
C20' C21' C22' C23' 168.5(3) . . . . ?
C20' C21' C22' C30' -17.3(5) . . . . ?
C20' C21' C26' C25' -170.5(3) . . . . ?
C20' C21' C26' B1' 13.9(5) . . . . ?
C21' C22' C23' C24' 5.5(5) . . . . ?
C21' C22' C23' C27' -178.8(3) . . . . ?
C21' C22' C30' C29' -179.9(3) . . . . ?
C21' C26' B1' N1' -1.0(5) . . . . ?
C21' C26' B1' C31' 176.0(3) . . . . ?
C22' C21' C26' C25' 10.0(5) . . . . ?
C22' C21' C26' B1' -165.6(3) . . . . ?
C22' C23' C24' C25' 3.3(5) . . . . ?
C22' C23' C27' C28' -2.7(5) . . . . ?
C23' C22' C30' C29' -5.6(5) . . . . ?
C23' C24' C25' C26' -5.5(6) . . . . ?
C23' C27' C28' C29' -2.7(6) . . . . ?
C24' C23' C27' C28' 173.1(4) . . . . ?
C24' C25' C26' C21' -1.2(6) . . . . ?
C24' C25' C26' B1' 174.4(3) . . . . ?
C25' C26' B1' N1' -176.6(3) . . . . ?
C25' C26' B1' C31' 0.4(5) . . . . ?
C26' C21' C22' C23' -12.0(5) . . . . ?
C26' C21' C22' C30' 162.1(3) . . . . ?
C27' C23' C24' C25' -172.5(3) . . . . ?
C27' C28' C29' C30' 3.8(6) . . . . ?
C28' C29' C30' C22' 0.4(5) . . . . ?
C30' C22' C23' C24' -169.1(3) . . . . ?
C30' C22' C23' C27' 6.7(5) . . . . ?
C31' C32' C33' C34' 0.9(6) . . . . ?
C32' C31' C36' C35' 2.4(5) . . . . ?
C32' C31' C36' C37' -178.3(3) . . . . ?
C32' C31' B1' N1' 101.2(4) . . . . ?
C32' C31' B1' C26' -75.6(5) . . . . ?
C32' C33' C34' C35' 1.0(6) . . . . ?
C32' C33' C34' C38' -176.5(4) . . . . ?
C33' C34' C35' C36' -1.2(5) . . . . ?
C34' C35' C36' C31' -0.5(5) . . . . ?
C34' C35' C36' C37' -179.9(3) . . . . ?
C36' C31' C32' C33' -2.5(5) . . . . ?
C36' C31' C32' C39' 176.0(3) . . . . ?
C36' C31' B1' N1' -81.4(5) . . . . ?
C36' C31' B1' C26' 101.9(4) . . . . ?
C38' C34' C35' C36' 176.4(4) . . . . ?
C39' C32' C33' C34' -177.6(4) . . . . ?
C40' O1' C16' C15' -10.6(5) . . . . ?
C40' O1' C16' C17' 170.5(3) . . . . ?
B1' N1' C1' C2' -169.3(3) . . . . ?
B1' N1' C1' C20' 8.8(5) . . . . ?
B1' C31' C32' C33' 175.0(3) . . . . ?
B1' C31' C32' C39' -6.5(5) . . . . ?
B1' C31' C36' C35' -175.2(3) . . . . ?
B1' C31' C36' C37' 4.2(5) . . . . ?

####################################################################### 
# 
# 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_2687_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2506353'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;

loop_
_audit_author_email
catherine.olguinellmeier@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V152 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C31 H22 B N'
_chemical_formula_moiety         'C31 H22 B N'
_chemical_formula_weight         419.30
_chemical_melting_point          ?
_chemical_absolute_configuration unk
_space_group_crystal_system      hexagonal
_space_group_IT_number           171
_space_group_name_H-M_alt        'P 62'
_space_group_name_Hall           'P 62'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z'
'y, -x+y, z+2/3'
'x-y, x, z+1/3'

_cell_length_a                   20.0698(9)
_cell_length_b                   20.0698(9)
_cell_length_c                   9.2934(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3241.8(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    4582
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      22.80
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.441
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8221
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1343 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.8221.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            119816
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_theta_min         2.029
_diffrn_reflns_theta_max         30.576
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6627
_reflns_number_gt                6456
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS 8.5.5.6/2024-10-24 and APEX6 2024.9-1'
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0745P)²+0.5222P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6627
_refine_ls_number_parameters     299
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.9(10)
_refine_ls_abs_structure_details 
;
 Flack x determined using 2996 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_audit_creation_date             2025-06-23
_exptl_crystal_colour_primary    colourless
_diffrn_source_power             0.05
_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:
 C3(H3), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27),
  C28(H28), C30(H30), C31(H31)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;

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 0.41338(7) 0.53225(7) 0.52528(12) 0.0131(2) Uani 1 1 d . . . . .
C1 C 0.39235(7) 0.45348(7) 0.52289(15) 0.0130(2) Uani 1 1 d . . . . .
C2 C 0.36853(8) 0.41017(8) 0.65290(15) 0.0138(2) Uani 1 1 d . . . . .
C3 C 0.34105(8) 0.33116(8) 0.64674(15) 0.0145(2) Uani 1 1 d . . . . .
H3 H 0.322371 0.301800 0.732535 0.017 Uiso 1 1 calc R U . . .
C4 C 0.33987(8) 0.29331(8) 0.51899(16) 0.0144(2) Uani 1 1 d . . . . .
C5 C 0.37378(8) 0.33893(8) 0.39400(15) 0.0137(2) Uani 1 1 d . . . . .
C6 C 0.39970(8) 0.41805(8) 0.39985(15) 0.0138(2) Uani 1 1 d . . . . .
H6 H 0.423122 0.448552 0.316885 0.017 Uiso 1 1 calc R U . . .
C7 C 0.38063(8) 0.30319(8) 0.26264(15) 0.0149(2) Uani 1 1 d . . . . .
C8 C 0.35594(8) 0.22349(8) 0.26491(16) 0.0168(3) Uani 1 1 d . . . . .
C9 C 0.35977(9) 0.18706(9) 0.13739(18) 0.0209(3) Uani 1 1 d . . . . .
H9 H 0.343305 0.133695 0.138796 0.025 Uiso 1 1 calc R U . . .
C10 C 0.38698(9) 0.22781(9) 0.01143(18) 0.0220(3) Uani 1 1 d . . . . .
H10 H 0.388671 0.202541 -0.073776 0.026 Uiso 1 1 calc R U . . .
C11 C 0.41227(9) 0.30695(9) 0.00918(17) 0.0201(3) Uani 1 1 d . . . . .
H11 H 0.431642 0.335251 -0.077543 0.024 Uiso 1 1 calc R U . . .
C12 C 0.40914(8) 0.34379(8) 0.13223(16) 0.0175(3) Uani 1 1 d . . . . .
H12 H 0.426440 0.397322 0.129143 0.021 Uiso 1 1 calc R U . . .
C13 C 0.32278(8) 0.17977(8) 0.39346(18) 0.0175(3) Uani 1 1 d . . . . .
H13 H 0.308067 0.126831 0.394091 0.021 Uiso 1 1 calc R U . . .
C14 C 0.31151(8) 0.21098(8) 0.51465(16) 0.0158(2) Uani 1 1 d . . . . .
C15 C 0.26765(8) 0.16070(8) 0.63734(16) 0.0167(3) Uani 1 1 d . . . . .
C16 C 0.20610(9) 0.16526(8) 0.69720(16) 0.0184(3) Uani 1 1 d . . . . .
H16 H 0.193518 0.201690 0.660034 0.022 Uiso 1 1 calc R U . . .
C17 C 0.16296(9) 0.11764(9) 0.80987(18) 0.0210(3) Uani 1 1 d . . . . .
H17 H 0.121913 0.122405 0.849522 0.025 Uiso 1 1 calc R U . . .
C18 C 0.17955(10) 0.06277(9) 0.86528(18) 0.0240(3) Uani 1 1 d . . . . .
C19 C 0.23959(11) 0.05680(10) 0.8041(2) 0.0261(3) Uani 1 1 d . . . . .
H19 H 0.250960 0.019135 0.839196 0.031 Uiso 1 1 calc R U . . .
C20 C 0.28348(9) 0.10519(9) 0.69188(19) 0.0217(3) Uani 1 1 d . . . . .
H20 H 0.324479 0.100328 0.652270 0.026 Uiso 1 1 calc R U . . .
C21 C 0.13344(14) 0.01287(12) 0.9905(2) 0.0372(4) Uani 1 1 d . . . . .
H21A H 0.157595 0.038706 1.081065 0.056 Uiso 1 1 calc R U . . .
H21B H 0.131926 -0.036639 0.985545 0.056 Uiso 1 1 calc R U . . .
H21C H 0.080901 0.004222 0.986147 0.056 Uiso 1 1 calc R U . . .
C22 C 0.37907(8) 0.44824(8) 0.79025(15) 0.0161(2) Uani 1 1 d . . . . .
H22 H 0.358960 0.418330 0.875087 0.019 Uiso 1 1 calc R U . . .
C23 C 0.41727(8) 0.52599(8) 0.79914(16) 0.0170(3) Uani 1 1 d . . . . .
H23 H 0.431805 0.550708 0.890195 0.020 Uiso 1 1 calc R U . . .
C24 C 0.40922(7) 0.56964(8) 0.39897(15) 0.0138(2) Uani 1 1 d . . . . .
C25 C 0.36456(8) 0.52907(8) 0.27874(15) 0.0160(2) Uani 1 1 d . . . . .
H25 H 0.336307 0.474429 0.280667 0.019 Uiso 1 1 calc R U . . .
C26 C 0.36120(9) 0.56768(9) 0.15757(16) 0.0190(3) Uani 1 1 d . . . . .
H26 H 0.331079 0.539094 0.077422 0.023 Uiso 1 1 calc R U . . .
C27 C 0.40161(9) 0.64826(9) 0.15175(17) 0.0211(3) Uani 1 1 d . . . . .
H27 H 0.401183 0.674490 0.066969 0.025 Uiso 1 1 calc R U . . .
C28 C 0.44194(9) 0.68857(9) 0.27160(17) 0.0193(3) Uani 1 1 d . . . . .
H28 H 0.468152 0.743201 0.269471 0.023 Uiso 1 1 calc R U . . .
C29 C 0.44553(8) 0.65118(8) 0.39754(16) 0.0156(2) Uani 1 1 d . . . . .
C30 C 0.48099(9) 0.69567(8) 0.52526(17) 0.0185(3) Uani 1 1 d . . . . .
H30 H 0.508988 0.750224 0.519256 0.022 Uiso 1 1 calc R U . . .
C31 C 0.47519(9) 0.66133(8) 0.65345(17) 0.0189(3) Uani 1 1 d . . . . .
H31 H 0.494781 0.691344 0.738298 0.023 Uiso 1 1 calc R U . . .
B1 B 0.43688(9) 0.57385(9) 0.66040(17) 0.0151(3) Uani 1 1 d . . . . .


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 C1 1.4181(17) . ?
N1 C24 1.4179(18) . ?
N1 B1 1.4500(19) . ?
C1 C2 1.4241(18) . ?
C1 C6 1.3928(18) . ?
C2 C3 1.3956(18) . ?
C2 C22 1.4478(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.4033(19) . ?
C4 C5 1.4240(19) . ?
C4 C14 1.4544(18) . ?
C5 C6 1.4031(18) . ?
C5 C7 1.4568(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.4185(19) . ?
C7 C12 1.412(2) . ?
C8 C9 1.415(2) . ?
C8 C13 1.434(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.405(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.361(2) . ?
C14 C15 1.485(2) . ?
C15 C16 1.399(2) . ?
C15 C20 1.3973(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(2) . ?
C18 C19 1.391(3) . ?
C18 C21 1.512(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(2) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.354(2) . ?
C23 H23 0.9500 . ?
C23 B1 1.537(2) . ?
C24 C25 1.4089(19) . ?
C24 C29 1.4202(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.402(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.411(2) . ?
C29 C30 1.441(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.352(2) . ?
C31 H31 0.9500 . ?
C31 B1 1.526(2) . ?

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
C1 N1 B1 119.03(11) . . ?
C24 N1 C1 120.90(11) . . ?
C24 N1 B1 120.03(11) . . ?
N1 C1 C2 119.28(12) . . ?
C6 C1 N1 122.25(12) . . ?
C6 C1 C2 118.29(12) . . ?
C1 C2 C22 120.67(12) . . ?
C3 C2 C1 118.69(12) . . ?
C3 C2 C22 120.41(12) . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.68(12) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C5 117.95(12) . . ?
C3 C4 C14 121.98(13) . . ?
C5 C4 C14 119.84(12) . . ?
C4 C5 C7 119.96(12) . . ?
C6 C5 C4 118.92(12) . . ?
C6 C5 C7 121.11(13) . . ?
C1 C6 C5 122.38(13) . . ?
C1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C8 C7 C5 118.49(13) . . ?
C12 C7 C5 123.09(12) . . ?
C12 C7 C8 118.41(13) . . ?
C7 C8 C13 119.73(12) . . ?
C9 C8 C7 119.46(14) . . ?
C9 C8 C13 120.68(13) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.92(13) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.77(14) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.38(14) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.05(13) . . ?
C11 C12 H12 119.5 . . ?
C8 C13 H13 118.6 . . ?
C14 C13 C8 122.74(12) . . ?
C14 C13 H13 118.6 . . ?
C4 C14 C15 120.87(12) . . ?
C13 C14 C4 119.01(13) . . ?
C13 C14 C15 120.06(12) . . ?
C16 C15 C14 120.24(12) . . ?
C20 C15 C14 121.77(13) . . ?
C20 C15 C16 117.91(14) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.43(13) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.47(15) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C21 119.80(16) . . ?
C19 C18 C17 118.35(15) . . ?
C19 C18 C21 121.84(16) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.18(15) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.63(15) . . ?
C19 C20 H20 119.7 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C22 H22 119.6 . . ?
C23 C22 C2 120.73(13) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 B1 119.32(13) . . ?
B1 C23 H23 120.3 . . ?
N1 C24 C29 119.04(13) . . ?
C25 C24 N1 122.65(12) . . ?
C25 C24 C29 118.05(13) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.02(13) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 120.93(14) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.54(14) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 121.99(14) . . ?
C29 C28 H28 119.0 . . ?
C24 C29 C30 121.07(13) . . ?
C28 C29 C24 119.16(14) . . ?
C28 C29 C30 119.62(13) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.33(13) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 B1 119.30(13) . . ?
B1 C31 H31 120.4 . . ?
N1 B1 C23 117.31(12) . . ?
N1 B1 C31 117.23(13) . . ?
C31 B1 C23 125.38(13) . . ?

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 C1 C2 C3 173.98(12) . . . . ?
N1 C1 C2 C22 -11.54(19) . . . . ?
N1 C1 C6 C5 -175.23(12) . . . . ?
N1 C24 C25 C26 179.25(13) . . . . ?
N1 C24 C29 C28 179.56(12) . . . . ?
N1 C24 C29 C30 -4.94(19) . . . . ?
C1 N1 C24 C25 19.15(19) . . . . ?
C1 N1 C24 C29 -166.85(12) . . . . ?
C1 N1 B1 C23 -16.01(18) . . . . ?
C1 N1 B1 C31 167.16(12) . . . . ?
C1 C2 C3 C4 3.6(2) . . . . ?
C1 C2 C22 C23 -5.4(2) . . . . ?
C2 C1 C6 C5 9.8(2) . . . . ?
C2 C3 C4 C5 5.0(2) . . . . ?
C2 C3 C4 C14 179.57(13) . . . . ?
C2 C22 C23 B1 10.9(2) . . . . ?
C3 C2 C22 C23 169.03(13) . . . . ?
C3 C4 C5 C6 -6.31(19) . . . . ?
C3 C4 C5 C7 174.08(12) . . . . ?
C3 C4 C14 C13 -169.92(13) . . . . ?
C3 C4 C14 C15 12.9(2) . . . . ?
C4 C5 C6 C1 -1.1(2) . . . . ?
C4 C5 C7 C8 -2.65(19) . . . . ?
C4 C5 C7 C12 175.92(13) . . . . ?
C4 C14 C15 C16 48.9(2) . . . . ?
C4 C14 C15 C20 -134.30(15) . . . . ?
C5 C4 C14 C13 4.5(2) . . . . ?
C5 C4 C14 C15 -172.64(13) . . . . ?
C5 C7 C8 C9 177.99(13) . . . . ?
C5 C7 C8 C13 2.06(19) . . . . ?
C5 C7 C12 C11 -177.88(13) . . . . ?
C6 C1 C2 C3 -10.86(19) . . . . ?
C6 C1 C2 C22 163.62(13) . . . . ?
C6 C5 C7 C8 177.74(12) . . . . ?
C6 C5 C7 C12 -3.7(2) . . . . ?
C7 C5 C6 C1 178.53(12) . . . . ?
C7 C8 C9 C10 -0.1(2) . . . . ?
C7 C8 C13 C14 2.0(2) . . . . ?
C8 C7 C12 C11 0.7(2) . . . . ?
C8 C9 C10 C11 0.8(2) . . . . ?
C8 C13 C14 C4 -5.3(2) . . . . ?
C8 C13 C14 C15 171.91(13) . . . . ?
C9 C8 C13 C14 -173.89(14) . . . . ?
C9 C10 C11 C12 -0.7(2) . . . . ?
C10 C11 C12 C7 0.0(2) . . . . ?
C12 C7 C8 C9 -0.6(2) . . . . ?
C12 C7 C8 C13 -176.57(13) . . . . ?
C13 C8 C9 C10 175.81(14) . . . . ?
C13 C14 C15 C16 -128.17(15) . . . . ?
C13 C14 C15 C20 48.6(2) . . . . ?
C14 C4 C5 C6 179.04(12) . . . . ?
C14 C4 C5 C7 -0.58(19) . . . . ?
C14 C15 C16 C17 178.49(14) . . . . ?
C14 C15 C20 C19 -177.73(15) . . . . ?
C15 C16 C17 C18 -0.9(2) . . . . ?
C16 C15 C20 C19 -0.9(2) . . . . ?
C16 C17 C18 C19 -0.5(2) . . . . ?
C16 C17 C18 C21 178.36(17) . . . . ?
C17 C18 C19 C20 1.2(3) . . . . ?
C18 C19 C20 C15 -0.5(3) . . . . ?
C20 C15 C16 C17 1.6(2) . . . . ?
C21 C18 C19 C20 -177.64(18) . . . . ?
C22 C2 C3 C4 -170.88(13) . . . . ?
C22 C23 B1 N1 -0.4(2) . . . . ?
C22 C23 B1 C31 176.13(14) . . . . ?
C24 N1 C1 C2 -155.96(12) . . . . ?
C24 N1 C1 C6 29.07(18) . . . . ?
C24 N1 B1 C23 161.92(12) . . . . ?
C24 N1 B1 C31 -14.92(19) . . . . ?
C24 C25 C26 C27 -0.6(2) . . . . ?
C24 C29 C30 C31 -5.8(2) . . . . ?
C25 C24 C29 C28 -6.17(19) . . . . ?
C25 C24 C29 C30 169.34(13) . . . . ?
C25 C26 C27 C28 -3.0(2) . . . . ?
C26 C27 C28 C29 1.9(2) . . . . ?
C27 C28 C29 C24 2.7(2) . . . . ?
C27 C28 C29 C30 -172.87(14) . . . . ?
C28 C29 C30 C31 169.68(14) . . . . ?
C29 C24 C25 C26 5.19(19) . . . . ?
C29 C30 C31 B1 5.8(2) . . . . ?
C30 C31 B1 N1 4.3(2) . . . . ?
C30 C31 B1 C23 -172.21(14) . . . . ?
B1 N1 C1 C2 21.94(18) . . . . ?
B1 N1 C1 C6 -153.02(13) . . . . ?
B1 N1 C24 C25 -158.73(13) . . . . ?
B1 N1 C24 C29 15.27(18) . . . . ?

_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_2692_p21c
_database_code_depnum_ccdc_archive 'CCDC 2506351'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;

loop_
_audit_author_email
catherine.olguinellmeier@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V152 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C31 H19 B F3 N'
_chemical_formula_moiety         'C31 H19 B F3 N'
_chemical_formula_weight         473.28
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.3134(10)
_cell_length_b                   14.1947(6)
_cell_length_c                   7.4674(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.591(2)
_cell_angle_gamma                90
_cell_volume                     2251.92(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      30.48
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.649
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7121
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1437 before and 0.0449 after correction.
The Ratio of minimum to maximum transmission is 0.9544.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.995
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            78638
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_theta_min         1.917
_diffrn_reflns_theta_max         30.521
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6887
_reflns_number_gt                5774
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS 8.5.5.6/2024-10-24 and APEX6 2024.9-1'
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0541P)²+0.8505P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         6887
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_audit_creation_date             2025-06-24
_exptl_crystal_colour_primary    colourless

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 -2.00 0.1700
2.00 0.00 -1.00 0.1390
-2.00 2.00 -1.00 0.1250
1.00 2.00 0.00 0.0210
0.00 -1.00 0.00 0.0100
-1.00 2.00 0.00 0.0340
-1.00 1.00 0.00 0.0360
1.00 -1.00 0.00 0.0010
-1.00 0.00 0.00 0.0250
1.00 0.00 0.00 0.0080
-2.00 0.00 1.00 0.2880
2.00 -2.00 1.00 0.1850
-1.00 1.00 2.00 0.3160
-2.00 1.00 2.00 0.3090

_diffrn_source_power             0.07
_olex2_refinement_description    
;
;

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
F1 F 0.49520(4) 0.64825(6) 0.98226(10) 0.02854(17) Uani 1 1 d . . . . .
F2 F 0.45649(3) 0.67537(6) 0.71242(10) 0.02693(16) Uani 1 1 d . . . . .
F3 F 0.52220(4) 0.77333(5) 0.84473(11) 0.02856(17) Uani 1 1 d . . . . .
N1 N 0.77194(4) -0.03312(6) 0.61814(11) 0.01224(16) Uani 1 1 d . . . . .
C1 C 0.50971(5) 0.68150(8) 0.82136(15) 0.0196(2) Uani 1 1 d . . . . .
C2 C 0.56317(5) 0.62761(7) 0.75247(14) 0.01568(19) Uani 1 1 d . . . . .
C3 C 0.62303(5) 0.66662(7) 0.76072(15) 0.0176(2) Uani 1 1 d . . . . .
H3 H 0.6301(7) 0.7299(11) 0.808(2) 0.025(4) Uiso 1 1 d . . . . .
C4 C 0.67304(5) 0.61337(7) 0.70821(15) 0.01693(19) Uani 1 1 d . . . . .
H4 H 0.7145(8) 0.6395(11) 0.717(2) 0.028(4) Uiso 1 1 d . . . . .
C5 C 0.66342(5) 0.52101(7) 0.64750(13) 0.01460(18) Uani 1 1 d . . . . .
C6 C 0.60257(5) 0.48270(7) 0.63800(14) 0.0177(2) Uani 1 1 d . . . . .
H6 H 0.5950(7) 0.4178(11) 0.597(2) 0.023(4) Uiso 1 1 d . . . . .
C7 C 0.55269(5) 0.53578(8) 0.69143(15) 0.0183(2) Uani 1 1 d . . . . .
H7 H 0.5108(8) 0.5079(11) 0.685(2) 0.027(4) Uiso 1 1 d . . . . .
C8 C 0.71604(5) 0.46754(7) 0.59661(14) 0.01583(19) Uani 1 1 d . . . . .
C9 C 0.76115(5) 0.42522(7) 0.55209(13) 0.01476(18) Uani 1 1 d . . . . .
C10 C 0.81798(5) 0.38709(7) 0.49178(13) 0.01346(18) Uani 1 1 d . . . . .
C11 C 0.82624(5) 0.29090(7) 0.45044(13) 0.01292(17) Uani 1 1 d . . . . .
C12 C 0.77725(5) 0.21852(7) 0.47152(13) 0.01260(17) Uani 1 1 d . . . . .
C13 C 0.79601(5) 0.12996(7) 0.53404(13) 0.01262(17) Uani 1 1 d . . . . .
H13 H 0.8402(7) 0.1188(10) 0.5702(18) 0.014(3) Uiso 1 1 d . . . . .
C14 C 0.75250(5) 0.05796(7) 0.55874(12) 0.01225(17) Uani 1 1 d . . . . .
C15 C 0.68764(5) 0.07972(7) 0.54067(13) 0.01320(18) Uani 1 1 d . . . . .
C16 C 0.66917(5) 0.16827(7) 0.46915(14) 0.01482(18) Uani 1 1 d . . . . .
H16 H 0.6242(7) 0.1813(10) 0.449(2) 0.017(3) Uiso 1 1 d . . . . .
C17 C 0.71251(5) 0.23579(7) 0.43033(13) 0.01432(18) Uani 1 1 d . . . . .
H17 H 0.6985(7) 0.2951(10) 0.3771(19) 0.017(3) Uiso 1 1 d . . . . .
C18 C 0.64190(5) 0.01530(7) 0.60393(14) 0.01556(19) Uani 1 1 d . . . . .
H18 H 0.5976(7) 0.0326(10) 0.5813(19) 0.017(3) Uiso 1 1 d . . . . .
C19 C 0.66015(5) -0.06283(7) 0.69796(14) 0.01638(19) Uani 1 1 d . . . . .
H19 H 0.6273(7) -0.1021(11) 0.748(2) 0.025(4) Uiso 1 1 d . . . . .
C20 C 0.88406(5) 0.26385(7) 0.38873(14) 0.01544(19) Uani 1 1 d . . . . .
H20 H 0.8906(7) 0.1977(11) 0.353(2) 0.025(4) Uiso 1 1 d . . . . .
C21 C 0.93199(5) 0.32825(8) 0.36833(15) 0.0186(2) Uani 1 1 d . . . . .
H21 H 0.9708(8) 0.3087(11) 0.321(2) 0.027(4) Uiso 1 1 d . . . . .
C22 C 0.92359(5) 0.42257(8) 0.41026(15) 0.0187(2) Uani 1 1 d . . . . .
H22 H 0.9570(8) 0.4696(11) 0.397(2) 0.028(4) Uiso 1 1 d . . . . .
C23 C 0.86718(5) 0.45138(7) 0.47219(14) 0.01612(19) Uani 1 1 d . . . . .
H23 H 0.8599(7) 0.5188(10) 0.5001(19) 0.017(3) Uiso 1 1 d . . . . .
C24 C 0.83241(5) -0.06721(7) 0.58625(13) 0.01297(18) Uani 1 1 d . . . . .
C25 C 0.86546(5) -0.03436(7) 0.44294(14) 0.01497(19) Uani 1 1 d . . . . .
H25 H 0.8455(7) 0.0081(10) 0.3572(19) 0.017(3) Uiso 1 1 d . . . . .
C26 C 0.92583(5) -0.06544(8) 0.42066(15) 0.0182(2) Uani 1 1 d . . . . .
H26 H 0.9487(7) -0.0407(11) 0.321(2) 0.025(4) Uiso 1 1 d . . . . .
C27 C 0.95511(5) -0.13116(8) 0.53952(16) 0.0202(2) Uani 1 1 d . . . . .
H27 H 0.9993(8) -0.1502(11) 0.525(2) 0.027(4) Uiso 1 1 d . . . . .
C28 C 0.92105(5) -0.16992(7) 0.67086(15) 0.0186(2) Uani 1 1 d . . . . .
H28 H 0.9393(7) -0.2187(11) 0.751(2) 0.024(4) Uiso 1 1 d . . . . .
C29 C 0.85885(5) -0.14164(7) 0.69327(14) 0.01508(19) Uani 1 1 d . . . . .
C30 C 0.82162(5) -0.19175(7) 0.81583(14) 0.0172(2) Uani 1 1 d . . . . .
H30 H 0.8422(7) -0.2399(11) 0.888(2) 0.024(4) Uiso 1 1 d . . . . .
C31 C 0.75946(5) -0.17409(7) 0.82102(14) 0.0171(2) Uani 1 1 d . . . . .
H31 H 0.7360(7) -0.2125(11) 0.901(2) 0.025(4) Uiso 1 1 d . . . . .
B1 B 0.72956(5) -0.09084(8) 0.71470(15) 0.0147(2) Uani 1 1 d . . . . .


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
F1 C1 1.3496(13) . ?
F2 C1 1.3447(13) . ?
F3 C1 1.3391(13) . ?
N1 C14 1.4179(12) . ?
N1 C24 1.4146(12) . ?
N1 B1 1.4531(14) . ?
C1 C2 1.4973(15) . ?
C2 C3 1.3876(15) . ?
C2 C7 1.3930(15) . ?
C3 H3 0.974(16) . ?
C3 C4 1.3886(14) . ?
C4 H4 0.955(17) . ?
C4 C5 1.3968(14) . ?
C5 C6 1.4029(15) . ?
C5 C8 1.4306(14) . ?
C6 H6 0.979(16) . ?
C6 C7 1.3873(15) . ?
C7 H7 0.975(17) . ?
C8 C9 1.2028(15) . ?
C9 C10 1.4318(14) . ?
C10 C11 1.4140(14) . ?
C10 C23 1.4066(14) . ?
C11 C12 1.4821(14) . ?
C11 C20 1.4033(14) . ?
C12 C13 1.3886(13) . ?
C12 C17 1.4110(14) . ?
C13 H13 0.972(14) . ?
C13 C14 1.4021(13) . ?
C14 C15 1.4124(13) . ?
C15 C16 1.4094(14) . ?
C15 C18 1.4433(14) . ?
C16 H16 0.977(15) . ?
C16 C17 1.3779(14) . ?
C17 H17 0.968(15) . ?
C18 H18 0.978(15) . ?
C18 C19 1.3531(15) . ?
C19 H19 0.992(16) . ?
C19 B1 1.5271(16) . ?
C20 H20 0.989(16) . ?
C20 C21 1.3884(15) . ?
C21 H21 0.965(16) . ?
C21 C22 1.3898(16) . ?
C22 H22 0.986(17) . ?
C22 C23 1.3841(15) . ?
C23 H23 0.994(15) . ?
C24 C25 1.4069(14) . ?
C24 C29 1.4143(14) . ?
C25 H25 0.955(15) . ?
C25 C26 1.3827(14) . ?
C26 H26 0.990(16) . ?
C26 C27 1.3995(15) . ?
C27 H27 0.993(16) . ?
C27 C28 1.3804(16) . ?
C28 H28 0.975(16) . ?
C28 C29 1.4079(15) . ?
C29 C30 1.4455(15) . ?
C30 H30 0.956(16) . ?
C30 C31 1.3521(16) . ?
C31 H31 0.976(16) . ?
C31 B1 1.5336(16) . ?

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
C14 N1 B1 119.45(8) . . ?
C24 N1 C14 120.43(8) . . ?
C24 N1 B1 120.11(8) . . ?
F1 C1 C2 111.23(9) . . ?
F2 C1 F1 105.89(9) . . ?
F2 C1 C2 112.79(9) . . ?
F3 C1 F1 106.36(9) . . ?
F3 C1 F2 106.92(9) . . ?
F3 C1 C2 113.16(9) . . ?
C3 C2 C1 120.21(10) . . ?
C3 C2 C7 120.70(10) . . ?
C7 C2 C1 118.95(9) . . ?
C2 C3 H3 119.9(9) . . ?
C2 C3 C4 119.61(10) . . ?
C4 C3 H3 120.4(9) . . ?
C3 C4 H4 119.8(10) . . ?
C3 C4 C5 120.43(10) . . ?
C5 C4 H4 119.8(10) . . ?
C4 C5 C6 119.42(9) . . ?
C4 C5 C8 119.10(9) . . ?
C6 C5 C8 121.48(9) . . ?
C5 C6 H6 120.6(9) . . ?
C7 C6 C5 120.10(10) . . ?
C7 C6 H6 119.3(9) . . ?
C2 C7 H7 121.2(10) . . ?
C6 C7 C2 119.73(10) . . ?
C6 C7 H7 119.0(10) . . ?
C9 C8 C5 177.90(11) . . ?
C8 C9 C10 172.17(11) . . ?
C11 C10 C9 123.85(9) . . ?
C23 C10 C9 116.35(9) . . ?
C23 C10 C11 119.80(9) . . ?
C10 C11 C12 123.03(9) . . ?
C20 C11 C10 117.63(9) . . ?
C20 C11 C12 119.33(9) . . ?
C13 C12 C11 118.48(9) . . ?
C13 C12 C17 118.74(9) . . ?
C17 C12 C11 122.78(9) . . ?
C12 C13 H13 119.1(8) . . ?
C12 C13 C14 121.90(9) . . ?
C14 C13 H13 118.8(8) . . ?
C13 C14 N1 121.74(9) . . ?
C13 C14 C15 118.73(9) . . ?
C15 C14 N1 119.24(9) . . ?
C14 C15 C18 120.78(9) . . ?
C16 C15 C14 118.21(9) . . ?
C16 C15 C18 120.90(9) . . ?
C15 C16 H16 118.0(8) . . ?
C17 C16 C15 121.90(9) . . ?
C17 C16 H16 120.1(8) . . ?
C12 C17 H17 120.3(8) . . ?
C16 C17 C12 119.58(9) . . ?
C16 C17 H17 120.1(8) . . ?
C15 C18 H18 116.9(8) . . ?
C19 C18 C15 121.03(9) . . ?
C19 C18 H18 122.0(8) . . ?
C18 C19 H19 118.4(9) . . ?
C18 C19 B1 119.49(9) . . ?
B1 C19 H19 122.1(9) . . ?
C11 C20 H20 119.7(9) . . ?
C21 C20 C11 121.95(9) . . ?
C21 C20 H20 118.3(9) . . ?
C20 C21 H21 120.7(10) . . ?
C20 C21 C22 120.02(10) . . ?
C22 C21 H21 119.2(10) . . ?
C21 C22 H22 121.5(9) . . ?
C23 C22 C21 119.41(10) . . ?
C23 C22 H22 119.1(9) . . ?
C10 C23 H23 118.2(8) . . ?
C22 C23 C10 121.19(10) . . ?
C22 C23 H23 120.6(8) . . ?
C25 C24 N1 122.22(9) . . ?
C25 C24 C29 118.44(9) . . ?
C29 C24 N1 119.18(9) . . ?
C24 C25 H25 119.7(8) . . ?
C26 C25 C24 120.87(9) . . ?
C26 C25 H25 119.4(8) . . ?
C25 C26 H26 119.8(9) . . ?
C25 C26 C27 120.55(10) . . ?
C27 C26 H26 119.6(9) . . ?
C26 C27 H27 119.5(9) . . ?
C28 C27 C26 118.88(10) . . ?
C28 C27 H27 121.6(9) . . ?
C27 C28 H28 120.8(9) . . ?
C27 C28 C29 121.64(10) . . ?
C29 C28 H28 117.6(9) . . ?
C24 C29 C30 120.76(9) . . ?
C28 C29 C24 118.83(9) . . ?
C28 C29 C30 120.31(9) . . ?
C29 C30 H30 117.4(9) . . ?
C31 C30 C29 121.04(10) . . ?
C31 C30 H30 121.5(9) . . ?
C30 C31 H31 117.7(9) . . ?
C30 C31 B1 119.71(10) . . ?
B1 C31 H31 122.4(9) . . ?
N1 B1 C19 116.69(9) . . ?
N1 B1 C31 116.25(9) . . ?
C19 B1 C31 127.06(9) . . ?

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
F1 C1 C2 C3 -103.88(12) . . . . ?
F1 C1 C2 C7 71.91(13) . . . . ?
F2 C1 C2 C3 137.33(10) . . . . ?
F2 C1 C2 C7 -46.89(14) . . . . ?
F3 C1 C2 C3 15.78(15) . . . . ?
F3 C1 C2 C7 -168.43(10) . . . . ?
N1 C14 C15 C16 -175.49(8) . . . . ?
N1 C14 C15 C18 8.22(14) . . . . ?
N1 C24 C25 C26 176.63(9) . . . . ?
N1 C24 C29 C28 -174.78(9) . . . . ?
N1 C24 C29 C30 8.93(14) . . . . ?
C1 C2 C3 C4 175.45(10) . . . . ?
C1 C2 C7 C6 -175.86(10) . . . . ?
C2 C3 C4 C5 -0.06(16) . . . . ?
C3 C2 C7 C6 -0.10(16) . . . . ?
C3 C4 C5 C6 0.72(16) . . . . ?
C3 C4 C5 C8 -179.18(10) . . . . ?
C4 C5 C6 C7 -1.08(16) . . . . ?
C5 C6 C7 C2 0.77(16) . . . . ?
C7 C2 C3 C4 -0.26(16) . . . . ?
C8 C5 C6 C7 178.82(10) . . . . ?
C9 C10 C11 C12 -2.20(15) . . . . ?
C9 C10 C11 C20 178.55(9) . . . . ?
C9 C10 C23 C22 -178.30(10) . . . . ?
C10 C11 C12 C13 -141.71(10) . . . . ?
C10 C11 C12 C17 38.46(14) . . . . ?
C10 C11 C20 C21 0.06(15) . . . . ?
C11 C10 C23 C22 1.00(15) . . . . ?
C11 C12 C13 C14 179.56(9) . . . . ?
C11 C12 C17 C16 -173.88(9) . . . . ?
C11 C20 C21 C22 0.31(16) . . . . ?
C12 C11 C20 C21 -179.23(9) . . . . ?
C12 C13 C14 N1 178.33(9) . . . . ?
C12 C13 C14 C15 -7.92(14) . . . . ?
C13 C12 C17 C16 6.29(14) . . . . ?
C13 C14 C15 C16 10.60(14) . . . . ?
C13 C14 C15 C18 -165.69(9) . . . . ?
C14 N1 C24 C25 -25.47(14) . . . . ?
C14 N1 C24 C29 159.29(9) . . . . ?
C14 N1 B1 C19 17.83(13) . . . . ?
C14 N1 B1 C31 -162.78(9) . . . . ?
C14 C15 C16 C17 -5.13(15) . . . . ?
C14 C15 C18 C19 6.70(15) . . . . ?
C15 C16 C17 C12 -3.41(15) . . . . ?
C15 C18 C19 B1 -8.77(15) . . . . ?
C16 C15 C18 C19 -169.49(10) . . . . ?
C17 C12 C13 C14 -0.60(14) . . . . ?
C18 C15 C16 C17 171.15(9) . . . . ?
C18 C19 B1 N1 -3.26(15) . . . . ?
C18 C19 B1 C31 177.42(10) . . . . ?
C20 C11 C12 C13 37.53(13) . . . . ?
C20 C11 C12 C17 -142.30(10) . . . . ?
C20 C21 C22 C23 -0.02(17) . . . . ?
C21 C22 C23 C10 -0.63(16) . . . . ?
C23 C10 C11 C12 178.56(9) . . . . ?
C23 C10 C11 C20 -0.69(14) . . . . ?
C24 N1 C14 C13 -25.76(13) . . . . ?
C24 N1 C14 C15 160.52(9) . . . . ?
C24 N1 B1 C19 -163.10(9) . . . . ?
C24 N1 B1 C31 16.28(13) . . . . ?
C24 C25 C26 C27 0.67(16) . . . . ?
C24 C29 C30 C31 5.38(16) . . . . ?
C25 C24 C29 C28 9.79(14) . . . . ?
C25 C24 C29 C30 -166.49(9) . . . . ?
C25 C26 C27 C28 4.98(17) . . . . ?
C26 C27 C28 C29 -3.09(17) . . . . ?
C27 C28 C29 C24 -4.34(16) . . . . ?
C27 C28 C29 C30 171.96(10) . . . . ?
C28 C29 C30 C31 -170.85(10) . . . . ?
C29 C24 C25 C26 -8.09(15) . . . . ?
C29 C30 C31 B1 -8.39(16) . . . . ?
C30 C31 B1 N1 -2.18(15) . . . . ?
C30 C31 B1 C19 177.14(10) . . . . ?
B1 N1 C14 C13 153.30(9) . . . . ?
B1 N1 C14 C15 -20.42(13) . . . . ?
B1 N1 C24 C25 155.47(10) . . . . ?
B1 N1 C24 C29 -19.77(13) . . . . ?

_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_2282_cg_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2506352'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
loop_
_audit_author_email
catherine.olguinellmeier@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V135 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-03-13
_diffrn_source_power             0.05
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5686(7)
 0.4314(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C83(H83A,H83B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16),
 C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C28(H28), C29(H29), C30(H30),
  C31(H31), C35(H35), C37(H37), C44(H44), C47(H47), C49(H49), C51(H51),
 C52(H52), C53(H53), C54(H54), C57(H57), C58(H58), C60(H60), C61(H61), C66(H66),
  C67(H67), C69(H69), C70(H70), C71(H71), C72(H72), C76(H76), C78(H78)
3.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C62(H62A,H62B,H62C), C73(H73A,H73B,H73C), C80(H80A,
 H80B,H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C83 H70 B2 Cl2 N2'
_chemical_formula_moiety         'C H2 Cl2, 2(C41 H34 B N)'
_chemical_formula_weight         1187.93
_chemical_melting_point          ?
_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'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.1693(7)
_cell_length_b                   12.1225(4)
_cell_length_c                   25.9034(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.8780(10)
_cell_angle_gamma                90
_cell_volume                     6330.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    4975
_cell_measurement_theta_min      2.301
_cell_measurement_theta_max      27.050
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 'from dichloromethane.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.386
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.562570
_exptl_absorpt_correction_T_max  0.801361
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1265 before and 0.0523 after correction.
 
For component 2:
 wR2(int) was 0.1280 before and 0.0542 after correction.
 The Ratio of minimum to maximum transmission is 0.70.

Final HKLF 4 output contains 246799 reflections, Rint = 0.0625
 (111805 with I > 3sig(I), Rint = 0.0485)
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.991
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            14435
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_theta_min         1.855
_diffrn_reflns_theta_max         27.188
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14435
_reflns_number_gt                13174
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
'Bruker BIS V6.2.15/2021-03-16 and APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+3.6706P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14435
_refine_ls_number_parameters     813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_twin_special_details            
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  0.00012
_twin_individual_twin_matrix_12  0.00011
_twin_individual_twin_matrix_13  -1.0
_twin_individual_twin_matrix_21  -1.0
_twin_individual_twin_matrix_22  -1e-05
_twin_individual_twin_matrix_23  -4e-05
_twin_individual_twin_matrix_31  -5e-05
_twin_individual_twin_matrix_32  1.0
_twin_individual_twin_matrix_33  0.08389

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'
Cl Cl 0.1484 0.1585 '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'

_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_
_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
Cl1 Cl 0.25560(3) 1.23426(5) 0.50160(2) 0.04297(15) Uani 1 1 d . . . . .
Cl2 Cl 0.40043(4) 1.24009(6) 0.49670(3) 0.05614(19) Uani 1 1 d . . . . .
C83 C 0.33180(12) 1.17984(18) 0.52540(8) 0.0351(5) Uani 1 1 d . . . . .
H83A H 0.335390 1.191657 0.563207 0.042 Uiso 1 1 calc R U . . .
H83B H 0.332415 1.099319 0.519063 0.042 Uiso 1 1 calc R U . . .
N1 N 0.40369(7) 1.30460(14) 0.25237(6) 0.0190(3) Uani 1 1 d . . . . .
C1 C 0.38730(8) 1.24249(14) 0.29609(6) 0.0164(3) Uani 1 1 d . . . . .
C2 C 0.32130(8) 1.24379(14) 0.31424(6) 0.0155(3) Uani 1 1 d . . . . .
C3 C 0.27190(8) 1.32009(14) 0.29148(7) 0.0158(3) Uani 1 1 d . . . . .
C4 C 0.28359(9) 1.36206(15) 0.24230(7) 0.0182(3) Uani 1 1 d . . . . .
C5 C 0.23165(9) 1.42102(15) 0.21560(7) 0.0210(4) Uani 1 1 d . . . . .
H5 H 0.238091 1.444917 0.181193 0.025 Uiso 1 1 calc R U . . .
C6 C 0.17336(9) 1.44387(16) 0.23799(7) 0.0228(4) Uani 1 1 d . . . . .
H6 H 0.138128 1.476788 0.218229 0.027 Uiso 1 1 calc R U . . .
C7 C 0.16486(9) 1.41867(15) 0.29095(7) 0.0202(4) Uani 1 1 d . . . . .
C8 C 0.21480(9) 1.35750(14) 0.31889(7) 0.0174(3) Uani 1 1 d . . . . .
C9 C 0.20907(9) 1.34966(15) 0.37327(7) 0.0205(4) Uani 1 1 d . . . . .
H9 H 0.242756 1.312796 0.393107 0.025 Uiso 1 1 calc R U . . .
C10 C 0.15611(10) 1.39398(16) 0.39782(8) 0.0261(4) Uani 1 1 d . . . . .
H10 H 0.154015 1.388415 0.434310 0.031 Uiso 1 1 calc R U . . .
C11 C 0.10487(10) 1.44758(17) 0.36959(8) 0.0273(4) Uani 1 1 d . . . . .
H11 H 0.067260 1.474836 0.386675 0.033 Uiso 1 1 calc R U . . .
C12 C 0.10950(9) 1.46026(16) 0.31736(8) 0.0243(4) Uani 1 1 d . . . . .
H12 H 0.075122 1.497483 0.298433 0.029 Uiso 1 1 calc R U . . .
C13 C 0.30550(9) 1.16680(14) 0.35200(6) 0.0163(3) Uani 1 1 d . . . . .
H13 H 0.260396 1.159120 0.360836 0.020 Uiso 1 1 calc R U . . .
C14 C 0.35322(9) 1.10014(14) 0.37754(6) 0.0162(3) Uani 1 1 d . . . . .
C15 C 0.42039(9) 1.11395(15) 0.36493(7) 0.0171(3) Uani 1 1 d . . . . .
C16 C 0.43529(9) 1.18031(15) 0.32254(7) 0.0176(3) Uani 1 1 d . . . . .
H16 H 0.479719 1.182859 0.311512 0.021 Uiso 1 1 calc R U . . .
C17 C 0.47234(9) 1.05841(15) 0.39475(7) 0.0178(3) Uani 1 1 d . . . . .
C18 C 0.54327(9) 1.08379(15) 0.38553(7) 0.0182(4) Uani 1 1 d . . . . .
C19 C 0.56640(9) 1.19306(16) 0.38599(7) 0.0216(4) Uani 1 1 d . . . . .
H19 H 0.536313 1.251582 0.392066 0.026 Uiso 1 1 calc R U . . .
C20 C 0.63233(9) 1.21687(16) 0.37772(7) 0.0221(4) Uani 1 1 d . . . . .
H20 H 0.646760 1.291468 0.377976 0.026 Uiso 1 1 calc R U . . .
C21 C 0.67789(9) 1.13283(17) 0.36901(7) 0.0222(4) Uani 1 1 d . . . . .
C22 C 0.65534(10) 1.02450(16) 0.36936(7) 0.0227(4) Uani 1 1 d . . . . .
H22 H 0.685812 0.966071 0.364216 0.027 Uiso 1 1 calc R U . . .
C23 C 0.58873(10) 0.99985(16) 0.37714(7) 0.0212(4) Uani 1 1 d . . . . .
H23 H 0.574373 0.925210 0.376686 0.025 Uiso 1 1 calc R U . . .
C24 C 0.74960(10) 1.15888(19) 0.36037(9) 0.0311(5) Uani 1 1 d . . . . .
H24A H 0.777712 1.102144 0.376832 0.047 Uiso 1 1 calc R U . . .
H24B H 0.760555 1.231021 0.375441 0.047 Uiso 1 1 calc R U . . .
H24C H 0.757255 1.160433 0.323213 0.047 Uiso 1 1 calc R U . . .
C25 C 0.45567(9) 0.98707(15) 0.43269(7) 0.0204(4) Uani 1 1 d . . . . .
H25 H 0.489963 0.950417 0.451962 0.024 Uiso 1 1 calc R U . . .
C26 C 0.38823(9) 0.96550(15) 0.44447(7) 0.0184(4) Uani 1 1 d . . . . .
C27 C 0.33594(9) 1.01999(14) 0.41693(6) 0.0176(3) Uani 1 1 d . . . . .
C28 C 0.27005(9) 0.99566(15) 0.42921(7) 0.0211(4) Uani 1 1 d . . . . .
H28 H 0.234516 1.030031 0.410369 0.025 Uiso 1 1 calc R U . . .
C29 C 0.25644(10) 0.92257(16) 0.46826(7) 0.0253(4) Uani 1 1 d . . . . .
H29 H 0.211689 0.906691 0.475898 0.030 Uiso 1 1 calc R U . . .
C30 C 0.30824(10) 0.87141(16) 0.49682(7) 0.0245(4) Uani 1 1 d . . . . .
H30 H 0.298609 0.822944 0.524403 0.029 Uiso 1 1 calc R U . . .
C31 C 0.37279(10) 0.89174(15) 0.48471(7) 0.0224(4) Uani 1 1 d . . . . .
H31 H 0.407682 0.855763 0.503607 0.027 Uiso 1 1 calc R U . . .
C32 C 0.47391(9) 1.3067(2) 0.23957(8) 0.0297(5) Uani 1 1 d . . . . .
H32A H 0.500343 1.334246 0.269262 0.044 Uiso 1 1 calc R U . . .
H32B H 0.479913 1.355327 0.209862 0.044 Uiso 1 1 calc R U . . .
H32C H 0.488439 1.231944 0.231025 0.044 Uiso 1 1 calc R U . . .
C33 C 0.37576(9) 1.42883(15) 0.17290(7) 0.0194(4) Uani 1 1 d . . . . .
C34 C 0.38158(9) 1.54479(16) 0.17706(7) 0.0215(4) Uani 1 1 d . . . . .
C35 C 0.40063(9) 1.60614(17) 0.13469(8) 0.0257(4) Uani 1 1 d . . . . .
H35 H 0.404292 1.683992 0.137860 0.031 Uiso 1 1 calc R U . . .
C36 C 0.41451(10) 1.55668(19) 0.08770(8) 0.0274(4) Uani 1 1 d . . . . .
C37 C 0.40998(9) 1.44269(19) 0.08421(7) 0.0265(4) Uani 1 1 d . . . . .
H37 H 0.419936 1.407577 0.052599 0.032 Uiso 1 1 calc R U . . .
C38 C 0.39114(9) 1.37811(17) 0.12604(7) 0.0222(4) Uani 1 1 d . . . . .
C39 C 0.39007(11) 1.25409(18) 0.12042(8) 0.0293(4) Uani 1 1 d . . . . .
H39A H 0.435574 1.225732 0.122558 0.044 Uiso 1 1 calc R U . . .
H39B H 0.369469 1.234302 0.086897 0.044 Uiso 1 1 calc R U . . .
H39C H 0.364463 1.221784 0.148148 0.044 Uiso 1 1 calc R U . . .
C40 C 0.43317(12) 1.6258(2) 0.04201(9) 0.0400(6) Uani 1 1 d . . . . .
H40A H 0.392976 1.656668 0.025360 0.060 Uiso 1 1 calc R U . . .
H40B H 0.456255 1.579717 0.017233 0.060 Uiso 1 1 calc R U . . .
H40C H 0.462421 1.685964 0.053744 0.060 Uiso 1 1 calc R U . . .
C41 C 0.36780(11) 1.60319(17) 0.22712(8) 0.0285(4) Uani 1 1 d . . . . .
H41A H 0.320372 1.598324 0.233889 0.043 Uiso 1 1 calc R U . . .
H41B H 0.380702 1.680877 0.224470 0.043 Uiso 1 1 calc R U . . .
H41C H 0.393401 1.568252 0.255473 0.043 Uiso 1 1 calc R U . . .
B1 B 0.35466(10) 1.35960(17) 0.22186(8) 0.0189(4) Uani 1 1 d . . . . .
N2 N 0.40418(7) 0.18779(13) 0.74047(6) 0.0195(3) Uani 1 1 d . . . . .
C42 C 0.38027(8) 0.25043(15) 0.69806(7) 0.0171(3) Uani 1 1 d . . . . .
C43 C 0.31154(8) 0.24776(14) 0.68316(6) 0.0153(3) Uani 1 1 d . . . . .
C44 C 0.28956(9) 0.32355(14) 0.64567(6) 0.0162(3) Uani 1 1 d . . . . .
H44 H 0.243179 0.330264 0.638795 0.019 Uiso 1 1 calc R U . . .
C45 C 0.33252(9) 0.39025(14) 0.61765(6) 0.0152(3) Uani 1 1 d . . . . .
C46 C 0.40182(9) 0.37953(15) 0.62822(7) 0.0168(3) Uani 1 1 d . . . . .
C47 C 0.42316(9) 0.31402(15) 0.67012(7) 0.0180(3) Uani 1 1 d . . . . .
H47 H 0.469028 0.313328 0.679708 0.022 Uiso 1 1 calc R U . . .
C48 C 0.44893(9) 0.43765(14) 0.59676(7) 0.0170(3) Uani 1 1 d . . . . .
C49 C 0.42565(9) 0.50424(15) 0.55790(7) 0.0180(3) Uani 1 1 d . . . . .
H49 H 0.456584 0.542010 0.537403 0.022 Uiso 1 1 calc R U . . .
C50 C 0.35630(9) 0.51935(15) 0.54683(7) 0.0189(4) Uani 1 1 d . . . . .
C51 C 0.33442(10) 0.58630(15) 0.50511(7) 0.0225(4) Uani 1 1 d . . . . .
H51 H 0.366085 0.621258 0.484234 0.027 Uiso 1 1 calc R U . . .
C52 C 0.26809(10) 0.60157(16) 0.49430(7) 0.0249(4) Uani 1 1 d . . . . .
H52 H 0.254055 0.644949 0.465420 0.030 Uiso 1 1 calc R U . . .
C53 C 0.22113(10) 0.55344(16) 0.52569(7) 0.0225(4) Uani 1 1 d . . . . .
H53 H 0.175263 0.567156 0.519061 0.027 Uiso 1 1 calc R U . . .
C54 C 0.24097(9) 0.48594(15) 0.56636(7) 0.0195(4) Uani 1 1 d . . . . .
H54 H 0.208554 0.452865 0.587185 0.023 Uiso 1 1 calc R U . . .
C55 C 0.30888(9) 0.46569(14) 0.57722(6) 0.0166(3) Uani 1 1 d . . . . .
C56 C 0.52144(9) 0.42027(15) 0.60688(7) 0.0169(3) Uani 1 1 d . . . . .
C57 C 0.54865(9) 0.31399(15) 0.60682(7) 0.0198(4) Uani 1 1 d . . . . .
H57 H 0.521141 0.252866 0.597854 0.024 Uiso 1 1 calc R U . . .
C58 C 0.61511(9) 0.29656(15) 0.61964(7) 0.0202(4) Uani 1 1 d . . . . .
H58 H 0.632242 0.223557 0.619882 0.024 Uiso 1 1 calc R U . . .
C59 C 0.65706(9) 0.38424(16) 0.63215(7) 0.0209(4) Uani 1 1 d . . . . .
C60 C 0.63090(10) 0.49044(16) 0.62997(8) 0.0243(4) Uani 1 1 d . . . . .
H60 H 0.659139 0.551821 0.636782 0.029 Uiso 1 1 calc R U . . .
C61 C 0.56394(9) 0.50802(15) 0.61797(7) 0.0217(4) Uani 1 1 d . . . . .
H61 H 0.547017 0.581163 0.617344 0.026 Uiso 1 1 calc R U . . .
C62 C 0.72871(10) 0.36443(18) 0.64764(8) 0.0276(4) Uani 1 1 d . . . . .
H62A H 0.756758 0.416938 0.629624 0.041 Uiso 1 1 calc R U . . .
H62B H 0.741094 0.289000 0.638358 0.041 Uiso 1 1 calc R U . . .
H62C H 0.734884 0.374479 0.685032 0.041 Uiso 1 1 calc R U . . .
C63 C 0.26604(9) 0.17183(14) 0.70881(7) 0.0165(3) Uani 1 1 d . . . . .
C64 C 0.20431(9) 0.13334(14) 0.68509(7) 0.0167(3) Uani 1 1 d . . . . .
C65 C 0.16006(9) 0.07200(15) 0.71603(7) 0.0192(4) Uani 1 1 d . . . . .
C66 C 0.17792(9) 0.04832(16) 0.76833(7) 0.0212(4) Uani 1 1 d . . . . .
H66 H 0.146464 0.015686 0.790170 0.025 Uiso 1 1 calc R U . . .
C67 C 0.24004(9) 0.07227(15) 0.78727(7) 0.0204(4) Uani 1 1 d . . . . .
H67 H 0.252749 0.049546 0.821269 0.024 Uiso 1 1 calc R U . . .
C68 C 0.28635(9) 0.13061(15) 0.75721(7) 0.0170(3) Uani 1 1 d . . . . .
C69 C 0.10036(9) 0.02925(16) 0.69366(8) 0.0231(4) Uani 1 1 d . . . . .
H69 H 0.070234 -0.008552 0.714857 0.028 Uiso 1 1 calc R U . . .
C70 C 0.08533(9) 0.04144(17) 0.64206(8) 0.0257(4) Uani 1 1 d . . . . .
H70 H 0.044707 0.013731 0.627710 0.031 Uiso 1 1 calc R U . . .
C71 C 0.13066(10) 0.09546(15) 0.61044(7) 0.0224(4) Uani 1 1 d . . . . .
H71 H 0.121615 0.100596 0.574298 0.027 Uiso 1 1 calc R U . . .
C72 C 0.18774(9) 0.14066(15) 0.63142(7) 0.0193(4) Uani 1 1 d . . . . .
H72 H 0.217102 0.178021 0.609428 0.023 Uiso 1 1 calc R U . . .
C73 C 0.47657(9) 0.1852(2) 0.74951(8) 0.0305(5) Uani 1 1 d . . . . .
H73A H 0.497714 0.157343 0.718583 0.046 Uiso 1 1 calc R U . . .
H73B H 0.487512 0.136667 0.778823 0.046 Uiso 1 1 calc R U . . .
H73C H 0.492681 0.259895 0.757161 0.046 Uiso 1 1 calc R U . . .
C74 C 0.38909(9) 0.06427(16) 0.82158(7) 0.0196(4) Uani 1 1 d . . . . .
C75 C 0.39263(9) -0.05237(16) 0.81796(7) 0.0213(4) Uani 1 1 d . . . . .
C76 C 0.41520(9) -0.11374(17) 0.86027(8) 0.0240(4) Uani 1 1 d . . . . .
H76 H 0.417860 -0.191723 0.857338 0.029 Uiso 1 1 calc R U . . .
C77 C 0.43406(9) -0.06372(18) 0.90696(8) 0.0262(4) Uani 1 1 d . . . . .
C78 C 0.43237(9) 0.05066(18) 0.90976(7) 0.0248(4) Uani 1 1 d . . . . .
H78 H 0.446360 0.085949 0.941003 0.030 Uiso 1 1 calc R U . . .
C79 C 0.41063(9) 0.11518(16) 0.86781(7) 0.0211(4) Uani 1 1 d . . . . .
C80 C 0.41318(11) 0.23931(18) 0.87246(8) 0.0296(4) Uani 1 1 d . . . . .
H80A H 0.399032 0.261315 0.906798 0.044 Uiso 1 1 calc R U . . .
H80B H 0.383503 0.272371 0.846036 0.044 Uiso 1 1 calc R U . . .
H80C H 0.458650 0.264801 0.867557 0.044 Uiso 1 1 calc R U . . .
C81 C 0.45572(12) -0.1317(2) 0.95341(9) 0.0401(6) Uani 1 1 d . . . . .
H81A H 0.500853 -0.110570 0.964552 0.060 Uiso 1 1 calc R U . . .
H81B H 0.454905 -0.210130 0.944214 0.060 Uiso 1 1 calc R U . . .
H81C H 0.425451 -0.118537 0.981595 0.060 Uiso 1 1 calc R U . . .
C82 C 0.37238(11) -0.11038(17) 0.76839(8) 0.0274(4) Uani 1 1 d . . . . .
H82A H 0.324446 -0.102356 0.762098 0.041 Uiso 1 1 calc R U . . .
H82B H 0.383621 -0.188844 0.771219 0.041 Uiso 1 1 calc R U . . .
H82C H 0.395920 -0.077633 0.739650 0.041 Uiso 1 1 calc R U . . .
B2 B 0.36081(10) 0.13274(17) 0.77365(8) 0.0190(4) Uani 1 1 d . . . . .


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
Cl1 C83 1.765(2) . ?
Cl2 C83 1.752(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
N1 C1 1.408(2) . ?
N1 C32 1.465(2) . ?
N1 B1 1.413(2) . ?
C1 C2 1.426(2) . ?
C1 C16 1.390(2) . ?
C2 C3 1.469(2) . ?
C2 C13 1.396(2) . ?
C3 C4 1.399(2) . ?
C3 C8 1.446(2) . ?
C4 C5 1.428(3) . ?
C4 B1 1.545(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.356(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.421(3) . ?
C7 C8 1.429(2) . ?
C7 C12 1.421(3) . ?
C8 C9 1.420(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.368(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.405(2) . ?
C14 C15 1.414(2) . ?
C14 C27 1.459(2) . ?
C15 C16 1.402(2) . ?
C15 C17 1.447(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.490(3) . ?
C17 C25 1.360(3) . ?
C18 C19 1.404(3) . ?
C18 C23 1.392(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(3) . ?
C21 C22 1.390(3) . ?
C21 C24 1.504(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(3) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.428(3) . ?
C26 C27 1.417(3) . ?
C26 C31 1.416(2) . ?
C27 C28 1.408(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.405(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.372(3) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.414(3) . ?
C33 C38 1.405(3) . ?
C33 B1 1.590(3) . ?
C34 C35 1.390(3) . ?
C34 C41 1.511(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(3) . ?
C36 C37 1.388(3) . ?
C36 C40 1.508(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.399(3) . ?
C38 C39 1.511(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
N2 C42 1.407(2) . ?
N2 C73 1.471(2) . ?
N2 B2 1.414(3) . ?
C42 C43 1.427(2) . ?
C42 C47 1.381(2) . ?
C43 C44 1.398(2) . ?
C43 C63 1.473(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.404(2) . ?
C45 C46 1.421(2) . ?
C45 C55 1.459(2) . ?
C46 C47 1.401(2) . ?
C46 C48 1.454(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.362(2) . ?
C48 C56 1.492(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.430(3) . ?
C50 C51 1.411(2) . ?
C50 C55 1.417(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.370(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.396(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.411(3) . ?
C56 C57 1.400(3) . ?
C56 C61 1.390(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.386(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.390(3) . ?
C59 C60 1.392(3) . ?
C59 C62 1.506(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.392(3) . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.448(2) . ?
C63 C68 1.398(2) . ?
C64 C65 1.428(2) . ?
C64 C72 1.422(2) . ?
C65 C66 1.420(3) . ?
C65 C69 1.417(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.362(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.424(2) . ?
C68 B2 1.548(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.369(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.409(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.371(3) . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.419(3) . ?
C74 C79 1.404(3) . ?
C74 B2 1.584(3) . ?
C75 C76 1.389(3) . ?
C75 C82 1.508(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.394(3) . ?
C77 C78 1.389(3) . ?
C77 C81 1.511(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.398(3) . ?
C79 C80 1.510(3) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 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
Cl1 C83 H83A 109.0 . . ?
Cl1 C83 H83B 109.0 . . ?
Cl2 C83 Cl1 112.77(13) . . ?
Cl2 C83 H83A 109.0 . . ?
Cl2 C83 H83B 109.0 . . ?
H83A C83 H83B 107.8 . . ?
C1 N1 C32 116.45(15) . . ?
C1 N1 B1 121.58(15) . . ?
B1 N1 C32 121.95(16) . . ?
N1 C1 C2 120.36(15) . . ?
C16 C1 N1 120.56(16) . . ?
C16 C1 C2 119.08(16) . . ?
C1 C2 C3 120.19(15) . . ?
C13 C2 C1 117.41(15) . . ?
C13 C2 C3 122.33(15) . . ?
C4 C3 C2 117.52(16) . . ?
C4 C3 C8 119.61(16) . . ?
C8 C3 C2 122.77(15) . . ?
C3 C4 C5 118.70(17) . . ?
C3 C4 B1 119.41(16) . . ?
C5 C4 B1 121.20(16) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.82(17) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.17(17) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 119.69(17) . . ?
C12 C7 C6 120.67(17) . . ?
C12 C7 C8 119.49(18) . . ?
C7 C8 C3 118.27(16) . . ?
C9 C8 C3 123.93(16) . . ?
C9 C8 C7 117.29(16) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.59(18) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.72(19) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.58(18) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.10(18) . . ?
C11 C12 H12 119.4 . . ?
C2 C13 H13 118.5 . . ?
C2 C13 C14 123.07(16) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C15 118.01(16) . . ?
C13 C14 C27 122.44(16) . . ?
C15 C14 C27 119.53(16) . . ?
C14 C15 C17 120.27(16) . . ?
C16 C15 C14 118.72(16) . . ?
C16 C15 C17 121.00(16) . . ?
C1 C16 C15 122.27(16) . . ?
C1 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C15 C17 C18 120.03(16) . . ?
C25 C17 C15 119.32(17) . . ?
C25 C17 C18 120.58(16) . . ?
C19 C18 C17 120.91(16) . . ?
C23 C18 C17 121.00(17) . . ?
C23 C18 C19 118.08(17) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.05(17) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.93(18) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C24 120.82(18) . . ?
C22 C21 C20 118.13(17) . . ?
C22 C21 C24 121.04(18) . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.29(17) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 120.51(18) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25 119.0 . . ?
C17 C25 C26 122.07(16) . . ?
C26 C25 H25 119.0 . . ?
C27 C26 C25 120.36(16) . . ?
C31 C26 C25 120.48(16) . . ?
C31 C26 C27 119.15(17) . . ?
C26 C27 C14 118.14(16) . . ?
C28 C27 C14 123.11(16) . . ?
C28 C27 C26 118.75(16) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.82(17) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.50(19) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.70(17) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.02(17) . . ?
C30 C31 H31 119.5 . . ?
N1 C32 H32A 109.5 . . ?
N1 C32 H32B 109.5 . . ?
N1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 B1 119.17(17) . . ?
C38 C33 C34 118.74(17) . . ?
C38 C33 B1 122.05(17) . . ?
C33 C34 C41 120.92(17) . . ?
C35 C34 C33 119.72(18) . . ?
C35 C34 C41 119.36(18) . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.88(19) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C40 120.6(2) . . ?
C37 C36 C35 118.09(18) . . ?
C37 C36 C40 121.3(2) . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.7(2) . . ?
C38 C37 H37 119.1 . . ?
C33 C38 C39 121.08(17) . . ?
C37 C38 C33 119.84(19) . . ?
C37 C38 C39 119.05(18) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N1 B1 C4 117.25(16) . . ?
N1 B1 C33 119.63(16) . . ?
C4 B1 C33 122.60(16) . . ?
C42 N2 C73 116.65(15) . . ?
C42 N2 B2 121.75(15) . . ?
B2 N2 C73 121.58(16) . . ?
N2 C42 C43 120.25(15) . . ?
C47 C42 N2 120.38(15) . . ?
C47 C42 C43 119.37(16) . . ?
C42 C43 C63 120.40(15) . . ?
C44 C43 C42 117.13(16) . . ?
C44 C43 C63 122.39(15) . . ?
C43 C44 H44 118.3 . . ?
C43 C44 C45 123.38(16) . . ?
C45 C44 H44 118.3 . . ?
C44 C45 C46 117.86(16) . . ?
C44 C45 C55 122.63(16) . . ?
C46 C45 C55 119.46(15) . . ?
C45 C46 C48 120.29(16) . . ?
C47 C46 C45 118.44(15) . . ?
C47 C46 C48 121.26(16) . . ?
C42 C47 C46 122.72(16) . . ?
C42 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
C46 C48 C56 119.20(15) . . ?
C49 C48 C46 119.06(16) . . ?
C49 C48 C56 121.71(16) . . ?
C48 C49 H49 118.8 . . ?
C48 C49 C50 122.36(16) . . ?
C50 C49 H49 118.8 . . ?
C51 C50 C49 120.44(17) . . ?
C51 C50 C55 119.33(17) . . ?
C55 C50 C49 120.22(16) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.87(17) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.07(17) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.40(18) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.65(17) . . ?
C55 C54 H54 119.7 . . ?
C50 C55 C45 118.42(16) . . ?
C54 C55 C45 123.01(16) . . ?
C54 C55 C50 118.56(16) . . ?
C57 C56 C48 120.77(16) . . ?
C61 C56 C48 121.49(16) . . ?
C61 C56 C57 117.72(16) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 C56 121.05(17) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 H58 119.5 . . ?
C57 C58 C59 121.03(17) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 C60 118.09(17) . . ?
C58 C59 C62 120.76(18) . . ?
C60 C59 C62 121.15(17) . . ?
C59 C60 H60 119.5 . . ?
C59 C60 C61 120.94(18) . . ?
C61 C60 H60 119.5 . . ?
C56 C61 C60 121.07(18) . . ?
C56 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C43 123.34(15) . . ?
C68 C63 C43 117.33(16) . . ?
C68 C63 C64 119.21(16) . . ?
C65 C64 C63 118.31(16) . . ?
C72 C64 C63 124.50(16) . . ?
C72 C64 C65 116.75(16) . . ?
C66 C65 C64 119.82(16) . . ?
C69 C65 C64 119.95(17) . . ?
C69 C65 C66 120.12(17) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.15(17) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 119.3 . . ?
C66 C67 C68 121.42(17) . . ?
C68 C67 H67 119.3 . . ?
C63 C68 C67 119.32(16) . . ?
C63 C68 B2 119.59(16) . . ?
C67 C68 B2 120.39(16) . . ?
C65 C69 H69 119.4 . . ?
C70 C69 C65 121.18(18) . . ?
C70 C69 H69 119.4 . . ?
C69 C70 H70 120.3 . . ?
C69 C70 C71 119.39(17) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 119.7 . . ?
C72 C71 C70 120.52(18) . . ?
C72 C71 H71 119.7 . . ?
C64 C72 H72 119.0 . . ?
C71 C72 C64 122.01(17) . . ?
C71 C72 H72 119.0 . . ?
N2 C73 H73A 109.5 . . ?
N2 C73 H73B 109.5 . . ?
N2 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 B2 119.20(17) . . ?
C79 C74 C75 118.67(17) . . ?
C79 C74 B2 122.13(17) . . ?
C74 C75 C82 120.53(17) . . ?
C76 C75 C74 119.83(18) . . ?
C76 C75 C82 119.64(18) . . ?
C75 C76 H76 119.2 . . ?
C75 C76 C77 121.63(19) . . ?
C77 C76 H76 119.2 . . ?
C76 C77 C81 121.1(2) . . ?
C78 C77 C76 118.24(18) . . ?
C78 C77 C81 120.6(2) . . ?
C77 C78 H78 119.1 . . ?
C77 C78 C79 121.70(19) . . ?
C79 C78 H78 119.1 . . ?
C74 C79 C80 120.99(17) . . ?
C78 C79 C74 119.85(18) . . ?
C78 C79 C80 119.12(18) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C75 C82 H82A 109.5 . . ?
C75 C82 H82B 109.5 . . ?
C75 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N2 B2 C68 117.05(16) . . ?
N2 B2 C74 120.65(16) . . ?
C68 B2 C74 121.88(16) . . ?

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 C1 C2 C3 -7.5(2) . . . . ?
N1 C1 C2 C13 169.41(16) . . . . ?
N1 C1 C16 C15 -177.37(16) . . . . ?
C1 N1 B1 C4 7.9(3) . . . . ?
C1 N1 B1 C33 179.91(16) . . . . ?
C1 C2 C3 C4 21.0(2) . . . . ?
C1 C2 C3 C8 -155.31(16) . . . . ?
C1 C2 C13 C14 9.2(2) . . . . ?
C2 C1 C16 C15 3.5(3) . . . . ?
C2 C3 C4 C5 169.53(16) . . . . ?
C2 C3 C4 B1 -19.9(2) . . . . ?
C2 C3 C8 C7 -171.13(16) . . . . ?
C2 C3 C8 C9 17.3(3) . . . . ?
C2 C13 C14 C15 1.4(3) . . . . ?
C2 C13 C14 C27 -179.99(16) . . . . ?
C3 C2 C13 C14 -174.04(16) . . . . ?
C3 C4 C5 C6 4.7(3) . . . . ?
C3 C4 B1 N1 6.0(3) . . . . ?
C3 C4 B1 C33 -165.66(17) . . . . ?
C3 C8 C9 C10 174.92(17) . . . . ?
C4 C3 C8 C7 12.6(2) . . . . ?
C4 C3 C8 C9 -158.98(17) . . . . ?
C4 C5 C6 C7 6.2(3) . . . . ?
C5 C4 B1 N1 176.40(17) . . . . ?
C5 C4 B1 C33 4.7(3) . . . . ?
C5 C6 C7 C8 -7.4(3) . . . . ?
C5 C6 C7 C12 168.14(18) . . . . ?
C6 C7 C8 C3 -1.9(3) . . . . ?
C6 C7 C8 C9 170.25(17) . . . . ?
C6 C7 C12 C11 -172.18(18) . . . . ?
C7 C8 C9 C10 3.3(3) . . . . ?
C8 C3 C4 C5 -14.0(2) . . . . ?
C8 C3 C4 B1 156.59(16) . . . . ?
C8 C7 C12 C11 3.4(3) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C9 C10 C11 C12 -3.2(3) . . . . ?
C10 C11 C12 C7 0.9(3) . . . . ?
C12 C7 C8 C3 -177.50(16) . . . . ?
C12 C7 C8 C9 -5.4(3) . . . . ?
C13 C2 C3 C4 -155.70(16) . . . . ?
C13 C2 C3 C8 28.0(3) . . . . ?
C13 C14 C15 C16 -9.6(2) . . . . ?
C13 C14 C15 C17 171.73(16) . . . . ?
C13 C14 C27 C26 -173.13(16) . . . . ?
C13 C14 C27 C28 6.0(3) . . . . ?
C14 C15 C16 C1 7.3(3) . . . . ?
C14 C15 C17 C18 -172.51(16) . . . . ?
C14 C15 C17 C25 4.5(3) . . . . ?
C14 C27 C28 C29 -177.29(17) . . . . ?
C15 C14 C27 C26 5.5(2) . . . . ?
C15 C14 C27 C28 -175.43(16) . . . . ?
C15 C17 C18 C19 52.0(2) . . . . ?
C15 C17 C18 C23 -129.11(18) . . . . ?
C15 C17 C25 C26 -0.5(3) . . . . ?
C16 C1 C2 C3 171.69(16) . . . . ?
C16 C1 C2 C13 -11.4(2) . . . . ?
C16 C15 C17 C18 8.8(3) . . . . ?
C16 C15 C17 C25 -174.21(17) . . . . ?
C17 C15 C16 C1 -174.04(17) . . . . ?
C17 C18 C19 C20 179.64(16) . . . . ?
C17 C18 C23 C22 -178.96(16) . . . . ?
C17 C25 C26 C27 -0.9(3) . . . . ?
C17 C25 C26 C31 -179.19(17) . . . . ?
C18 C17 C25 C26 176.47(16) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
C19 C18 C23 C22 -0.1(3) . . . . ?
C19 C20 C21 C22 -0.6(3) . . . . ?
C19 C20 C21 C24 -179.61(18) . . . . ?
C20 C21 C22 C23 1.3(3) . . . . ?
C21 C22 C23 C18 -1.0(3) . . . . ?
C23 C18 C19 C20 0.8(3) . . . . ?
C24 C21 C22 C23 -179.71(18) . . . . ?
C25 C17 C18 C19 -124.89(19) . . . . ?
C25 C17 C18 C23 54.0(2) . . . . ?
C25 C26 C27 C14 -1.6(2) . . . . ?
C25 C26 C27 C28 179.26(16) . . . . ?
C25 C26 C31 C30 179.18(17) . . . . ?
C26 C27 C28 C29 1.8(3) . . . . ?
C27 C14 C15 C16 171.75(16) . . . . ?
C27 C14 C15 C17 -6.9(2) . . . . ?
C27 C26 C31 C30 0.9(3) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
C28 C29 C30 C31 -2.0(3) . . . . ?
C29 C30 C31 C26 1.4(3) . . . . ?
C31 C26 C27 C14 176.72(16) . . . . ?
C31 C26 C27 C28 -2.4(3) . . . . ?
C32 N1 C1 C2 174.27(17) . . . . ?
C32 N1 C1 C16 -4.9(3) . . . . ?
C32 N1 B1 C4 -173.62(18) . . . . ?
C32 N1 B1 C33 -1.7(3) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C34 C33 C38 C37 -1.7(3) . . . . ?
C34 C33 C38 C39 176.05(18) . . . . ?
C34 C33 B1 N1 -99.9(2) . . . . ?
C34 C33 B1 C4 71.6(2) . . . . ?
C34 C35 C36 C37 -1.1(3) . . . . ?
C34 C35 C36 C40 178.26(19) . . . . ?
C35 C36 C37 C38 0.9(3) . . . . ?
C36 C37 C38 C33 0.5(3) . . . . ?
C36 C37 C38 C39 -177.36(19) . . . . ?
C38 C33 C34 C35 1.6(3) . . . . ?
C38 C33 C34 C41 -178.02(17) . . . . ?
C38 C33 B1 N1 77.8(2) . . . . ?
C38 C33 B1 C4 -110.7(2) . . . . ?
C40 C36 C37 C38 -178.43(18) . . . . ?
C41 C34 C35 C36 179.46(18) . . . . ?
B1 N1 C1 C2 -7.2(3) . . . . ?
B1 N1 C1 C16 173.64(17) . . . . ?
B1 C4 C5 C6 -165.75(18) . . . . ?
B1 C33 C34 C35 179.37(16) . . . . ?
B1 C33 C34 C41 -0.2(3) . . . . ?
B1 C33 C38 C37 -179.46(17) . . . . ?
B1 C33 C38 C39 -1.7(3) . . . . ?
N2 C42 C43 C44 171.05(16) . . . . ?
N2 C42 C43 C63 -5.7(3) . . . . ?
N2 C42 C47 C46 -178.76(17) . . . . ?
C42 N2 B2 C68 8.2(3) . . . . ?
C42 N2 B2 C74 -179.08(17) . . . . ?
C42 C43 C44 C45 8.8(3) . . . . ?
C42 C43 C63 C64 -156.02(17) . . . . ?
C42 C43 C63 C68 20.0(2) . . . . ?
C43 C42 C47 C46 2.0(3) . . . . ?
C43 C44 C45 C46 0.0(3) . . . . ?
C43 C44 C45 C55 177.48(16) . . . . ?
C43 C63 C64 C65 -171.72(16) . . . . ?
C43 C63 C64 C72 16.2(3) . . . . ?
C43 C63 C68 C67 169.55(16) . . . . ?
C43 C63 C68 B2 -20.0(2) . . . . ?
C44 C43 C63 C64 27.4(3) . . . . ?
C44 C43 C63 C68 -156.57(17) . . . . ?
C44 C45 C46 C47 -7.9(2) . . . . ?
C44 C45 C46 C48 173.49(15) . . . . ?
C44 C45 C55 C50 -172.33(16) . . . . ?
C44 C45 C55 C54 6.4(3) . . . . ?
C45 C46 C47 C42 7.1(3) . . . . ?
C45 C46 C48 C49 1.5(3) . . . . ?
C45 C46 C48 C56 -176.76(16) . . . . ?
C46 C45 C55 C50 5.1(2) . . . . ?
C46 C45 C55 C54 -176.21(17) . . . . ?
C46 C48 C49 C50 0.1(3) . . . . ?
C46 C48 C56 C57 54.9(2) . . . . ?
C46 C48 C56 C61 -123.43(19) . . . . ?
C47 C42 C43 C44 -9.7(2) . . . . ?
C47 C42 C43 C63 173.56(16) . . . . ?
C47 C46 C48 C49 -177.07(17) . . . . ?
C47 C46 C48 C56 4.7(3) . . . . ?
C48 C46 C47 C42 -174.39(17) . . . . ?
C48 C49 C50 C51 -177.91(17) . . . . ?
C48 C49 C50 C55 1.1(3) . . . . ?
C48 C56 C57 C58 -175.56(16) . . . . ?
C48 C56 C61 C60 176.65(17) . . . . ?
C49 C48 C56 C57 -123.29(19) . . . . ?
C49 C48 C56 C61 58.4(2) . . . . ?
C49 C50 C51 C52 -179.78(18) . . . . ?
C49 C50 C55 C45 -3.6(3) . . . . ?
C49 C50 C55 C54 177.62(16) . . . . ?
C50 C51 C52 C53 2.0(3) . . . . ?
C51 C50 C55 C45 175.38(16) . . . . ?
C51 C50 C55 C54 -3.4(3) . . . . ?
C51 C52 C53 C54 -3.1(3) . . . . ?
C52 C53 C54 C55 0.8(3) . . . . ?
C53 C54 C55 C45 -176.31(16) . . . . ?
C53 C54 C55 C50 2.4(3) . . . . ?
C55 C45 C46 C47 174.52(16) . . . . ?
C55 C45 C46 C48 -4.1(3) . . . . ?
C55 C50 C51 C52 1.2(3) . . . . ?
C56 C48 C49 C50 178.25(16) . . . . ?
C56 C57 C58 C59 -1.1(3) . . . . ?
C57 C56 C61 C60 -1.7(3) . . . . ?
C57 C58 C59 C60 -1.8(3) . . . . ?
C57 C58 C59 C62 178.08(17) . . . . ?
C58 C59 C60 C61 2.9(3) . . . . ?
C59 C60 C61 C56 -1.2(3) . . . . ?
C61 C56 C57 C58 2.8(3) . . . . ?
C62 C59 C60 C61 -176.98(18) . . . . ?
C63 C43 C44 C45 -174.52(16) . . . . ?
C63 C64 C65 C66 -1.4(3) . . . . ?
C63 C64 C65 C69 -177.53(16) . . . . ?
C63 C64 C72 C71 175.02(17) . . . . ?
C63 C68 B2 N2 6.6(3) . . . . ?
C63 C68 B2 C74 -165.99(17) . . . . ?
C64 C63 C68 C67 -14.3(3) . . . . ?
C64 C63 C68 B2 156.22(17) . . . . ?
C64 C65 C66 C67 -7.8(3) . . . . ?
C64 C65 C69 C70 2.9(3) . . . . ?
C65 C64 C72 C71 2.8(3) . . . . ?
C65 C66 C67 C68 6.1(3) . . . . ?
C65 C69 C70 C71 1.3(3) . . . . ?
C66 C65 C69 C70 -173.29(19) . . . . ?
C66 C67 C68 C63 5.1(3) . . . . ?
C66 C67 C68 B2 -165.28(18) . . . . ?
C67 C68 B2 N2 176.95(17) . . . . ?
C67 C68 B2 C74 4.4(3) . . . . ?
C68 C63 C64 C65 12.3(2) . . . . ?
C68 C63 C64 C72 -159.78(17) . . . . ?
C69 C65 C66 C67 168.35(18) . . . . ?
C69 C70 C71 C72 -3.4(3) . . . . ?
C70 C71 C72 C64 1.3(3) . . . . ?
C72 C64 C65 C66 171.36(17) . . . . ?
C72 C64 C65 C69 -4.8(3) . . . . ?
C73 N2 C42 C43 173.17(18) . . . . ?
C73 N2 C42 C47 -6.1(3) . . . . ?
C73 N2 B2 C68 -173.66(18) . . . . ?
C73 N2 B2 C74 -1.0(3) . . . . ?
C74 C75 C76 C77 0.7(3) . . . . ?
C75 C74 C79 C78 -2.6(3) . . . . ?
C75 C74 C79 C80 175.07(18) . . . . ?
C75 C74 B2 N2 -101.4(2) . . . . ?
C75 C74 B2 C68 70.9(2) . . . . ?
C75 C76 C77 C78 -2.6(3) . . . . ?
C75 C76 C77 C81 177.33(19) . . . . ?
C76 C77 C78 C79 1.9(3) . . . . ?
C77 C78 C79 C74 0.7(3) . . . . ?
C77 C78 C79 C80 -177.01(19) . . . . ?
C79 C74 C75 C76 1.9(3) . . . . ?
C79 C74 C75 C82 -177.76(17) . . . . ?
C79 C74 B2 N2 78.9(2) . . . . ?
C79 C74 B2 C68 -108.8(2) . . . . ?
C81 C77 C78 C79 -178.05(18) . . . . ?
C82 C75 C76 C77 -179.60(18) . . . . ?
B2 N2 C42 C43 -8.6(3) . . . . ?
B2 N2 C42 C47 172.11(18) . . . . ?
B2 C74 C75 C76 -177.82(17) . . . . ?
B2 C74 C75 C82 2.5(3) . . . . ?
B2 C74 C79 C78 177.12(17) . . . . ?
B2 C74 C79 C80 -5.2(3) . . . . ?

####################################################################### 
# 
# 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_2459_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2506355'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;

loop_
_audit_author_email
catherine.olguinellmeier@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V144 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_smtbx_masks_special_details     ?
_audit_creation_date             2024-12-02
_diffrn_source_power             0.05
_exptl_crystal_colour_primary    orange
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-H2 = N1-H1
 0.88 with sigma of 0.02
 C55A-C67A \\sim C55A-C67B
 with sigma of 0.02
 C53-C54A \\sim C53-C54B
 with sigma of 0.02
 C54A-C55A \\sim C54B-C55B
 with sigma of 0.02
 C54A-C56A \\sim C54B-C56B
 with sigma of 0.04
 C55A-C66A \\sim C55A-C66B
 with sigma of 0.04
 C54A-C67A \\sim C54B-C67A
 with sigma of 0.04
 C54A-C67B \\sim C54B-C67B
 with sigma of 0.04
 C57A-C65A \\sim C57A-C65B
 with sigma of 0.02
 C55A-C68A \\sim C55A-C68B
 with sigma of 0.04
 C55A-C56A \\sim C55B-C56B
 with sigma of 0.02
 C55A-C67A \\sim C55B-C67A
 with sigma of 0.02
 C55A-C67B \\sim C55B-C67B
 with sigma of 0.02
 C51-C55A \\sim C51-C55B
 with sigma of 0.04
 C53-C55A \\sim C53-C55B
 with sigma of 0.04
 C55A-C57A \\sim C55B-C57B
 with sigma of 0.04
 C51-C56A \\sim C51-C56B
 with sigma of 0.02
 C65A-C66A \\sim C65B-C66B
 with sigma of 0.02
 C56A-C57A \\sim C56B-C57B
 with sigma of 0.02
 C56A-C58A \\sim C56B-C58A
 with sigma of 0.04
 C56A-C65A \\sim C56B-C65A
 with sigma of 0.04
 C66A-C67A \\sim C66B-C67B
 with sigma of 0.02
 C56A-C67A \\sim C56B-C67A
 with sigma of 0.04
 C66A-C71A \\sim C66B-C71B
 with sigma of 0.02
 C56A-C67B \\sim C56B-C67B
 with sigma of 0.04
 C56A-C65B \\sim C56B-C65B
 with sigma of 0.04
 C67A-C68A \\sim C67B-C68B
 with sigma of 0.02
 C68A-C69A \\sim C68B-C69B
 with sigma of 0.02
 C69A-C70A \\sim C69B-C70B
 with sigma of 0.02
 C70A-C71A \\sim C70B-C71B
 with sigma of 0.02
 C57A-C66A \\sim C57A-C66B
 with sigma of 0.04
 C65A-C67A \\sim C65B-C67B
 with sigma of 0.04
 C65A-C71A \\sim C65B-C71B
 with sigma of 0.04
 C66A-C68A \\sim C66B-C68B
 with sigma of 0.04
 C66A-C70A \\sim C66B-C70B
 with sigma of 0.04
 C67A-C69A \\sim C67B-C69B
 with sigma of 0.04
 C67A-C71A \\sim C67B-C71B
 with sigma of 0.04
 C68A-C70A \\sim C68B-C70B
 with sigma of 0.04
 C69A-C71A \\sim C69B-C71B
 with sigma of 0.04
 C57A-C58A \\sim C57B-C58A
 with sigma of 0.02
 C57A-C65A \\sim C57B-C65A
 with sigma of 0.02
 C57A-C65B \\sim C57B-C65B
 with sigma of 0.02
 C51-C57A \\sim C51-C57B
 with sigma of 0.04
 C57A-C58A \\sim C57A-C58B
 with sigma of 0.02
 C58A-C59A \\sim C58B-C59B
 with sigma of 0.02
 C58A-C63A \\sim C58B-C63B
 with sigma of 0.02
 C58A-C57B \\sim C58B-C57B
 with sigma of 0.02
 C59A-C60A \\sim C59B-C60B
 with sigma of 0.02
 C60A-C61A \\sim C60B-C61B
 with sigma of 0.02
 C61A-C62A \\sim C61B-C62B
 with sigma of 0.02
 C61A-C64A \\sim C61B-C64B
 with sigma of 0.02
 C62A-C63A \\sim C62B-C63B
 with sigma of 0.02
 C57A-C59A \\sim C57A-C59B
 with sigma of 0.04
 C57A-C63A \\sim C57A-C63B
 with sigma of 0.04
 C58A-C60A \\sim C58B-C60B
 with sigma of 0.04
 C58A-C62A \\sim C58B-C62B
 with sigma of 0.04
 C59A-C61A \\sim C59B-C61B
 with sigma of 0.04
 C59A-C63A \\sim C59B-C63B
 with sigma of 0.04
 C59A-C57B \\sim C59B-C57B
 with sigma of 0.04
 C60A-C62A \\sim C60B-C62B
 with sigma of 0.04
 C60A-C64A \\sim C60B-C64B
 with sigma of 0.04
 C61A-C63A \\sim C61B-C63B
 with sigma of 0.04
 C62A-C64A \\sim C62B-C64B
 with sigma of 0.04
 C63A-C57B \\sim C63B-C57B
 with sigma of 0.04
 Br1A-C1 \\sim Br1B-C1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C54A \\sim C54B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C55A \\sim C55B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C56A \\sim C56B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Uanis(C55B) \\sim Ueq, Uanis(C55A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.008
Uanis(C56B) \\sim Ueq, Uanis(C56A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.008
Uanis(C54B) \\sim Ueq, Uanis(C54A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.008
4. Rigid body (RIGU) restrains
 C51, C53, C54B, C55B, C56B, C57B, C58B, C59B, C60B, C61B, C62B, C63B, C64B,
 C65B, C66B, C67B, C68B, C69B, C70B, C71B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C55A, C56A, C57A, C58A, C59A, C60A, C61A, C62A, C63A, C64A, C65A, C66A, C67A,
 C68A, C69A, C70A, C71A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: Br1A(0.5) Br1B(0.5) H53(0.5) H53A(0.5) C54A(0.5) H54A(0.5)
 C54B(0.5) H54B(0.5) C55A(0.5) C55B(0.5) C56A(0.5) C56B(0.5) C57A(0.5)
 C57B(0.5) C58A(0.5) C58B(0.5) C59A(0.5) H59A(0.5) C59B(0.5) H59B(0.5)
 C60A(0.5) H60A(0.5) C60B(0.5) H60B(0.5) C61A(0.5) C61B(0.5) C62A(0.5)
 H62A(0.5) C62B(0.5) H62B(0.5) C63A(0.5) H63A(0.5) C63B(0.5) H63B(0.5)
 C64A(0.5) H64A(0.5) H64B(0.5) H64C(0.5) C64B(0.5) H64D(0.5) H64E(0.5)
 H64F(0.5) C65A(0.5) H65A(0.5) C65B(0.5) H65B(0.5) C66A(0.5) C66B(0.5)
 C67A(0.5) C67B(0.5) C68A(0.5) H68A(0.5) C68B(0.5) H68B(0.5) C69A(0.5)
 H69A(0.5) C69B(0.5) H69B(0.5) C70A(0.5) H70A(0.5) C70B(0.5) H70B(0.5)
 C71A(0.5) H71A(0.5) C71B(0.5) H71B(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28), C31(H31),
  C34(H34), C36(H36), C42(H42), C46(H46), C47(H47), C48(H48), C49(H49),
 C53(H53), C53(H53A), C54A(H54A), C54B(H54B), C59A(H59A), C59B(H59B),
 C60A(H60A), C60B(H60B), C62A(H62A), C62B(H62B), C63A(H63A), C63B(H63B),
 C65A(H65A), C65B(H65B), C68A(H68A), C68B(H68B), C69A(H69A), C69B(H69B),
 C70A(H70A), C70B(H70B), C71A(H71A), C71B(H71B), C74(H74), C76(H76)
6.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C64A(H64A,H64B,H64C), C64B(H64D,H64E,H64F), C78(H78A,H78B,H78C),
 C79(H79A,H79B,H79C), C80(H80A,H80B,H80C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C41.50 H33.50 B Br Cl N1.50'
_chemical_formula_moiety         'C40 H31 B Br N, 0.5[CH2Cl2], 0.5[CH3CN]'
_chemical_formula_weight         679.37
_chemical_melting_point          ?
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.220(7)
_cell_length_b                   13.047(5)
_cell_length_c                   31.385(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.805(8)
_cell_angle_gamma                90
_cell_volume                     6641(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9018
_cell_measurement_theta_min      2.304
_cell_measurement_theta_max      28.541
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method 
'Crystallized from a mixture of acetonitrile and dichloromethane by solvent vapor diffusion method.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5811
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1252 before and 0.0597 after correction.
The Ratio of minimum to maximum transmission is 0.5811.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.603
_shelx_estimated_absorpt_T_max   0.926
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            182183
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_theta_min         2.003
_diffrn_reflns_theta_max         28.713
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17099
_reflns_number_gt                12894
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.15/2021-03-16 and APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
;Disordered molecule parts very initially refined with variable occupancy, but eventually fixed at 0.5 since this was the value it converged to.
Solvent mask was used; the solvent cavity is continous and likely forms solvent channels along the a axis. 
The two remaining electron density peaks above the terminal arene unit of the helicene appear peculiar. It may be a residual from the solvent mask that was not covered well. However, the electron count fits perfekt with the default settings and changing the truncation and solvent radius did not improve the situation.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+6.5956P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         17099
_refine_ls_number_parameters     961
_refine_ls_number_restraints     391
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1415
_refine_ls_wR_factor_gt          0.1287
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.199
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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_
_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
Br1A Br 0.3794(2) 0.9016(3) 0.41976(13) 0.0362(3) Uani 0.5 1 d D . P A 1
Br1B Br 0.3639(2) 0.8943(3) 0.41736(15) 0.0545(8) Uani 0.5 1 d D . P A 2
Br2 Br 0.63411(2) 0.39129(2) 0.08490(2) 0.04984(9) Uani 1 1 d . . . . .
N1 N 0.62772(10) 0.58954(13) 0.31944(5) 0.0218(3) Uani 1 1 d D . . . .
H1 H 0.6529(14) 0.5297(14) 0.3191(8) 0.026 Uiso 1 1 d D U . . .
N2 N 0.37255(10) 0.69337(13) 0.18290(6) 0.0245(3) Uani 1 1 d D . . . .
H2 H 0.3456(14) 0.7543(14) 0.1829(8) 0.029 Uiso 1 1 d D U . . .
C1 C 0.43525(13) 0.84593(17) 0.37262(7) 0.0290(4) Uani 1 1 d D . . . .
C2 C 0.42450(12) 0.88783(15) 0.33105(7) 0.0249(4) Uani 1 1 d . . . . .
C3 C 0.47403(11) 0.84697(15) 0.29784(6) 0.0216(4) Uani 1 1 d . . . . .
C4 C 0.45352(11) 0.87486(15) 0.25530(7) 0.0236(4) Uani 1 1 d . . . . .
H4 H 0.482771 0.844436 0.232542 0.028 Uiso 1 1 calc R U . . .
C5 C 0.39213(12) 0.94512(16) 0.24616(7) 0.0276(4) Uani 1 1 d . . . . .
H5 H 0.378924 0.961709 0.217388 0.033 Uiso 1 1 calc R U . . .
C6 C 0.34917(12) 0.99208(17) 0.27953(8) 0.0303(5) Uani 1 1 d . . . . .
H6 H 0.309356 1.043575 0.273350 0.036 Uiso 1 1 calc R U . . .
C7 C 0.36451(12) 0.96388(16) 0.32077(7) 0.0289(4) Uani 1 1 d . . . . .
H7 H 0.334622 0.995578 0.343000 0.035 Uiso 1 1 calc R U . . .
C8 C 0.53865(11) 0.77405(14) 0.30835(6) 0.0203(4) Uani 1 1 d . . . . .
C9 C 0.60174(11) 0.74311(15) 0.27773(6) 0.0208(4) Uani 1 1 d . . . . .
C10 C 0.63336(11) 0.80744(15) 0.24423(6) 0.0223(4) Uani 1 1 d . . . . .
C11 C 0.63248(12) 0.91908(16) 0.24648(7) 0.0251(4) Uani 1 1 d . . . . .
C12 C 0.65219(12) 0.97403(17) 0.21092(7) 0.0291(4) Uani 1 1 d . . . . .
H12 H 0.648526 1.046645 0.212095 0.035 Uiso 1 1 calc R U . . .
C13 C 0.67792(13) 0.92774(19) 0.17225(7) 0.0310(5) Uani 1 1 d . . . . .
C14 C 0.69212(12) 0.82125(18) 0.17154(7) 0.0288(4) Uani 1 1 d . . . . .
C15 C 0.72267(15) 0.7772(2) 0.13382(8) 0.0394(6) Uani 1 1 d . . . . .
H15 H 0.734176 0.705814 0.132906 0.047 Uiso 1 1 calc R U . . .
C16 C 0.73603(17) 0.8373(3) 0.09804(8) 0.0480(7) Uani 1 1 d . . . . .
H16 H 0.755910 0.806508 0.072755 0.058 Uiso 1 1 calc R U . . .
C17 C 0.72063(16) 0.9419(2) 0.09888(8) 0.0470(7) Uani 1 1 d . . . . .
H17 H 0.729181 0.982016 0.074083 0.056 Uiso 1 1 calc R U . . .
C18 C 0.69309(15) 0.9875(2) 0.13539(8) 0.0389(6) Uani 1 1 d . . . . .
H18 H 0.684129 1.059391 0.136006 0.047 Uiso 1 1 calc R U . . .
C19 C 0.67215(11) 0.76078(16) 0.20896(7) 0.0248(4) Uani 1 1 d . . . . .
C20 C 0.69224(12) 0.65500(16) 0.21120(6) 0.0251(4) Uani 1 1 d . . . . .
H20 H 0.714778 0.621790 0.187077 0.030 Uiso 1 1 calc R U . . .
C21 C 0.67951(11) 0.60046(15) 0.24766(7) 0.0239(4) Uani 1 1 d . . . . .
H21 H 0.700164 0.532548 0.250113 0.029 Uiso 1 1 calc R U . . .
C22 C 0.63592(11) 0.64426(15) 0.28172(6) 0.0210(4) Uani 1 1 d . . . . .
C23 C 0.62052(12) 0.97596(15) 0.28699(7) 0.0257(4) Uani 1 1 d . . . . .
C24 C 0.65995(12) 0.94587(16) 0.32496(7) 0.0264(4) Uani 1 1 d . . . . .
H24 H 0.693792 0.886441 0.325259 0.032 Uiso 1 1 calc R U . . .
C25 C 0.65016(14) 1.00184(17) 0.36213(8) 0.0338(5) Uani 1 1 d . . . . .
H25 H 0.677983 0.980667 0.387469 0.041 Uiso 1 1 calc R U . . .
C26 C 0.59999(16) 1.08889(19) 0.36287(9) 0.0399(6) Uani 1 1 d . . . . .
C27 C 0.56172(15) 1.11927(18) 0.32480(9) 0.0383(5) Uani 1 1 d . . . . .
H27 H 0.527731 1.178567 0.324505 0.046 Uiso 1 1 calc R U . . .
C28 C 0.57237(13) 1.06469(16) 0.28752(8) 0.0327(5) Uani 1 1 d . . . . .
H28 H 0.546584 1.087857 0.261919 0.039 Uiso 1 1 calc R U . . .
C29 C 0.5867(2) 1.1474(2) 0.40361(10) 0.0606(8) Uani 1 1 d . . . . .
H29A H 0.627079 1.125113 0.425184 0.091 Uiso 1 1 calc R U . . .
H29B H 0.530851 1.134184 0.413850 0.091 Uiso 1 1 calc R U . . .
H29C H 0.593364 1.220912 0.398283 0.091 Uiso 1 1 calc R U . . .
C30 C 0.53859(11) 0.72711(15) 0.34841(6) 0.0218(4) Uani 1 1 d . . . . .
C31 C 0.48556(13) 0.76516(16) 0.38049(7) 0.0272(4) Uani 1 1 d . . . . .
H31 H 0.485467 0.733506 0.407751 0.033 Uiso 1 1 calc R U . . .
C32 C 0.59377(11) 0.56965(15) 0.40034(6) 0.0214(4) Uani 1 1 d . . . . .
C33 C 0.55542(11) 0.47394(15) 0.40586(6) 0.0221(4) Uani 1 1 d . . . . .
C34 C 0.56001(12) 0.42450(16) 0.44531(6) 0.0247(4) Uani 1 1 d . . . . .
H34 H 0.533853 0.359857 0.448510 0.030 Uiso 1 1 calc R U . . .
C35 C 0.60178(12) 0.46717(16) 0.48008(6) 0.0260(4) Uani 1 1 d . . . . .
C36 C 0.63908(13) 0.56272(17) 0.47468(7) 0.0285(4) Uani 1 1 d . . . . .
H36 H 0.667034 0.593781 0.498135 0.034 Uiso 1 1 calc R U . . .
C37 C 0.63612(13) 0.61372(16) 0.43540(7) 0.0260(4) Uani 1 1 d . . . . .
C38 C 0.68289(16) 0.71348(18) 0.43012(8) 0.0369(5) Uani 1 1 d . . . . .
H38A H 0.728605 0.703035 0.410498 0.055 Uiso 1 1 calc R U . . .
H38B H 0.704682 0.735869 0.457873 0.055 Uiso 1 1 calc R U . . .
H38C H 0.645602 0.765994 0.418571 0.055 Uiso 1 1 calc R U . . .
C39 C 0.60555(16) 0.41094(19) 0.52211(7) 0.0355(5) Uani 1 1 d . . . . .
H39A H 0.552844 0.376381 0.526911 0.053 Uiso 1 1 calc R U . . .
H39B H 0.616324 0.459942 0.545186 0.053 Uiso 1 1 calc R U . . .
H39C H 0.649916 0.359997 0.521503 0.053 Uiso 1 1 calc R U . . .
C40 C 0.50917(14) 0.42281(18) 0.36950(7) 0.0322(5) Uani 1 1 d . . . . .
H40A H 0.548337 0.387231 0.351162 0.048 Uiso 1 1 calc R U . . .
H40B H 0.479369 0.474800 0.352825 0.048 Uiso 1 1 calc R U . . .
H40C H 0.469828 0.373256 0.380930 0.048 Uiso 1 1 calc R U . . .
C41 C 0.56839(13) 0.44038(17) 0.13037(7) 0.0294(4) Uani 1 1 d . . . . .
C42 C 0.51689(13) 0.52060(17) 0.12228(7) 0.0284(4) Uani 1 1 d . . . . .
H42 H 0.517060 0.552429 0.095061 0.034 Uiso 1 1 calc R U . . .
C43 C 0.46295(12) 0.55725(15) 0.15404(7) 0.0235(4) Uani 1 1 d . . . . .
C44 C 0.46186(11) 0.50914(15) 0.19386(6) 0.0224(4) Uani 1 1 d . . . . .
C45 C 0.52644(11) 0.43634(15) 0.20460(7) 0.0238(4) Uani 1 1 d . . . . .
C46 C 0.54566(12) 0.40684(16) 0.24705(7) 0.0280(4) Uani 1 1 d . . . . .
H46 H 0.515616 0.436211 0.269772 0.034 Uiso 1 1 calc R U . . .
C47 C 0.60697(13) 0.33646(17) 0.25620(8) 0.0328(5) Uani 1 1 d . . . . .
H47 H 0.619490 0.319212 0.284983 0.039 Uiso 1 1 calc R U . . .
C48 C 0.65064(13) 0.29055(17) 0.22323(8) 0.0346(5) Uani 1 1 d . . . . .
H48 H 0.689683 0.238166 0.229427 0.042 Uiso 1 1 calc R U . . .
C49 C 0.63717(13) 0.32100(17) 0.18207(8) 0.0323(5) Uani 1 1 d . . . . .
H49 H 0.668287 0.290690 0.159958 0.039 Uiso 1 1 calc R U . . .
C50 C 0.57752(12) 0.39714(16) 0.17167(7) 0.0268(4) Uani 1 1 d . . . . .
C51 C 0.39774(11) 0.53922(16) 0.22406(6) 0.0231(4) Uani 1 1 d D . . . .
C52 C 0.36347(11) 0.63743(16) 0.22034(6) 0.0240(4) Uani 1 1 d . . . . .
C53 C 0.31865(12) 0.67990(18) 0.25424(7) 0.0297(4) Uani 1 1 d D . . . .
H53 H 0.298133 0.748095 0.253704 0.036 Uiso 0.5 1 calc R U P B 1
H53A H 0.298076 0.747475 0.250339 0.036 Uiso 0.5 1 calc R U P C 2
C54A C 0.3062(5) 0.6110(4) 0.2902(2) 0.0255(7) Uani 0.5 1 d D U P D 1
H54A H 0.282292 0.638923 0.315089 0.031 Uiso 0.5 1 calc R U P D 1
C54B C 0.3029(5) 0.6360(4) 0.2900(2) 0.0256(7) Uani 0.5 1 d D U P D 2
H54B H 0.279133 0.672362 0.312992 0.031 Uiso 0.5 1 calc R U P D 2
C55A C 0.3274(4) 0.5047(4) 0.2908(2) 0.0228(7) Uani 0.5 1 d D U P D 1
C55B C 0.3229(4) 0.5307(4) 0.2932(2) 0.0227(6) Uani 0.5 1 d D U P D 2
C56A C 0.3670(5) 0.4642(5) 0.2545(2) 0.0207(8) Uani 0.5 1 d D U P D 1
C56B C 0.3638(5) 0.4822(5) 0.2590(2) 0.0206(8) Uani 0.5 1 d D U P D 2
C57A C 0.3713(8) 0.3531(5) 0.2506(3) 0.0232(13) Uani 0.5 1 d D . P D 1
C57B C 0.3627(8) 0.3713(5) 0.2566(3) 0.0216(12) Uani 0.5 1 d D . P D 2
C58A C 0.3804(9) 0.3013(7) 0.2086(3) 0.0248(15) Uani 0.5 1 d D . P D 1
C58B C 0.3775(8) 0.3132(7) 0.2170(3) 0.0221(14) Uani 0.5 1 d D . P D 2
C59A C 0.3354(11) 0.3352(13) 0.1728(4) 0.028(2) Uani 0.5 1 d D . P D 1
H59A H 0.300892 0.393681 0.175088 0.034 Uiso 0.5 1 calc R U P D 1
C59B C 0.3443(11) 0.3436(12) 0.1773(4) 0.0244(18) Uani 0.5 1 d D . P D 2
H59B H 0.310345 0.402916 0.175934 0.029 Uiso 0.5 1 calc R U P D 2
C60A C 0.3406(8) 0.2844(10) 0.1341(4) 0.033(2) Uani 0.5 1 d D . P D 1
H60A H 0.309478 0.308625 0.110266 0.039 Uiso 0.5 1 calc R U P D 1
C60B C 0.3595(7) 0.2895(10) 0.1400(3) 0.032(2) Uani 0.5 1 d D . P D 2
H60B H 0.336310 0.312552 0.113739 0.038 Uiso 0.5 1 calc R U P D 2
C61A C 0.3906(7) 0.1987(8) 0.1297(3) 0.0408(19) Uani 0.5 1 d D . P D 1
C61B C 0.4094(6) 0.2004(8) 0.1409(3) 0.0368(16) Uani 0.5 1 d D . P D 2
C62A C 0.4337(7) 0.1635(7) 0.1660(3) 0.0373(17) Uani 0.5 1 d D . P D 1
H62A H 0.467425 0.104234 0.163833 0.045 Uiso 0.5 1 calc R U P D 1
C62B C 0.4410(6) 0.1695(7) 0.1802(2) 0.0338(16) Uani 0.5 1 d D . P D 2
H62B H 0.474203 0.109603 0.181898 0.041 Uiso 0.5 1 calc R U P D 2
C63A C 0.4285(7) 0.2122(7) 0.2043(3) 0.0325(17) Uani 0.5 1 d D . P D 1
H63A H 0.457609 0.185745 0.228381 0.039 Uiso 0.5 1 calc R U P D 1
C63B C 0.4254(6) 0.2238(7) 0.2169(2) 0.0266(14) Uani 0.5 1 d D . P D 2
H63B H 0.447918 0.199649 0.243125 0.032 Uiso 0.5 1 calc R U P D 2
C64A C 0.3978(8) 0.1453(9) 0.0871(3) 0.061(3) Uani 0.5 1 d D . P D 1
H64A H 0.349008 0.160711 0.069488 0.092 Uiso 0.5 1 calc R U P D 1
H64B H 0.401562 0.071081 0.091645 0.092 Uiso 0.5 1 calc R U P D 1
H64C H 0.447314 0.169396 0.072724 0.092 Uiso 0.5 1 calc R U P D 1
C64B C 0.4284(7) 0.1461(9) 0.0997(3) 0.060(3) Uani 0.5 1 d D . P D 2
H64D H 0.387571 0.092056 0.094534 0.090 Uiso 0.5 1 calc R U P D 2
H64E H 0.483588 0.115709 0.101674 0.090 Uiso 0.5 1 calc R U P D 2
H64F H 0.426485 0.195437 0.076143 0.090 Uiso 0.5 1 calc R U P D 2
C65A C 0.3547(6) 0.2936(6) 0.2851(2) 0.0278(13) Uani 0.5 1 d D . P D 1
H65A H 0.360086 0.221395 0.282383 0.033 Uiso 0.5 1 calc R U P D 1
C65B C 0.3426(6) 0.3176(6) 0.2924(2) 0.0268(13) Uani 0.5 1 d D . P D 2
H65B H 0.348057 0.245131 0.292191 0.032 Uiso 0.5 1 calc R U P D 2
C66A C 0.3300(5) 0.3334(5) 0.3248(2) 0.0301(13) Uani 0.5 1 d D . P D 1
C66B C 0.3141(4) 0.3656(5) 0.32990(18) 0.0257(11) Uani 0.5 1 d D . P D 2
C67A C 0.3092(5) 0.4388(5) 0.3280(2) 0.0280(12) Uani 0.5 1 d D . P D 1
C67B C 0.3016(5) 0.4725(5) 0.3297(2) 0.0254(11) Uani 0.5 1 d D . P D 2
C68A C 0.2777(4) 0.4766(5) 0.36665(19) 0.0329(12) Uani 0.5 1 d D . P D 1
H68A H 0.262555 0.546666 0.368833 0.039 Uiso 0.5 1 calc R U P D 1
C68B C 0.2678(4) 0.5189(5) 0.36625(19) 0.0306(11) Uani 0.5 1 d D . P D 2
H68B H 0.255977 0.590213 0.366279 0.037 Uiso 0.5 1 calc R U P D 2
C69A C 0.2686(4) 0.4117(6) 0.40174(18) 0.0369(13) Uani 0.5 1 d D . P D 1
H69A H 0.245380 0.437054 0.427287 0.044 Uiso 0.5 1 calc R U P D 1
C69B C 0.2521(4) 0.4602(6) 0.40197(18) 0.0397(12) Uani 0.5 1 d D . P D 2
H69B H 0.231617 0.492457 0.426820 0.048 Uiso 0.5 1 calc R U P D 2
C70A C 0.2937(4) 0.3099(5) 0.3991(2) 0.0396(12) Uani 0.5 1 d D . P D 1
H70A H 0.292225 0.267366 0.423614 0.048 Uiso 0.5 1 calc R U P D 1
C70B C 0.2657(4) 0.3542(7) 0.40214(16) 0.0361(11) Uani 0.5 1 d D . P D 2
H70B H 0.254355 0.314770 0.426817 0.043 Uiso 0.5 1 calc R U P D 2
C71A C 0.3205(4) 0.2711(5) 0.36131(19) 0.0370(12) Uani 0.5 1 d D . P D 1
H71A H 0.333089 0.200106 0.359480 0.044 Uiso 0.5 1 calc R U P D 1
C71B C 0.2953(4) 0.3085(5) 0.36669(17) 0.0358(12) Uani 0.5 1 d D . P D 2
H71B H 0.303501 0.236363 0.366617 0.043 Uiso 0.5 1 calc R U P D 2
C72 C 0.40765(12) 0.71349(15) 0.10220(7) 0.0237(4) Uani 1 1 d . . . . .
C73 C 0.44553(12) 0.80908(15) 0.09631(7) 0.0243(4) Uani 1 1 d . . . . .
C74 C 0.44131(12) 0.85770(16) 0.05669(7) 0.0271(4) Uani 1 1 d . . . . .
H74 H 0.468263 0.921704 0.053087 0.033 Uiso 1 1 calc R U . . .
C75 C 0.39844(13) 0.81449(17) 0.02226(7) 0.0295(4) Uani 1 1 d . . . . .
C76 C 0.36100(14) 0.71987(17) 0.02798(7) 0.0298(4) Uani 1 1 d . . . . .
H76 H 0.332038 0.689116 0.004775 0.036 Uiso 1 1 calc R U . . .
C77 C 0.36496(12) 0.66873(16) 0.06722(7) 0.0259(4) Uani 1 1 d . . . . .
C78 C 0.32024(16) 0.56779(18) 0.07222(8) 0.0369(5) Uani 1 1 d . . . . .
H78A H 0.280269 0.573515 0.095229 0.055 Uiso 1 1 calc R U . . .
H78B H 0.360168 0.513724 0.079150 0.055 Uiso 1 1 calc R U . . .
H78C H 0.291307 0.550749 0.045531 0.055 Uiso 1 1 calc R U . . .
C79 C 0.39212(17) 0.8705(2) -0.01989(8) 0.0420(6) Uani 1 1 d . . . . .
H79A H 0.338705 0.905368 -0.022038 0.063 Uiso 1 1 calc R U . . .
H79B H 0.397015 0.821271 -0.043292 0.063 Uiso 1 1 calc R U . . .
H79C H 0.436554 0.921181 -0.021614 0.063 Uiso 1 1 calc R U . . .
C80 C 0.48971(15) 0.86294(18) 0.13268(8) 0.0359(5) Uani 1 1 d . . . . .
H80A H 0.531881 0.908763 0.121270 0.054 Uiso 1 1 calc R U . . .
H80B H 0.515947 0.811952 0.151364 0.054 Uiso 1 1 calc R U . . .
H80C H 0.449933 0.903004 0.148978 0.054 Uiso 1 1 calc R U . . .
B1 B 0.58920(13) 0.62802(17) 0.35629(7) 0.0215(4) Uani 1 1 d . . . . .
B2 B 0.41193(13) 0.65551(17) 0.14608(7) 0.0228(4) Uani 1 1 d . . . . .


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
Br1A C1 1.891(4) . ?
Br1B C1 1.938(5) . ?
Br2 C41 1.904(2) . ?
N1 H1 0.881(16) . ?
N1 C22 1.391(3) . ?
N1 B1 1.414(3) . ?
N2 H2 0.907(16) . ?
N2 C52 1.393(3) . ?
N2 B2 1.417(3) . ?
C1 C2 1.423(3) . ?
C1 C31 1.353(3) . ?
C2 C3 1.428(3) . ?
C2 C7 1.424(3) . ?
C3 C4 1.419(3) . ?
C3 C8 1.450(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.365(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.470(3) . ?
C8 C30 1.398(3) . ?
C9 C10 1.445(3) . ?
C9 C22 1.409(3) . ?
C10 C11 1.458(3) . ?
C10 C19 1.418(3) . ?
C11 C12 1.368(3) . ?
C11 C23 1.487(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.423(3) . ?
C13 C14 1.409(3) . ?
C13 C18 1.419(3) . ?
C14 C15 1.412(3) . ?
C14 C19 1.455(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.371(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.420(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.411(3) . ?
C23 C24 1.401(3) . ?
C23 C28 1.397(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(3) . ?
C26 C27 1.396(4) . ?
C26 C29 1.507(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(4) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.423(3) . ?
C30 B1 1.549(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.407(3) . ?
C32 C37 1.411(3) . ?
C32 B1 1.579(3) . ?
C33 C34 1.397(3) . ?
C33 C40 1.512(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(3) . ?
C35 C36 1.397(3) . ?
C35 C39 1.510(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.401(3) . ?
C37 C38 1.517(3) . ?
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 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.361(3) . ?
C41 C50 1.420(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.418(3) . ?
C43 C44 1.399(3) . ?
C43 B2 1.544(3) . ?
C44 C45 1.450(3) . ?
C44 C51 1.470(3) . ?
C45 C46 1.417(3) . ?
C45 C50 1.428(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.397(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.366(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.421(3) . ?
C51 C52 1.401(3) . ?
C51 C56A 1.460(7) . ?
C51 C56B 1.441(7) . ?
C52 C53 1.411(3) . ?
C53 H53 0.9500 . ?
C53 H53A 0.9500 . ?
C53 C54A 1.459(7) . ?
C53 C54B 1.289(7) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.429(6) . ?
C54B H54B 0.9500 . ?
C54B C55B 1.415(6) . ?
C55A C56A 1.419(6) . ?
C55A C67A 1.483(8) . ?
C55B C56B 1.418(6) . ?
C55B C67B 1.423(8) . ?
C56A C57A 1.457(7) . ?
C56B C57B 1.449(7) . ?
C57A C58A 1.492(8) . ?
C57A C65A 1.363(9) . ?
C57B C58B 1.479(7) . ?
C57B C65B 1.369(9) . ?
C58A C59A 1.402(8) . ?
C58A C63A 1.407(7) . ?
C58B C59B 1.407(8) . ?
C58B C63B 1.401(7) . ?
C59A H59A 0.9500 . ?
C59A C60A 1.387(8) . ?
C59B H59B 0.9500 . ?
C59B C60B 1.392(8) . ?
C60A H60A 0.9500 . ?
C60A C61A 1.391(8) . ?
C60B H60B 0.9500 . ?
C60B C61B 1.416(8) . ?
C61A C62A 1.407(9) . ?
C61A C64A 1.511(8) . ?
C61B C62B 1.391(8) . ?
C61B C64B 1.509(8) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.363(8) . ?
C62B H62B 0.9500 . ?
C62B C63B 1.377(8) . ?
C63A H63A 0.9500 . ?
C63B H63B 0.9500 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65A H65A 0.9500 . ?
C65A C66A 1.413(8) . ?
C65B H65B 0.9500 . ?
C65B C66B 1.415(7) . ?
C66A C67A 1.420(8) . ?
C66A C71A 1.415(7) . ?
C66B C67B 1.410(8) . ?
C66B C71B 1.411(7) . ?
C67A C68A 1.411(7) . ?
C67B C68B 1.414(7) . ?
C68A H68A 0.9500 . ?
C68A C69A 1.398(8) . ?
C68B H68B 0.9500 . ?
C68B C69B 1.384(7) . ?
C69A H69A 0.9500 . ?
C69A C70A 1.392(9) . ?
C69B H69B 0.9500 . ?
C69B C70B 1.401(10) . ?
C70A H70A 0.9500 . ?
C70A C71A 1.366(8) . ?
C70B H70B 0.9500 . ?
C70B C71B 1.356(8) . ?
C71A H71A 0.9500 . ?
C71B H71B 0.9500 . ?
C72 C73 1.404(3) . ?
C72 C77 1.416(3) . ?
C72 B2 1.572(3) . ?
C73 C74 1.397(3) . ?
C73 C80 1.512(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.396(3) . ?
C75 C76 1.389(3) . ?
C75 C79 1.514(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.401(3) . ?
C77 C78 1.513(3) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 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
C22 N1 H1 113.2(16) . . ?
C22 N1 B1 124.24(17) . . ?
B1 N1 H1 122.4(16) . . ?
C52 N2 H2 113.7(16) . . ?
C52 N2 B2 124.01(18) . . ?
B2 N2 H2 121.9(16) . . ?
C2 C1 Br1A 121.04(19) . . ?
C2 C1 Br1B 118.2(2) . . ?
C31 C1 Br1A 116.8(2) . . ?
C31 C1 Br1B 119.1(2) . . ?
C31 C1 C2 122.16(19) . . ?
C1 C2 C3 117.57(18) . . ?
C1 C2 C7 123.38(19) . . ?
C7 C2 C3 118.98(19) . . ?
C2 C3 C8 119.41(18) . . ?
C4 C3 C2 117.65(18) . . ?
C4 C3 C8 122.79(18) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.7(2) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.20(19) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.2(2) . . ?
C6 C7 H7 119.4 . . ?
C3 C8 C9 122.61(17) . . ?
C30 C8 C3 118.83(17) . . ?
C30 C8 C9 118.47(17) . . ?
C10 C9 C8 125.00(17) . . ?
C22 C9 C8 118.04(17) . . ?
C22 C9 C10 116.94(17) . . ?
C9 C10 C11 122.76(18) . . ?
C19 C10 C9 118.98(18) . . ?
C19 C10 C11 118.11(18) . . ?
C10 C11 C23 122.76(18) . . ?
C12 C11 C10 118.8(2) . . ?
C12 C11 C23 118.08(19) . . ?
C11 C12 H12 118.4 . . ?
C11 C12 C13 123.2(2) . . ?
C13 C12 H12 118.4 . . ?
C14 C13 C12 118.81(19) . . ?
C14 C13 C18 119.9(2) . . ?
C18 C13 C12 121.2(2) . . ?
C13 C14 C15 118.3(2) . . ?
C13 C14 C19 118.9(2) . . ?
C15 C14 C19 122.7(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.3(3) . . ?
C17 C18 H18 119.8 . . ?
C10 C19 C14 120.2(2) . . ?
C10 C19 C20 118.86(18) . . ?
C20 C19 C14 120.90(19) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.71(19) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.47(19) . . ?
C22 C21 H21 119.8 . . ?
N1 C22 C9 120.22(17) . . ?
N1 C22 C21 119.48(18) . . ?
C9 C22 C21 120.30(18) . . ?
C24 C23 C11 121.60(18) . . ?
C28 C23 C11 120.2(2) . . ?
C28 C23 C24 118.1(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(2) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C29 121.1(3) . . ?
C27 C26 C25 117.9(2) . . ?
C27 C26 C29 121.0(2) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(2) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 H28 119.5 . . ?
C27 C28 C23 120.9(2) . . ?
C27 C28 H28 119.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C8 C30 C31 119.44(18) . . ?
C8 C30 B1 120.12(17) . . ?
C31 C30 B1 120.16(18) . . ?
C1 C31 C30 120.76(19) . . ?
C1 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C33 C32 C37 118.48(18) . . ?
C33 C32 B1 121.36(17) . . ?
C37 C32 B1 120.16(18) . . ?
C32 C33 C40 120.95(18) . . ?
C34 C33 C32 120.05(18) . . ?
C34 C33 C40 119.01(18) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 C33 121.95(19) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 C36 117.93(19) . . ?
C34 C35 C39 120.2(2) . . ?
C36 C35 C39 121.8(2) . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.4(2) . . ?
C37 C36 H36 119.3 . . ?
C32 C37 C38 120.21(19) . . ?
C36 C37 C32 120.18(19) . . ?
C36 C37 C38 119.52(19) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C40 H40A 109.5 . . ?
C33 C40 H40B 109.5 . . ?
C33 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 Br2 117.89(17) . . ?
C42 C41 C50 122.12(19) . . ?
C50 C41 Br2 119.89(15) . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.8(2) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 B2 120.04(18) . . ?
C44 C43 C42 119.48(18) . . ?
C44 C43 B2 120.24(18) . . ?
C43 C44 C45 118.92(17) . . ?
C43 C44 C51 118.30(17) . . ?
C45 C44 C51 122.68(18) . . ?
C46 C45 C44 123.04(19) . . ?
C46 C45 C50 117.44(19) . . ?
C50 C45 C44 119.38(19) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.6(2) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.1(2) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(2) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 119.3 . . ?
C48 C49 C50 121.3(2) . . ?
C50 C49 H49 119.3 . . ?
C41 C50 C45 117.67(18) . . ?
C41 C50 C49 123.3(2) . . ?
C49 C50 C45 118.9(2) . . ?
C52 C51 C44 118.28(18) . . ?
C52 C51 C56A 122.0(3) . . ?
C52 C51 C56B 112.4(3) . . ?
C56A C51 C44 119.6(3) . . ?
C56B C51 C44 129.3(3) . . ?
N2 C52 C51 120.21(18) . . ?
N2 C52 C53 119.49(19) . . ?
C51 C52 C53 120.3(2) . . ?
C52 C53 H53 122.6 . . ?
C52 C53 H53A 116.8 . . ?
C52 C53 C54A 114.8(3) . . ?
C54A C53 H53 122.6 . . ?
C54B C53 C52 126.4(3) . . ?
C54B C53 H53A 116.8 . . ?
C53 C54A H54A 117.5 . . ?
C55A C54A C53 124.9(5) . . ?
C55A C54A H54A 117.5 . . ?
C53 C54B H54B 121.8 . . ?
C53 C54B C55B 116.4(5) . . ?
C55B C54B H54B 121.8 . . ?
C54A C55A C67A 121.5(5) . . ?
C56A C55A C54A 117.6(5) . . ?
C56A C55A C67A 120.9(5) . . ?
C54B C55B C56B 119.3(6) . . ?
C54B C55B C67B 121.1(5) . . ?
C56B C55B C67B 119.6(5) . . ?
C55A C56A C51 116.0(5) . . ?
C55A C56A C57A 117.4(5) . . ?
C57A C56A C51 126.6(5) . . ?
C51 C56B C57B 118.7(5) . . ?
C55B C56B C51 122.2(5) . . ?
C55B C56B C57B 118.7(5) . . ?
C56A C57A C58A 122.0(7) . . ?
C65A C57A C56A 119.3(6) . . ?
C65A C57A C58A 117.9(6) . . ?
C56B C57B C58B 123.6(7) . . ?
C65B C57B C56B 118.1(6) . . ?
C65B C57B C58B 118.2(6) . . ?
C59A C58A C57A 120.6(7) . . ?
C59A C58A C63A 117.9(7) . . ?
C63A C58A C57A 121.3(7) . . ?
C59B C58B C57B 122.3(7) . . ?
C63B C58B C57B 121.7(6) . . ?
C63B C58B C59B 116.1(7) . . ?
C58A C59A H59A 119.5 . . ?
C60A C59A C58A 120.9(8) . . ?
C60A C59A H59A 119.5 . . ?
C58B C59B H59B 119.0 . . ?
C60B C59B C58B 122.0(8) . . ?
C60B C59B H59B 119.0 . . ?
C59A C60A H60A 119.5 . . ?
C59A C60A C61A 120.9(8) . . ?
C61A C60A H60A 119.5 . . ?
C59B C60B H60B 119.7 . . ?
C59B C60B C61B 120.5(8) . . ?
C61B C60B H60B 119.7 . . ?
C60A C61A C62A 117.7(7) . . ?
C60A C61A C64A 120.7(7) . . ?
C62A C61A C64A 121.5(6) . . ?
C60B C61B C64B 119.5(8) . . ?
C62B C61B C60B 117.3(6) . . ?
C62B C61B C64B 123.2(7) . . ?
C61A C62A H62A 119.1 . . ?
C63A C62A C61A 121.8(6) . . ?
C63A C62A H62A 119.1 . . ?
C61B C62B H62B 119.2 . . ?
C63B C62B C61B 121.5(6) . . ?
C63B C62B H62B 119.2 . . ?
C58A C63A H63A 119.7 . . ?
C62A C63A C58A 120.6(7) . . ?
C62A C63A H63A 119.7 . . ?
C58B C63B H63B 118.7 . . ?
C62B C63B C58B 122.5(6) . . ?
C62B C63B H63B 118.7 . . ?
C61A C64A H64A 109.5 . . ?
C61A C64A H64B 109.5 . . ?
C61A C64A H64C 109.5 . . ?
H64A C64A H64B 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C61B C64B H64D 109.5 . . ?
C61B C64B H64E 109.5 . . ?
C61B C64B H64F 109.5 . . ?
H64D C64B H64E 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C57A C65A H65A 118.2 . . ?
C57A C65A C66A 123.6(6) . . ?
C66A C65A H65A 118.2 . . ?
C57B C65B H65B 118.6 . . ?
C57B C65B C66B 122.8(6) . . ?
C66B C65B H65B 118.6 . . ?
C65A C66A C67A 119.3(5) . . ?
C65A C66A C71A 122.5(6) . . ?
C71A C66A C67A 118.1(6) . . ?
C67B C66B C65B 118.9(5) . . ?
C67B C66B C71B 119.5(5) . . ?
C71B C66B C65B 121.5(6) . . ?
C66A C67A C55A 117.1(5) . . ?
C68A C67A C55A 123.6(6) . . ?
C68A C67A C66A 119.2(5) . . ?
C66B C67B C55B 119.7(5) . . ?
C66B C67B C68B 118.6(5) . . ?
C68B C67B C55B 121.8(6) . . ?
C67A C68A H68A 119.7 . . ?
C69A C68A C67A 120.6(6) . . ?
C69A C68A H68A 119.7 . . ?
C67B C68B H68B 120.1 . . ?
C69B C68B C67B 119.9(6) . . ?
C69B C68B H68B 120.1 . . ?
C68A C69A H69A 120.1 . . ?
C70A C69A C68A 119.7(6) . . ?
C70A C69A H69A 120.1 . . ?
C68B C69B H69B 119.4 . . ?
C68B C69B C70B 121.2(6) . . ?
C70B C69B H69B 119.4 . . ?
C69A C70A H70A 119.9 . . ?
C71A C70A C69A 120.2(5) . . ?
C71A C70A H70A 119.9 . . ?
C69B C70B H70B 120.4 . . ?
C71B C70B C69B 119.3(6) . . ?
C71B C70B H70B 120.4 . . ?
C66A C71A H71A 119.0 . . ?
C70A C71A C66A 121.9(6) . . ?
C70A C71A H71A 119.0 . . ?
C66B C71B H71B 119.3 . . ?
C70B C71B C66B 121.5(6) . . ?
C70B C71B H71B 119.3 . . ?
C73 C72 C77 118.34(19) . . ?
C73 C72 B2 121.93(18) . . ?
C77 C72 B2 119.73(18) . . ?
C72 C73 C80 121.14(19) . . ?
C74 C73 C72 120.31(19) . . ?
C74 C73 C80 118.54(19) . . ?
C73 C74 H74 119.2 . . ?
C75 C74 C73 121.6(2) . . ?
C75 C74 H74 119.2 . . ?
C74 C75 C79 120.6(2) . . ?
C76 C75 C74 118.2(2) . . ?
C76 C75 C79 121.2(2) . . ?
C75 C76 H76 119.3 . . ?
C75 C76 C77 121.5(2) . . ?
C77 C76 H76 119.3 . . ?
C72 C77 C78 120.57(19) . . ?
C76 C77 C72 120.06(19) . . ?
C76 C77 C78 119.3(2) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C79 H79A 109.5 . . ?
C75 C79 H79B 109.5 . . ?
C75 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C73 C80 H80A 109.5 . . ?
C73 C80 H80B 109.5 . . ?
C73 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N1 B1 C30 113.88(18) . . ?
N1 B1 C32 121.93(18) . . ?
C30 B1 C32 124.08(18) . . ?
N2 B2 C43 113.84(18) . . ?
N2 B2 C72 122.13(18) . . ?
C43 B2 C72 123.93(18) . . ?

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
Br1A C1 C2 C3 174.9(2) . . . . ?
Br1A C1 C2 C7 -8.4(3) . . . . ?
Br1A C1 C31 C30 -171.3(2) . . . . ?
Br1B C1 C2 C3 -176.2(2) . . . . ?
Br1B C1 C2 C7 0.5(3) . . . . ?
Br1B C1 C31 C30 179.7(2) . . . . ?
Br2 C41 C42 C43 176.49(16) . . . . ?
Br2 C41 C50 C45 -179.68(15) . . . . ?
Br2 C41 C50 C49 3.4(3) . . . . ?
N2 C52 C53 C54A 174.3(4) . . . . ?
N2 C52 C53 C54B 177.5(5) . . . . ?
C1 C2 C3 C4 168.91(19) . . . . ?
C1 C2 C3 C8 -6.8(3) . . . . ?
C1 C2 C7 C6 -171.4(2) . . . . ?
C2 C1 C31 C30 8.5(3) . . . . ?
C2 C3 C4 C5 4.9(3) . . . . ?
C2 C3 C8 C9 -168.40(18) . . . . ?
C2 C3 C8 C30 15.0(3) . . . . ?
C3 C2 C7 C6 5.3(3) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C3 C8 C9 C10 30.7(3) . . . . ?
C3 C8 C9 C22 -150.93(18) . . . . ?
C3 C8 C30 C31 -11.7(3) . . . . ?
C3 C8 C30 B1 162.18(17) . . . . ?
C4 C3 C8 C9 16.1(3) . . . . ?
C4 C3 C8 C30 -160.45(18) . . . . ?
C4 C5 C6 C7 -4.0(3) . . . . ?
C5 C6 C7 C2 0.8(3) . . . . ?
C7 C2 C3 C4 -8.0(3) . . . . ?
C7 C2 C3 C8 176.31(18) . . . . ?
C8 C3 C4 C5 -179.50(18) . . . . ?
C8 C9 C10 C11 25.2(3) . . . . ?
C8 C9 C10 C19 -159.38(18) . . . . ?
C8 C9 C22 N1 -17.3(3) . . . . ?
C8 C9 C22 C21 163.38(17) . . . . ?
C8 C30 C31 C1 0.1(3) . . . . ?
C8 C30 B1 N1 -4.3(3) . . . . ?
C8 C30 B1 C32 179.53(18) . . . . ?
C9 C8 C30 C31 171.60(18) . . . . ?
C9 C8 C30 B1 -14.5(3) . . . . ?
C9 C10 C11 C12 -170.43(18) . . . . ?
C9 C10 C11 C23 16.8(3) . . . . ?
C9 C10 C19 C14 169.66(17) . . . . ?
C9 C10 C19 C20 -11.4(3) . . . . ?
C10 C9 C22 N1 161.12(17) . . . . ?
C10 C9 C22 C21 -18.2(3) . . . . ?
C10 C11 C12 C13 -3.5(3) . . . . ?
C10 C11 C23 C24 42.6(3) . . . . ?
C10 C11 C23 C28 -140.6(2) . . . . ?
C10 C19 C20 C21 -4.3(3) . . . . ?
C11 C10 C19 C14 -14.7(3) . . . . ?
C11 C10 C19 C20 164.28(17) . . . . ?
C11 C12 C13 C14 -6.8(3) . . . . ?
C11 C12 C13 C18 176.3(2) . . . . ?
C11 C23 C24 C25 177.89(19) . . . . ?
C11 C23 C28 C27 -179.0(2) . . . . ?
C12 C11 C23 C24 -130.2(2) . . . . ?
C12 C11 C23 C28 46.5(3) . . . . ?
C12 C13 C14 C15 -176.02(19) . . . . ?
C12 C13 C14 C19 6.1(3) . . . . ?
C12 C13 C18 C17 177.7(2) . . . . ?
C13 C14 C15 C16 -1.8(3) . . . . ?
C13 C14 C19 C10 4.7(3) . . . . ?
C13 C14 C19 C20 -174.27(18) . . . . ?
C14 C13 C18 C17 0.8(3) . . . . ?
C14 C15 C16 C17 0.8(4) . . . . ?
C14 C19 C20 C21 174.65(18) . . . . ?
C15 C14 C19 C10 -173.1(2) . . . . ?
C15 C14 C19 C20 7.9(3) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C16 C17 C18 C13 -1.8(4) . . . . ?
C18 C13 C14 C15 1.0(3) . . . . ?
C18 C13 C14 C19 -176.89(19) . . . . ?
C19 C10 C11 C12 14.1(3) . . . . ?
C19 C10 C11 C23 -158.71(18) . . . . ?
C19 C14 C15 C16 176.0(2) . . . . ?
C19 C20 C21 C22 8.7(3) . . . . ?
C20 C21 C22 N1 -176.38(18) . . . . ?
C20 C21 C22 C9 2.9(3) . . . . ?
C22 N1 B1 C30 13.4(3) . . . . ?
C22 N1 B1 C32 -170.27(17) . . . . ?
C22 C9 C10 C11 -153.19(18) . . . . ?
C22 C9 C10 C19 22.3(3) . . . . ?
C23 C11 C12 C13 169.65(18) . . . . ?
C23 C24 C25 C26 0.8(3) . . . . ?
C24 C23 C28 C27 -2.1(3) . . . . ?
C24 C25 C26 C27 -1.6(4) . . . . ?
C24 C25 C26 C29 177.6(3) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C26 C27 C28 C23 1.3(4) . . . . ?
C28 C23 C24 C25 1.1(3) . . . . ?
C29 C26 C27 C28 -178.7(3) . . . . ?
C30 C8 C9 C10 -152.69(19) . . . . ?
C30 C8 C9 C22 25.6(3) . . . . ?
C31 C1 C2 C3 -4.9(3) . . . . ?
C31 C1 C2 C7 171.8(2) . . . . ?
C31 C30 B1 N1 169.57(18) . . . . ?
C31 C30 B1 C32 -6.6(3) . . . . ?
C32 C33 C34 C35 0.1(3) . . . . ?
C33 C32 C37 C36 -0.3(3) . . . . ?
C33 C32 C37 C38 176.11(19) . . . . ?
C33 C32 B1 N1 -66.5(3) . . . . ?
C33 C32 B1 C30 109.4(2) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C33 C34 C35 C39 -179.74(19) . . . . ?
C34 C35 C36 C37 -1.1(3) . . . . ?
C35 C36 C37 C32 1.0(3) . . . . ?
C35 C36 C37 C38 -175.4(2) . . . . ?
C37 C32 C33 C34 -0.2(3) . . . . ?
C37 C32 C33 C40 -179.96(19) . . . . ?
C37 C32 B1 N1 114.2(2) . . . . ?
C37 C32 B1 C30 -69.9(3) . . . . ?
C39 C35 C36 C37 179.2(2) . . . . ?
C40 C33 C34 C35 179.83(19) . . . . ?
C41 C42 C43 C44 -1.1(3) . . . . ?
C41 C42 C43 B2 173.3(2) . . . . ?
C42 C41 C50 C45 4.0(3) . . . . ?
C42 C41 C50 C49 -172.9(2) . . . . ?
C42 C43 C44 C45 11.8(3) . . . . ?
C42 C43 C44 C51 -171.74(18) . . . . ?
C42 C43 B2 N2 -169.17(19) . . . . ?
C42 C43 B2 C72 7.1(3) . . . . ?
C43 C44 C45 C46 160.73(19) . . . . ?
C43 C44 C45 C50 -14.7(3) . . . . ?
C43 C44 C51 C52 -25.5(3) . . . . ?
C43 C44 C51 C56A 149.5(4) . . . . ?
C43 C44 C51 C56B 155.7(5) . . . . ?
C44 C43 B2 N2 5.1(3) . . . . ?
C44 C43 B2 C72 -178.56(18) . . . . ?
C44 C45 C46 C47 179.30(19) . . . . ?
C44 C45 C50 C41 6.9(3) . . . . ?
C44 C45 C50 C49 -176.06(18) . . . . ?
C44 C51 C52 N2 17.3(3) . . . . ?
C44 C51 C52 C53 -163.47(18) . . . . ?
C44 C51 C56A C55A 159.8(5) . . . . ?
C44 C51 C56A C57A -21.8(10) . . . . ?
C44 C51 C56B C55B 159.2(5) . . . . ?
C44 C51 C56B C57B -28.3(10) . . . . ?
C45 C44 C51 C52 150.80(19) . . . . ?
C45 C44 C51 C56A -34.2(5) . . . . ?
C45 C44 C51 C56B -27.9(5) . . . . ?
C45 C46 C47 C48 -1.5(3) . . . . ?
C46 C45 C50 C41 -168.82(19) . . . . ?
C46 C45 C50 C49 8.2(3) . . . . ?
C46 C47 C48 C49 5.1(3) . . . . ?
C47 C48 C49 C50 -1.8(3) . . . . ?
C48 C49 C50 C41 171.9(2) . . . . ?
C48 C49 C50 C45 -5.0(3) . . . . ?
C50 C41 C42 C43 -7.1(3) . . . . ?
C50 C45 C46 C47 -5.2(3) . . . . ?
C51 C44 C45 C46 -15.6(3) . . . . ?
C51 C44 C45 C50 168.96(18) . . . . ?
C51 C52 C53 C54A -4.9(4) . . . . ?
C51 C52 C53 C54B -1.7(5) . . . . ?
C51 C56A C57A C58A -22.5(14) . . . . ?
C51 C56A C57A C65A 167.2(10) . . . . ?
C51 C56B C57B C58B -13.7(13) . . . . ?
C51 C56B C57B C65B 169.8(9) . . . . ?
C52 N2 B2 C43 -14.3(3) . . . . ?
C52 N2 B2 C72 169.36(18) . . . . ?
C52 C51 C56A C55A -25.3(9) . . . . ?
C52 C51 C56A C57A 153.1(8) . . . . ?
C52 C51 C56B C55B -19.6(9) . . . . ?
C52 C51 C56B C57B 152.9(7) . . . . ?
C52 C53 C54A C55A -7.4(9) . . . . ?
C52 C53 C54B C55B -9.1(9) . . . . ?
C53 C54A C55A C56A 3.2(11) . . . . ?
C53 C54A C55A C67A -177.2(7) . . . . ?
C53 C54B C55B C56B 4.6(11) . . . . ?
C53 C54B C55B C67B -174.5(7) . . . . ?
C54A C55A C56A C51 12.5(10) . . . . ?
C54A C55A C56A C57A -166.1(8) . . . . ?
C54A C55A C67A C66A 177.8(7) . . . . ?
C54A C55A C67A C68A -6.3(12) . . . . ?
C54B C55B C56B C51 10.3(11) . . . . ?
C54B C55B C56B C57B -162.2(8) . . . . ?
C54B C55B C67B C66B 173.0(7) . . . . ?
C54B C55B C67B C68B -6.9(12) . . . . ?
C55A C56A C57A C58A 155.9(9) . . . . ?
C55A C56A C57A C65A -14.4(14) . . . . ?
C55A C67A C68A C69A -174.5(7) . . . . ?
C55B C56B C57B C58B 159.1(9) . . . . ?
C55B C56B C57B C65B -17.4(14) . . . . ?
C55B C67B C68B C69B -176.6(7) . . . . ?
C56A C51 C52 N2 -157.6(4) . . . . ?
C56A C51 C52 C53 21.6(5) . . . . ?
C56A C55A C67A C66A -2.6(11) . . . . ?
C56A C55A C67A C68A 173.3(8) . . . . ?
C56A C57A C58A C59A -42.0(17) . . . . ?
C56A C57A C58A C63A 143.4(12) . . . . ?
C56A C57A C65A C66A 2.6(16) . . . . ?
C56B C51 C52 N2 -163.7(4) . . . . ?
C56B C51 C52 C53 15.5(5) . . . . ?
C56B C55B C67B C66B -6.2(11) . . . . ?
C56B C55B C67B C68B 174.0(7) . . . . ?
C56B C57B C58B C59B -41.5(17) . . . . ?
C56B C57B C58B C63B 138.9(12) . . . . ?
C56B C57B C65B C66B 7.3(15) . . . . ?
C57A C58A C59A C60A -177.0(14) . . . . ?
C57A C58A C63A C62A 177.5(10) . . . . ?
C57A C65A C66A C67A 9.6(13) . . . . ?
C57A C65A C66A C71A -174.0(10) . . . . ?
C57B C58B C59B C60B 178.9(14) . . . . ?
C57B C58B C63B C62B -178.9(9) . . . . ?
C57B C65B C66B C67B 3.4(13) . . . . ?
C57B C65B C66B C71B -178.8(10) . . . . ?
C58A C57A C65A C66A -168.0(9) . . . . ?
C58A C59A C60A C61A 0(2) . . . . ?
C58B C57B C65B C66B -169.3(8) . . . . ?
C58B C59B C60B C61B 0(2) . . . . ?
C59A C58A C63A C62A 2.9(17) . . . . ?
C59A C60A C61A C62A 1.8(18) . . . . ?
C59A C60A C61A C64A -178.4(14) . . . . ?
C59B C58B C63B C62B 1.5(16) . . . . ?
C59B C60B C61B C62B 0.7(17) . . . . ?
C59B C60B C61B C64B -177.0(13) . . . . ?
C60A C61A C62A C63A -1.2(14) . . . . ?
C60B C61B C62B C63B -0.7(13) . . . . ?
C61A C62A C63A C58A -1.2(14) . . . . ?
C61B C62B C63B C58B -0.4(13) . . . . ?
C63A C58A C59A C60A -2(2) . . . . ?
C63B C58B C59B C60B -1(2) . . . . ?
C64A C61A C62A C63A 179.0(10) . . . . ?
C64B C61B C62B C63B 176.9(9) . . . . ?
C65A C57A C58A C59A 128.3(15) . . . . ?
C65A C57A C58A C63A -46.2(15) . . . . ?
C65A C66A C67A C55A -9.3(10) . . . . ?
C65A C66A C67A C68A 174.5(8) . . . . ?
C65A C66A C71A C70A -177.6(7) . . . . ?
C65B C57B C58B C59B 135.0(15) . . . . ?
C65B C57B C58B C63B -44.6(15) . . . . ?
C65B C66B C67B C55B -4.1(10) . . . . ?
C65B C66B C67B C68B 175.8(7) . . . . ?
C65B C66B C71B C70B -178.1(7) . . . . ?
C66A C67A C68A C69A 1.4(11) . . . . ?
C66B C67B C68B C69B 3.5(10) . . . . ?
C67A C55A C56A C51 -167.2(7) . . . . ?
C67A C55A C56A C57A 14.3(12) . . . . ?
C67A C66A C71A C70A -1.3(10) . . . . ?
C67A C68A C69A C70A 2.4(10) . . . . ?
C67B C55B C56B C51 -170.6(7) . . . . ?
C67B C55B C56B C57B 16.9(12) . . . . ?
C67B C66B C71B C70B -0.3(9) . . . . ?
C67B C68B C69B C70B -2.7(10) . . . . ?
C68A C69A C70A C71A -5.6(9) . . . . ?
C68B C69B C70B C71B 0.3(9) . . . . ?
C69A C70A C71A C66A 5.1(9) . . . . ?
C69B C70B C71B C66B 1.2(9) . . . . ?
C71A C66A C67A C55A 174.2(8) . . . . ?
C71A C66A C67A C68A -2.0(10) . . . . ?
C71B C66B C67B C55B 178.1(7) . . . . ?
C71B C66B C67B C68B -2.0(9) . . . . ?
C72 C73 C74 C75 1.3(3) . . . . ?
C73 C72 C77 C76 -0.2(3) . . . . ?
C73 C72 C77 C78 -177.64(19) . . . . ?
C73 C72 B2 N2 67.0(3) . . . . ?
C73 C72 B2 C43 -109.0(2) . . . . ?
C73 C74 C75 C76 -1.3(3) . . . . ?
C73 C74 C75 C79 177.7(2) . . . . ?
C74 C75 C76 C77 0.6(3) . . . . ?
C75 C76 C77 C72 0.2(3) . . . . ?
C75 C76 C77 C78 177.6(2) . . . . ?
C77 C72 C73 C74 -0.5(3) . . . . ?
C77 C72 C73 C80 177.93(19) . . . . ?
C77 C72 B2 N2 -113.3(2) . . . . ?
C77 C72 B2 C43 70.7(3) . . . . ?
C79 C75 C76 C77 -178.5(2) . . . . ?
C80 C73 C74 C75 -177.1(2) . . . . ?
B1 N1 C22 C9 -2.8(3) . . . . ?
B1 N1 C22 C21 176.52(18) . . . . ?
B1 C30 C31 C1 -173.8(2) . . . . ?
B1 C32 C33 C34 -179.52(18) . . . . ?
B1 C32 C33 C40 0.8(3) . . . . ?
B1 C32 C37 C36 178.98(18) . . . . ?
B1 C32 C37 C38 -4.6(3) . . . . ?
B2 N2 C52 C51 3.2(3) . . . . ?
B2 N2 C52 C53 -176.00(19) . . . . ?
B2 C43 C44 C45 -162.56(18) . . . . ?
B2 C43 C44 C51 13.9(3) . . . . ?
B2 C72 C73 C74 179.17(18) . . . . ?
B2 C72 C73 C80 -2.4(3) . . . . ?
B2 C72 C77 C76 -179.89(18) . . . . ?
B2 C72 C77 C78 2.7(3) . . . . ?

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.755 0.000 0.500 471.7 126.3 '2 CH2Cl2,2 CH3CN'
2 -0.724 0.500 0.000 471.7 126.3 '2 CH2Cl2,2 CH3CN'

####################################################################### 
# 
# 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_2296_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2506346'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
loop_
_audit_author_email
catherine.olguinellmeier@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-03-27
_diffrn_source_power             0.07
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-H1
 0.88 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C33(H33), C35(H35)
3.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C41 H32 B Cl N2'
_chemical_formula_moiety         'C39 H29 B Cl N, C2 H3 N'
_chemical_formula_weight         598.94
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.3058(10)
_cell_length_b                   12.2298(10)
_cell_length_c                   31.682(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3218.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9814
_cell_measurement_theta_min      2.534
_cell_measurement_theta_max      28.634
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 'Crystallized from acetonitril.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8850
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1045 before and 0.0479 after correction.
The Ratio of minimum to maximum transmission is 0.8850.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.997
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            86758
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_theta_min         2.104
_diffrn_reflns_theta_max         28.714
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8317
_reflns_number_gt                7669
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS 8.5.1.2 Release/2023-09-07 and APEX5 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+1.3796P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         8317
_refine_ls_number_parameters     413
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.000(17)
_refine_ls_abs_structure_details 
;
 Flack x determined using 3155 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'
Cl Cl 0.1484 0.1585 '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'

_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_
_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
Cl1 Cl 0.41931(8) 0.03553(5) 0.57356(2) 0.03019(14) Uani 1 1 d . . . . .
N1 N 0.8085(2) 0.57333(15) 0.66604(6) 0.0179(3) Uani 1 1 d D . . . .
H1 H 0.877(3) 0.6275(19) 0.6671(8) 0.021 Uiso 1 1 d D U . . .
C1 C 0.5006(3) 0.08544(18) 0.62056(7) 0.0209(4) Uani 1 1 d . . . . .
C2 C 0.4268(3) 0.05850(16) 0.65835(7) 0.0206(4) Uani 1 1 d . . . . .
H2 H 0.337704 0.009809 0.658869 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4855(2) 0.10405(17) 0.69557(7) 0.0176(4) Uani 1 1 d . . . . .
H3 H 0.435799 0.086070 0.721668 0.021 Uiso 1 1 calc R U . . .
C4 C 0.6168(2) 0.17599(16) 0.69512(6) 0.0154(4) Uani 1 1 d . . . . .
C5 C 0.6735(2) 0.22753(16) 0.73522(6) 0.0150(4) Uani 1 1 d . . . . .
C6 C 0.7259(2) 0.34149(16) 0.73786(6) 0.0143(4) Uani 1 1 d . . . . .
C7 C 0.8216(2) 0.37240(16) 0.77318(6) 0.0152(4) Uani 1 1 d . . . . .
C8 C 0.9114(2) 0.47086(17) 0.77104(6) 0.0171(4) Uani 1 1 d . . . . .
H8 H 0.972630 0.493558 0.794806 0.021 Uiso 1 1 calc R U . . .
C9 C 0.9113(3) 0.53338(17) 0.73550(6) 0.0179(4) Uani 1 1 d . . . . .
H9 H 0.983085 0.593584 0.733214 0.021 Uiso 1 1 calc R U . . .
C10 C 0.8052(2) 0.50910(16) 0.70208(6) 0.0161(4) Uani 1 1 d . . . . .
C11 C 0.6967(2) 0.42143(16) 0.70513(6) 0.0147(4) Uani 1 1 d . . . . .
C12 C 0.5663(2) 0.41418(16) 0.67399(6) 0.0149(4) Uani 1 1 d . . . . .
C13 C 0.4131(2) 0.36400(16) 0.68356(6) 0.0151(4) Uani 1 1 d . . . . .
C14 C 0.3064(2) 0.33909(16) 0.64969(7) 0.0168(4) Uani 1 1 d . . . . .
C15 C 0.1577(3) 0.28709(17) 0.65860(7) 0.0202(4) Uani 1 1 d . . . . .
H15 H 0.088845 0.266460 0.636019 0.024 Uiso 1 1 calc R U . . .
C16 C 0.1120(2) 0.26615(17) 0.69948(7) 0.0200(4) Uani 1 1 d . . . . .
H16 H 0.012994 0.229960 0.704993 0.024 Uiso 1 1 calc R U . . .
C17 C 0.2115(3) 0.29822(17) 0.73313(7) 0.0191(4) Uani 1 1 d . . . . .
H17 H 0.176578 0.287314 0.761378 0.023 Uiso 1 1 calc R U . . .
C18 C 0.3590(2) 0.34526(16) 0.72550(6) 0.0164(4) Uani 1 1 d . . . . .
H18 H 0.425630 0.365530 0.748574 0.020 Uiso 1 1 calc R U . . .
C19 C 0.3454(3) 0.37306(17) 0.60797(7) 0.0188(4) Uani 1 1 d . . . . .
H19 H 0.281201 0.350034 0.584801 0.023 Uiso 1 1 calc R U . . .
C20 C 0.4762(3) 0.43915(17) 0.60142(7) 0.0186(4) Uani 1 1 d . . . . .
H20 H 0.493005 0.469702 0.574205 0.022 Uiso 1 1 calc R U . . .
C21 C 0.5875(3) 0.46331(17) 0.63427(6) 0.0168(4) Uani 1 1 d . . . . .
C22 C 0.8312(2) 0.30225(16) 0.81009(6) 0.0152(4) Uani 1 1 d . . . . .
C23 C 0.7600(2) 0.19763(17) 0.80826(6) 0.0163(4) Uani 1 1 d . . . . .
C24 C 0.6899(2) 0.16144(17) 0.76955(6) 0.0163(4) Uani 1 1 d . . . . .
H24 H 0.653096 0.088058 0.767656 0.020 Uiso 1 1 calc R U . . .
C25 C 0.7670(3) 0.12754(18) 0.84363(7) 0.0192(4) Uani 1 1 d . . . . .
H25 H 0.721870 0.056307 0.841860 0.023 Uiso 1 1 calc R U . . .
C26 C 0.8380(3) 0.16102(18) 0.88050(7) 0.0209(4) Uani 1 1 d . . . . .
H26 H 0.840238 0.113742 0.904280 0.025 Uiso 1 1 calc R U . . .
C27 C 0.9076(3) 0.26567(18) 0.88294(7) 0.0207(4) Uani 1 1 d . . . . .
H27 H 0.955833 0.289346 0.908538 0.025 Uiso 1 1 calc R U . . .
C28 C 0.9060(3) 0.33409(18) 0.84834(6) 0.0197(4) Uani 1 1 d . . . . .
H28 H 0.956014 0.403791 0.850192 0.024 Uiso 1 1 calc R U . . .
C29 C 0.6932(2) 0.19667(17) 0.65656(7) 0.0182(4) Uani 1 1 d . . . . .
H29 H 0.786505 0.241595 0.655942 0.022 Uiso 1 1 calc R U . . .
C30 C 0.6346(3) 0.15237(17) 0.61909(7) 0.0205(4) Uani 1 1 d . . . . .
H30 H 0.685890 0.167891 0.592962 0.025 Uiso 1 1 calc R U . . .
C31 C 0.7460(2) 0.62622(17) 0.58930(6) 0.0176(4) Uani 1 1 d . . . . .
C32 C 0.8316(3) 0.58495(18) 0.55421(7) 0.0206(4) Uani 1 1 d . . . . .
C33 C 0.8667(3) 0.6534(2) 0.52025(7) 0.0230(4) Uani 1 1 d . . . . .
H33 H 0.924917 0.625135 0.496875 0.028 Uiso 1 1 calc R U . . .
C34 C 0.8181(3) 0.76260(19) 0.51985(7) 0.0225(4) Uani 1 1 d . . . . .
C35 C 0.7323(3) 0.80218(19) 0.55429(7) 0.0214(4) Uani 1 1 d . . . . .
H35 H 0.697609 0.876213 0.554295 0.026 Uiso 1 1 calc R U . . .
C36 C 0.6957(3) 0.73591(18) 0.58884(7) 0.0195(4) Uani 1 1 d . . . . .
C37 C 0.6036(3) 0.78451(19) 0.62551(7) 0.0265(5) Uani 1 1 d . . . . .
H37A H 0.584580 0.727899 0.646827 0.040 Uiso 1 1 calc R U . . .
H37B H 0.500237 0.813014 0.615473 0.040 Uiso 1 1 calc R U . . .
H37C H 0.666496 0.844112 0.638003 0.040 Uiso 1 1 calc R U . . .
C38 C 0.8619(3) 0.8358(2) 0.48323(8) 0.0341(6) Uani 1 1 d . . . . .
H38A H 0.793989 0.901333 0.483748 0.051 Uiso 1 1 calc R U . . .
H38B H 0.844934 0.796429 0.456669 0.051 Uiso 1 1 calc R U . . .
H38C H 0.975286 0.857267 0.485517 0.051 Uiso 1 1 calc R U . . .
C39 C 0.8902(3) 0.4676(2) 0.55386(8) 0.0276(5) Uani 1 1 d . . . . .
H39A H 0.960073 0.455040 0.578307 0.041 Uiso 1 1 calc R U . . .
H39B H 0.950767 0.453887 0.527855 0.041 Uiso 1 1 calc R U . . .
H39C H 0.797592 0.418094 0.555206 0.041 Uiso 1 1 calc R U . . .
B1 B 0.7173(3) 0.55237(19) 0.62919(7) 0.0175(4) Uani 1 1 d . . . . .
N2 N -0.2421(5) 0.1771(4) 0.50224(9) 0.0858(14) Uani 1 1 d . . . . .
C40 C -0.1118(6) 0.1408(5) 0.51456(13) 0.0780(14) Uani 1 1 d . . . . .
C41 C 0.0394(6) 0.1121(5) 0.53392(17) 0.0907(16) Uani 1 1 d . . . . .
H41A H 0.093816 0.056695 0.516706 0.136 Uiso 1 1 calc R U . . .
H41B H 0.019717 0.082735 0.562238 0.136 Uiso 1 1 calc R U . . .
H41C H 0.107536 0.177287 0.535983 0.136 Uiso 1 1 calc R U . . .


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
Cl1 C1 1.745(2) . ?
N1 H1 0.88(2) . ?
N1 C10 1.386(3) . ?
N1 B1 1.415(3) . ?
C1 C2 1.385(3) . ?
C1 C30 1.383(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(3) . ?
C4 C5 1.494(3) . ?
C4 C29 1.400(3) . ?
C5 C6 1.462(3) . ?
C5 C24 1.362(3) . ?
C6 C7 1.424(3) . ?
C6 C11 1.446(3) . ?
C7 C8 1.418(3) . ?
C7 C22 1.453(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.361(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.409(3) . ?
C10 C11 1.404(3) . ?
C11 C12 1.468(3) . ?
C12 C13 1.445(3) . ?
C12 C21 1.405(3) . ?
C13 C14 1.425(3) . ?
C13 C18 1.421(3) . ?
C14 C15 1.418(3) . ?
C14 C19 1.423(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.405(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.369(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.423(3) . ?
C21 B1 1.541(3) . ?
C22 C23 1.410(3) . ?
C22 C28 1.417(3) . ?
C23 C24 1.428(3) . ?
C23 C25 1.412(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.371(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.406(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.393(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.413(3) . ?
C31 C36 1.405(3) . ?
C31 B1 1.571(3) . ?
C32 C33 1.394(3) . ?
C32 C39 1.515(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(3) . ?
C34 C35 1.391(3) . ?
C34 C38 1.510(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(3) . ?
C36 C37 1.512(3) . ?
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 . ?
N2 C40 1.234(6) . ?
C40 C41 1.441(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
C10 N1 H1 114.2(17) . . ?
C10 N1 B1 124.48(18) . . ?
B1 N1 H1 121.2(17) . . ?
C2 C1 Cl1 118.89(17) . . ?
C30 C1 Cl1 119.33(17) . . ?
C30 C1 C2 121.8(2) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(2) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 120.12(18) . . ?
C29 C4 C3 118.37(19) . . ?
C29 C4 C5 121.51(18) . . ?
C6 C5 C4 123.00(17) . . ?
C24 C5 C4 117.38(18) . . ?
C24 C5 C6 119.35(18) . . ?
C7 C6 C5 117.66(17) . . ?
C7 C6 C11 118.54(18) . . ?
C11 C6 C5 123.61(17) . . ?
C6 C7 C22 120.43(18) . . ?
C8 C7 C6 118.79(18) . . ?
C8 C7 C22 120.74(18) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.08(19) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
N1 C10 C9 119.14(18) . . ?
N1 C10 C11 120.15(18) . . ?
C11 C10 C9 120.70(18) . . ?
C6 C11 C12 124.39(18) . . ?
C10 C11 C6 117.28(18) . . ?
C10 C11 C12 118.27(17) . . ?
C13 C12 C11 122.31(17) . . ?
C21 C12 C11 118.93(18) . . ?
C21 C12 C13 118.65(18) . . ?
C14 C13 C12 118.71(18) . . ?
C18 C13 C12 122.92(18) . . ?
C18 C13 C14 118.22(18) . . ?
C15 C14 C13 119.20(19) . . ?
C15 C14 C19 120.95(19) . . ?
C19 C14 C13 119.72(18) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 120.93(19) . . ?
C17 C18 H18 119.5 . . ?
C14 C19 H19 120.2 . . ?
C20 C19 C14 119.57(19) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.79(19) . . ?
C21 C20 H20 119.1 . . ?
C12 C21 C20 119.01(19) . . ?
C12 C21 B1 118.88(18) . . ?
C20 C21 B1 121.66(18) . . ?
C23 C22 C7 118.67(18) . . ?
C23 C22 C28 117.94(18) . . ?
C28 C22 C7 123.39(18) . . ?
C22 C23 C24 119.17(18) . . ?
C22 C23 C25 120.05(19) . . ?
C25 C23 C24 120.67(19) . . ?
C5 C24 C23 122.86(19) . . ?
C5 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C23 C25 H25 119.6 . . ?
C26 C25 C23 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.7(2) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.8 . . ?
C22 C28 H28 119.4 . . ?
C27 C28 C22 121.1(2) . . ?
C27 C28 H28 119.4 . . ?
C4 C29 H29 119.5 . . ?
C30 C29 C4 121.01(19) . . ?
C30 C29 H29 119.5 . . ?
C1 C30 C29 118.9(2) . . ?
C1 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C32 C31 B1 120.25(19) . . ?
C36 C31 C32 118.85(19) . . ?
C36 C31 B1 120.80(19) . . ?
C31 C32 C39 120.4(2) . . ?
C33 C32 C31 119.8(2) . . ?
C33 C32 C39 119.8(2) . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.5(2) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C38 120.4(2) . . ?
C35 C34 C33 118.3(2) . . ?
C35 C34 C38 121.3(2) . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.7(2) . . ?
C36 C35 H35 119.2 . . ?
C31 C36 C37 121.17(19) . . ?
C35 C36 C31 119.9(2) . . ?
C35 C36 C37 119.0(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 B1 C21 114.62(18) . . ?
N1 B1 C31 118.57(19) . . ?
C21 B1 C31 126.59(19) . . ?
N2 C40 C41 170.9(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

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
Cl1 C1 C2 C3 -175.91(16) . . . . ?
Cl1 C1 C30 C29 176.48(16) . . . . ?
N1 C10 C11 C6 164.50(18) . . . . ?
N1 C10 C11 C12 -12.8(3) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C1 C30 C29 -2.2(3) . . . . ?
C2 C3 C4 C5 177.46(19) . . . . ?
C2 C3 C4 C29 -3.3(3) . . . . ?
C3 C4 C5 C6 -140.0(2) . . . . ?
C3 C4 C5 C24 46.0(3) . . . . ?
C3 C4 C29 C30 3.9(3) . . . . ?
C4 C5 C6 C7 -161.24(18) . . . . ?
C4 C5 C6 C11 13.6(3) . . . . ?
C4 C5 C24 C23 172.73(18) . . . . ?
C4 C29 C30 C1 -1.2(3) . . . . ?
C5 C4 C29 C30 -176.88(19) . . . . ?
C5 C6 C7 C8 162.27(18) . . . . ?
C5 C6 C7 C22 -15.6(3) . . . . ?
C5 C6 C11 C10 -153.27(19) . . . . ?
C5 C6 C11 C12 23.9(3) . . . . ?
C6 C5 C24 C23 -1.5(3) . . . . ?
C6 C7 C8 C9 -2.2(3) . . . . ?
C6 C7 C22 C23 7.5(3) . . . . ?
C6 C7 C22 C28 -171.31(19) . . . . ?
C6 C11 C12 C13 31.9(3) . . . . ?
C6 C11 C12 C21 -151.93(19) . . . . ?
C7 C6 C11 C10 21.6(3) . . . . ?
C7 C6 C11 C12 -161.27(18) . . . . ?
C7 C8 C9 C10 8.4(3) . . . . ?
C7 C22 C23 C24 3.8(3) . . . . ?
C7 C22 C23 C25 -179.88(19) . . . . ?
C7 C22 C28 C27 178.0(2) . . . . ?
C8 C7 C22 C23 -170.32(19) . . . . ?
C8 C7 C22 C28 10.8(3) . . . . ?
C8 C9 C10 N1 -179.37(19) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C9 C10 C11 C6 -15.8(3) . . . . ?
C9 C10 C11 C12 166.86(19) . . . . ?
C10 N1 B1 C21 10.7(3) . . . . ?
C10 N1 B1 C31 -174.32(19) . . . . ?
C10 C11 C12 C13 -150.98(19) . . . . ?
C10 C11 C12 C21 25.2(3) . . . . ?
C11 C6 C7 C8 -12.9(3) . . . . ?
C11 C6 C7 C22 169.24(18) . . . . ?
C11 C12 C13 C14 -166.73(18) . . . . ?
C11 C12 C13 C18 17.8(3) . . . . ?
C11 C12 C21 C20 168.09(18) . . . . ?
C11 C12 C21 B1 -19.4(3) . . . . ?
C12 C13 C14 C15 178.26(18) . . . . ?
C12 C13 C14 C19 -5.9(3) . . . . ?
C12 C13 C18 C17 179.34(19) . . . . ?
C12 C21 B1 N1 2.1(3) . . . . ?
C12 C21 B1 C31 -172.3(2) . . . . ?
C13 C12 C21 C20 -15.6(3) . . . . ?
C13 C12 C21 B1 156.89(19) . . . . ?
C13 C14 C15 C16 3.6(3) . . . . ?
C13 C14 C19 C20 -6.9(3) . . . . ?
C14 C13 C18 C17 3.9(3) . . . . ?
C14 C15 C16 C17 1.2(3) . . . . ?
C14 C19 C20 C21 8.6(3) . . . . ?
C15 C14 C19 C20 168.9(2) . . . . ?
C15 C16 C17 C18 -3.6(3) . . . . ?
C16 C17 C18 C13 0.9(3) . . . . ?
C18 C13 C14 C15 -6.1(3) . . . . ?
C18 C13 C14 C19 169.77(18) . . . . ?
C19 C14 C15 C16 -172.2(2) . . . . ?
C19 C20 C21 C12 2.8(3) . . . . ?
C19 C20 C21 B1 -169.5(2) . . . . ?
C20 C21 B1 N1 174.40(19) . . . . ?
C20 C21 B1 C31 -0.1(3) . . . . ?
C21 C12 C13 C14 17.1(3) . . . . ?
C21 C12 C13 C18 -158.38(19) . . . . ?
C22 C7 C8 C9 175.65(19) . . . . ?
C22 C23 C24 C5 -6.9(3) . . . . ?
C22 C23 C25 C26 2.0(3) . . . . ?
C23 C22 C28 C27 -0.9(3) . . . . ?
C23 C25 C26 C27 -1.2(3) . . . . ?
C24 C5 C6 C7 12.6(3) . . . . ?
C24 C5 C6 C11 -172.48(19) . . . . ?
C24 C23 C25 C26 178.3(2) . . . . ?
C25 C23 C24 C5 176.8(2) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C26 C27 C28 C22 1.7(3) . . . . ?
C28 C22 C23 C24 -177.28(19) . . . . ?
C28 C22 C23 C25 -1.0(3) . . . . ?
C29 C4 C5 C6 40.8(3) . . . . ?
C29 C4 C5 C24 -133.2(2) . . . . ?
C30 C1 C2 C3 2.8(3) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C32 C31 C36 C35 -0.7(3) . . . . ?
C32 C31 C36 C37 -180.0(2) . . . . ?
C32 C31 B1 N1 105.5(2) . . . . ?
C32 C31 B1 C21 -80.2(3) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C32 C33 C34 C38 178.2(2) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C34 C35 C36 C31 0.0(3) . . . . ?
C34 C35 C36 C37 179.2(2) . . . . ?
C36 C31 C32 C33 0.9(3) . . . . ?
C36 C31 C32 C39 179.0(2) . . . . ?
C36 C31 B1 N1 -70.6(3) . . . . ?
C36 C31 B1 C21 103.6(3) . . . . ?
C38 C34 C35 C36 -178.0(2) . . . . ?
C39 C32 C33 C34 -178.5(2) . . . . ?
B1 N1 C10 C9 174.9(2) . . . . ?
B1 N1 C10 C11 -5.4(3) . . . . ?
B1 C31 C32 C33 -175.3(2) . . . . ?
B1 C31 C32 C39 2.8(3) . . . . ?
B1 C31 C36 C35 175.5(2) . . . . ?
B1 C31 C36 C37 -3.7(3) . . . . ?

####################################################################### 
# 
# 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_2574_CG_0m
_database_code_depnum_ccdc_archive 'CCDC 2506354'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;

loop_
_audit_author_email
catherine.olguinellmeier@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V147 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C40 H31 B Br N'
_chemical_formula_moiety         'C40 H31 B Br N'
_chemical_formula_weight         616.426
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_symmetry_Int_Tables_number      2
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   8.4889(5)
_cell_length_b                   13.7216(8)
_cell_length_c                   14.3661(9)
_cell_angle_alpha                116.387(2)
_cell_angle_beta                 94.687(2)
_cell_angle_gamma                97.658(2)
_cell_volume                     1466.83(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9554
_cell_measurement_theta_min      2.453
_cell_measurement_theta_max      36.200
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method 
'Crystallized from a mixture of acetonitrile and water after HPLC purification.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             635.913
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.149
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7468
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0901 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.7615.
The λ/2 correction factor is Not present.
;
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            123822
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         36.37
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.9612
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9612
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9612
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_reflns_number_total             13713
_reflns_number_gt                11905
_reflns_threshold_expression     I>=2u(I)
_reflns_Friedel_coverage         0.0
_reflns_Friedel_fraction_max     ?
_reflns_Friedel_fraction_full    ?
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              -22
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              23
_reflns_special_details          ?
_computing_data_collection       
'Bruker BIS 8.5.5.6/2024-10-24 and APEX6 2024.9-0'
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
;
Aspherical refinement was carried out to clean up the residual density map from bond densities. This alows to more clearly identify the residual density artifacts beyond C21, C26, C34 and C36. These are assumed to be regioisomers with alternative bromination positions. This was regularly observed for similar compounds, in this one the number of alternative positions is particularly hich. Refined as a disorder, the minor positions usually have occupancies below 2%. This was not done in this case, as this behaves unstable in combination with the current NoSpherA2 plugin.
A global RIGU was set to repair the hydrogen atoms, in particular those close by to the residual diffmap densities.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+0.5635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         13713
_refine_ls_number_parameters     667
_refine_ls_number_restraints     657
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.0477
_refine_ls_restrained_S_all      1.0222
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0001
_refine_diff_density_max         1.3363
_refine_diff_density_min         -0.9781
_refine_diff_density_rms         0.0819
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00156 0.00068 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Br -0.38188 2.46625 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_geom_special_details            ?
_audit_creation_date             2025-02-18
_exptl_crystal_colour_primary    yellow
_diffrn_source_power             0.05
_refine_ls_d_res_high            0.5993
_refine_ls_d_res_low             8.3065
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 C21, Br1, C1, C2, C6, H2, C3, C5, C7, C4, B1, C10, H7, C8, C11, N1, C32, C9,
 H10, H8, C12, C27, H1, C33, C37, H9, C13, C24, C26, C34, C40, C36, C38, C14,
 C23, C25, H26, H34, C35, H40a, H40b, H40c, H36, H38a, H38b, H38c, C15, C19,
 H21, C22, C28, H25, C39, H15, C16, C18, H19, C31, H28, C29, H39a, H39b, H39c,
 H16, C17, H18, C30, H31, H29, C20, H30, H20a, H20b, H20c
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         R2SCAN
   BASIS SET:      x2c-TZVP
   CHARGE:         0
   MULTIPLICITY:   1
   RELATIVISTIC:   DKH2
   DATE:           2025-02-18_09-56-09
;

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_refinement_flags_posn
_atom_site_refinement_flags_adp
Br1 Br 0.309299(13) 0.464549(8) 0.565466(8) 0.02223(3) Uani 1.000000 . U
N1 N 0.70483(9) 0.05210(6) 0.39485(6) 0.01151(12) Uani 1.000000 . U
H1 H 0.7368(19) -0.0040(12) 0.3351(11) 0.020(3) Uani 1.000000 . U
C1 C 0.41447(10) 0.35249(7) 0.56838(7) 0.01330(14) Uani 1.000000 . U
C2 C 0.48927(10) 0.29523(7) 0.48538(7) 0.01280(13) Uani 1.000000 . U
H2 H 0.4866(18) 0.3117(12) 0.4185(11) 0.022(3) Uani 1.000000 . U
C3 C 0.58088(10) 0.21667(7) 0.48783(6) 0.01080(13) Uani 1.000000 . U
C4 C 0.60068(9) 0.20148(6) 0.57800(6) 0.00960(12) Uani 1.000000 . U
C5 C 0.50116(9) 0.24826(7) 0.65761(6) 0.01035(12) Uani 1.000000 . U
C6 C 0.41024(10) 0.32742(7) 0.65464(7) 0.01228(13) Uani 1.000000 . U
C7 C 0.31464(11) 0.37456(8) 0.73412(8) 0.01697(15) Uani 1.000000 . U
H7 H 0.252(2) 0.4359(15) 0.7353(14) 0.041(4) Uani 1.000000 . U
C8 C 0.29981(12) 0.33927(9) 0.80953(8) 0.01921(17) Uani 1.000000 . U
H8 H 0.223(2) 0.3711(16) 0.8669(14) 0.044(5) Uani 1.000000 . U
C9 C 0.37981(11) 0.25496(8) 0.80816(7) 0.01664(15) Uani 1.000000 . U
H9 H 0.360(2) 0.2221(16) 0.8617(14) 0.042(4) Uani 1.000000 . U
C10 C 0.47944(10) 0.21204(7) 0.73501(7) 0.01276(13) Uani 1.000000 . U
H10 H 0.537(2) 0.1535(15) 0.7360(14) 0.045(4) Uani 1.000000 . U
C11 C 0.71454(9) 0.13281(6) 0.58445(6) 0.00940(12) Uani 1.000000 . U
C12 C 0.80753(9) 0.14808(6) 0.68028(6) 0.00968(12) Uani 1.000000 . U
C13 C 0.84626(10) 0.25437(7) 0.77523(6) 0.01034(12) Uani 1.000000 . U
C14 C 0.82228(10) 0.36043(7) 0.77656(6) 0.01101(13) Uani 1.000000 . U
C15 C 0.87067(10) 0.38736(7) 0.69860(7) 0.01237(13) Uani 1.000000 . U
H15 H 0.9281(19) 0.3335(11) 0.6398(11) 0.025(3) Uani 1.000000 . U
C16 C 0.84222(11) 0.48407(7) 0.69711(7) 0.01493(14) Uani 1.000000 . U
H16 H 0.877(2) 0.5000(13) 0.6337(12) 0.028(4) Uani 1.000000 . U
C17 C 0.76647(12) 0.55817(7) 0.77386(7) 0.01668(15) Uani 1.000000 . U
C18 C 0.72544(12) 0.53397(7) 0.85467(7) 0.01671(15) Uani 1.000000 . U
H18 H 0.671(2) 0.5904(13) 0.9166(12) 0.030(4) Uani 1.000000 . U
C19 C 0.75353(11) 0.43669(7) 0.85628(7) 0.01410(14) Uani 1.000000 . U
H19 H 0.715(2) 0.4147(14) 0.9148(13) 0.033(4) Uani 1.000000 . U
C20 C 0.72835(17) 0.65895(9) 0.76703(9) 0.0268(2) Uani 1.000000 . U
H20a H 0.829(3) 0.7143(15) 0.7757(16) 0.051(4) Uani 1.000000 . U
H20b H 0.677(3) 0.6403(16) 0.6936(15) 0.056(4) Uani 1.000000 . U
H20c H 0.668(2) 0.7044(14) 0.8268(15) 0.047(4) Uani 1.000000 . U
C21 C 0.92390(10) 0.26063(7) 0.86552(7) 0.01222(13) Uani 1.000000 . U
H21 H 0.9564(18) 0.3430(12) 0.9361(11) 0.023(3) Uani 1.000000 . U
C22 C 0.97670(10) 0.16839(7) 0.87051(7) 0.01200(13) Uani 1.000000 . U
C23 C 0.95873(10) 0.06768(7) 0.77676(6) 0.01136(13) Uani 1.000000 . U
C24 C 0.87555(10) 0.05857(7) 0.67992(6) 0.01046(12) Uani 1.000000 . U
C25 C 0.86387(10) -0.03830(7) 0.58281(7) 0.01194(13) Uani 1.000000 . U
H25 H 0.912(2) -0.1059(12) 0.5814(11) 0.027(3) Uani 1.000000 . U
C26 C 0.80812(10) -0.04076(7) 0.48933(6) 0.01153(13) Uani 1.000000 . U
H26 H 0.8221(18) -0.1102(11) 0.4184(10) 0.019(3) Uani 1.000000 . U
C27 C 0.74069(10) 0.04781(7) 0.48913(6) 0.01023(12) Uani 1.000000 . U
C28 C 1.02253(11) -0.01988(8) 0.78281(7) 0.01504(14) Uani 1.000000 . U
H28 H 1.0117(19) -0.0956(12) 0.7171(11) 0.027(3) Uani 1.000000 . U
C29 C 1.09907(12) -0.00812(8) 0.87689(8) 0.01755(16) Uani 1.000000 . U
H29 H 1.148(2) -0.0746(14) 0.8820(13) 0.038(4) Uani 1.000000 . U
C30 C 1.11464(12) 0.09216(8) 0.96990(7) 0.01776(16) Uani 1.000000 . U
H30 H 1.168(2) 0.1001(14) 1.0396(12) 0.044(5) Uani 1.000000 . U
C31 C 1.05426(11) 0.17919(8) 0.96642(7) 0.01563(15) Uani 1.000000 . U
H31 H 1.065(2) 0.2552(12) 1.0356(11) 0.031(4) Uani 1.000000 . U
C32 C 0.65702(10) 0.16790(7) 0.29239(6) 0.01169(13) Uani 1.000000 . U
C33 C 0.77725(11) 0.25593(7) 0.30483(7) 0.01419(14) Uani 1.000000 . U
C34 C 0.78170(12) 0.29031(8) 0.22679(7) 0.01665(15) Uani 1.000000 . U
H34 H 0.8695(19) 0.3590(13) 0.2354(13) 0.030(4) Uani 1.000000 . U
C35 C 0.66815(12) 0.23927(8) 0.13524(7) 0.01586(15) Uani 1.000000 . U
C36 C 0.55267(11) 0.14920(8) 0.12122(7) 0.01610(15) Uani 1.000000 . U
H36 H 0.4616(18) 0.1097(13) 0.0416(13) 0.024(3) Uani 1.000000 . U
C37 C 0.54570(10) 0.11348(8) 0.19838(7) 0.01401(14) Uani 1.000000 . U
C38 C 0.41911(14) 0.01622(11) 0.18014(9) 0.0278(2) Uani 1.000000 . U
H38a H 0.465(2) -0.0594(17) 0.1552(16) 0.050(4) Uani 1.000000 . U
H38b H 0.375(2) 0.0289(18) 0.2480(15) 0.058(4) Uani 1.000000 . U
H38c H 0.330(2) -0.0084(16) 0.1150(14) 0.047(4) Uani 1.000000 . U
C39 C 0.66798(16) 0.28245(10) 0.05549(9) 0.0252(2) Uani 1.000000 . U
H39a H 0.567(3) 0.300(2) 0.0420(16) 0.063(4) Uani 1.000000 . U
H39b H 0.759(3) 0.3484(17) 0.0739(16) 0.057(4) Uani 1.000000 . U
H39c H 0.690(3) 0.2244(17) -0.0173(14) 0.049(4) Uani 1.000000 . U
C40 C 0.90234(14) 0.31535(9) 0.40290(8) 0.02220(19) Uani 1.000000 . U
H40a H 0.971(2) 0.3776(16) 0.4054(15) 0.058(4) Uani 1.000000 . U
H40b H 0.846(3) 0.3564(18) 0.4675(15) 0.058(4) Uani 1.000000 . U
H40c H 0.948(3) 0.2627(18) 0.4229(18) 0.067(5) Uani 1.000000 . U
B1 B 0.64884(11) 0.14244(8) 0.38904(7) 0.01122(14) Uani 1.000000 . U


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
Br1 C1 1.8922(8) . ?
N1 H1 0.954(13) . ?
N1 C27 1.3924(10) . ?
N1 B1 1.4186(12) . ?
C1 C2 1.3660(12) . ?
C1 C6 1.4277(12) . ?
C2 H2 1.079(13) . ?
C2 C3 1.4216(11) . ?
C3 C4 1.4012(11) . ?
C3 B1 1.5460(12) . ?
C4 C5 1.4434(11) . ?
C4 C11 1.4617(11) . ?
C5 C6 1.4271(11) . ?
C5 C10 1.4204(11) . ?
C6 C7 1.4197(12) . ?
C7 H7 1.047(15) . ?
C7 C8 1.3770(14) . ?
C8 H8 1.071(15) . ?
C8 C9 1.4110(14) . ?
C9 H9 1.064(15) . ?
C9 C10 1.3763(12) . ?
C10 H10 0.999(15) . ?
C11 C12 1.4437(11) . ?
C11 C27 1.4084(11) . ?
C12 C13 1.4583(11) . ?
C12 C24 1.4233(11) . ?
C13 C14 1.4881(11) . ?
C13 C21 1.3676(11) . ?
C14 C15 1.4009(11) . ?
C14 C19 1.3979(12) . ?
C15 H15 1.052(14) . ?
C15 C16 1.3891(12) . ?
C16 H16 1.080(14) . ?
C16 C17 1.3988(13) . ?
C17 C18 1.3990(14) . ?
C17 C20 1.5037(13) . ?
C18 H18 1.074(15) . ?
C18 C19 1.3967(12) . ?
C19 H19 1.070(14) . ?
C20 H20a 1.02(2) . ?
C20 H20b 1.012(19) . ?
C20 H20c 1.036(18) . ?
C21 H21 1.111(14) . ?
C21 C22 1.4264(12) . ?
C22 C23 1.4152(12) . ?
C22 C31 1.4136(12) . ?
C23 C24 1.4530(11) . ?
C23 C28 1.4153(12) . ?
C24 C25 1.4202(11) . ?
C25 H25 1.057(14) . ?
C25 C26 1.3712(11) . ?
C26 H26 1.071(13) . ?
C26 C27 1.4117(11) . ?
C28 H28 1.033(14) . ?
C28 C29 1.3818(12) . ?
C29 H29 1.080(15) . ?
C29 C30 1.4089(14) . ?
C30 H30 1.018(14) . ?
C30 C31 1.3796(13) . ?
C31 H31 1.060(14) . ?
C32 C33 1.4080(12) . ?
C32 C37 1.4077(12) . ?
C32 B1 1.5796(12) . ?
C33 C34 1.3975(12) . ?
C33 C40 1.5103(13) . ?
C34 H34 1.074(15) . ?
C34 C35 1.3941(14) . ?
C35 C36 1.3974(13) . ?
C35 C39 1.5057(13) . ?
C36 H36 1.180(16) . ?
C36 C37 1.3993(12) . ?
C37 C38 1.5051(14) . ?
C38 H38a 1.07(2) . ?
C38 H38b 1.024(18) . ?
C38 H38c 1.050(17) . ?
C39 H39a 0.947(19) . ?
C39 H39b 1.03(2) . ?
C39 H39c 1.047(18) . ?
C40 H40a 0.955(17) . ?
C40 H40b 1.04(2) . ?
C40 H40c 1.00(2) . ?

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
C27 N1 H1 115.4(8) . . ?
B1 N1 H1 120.8(8) . . ?
B1 N1 C27 123.09(7) . . ?
C2 C1 Br1 118.50(6) . . ?
C6 C1 Br1 119.87(6) . . ?
C6 C1 C2 121.61(8) . . ?
H2 C2 C1 121.2(8) . . ?
C3 C2 C1 120.52(8) . . ?
C3 C2 H2 118.2(8) . . ?
C4 C3 C2 119.73(7) . . ?
B1 C3 C2 120.32(7) . . ?
B1 C3 C4 119.82(7) . . ?
C5 C4 C3 118.92(7) . . ?
C11 C4 C3 118.40(7) . . ?
C11 C4 C5 122.57(7) . . ?
C6 C5 C4 119.62(7) . . ?
C10 C5 C4 122.37(7) . . ?
C10 C5 C6 117.82(7) . . ?
C5 C6 C1 117.97(7) . . ?
C7 C6 C1 122.57(8) . . ?
C7 C6 C5 119.40(8) . . ?
H7 C7 C6 120.2(9) . . ?
C8 C7 C6 120.84(8) . . ?
C8 C7 H7 119.0(9) . . ?
H8 C8 C7 121.2(9) . . ?
C9 C8 C7 119.96(8) . . ?
C9 C8 H8 118.7(9) . . ?
H9 C9 C8 120.2(9) . . ?
C10 C9 C8 120.11(8) . . ?
C10 C9 H9 119.6(9) . . ?
C9 C10 C5 121.59(8) . . ?
H10 C10 C5 119.3(9) . . ?
H10 C10 C9 119.2(9) . . ?
C12 C11 C4 125.26(7) . . ?
C27 C11 C4 117.35(7) . . ?
C27 C11 C12 117.33(7) . . ?
C13 C12 C11 122.66(7) . . ?
C24 C12 C11 118.86(7) . . ?
C24 C12 C13 118.27(7) . . ?
C14 C13 C12 123.09(7) . . ?
C21 C13 C12 119.37(7) . . ?
C21 C13 C14 117.16(7) . . ?
C15 C14 C13 120.73(7) . . ?
C19 C14 C13 121.13(7) . . ?
C19 C14 C15 118.14(7) . . ?
H15 C15 C14 119.8(7) . . ?
C16 C15 C14 120.82(8) . . ?
C16 C15 H15 119.3(7) . . ?
H16 C16 C15 118.5(8) . . ?
C17 C16 C15 121.23(8) . . ?
C17 C16 H16 120.3(8) . . ?
C18 C17 C16 117.90(8) . . ?
C20 C17 C16 120.23(9) . . ?
C20 C17 C18 121.86(9) . . ?
H18 C18 C17 120.0(8) . . ?
C19 C18 C17 120.99(8) . . ?
C19 C18 H18 119.0(8) . . ?
C18 C19 C14 120.78(8) . . ?
H19 C19 C14 117.4(8) . . ?
H19 C19 C18 121.6(8) . . ?
H20a C20 C17 113.2(11) . . ?
H20b C20 C17 111.9(11) . . ?
H20b C20 H20a 99.8(16) . . ?
H20c C20 C17 112.1(10) . . ?
H20c C20 H20a 104.0(15) . . ?
H20c C20 H20b 115.1(16) . . ?
H21 C21 C13 118.2(8) . . ?
C22 C21 C13 122.96(8) . . ?
C22 C21 H21 118.6(8) . . ?
C23 C22 C21 118.96(7) . . ?
C31 C22 C21 120.54(8) . . ?
C31 C22 C23 120.39(8) . . ?
C24 C23 C22 119.01(7) . . ?
C28 C23 C22 117.69(8) . . ?
C28 C23 C24 123.29(8) . . ?
C23 C24 C12 120.43(7) . . ?
C25 C24 C12 118.67(7) . . ?
C25 C24 C23 120.88(7) . . ?
H25 C25 C24 119.6(8) . . ?
C26 C25 C24 120.96(7) . . ?
C26 C25 H25 119.0(8) . . ?
H26 C26 C25 117.4(8) . . ?
C27 C26 C25 120.08(7) . . ?
C27 C26 H26 122.5(8) . . ?
C11 C27 N1 120.45(7) . . ?
C26 C27 N1 119.62(7) . . ?
C26 C27 C11 119.91(7) . . ?
H28 C28 C23 121.1(8) . . ?
C29 C28 C23 121.40(8) . . ?
C29 C28 H28 117.5(8) . . ?
H29 C29 C28 121.7(9) . . ?
C30 C29 C28 120.36(8) . . ?
C30 C29 H29 117.9(9) . . ?
H30 C30 C29 120.3(9) . . ?
C31 C30 C29 119.58(8) . . ?
C31 C30 H30 120.1(9) . . ?
C30 C31 C22 120.56(8) . . ?
H31 C31 C22 118.8(7) . . ?
H31 C31 C30 120.7(7) . . ?
C37 C32 C33 118.42(7) . . ?
B1 C32 C33 117.25(7) . . ?
B1 C32 C37 124.17(7) . . ?
C34 C33 C32 120.38(8) . . ?
C40 C33 C32 120.66(8) . . ?
C40 C33 C34 118.96(8) . . ?
H34 C34 C33 122.0(9) . . ?
C35 C34 C33 121.38(8) . . ?
C35 C34 H34 116.6(9) . . ?
C36 C35 C34 118.14(8) . . ?
C39 C35 C34 120.60(9) . . ?
C39 C35 C36 121.24(9) . . ?
H36 C36 C35 114.3(8) . . ?
C37 C36 C35 121.43(8) . . ?
C37 C36 H36 124.2(8) . . ?
C36 C37 C32 120.17(8) . . ?
C38 C37 C32 120.15(8) . . ?
C38 C37 C36 119.68(8) . . ?
H38a C38 C37 112.8(10) . . ?
H38b C38 C37 110.9(12) . . ?
H38b C38 H38a 105.8(16) . . ?
H38c C38 C37 113.7(9) . . ?
H38c C38 H38a 98.9(15) . . ?
H38c C38 H38b 113.9(15) . . ?
H39a C39 C35 111.4(11) . . ?
H39b C39 C35 114.3(11) . . ?
H39b C39 H39a 110.5(18) . . ?
H39c C39 C35 112.3(10) . . ?
H39c C39 H39a 106.1(17) . . ?
H39c C39 H39b 101.6(16) . . ?
H40a C40 C33 113.1(11) . . ?
H40b C40 C33 109.1(12) . . ?
H40b C40 H40a 99.3(17) . . ?
H40c C40 C33 112.0(13) . . ?
H40c C40 H40a 120.4(18) . . ?
H40c C40 H40b 100.6(17) . . ?
C3 B1 N1 113.81(7) . . ?
C32 B1 N1 123.94(7) . . ?
C32 B1 C3 122.25(7) . . ?

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
Br1 C1 C2 C3 174.85(6) . . . . ?
Br1 C1 C6 C5 -175.37(6) . . . . ?
Br1 C1 C6 C7 7.27(9) . . . . ?
N1 C27 C11 C4 20.99(9) . . . . ?
N1 C27 C11 C12 -156.41(7) . . . . ?
N1 C27 C26 C25 171.21(8) . . . . ?
N1 B1 C3 C2 -166.34(7) . . . . ?
N1 B1 C3 C4 9.49(9) . . . . ?
N1 B1 C32 C33 -103.95(9) . . . . ?
N1 B1 C32 C37 80.61(10) . . . . ?
C1 C2 C3 C4 -2.91(10) . . . . ?
C1 C2 C3 B1 172.92(8) . . . . ?
C1 C6 C5 C4 3.60(9) . . . . ?
C1 C6 C5 C10 -171.46(8) . . . . ?
C1 C6 C7 C8 172.77(9) . . . . ?
C2 C3 C4 C5 12.81(9) . . . . ?
C2 C3 C4 C11 -170.99(7) . . . . ?
C2 C3 B1 C32 14.78(9) . . . . ?
C3 C4 C5 C6 -13.12(9) . . . . ?
C3 C4 C5 C10 161.70(7) . . . . ?
C3 C4 C11 C12 148.48(7) . . . . ?
C3 C4 C11 C27 -28.69(8) . . . . ?
C3 B1 C32 C33 74.82(9) . . . . ?
C3 B1 C32 C37 -100.62(9) . . . . ?
C4 C5 C6 C7 -178.96(8) . . . . ?
C4 C5 C10 C9 -177.78(8) . . . . ?
C4 C11 C12 C13 -23.86(9) . . . . ?
C4 C11 C12 C24 161.44(8) . . . . ?
C4 C11 C27 C26 -160.89(7) . . . . ?
C5 C6 C7 C8 -4.55(10) . . . . ?
C5 C10 C9 C8 -1.85(10) . . . . ?
C6 C7 C8 C9 -0.22(11) . . . . ?
C7 C8 C9 C10 3.45(11) . . . . ?
C11 C12 C13 C14 -12.31(9) . . . . ?
C11 C12 C13 C21 174.87(8) . . . . ?
C11 C12 C24 C23 -175.00(7) . . . . ?
C11 C12 C24 C25 6.56(9) . . . . ?
C11 C27 C26 C25 -6.92(9) . . . . ?
C12 C13 C14 C15 -45.37(9) . . . . ?
C12 C13 C14 C19 135.71(8) . . . . ?
C12 C13 C21 C22 3.14(9) . . . . ?
C12 C24 C23 C22 -2.51(9) . . . . ?
C12 C24 C23 C28 177.00(8) . . . . ?
C12 C24 C25 C26 8.68(9) . . . . ?
C13 C14 C15 C16 177.24(8) . . . . ?
C13 C14 C19 C18 -177.39(8) . . . . ?
C13 C21 C22 C23 4.61(10) . . . . ?
C13 C21 C22 C31 -179.03(8) . . . . ?
C14 C15 C16 C17 0.83(10) . . . . ?
C14 C19 C18 C17 -0.54(10) . . . . ?
C15 C16 C17 C18 2.33(10) . . . . ?
C15 C16 C17 C20 -176.44(9) . . . . ?
C16 C17 C18 C19 -2.47(10) . . . . ?
C21 C22 C23 C24 -4.87(9) . . . . ?
C21 C22 C23 C28 175.59(8) . . . . ?
C21 C22 C31 C30 -175.78(9) . . . . ?
C22 C23 C24 C25 175.90(8) . . . . ?
C22 C23 C28 C29 0.35(10) . . . . ?
C22 C31 C30 C29 0.18(11) . . . . ?
C23 C24 C25 C26 -169.75(8) . . . . ?
C23 C28 C29 C30 0.34(11) . . . . ?
C24 C25 C26 C27 -8.71(10) . . . . ?
C28 C29 C30 C31 -0.61(11) . . . . ?
C32 C33 C34 C35 0.18(10) . . . . ?
C32 C37 C36 C35 -0.44(10) . . . . ?
C33 C34 C35 C36 -2.58(11) . . . . ?
C33 C34 C35 C39 175.78(9) . . . . ?
C34 C35 C36 C37 2.71(10) . . . . ?
C35 C36 C37 C38 179.87(10) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
Br1 C1 0.004000 -0.001084 -0.000083 0.000320
Br1 C2 0.004000 -0.003061 -0.000505 0.001787
Br1 C6 0.004000 -0.004757 -0.000050 0.001672
N1 H1 0.004000 -0.001150 -0.000505 -0.003202
N1 C3 0.004000 -0.002030 -0.000677 0.000146
N1 C11 0.004000 0.000733 -0.000152 -0.000045
N1 C26 0.004000 0.001968 0.000194 -0.000192
N1 C27 0.004000 0.000871 0.000116 0.000149
N1 C32 0.004000 0.001018 0.000744 0.000632
N1 B1 0.004000 0.000283 0.001363 -0.000208
H1 C27 0.004000 -0.000729 -0.000476 0.000932
H1 B1 0.004000 0.000824 0.002163 0.002944
C1 C2 0.004000 -0.001068 -0.000059 0.000066
C1 H2 0.004000 -0.007356 0.000082 -0.004925
C1 C3 0.004000 -0.000658 0.000214 0.001138
C1 C5 0.004000 -0.001703 -0.000380 0.000843
C1 C6 0.004000 -0.001705 -0.000464 -0.000002
C1 C7 0.004000 -0.004465 -0.001787 -0.001453
C2 H2 0.004000 -0.001702 0.000103 -0.001455
C2 C3 0.004000 0.000235 -0.000550 0.000486
C2 C4 0.004000 -0.000384 -0.000040 0.000370
C2 C6 0.004000 -0.003119 -0.000719 0.000008
C2 B1 0.004000 -0.002124 -0.000192 -0.000129
H2 C3 0.004000 0.004309 -0.000254 0.004060
C3 C4 0.004000 -0.000410 0.000010 0.000107
C3 C5 0.004000 -0.001575 -0.000856 0.000195
C3 C11 0.004000 0.000299 0.000301 0.000156
C3 C32 0.004000 -0.000490 -0.000351 0.000566
C3 B1 0.004000 -0.001168 -0.000045 -0.000386
C4 C5 0.004000 -0.000153 -0.000725 0.000170
C4 C6 0.004000 0.000281 -0.000940 -0.000389
C4 C10 0.004000 -0.000230 -0.001195 -0.000764
C4 C11 0.004000 0.000338 -0.000137 0.000195
C4 C12 0.004000 0.000199 -0.000369 -0.000155
C4 C27 0.004000 -0.000714 0.000969 -0.000460
C4 B1 0.004000 -0.000701 0.000027 -0.000285
C5 C6 0.004000 -0.001102 -0.000337 -0.000384
C5 C7 0.004000 0.000651 -0.001439 -0.000843
C5 C9 0.004000 -0.000868 -0.000457 -0.000325
C5 C10 0.004000 -0.000896 -0.000173 -0.000322
C5 H10 0.004000 -0.000488 -0.000823 -0.006276
C5 C11 0.004000 0.001087 0.001173 0.000257
C6 C7 0.004000 -0.001569 -0.001079 -0.000843
C6 H7 0.004000 -0.002634 -0.000127 -0.004731
C6 C8 0.004000 -0.003728 -0.001325 -0.000540
C6 C10 0.004000 -0.003453 -0.000029 0.000090
C7 H7 0.004000 -0.000299 -0.000968 -0.002360
C7 C8 0.004000 -0.004459 -0.000005 -0.000340
C7 H8 0.004000 -0.004028 -0.002037 -0.002180
C7 C9 0.004000 -0.006674 0.001227 -0.000780
H7 C8 0.004000 -0.008332 0.000366 0.001553
C8 H8 0.004000 -0.001184 0.000824 -0.002311
C8 C9 0.004000 -0.002364 0.003102 0.000296
C8 H9 0.004000 -0.003990 0.007085 -0.001645
C8 C10 0.004000 0.004107 0.002418 0.001152
H8 C9 0.004000 0.002657 0.000534 0.000074
C9 H9 0.004000 -0.001476 0.000907 -0.002946
C9 C10 0.004000 0.001930 0.000694 0.000163
C9 H10 0.004000 0.006258 -0.000564 -0.004524
H9 C10 0.004000 -0.000967 0.005975 0.002532
C10 H10 0.004000 0.000029 0.001957 -0.004719
C11 C12 0.004000 0.000082 -0.000164 -0.000276
C11 C13 0.004000 0.000118 0.000309 -0.000862
C11 C24 0.004000 0.000427 -0.000115 -0.000225
C11 C26 0.004000 -0.000496 0.000662 -0.000304
C11 C27 0.004000 -0.000193 0.000422 -0.000209
C12 C13 0.004000 0.000295 0.000539 -0.000568
C12 C14 0.004000 0.000657 0.000099 -0.000182
C12 C21 0.004000 0.000742 0.000186 -0.000703
C12 C23 0.004000 0.000270 0.000593 0.000043
C12 C24 0.004000 0.000370 0.000325 -0.000152
C12 C25 0.004000 0.000718 0.000805 -0.000510
C12 C27 0.004000 0.000578 0.000244 -0.000076
C13 C14 0.004000 0.000188 -0.000988 -0.000398
C13 C15 0.004000 0.001081 -0.001586 -0.001489
C13 C19 0.004000 0.001574 -0.001227 -0.000871
C13 C21 0.004000 -0.000594 0.000127 -0.000142
C13 H21 0.004000 0.000816 0.002897 -0.006372
C13 C22 0.004000 -0.000449 0.001412 -0.000352
C13 C24 0.004000 0.001082 -0.000435 -0.000102
C14 C15 0.004000 0.000130 -0.000955 -0.000279
C14 H15 0.004000 -0.001189 -0.002588 -0.001967
C14 C16 0.004000 -0.000931 -0.000674 0.000128
C14 C18 0.004000 0.000910 -0.000668 -0.000160
C14 C19 0.004000 0.000301 0.000536 -0.000231
C14 H19 0.004000 -0.001378 -0.008424 -0.005107
C14 C21 0.004000 -0.001211 0.001339 0.000125
C15 H15 0.004000 0.001221 -0.000475 -0.001543
C15 C16 0.004000 0.001399 0.001358 0.000487
C15 H16 0.004000 -0.001547 0.002619 -0.002786
C15 C17 0.004000 -0.001029 0.003720 -0.000031
C15 C19 0.004000 -0.001646 0.001929 -0.000238
H15 C16 0.004000 0.000750 0.002167 -0.002506
C16 H16 0.004000 0.000896 -0.002213 -0.002726
C16 C17 0.004000 -0.003364 0.002407 0.000250
C16 C18 0.004000 -0.006993 0.001918 0.000195
C16 C20 0.004000 -0.001299 0.005543 -0.000996
H16 C17 0.004000 -0.002444 0.008426 -0.000387
C17 C18 0.004000 -0.005348 -0.000160 -0.000156
C17 H18 0.004000 -0.007469 -0.001374 -0.001282
C17 C19 0.004000 -0.005459 0.000758 0.000506
C17 C20 0.004000 -0.001262 0.000420 -0.000930
C17 H20a 0.004000 -0.000264 0.000434 -0.018899
C17 H20b 0.004000 0.003689 0.000701 -0.016315
C17 H20c 0.004000 0.000928 0.003996 -0.011245
C18 H18 0.004000 -0.000877 -0.001161 -0.003484
C18 C19 0.004000 -0.002039 0.002262 0.000629
C18 H19 0.004000 -0.004438 0.008558 -0.003006
C18 C20 0.004000 -0.009262 0.001715 -0.000511
H18 C19 0.004000 0.000106 0.002613 0.004169
C19 H19 0.004000 -0.002122 0.000081 -0.002561
C20 H20a 0.004000 -0.003369 0.004943 -0.009371
C20 H20b 0.004000 -0.004415 -0.003729 -0.015009
C20 H20c 0.004000 -0.006348 -0.002665 -0.009954
H20a H20b 0.004000 -0.003458 -0.025616 -0.002232
H20a H20c 0.004000 -0.008787 0.014063 0.003451
H20b H20c 0.004000 -0.022877 -0.012734 0.002644
C21 H21 0.004000 0.001728 -0.000928 -0.007003
C21 C22 0.004000 0.001428 0.000879 0.000196
C21 C23 0.004000 0.003026 -0.000981 0.000179
C21 C31 0.004000 -0.000411 0.001837 -0.000028
H21 C22 0.004000 0.001414 0.003349 0.008688
C22 C23 0.004000 0.001479 -0.000793 -0.000095
C22 C24 0.004000 0.001361 0.000090 0.000424
C22 C28 0.004000 0.003998 -0.001522 -0.000281
C22 C30 0.004000 -0.000669 0.001585 -0.000046
C22 C31 0.004000 0.000214 -0.000089 -0.000085
C22 H31 0.004000 0.003561 -0.000604 0.001238
C23 C24 0.004000 0.000721 0.000422 0.000113
C23 C25 0.004000 0.001726 0.001620 -0.000575
C23 C28 0.004000 0.001209 0.000639 -0.000013
C23 H28 0.004000 0.003114 -0.002598 -0.004995
C23 C29 0.004000 0.000208 -0.000088 -0.000906
C23 C31 0.004000 0.002040 0.000414 -0.000342
C24 C25 0.004000 0.000981 0.000948 -0.000600
C24 H25 0.004000 0.004006 0.001716 -0.004750
C24 C26 0.004000 0.001486 0.001091 -0.000309
C24 C28 0.004000 0.000825 -0.000099 -0.000101
C25 H25 0.004000 -0.000616 -0.000316 -0.002571
C25 C26 0.004000 0.001260 0.000693 0.000188
C25 H26 0.004000 0.001629 -0.001915 -0.000071
C25 C27 0.004000 0.001605 0.000459 0.000059
H25 C26 0.004000 0.004242 0.002217 0.004780
C26 H26 0.004000 -0.005350 -0.002793 -0.005459
C26 C27 0.004000 0.000309 0.000751 -0.000033
H26 C27 0.004000 -0.003828 0.001886 0.011850
C27 B1 0.004000 0.001188 0.000170 -0.000002
C28 H28 0.004000 0.000526 -0.000828 -0.003644
C28 C29 0.004000 0.000787 -0.000578 -0.000695
C28 H29 0.004000 0.003350 -0.001187 -0.004882
C28 C30 0.004000 0.003605 0.000951 0.000072
H28 C29 0.004000 0.002179 -0.001820 0.002361
C29 H29 0.004000 0.001313 -0.000775 -0.001142
C29 C30 0.004000 0.003343 0.001383 -0.000026
C29 H30 0.004000 0.005260 0.000321 -0.002354
C29 C31 0.004000 0.004852 0.001750 0.000403
H29 C30 0.004000 0.006236 0.000616 0.000951
C30 H30 0.004000 0.000801 -0.000936 -0.001371
C30 C31 0.004000 0.002030 -0.001866 0.000430
C30 H31 0.004000 0.000167 -0.003300 -0.000029
H30 C31 0.004000 -0.002142 -0.001865 0.001687
C31 H31 0.004000 0.001466 -0.003348 -0.000982
C32 C33 0.004000 -0.001985 -0.000714 0.000277
C32 C34 0.004000 -0.000970 -0.000496 -0.000314
C32 C36 0.004000 -0.001637 0.000150 -0.000612
C32 C37 0.004000 -0.001953 0.000749 -0.000045
C32 C38 0.004000 -0.005878 0.002898 -0.001128
C32 C40 0.004000 -0.004917 -0.001924 -0.000727
C32 B1 0.004000 0.000228 -0.000224 -0.000158
C33 C34 0.004000 0.000242 -0.001783 -0.000409
C33 H34 0.004000 -0.000136 -0.006294 -0.007699
C33 C35 0.004000 -0.003500 -0.003751 0.000196
C33 C37 0.004000 -0.006887 0.000429 0.000013
C33 C40 0.004000 -0.002896 0.001388 -0.000654
C33 H40a 0.004000 -0.002013 0.004675 -0.020112
C33 H40b 0.004000 0.003540 -0.007628 -0.029251
C33 H40c 0.004000 0.013471 -0.008529 -0.032792
C33 B1 0.004000 -0.000116 0.000759 0.000801
C34 H34 0.004000 0.001056 -0.000638 -0.002843
C34 C35 0.004000 -0.005888 -0.002726 -0.000039
C34 C36 0.004000 -0.010298 -0.001773 -0.000222
C34 C39 0.004000 -0.004451 -0.006147 -0.000317
C34 C40 0.004000 -0.002200 0.006176 -0.000632
H34 C35 0.004000 -0.006203 -0.007910 0.001914
C35 C36 0.004000 -0.005637 -0.002086 0.000233
C35 H36 0.004000 -0.004478 0.004251 0.004588
C35 C37 0.004000 -0.004685 -0.003206 -0.000068
C35 C39 0.004000 -0.000081 0.000705 -0.001131
C35 H39a 0.004000 0.004327 0.002006 -0.014846
C35 H39b 0.004000 0.000762 0.000741 -0.019129
C35 H39c 0.004000 0.000317 -0.002964 -0.013538
C36 H36 0.004000 0.001832 0.009396 -0.010357
C36 C37 0.004000 -0.001241 -0.001685 0.000125
C36 C38 0.004000 -0.008188 -0.003973 -0.000603
C36 C39 0.004000 -0.005552 0.006159 -0.001766
H36 C37 0.004000 -0.001959 -0.002260 0.017264
C37 C38 0.004000 -0.005594 0.000514 -0.000783
C37 H38a 0.004000 -0.006347 0.010202 -0.021480
C37 H38b 0.004000 -0.005125 0.009214 -0.023043
C37 H38c 0.004000 0.002410 0.000128 -0.009984
C37 B1 0.004000 -0.000149 -0.000776 0.000639
C38 H38a 0.004000 -0.001173 0.007048 -0.008026
C38 H38b 0.004000 0.000221 -0.004189 -0.011347
C38 H38c 0.004000 -0.000341 0.001176 -0.011214
H38a H38b 0.004000 0.021527 -0.015572 -0.005171
H38a H38c 0.004000 0.022442 0.000956 0.003531
H38b H38c 0.004000 -0.015244 0.015399 0.003371
C39 H39a 0.004000 -0.002153 -0.003287 -0.013448
C39 H39b 0.004000 -0.004170 0.005830 -0.015694
C39 H39c 0.004000 -0.006327 -0.005473 -0.014911
H39a H39b 0.004000 -0.041444 -0.010823 0.004985
H39a H39c 0.004000 -0.012661 0.030422 0.008029
H39b H39c 0.004000 0.006760 -0.021003 0.004419
C40 H40a 0.004000 0.000402 -0.000538 -0.016137
C40 H40b 0.004000 0.003436 0.001285 -0.021135
C40 H40c 0.004000 -0.000838 0.005328 -0.012736
H40a H40b 0.004000 -0.027035 0.028450 0.002538
H40a H40c 0.004000 0.032441 0.007024 -0.003221
H40b H40c 0.004000 0.031820 0.014602 -0.007042

_vrf_PLAT351_mo_2574_CG_0m       
;PROBLEM: Long   C-H (X0.96,N1.08A)  C36      - H36      .       1.18 Ang.  
RESPONSE: The structure shows residual densities that appear like alternative 
bromination products (regioisomers). In the refinement of the corresponding 
position's hydrogen atoms the bond lengths are becoming slightly elongated.
;
####################################################################### 
# 
# 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_cu_2236_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2506344'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
loop_
_audit_author_email
catherine.olguinellmeier@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V134 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-02-14
_diffrn_source_power             0.05
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) N2(0.5) C40(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C30(H30), C12(H12), C24(H24), C11(H11), C2(H2), C18(H18), C33(H33),
 C9(H9), C25(H25), C35(H35), C3(H3), C7(H7), C10(H10), C28(H28), C15(H15),
 C29(H29), C19(H19), C27(H27), C16(H16)
3.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C41(H41A,H41B,
 H41C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C80 H61 B2 F2 N3'
_chemical_formula_moiety         '2(C39 H29 B F N), C2 H3 N'
_chemical_formula_weight         1123.93
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.2943(11)
_cell_length_b                   12.2566(7)
_cell_length_c                   31.139(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3165.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9207
_cell_measurement_theta_min      3.870
_cell_measurement_theta_max      78.776
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7580
_exptl_absorpt_correction_T_max  0.9949
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1114 before and 0.0800 after correction.
The Ratio of minimum to maximum transmission is 0.7619.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.768
_shelx_estimated_absorpt_T_max   0.949
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            67824
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_theta_min         3.876
_diffrn_reflns_theta_max         79.429
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       38
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6826
_reflns_number_gt                6432
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    1.000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.15/2021-03-16 and APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1170P)²+2.4975P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6826
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.2123
_refine_ls_wR_factor_gt          0.2099
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.02(10)
_refine_ls_abs_structure_details 
;
 Flack x determined using 2601 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'
F F 0.0727 0.0534 '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'

_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_
_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
F1 F 0.5389(4) 0.9795(3) 0.58047(10) 0.0492(7) Uani 1 1 d . . . . .
N1 N 0.1917(4) 0.4385(3) 0.66460(12) 0.0331(8) Uani 1 1 d . . . . .
H1 H 0.129855 0.380157 0.664993 0.040 Uiso 1 1 calc R U . . .
C22 C 0.5851(5) 0.6482(3) 0.68124(14) 0.0294(8) Uani 1 1 d . . . . .
C31 C 0.2536(5) 0.3819(4) 0.58731(14) 0.0333(9) Uani 1 1 d . . . . .
C4 C 0.1789(5) 0.6410(3) 0.77281(13) 0.0291(8) Uani 1 1 d . . . . .
C23 C 0.6928(5) 0.6720(4) 0.64670(14) 0.0304(8) Uani 1 1 d . . . . .
C30 C 0.6391(5) 0.6673(3) 0.72371(14) 0.0298(8) Uani 1 1 d . . . . .
H30 H 0.572860 0.646598 0.747217 0.036 Uiso 1 1 calc R U . . .
C17 C 0.4857(6) 0.9344(4) 0.61753(16) 0.0374(10) Uani 1 1 d . . . . .
C5 C 0.2732(4) 0.6707(3) 0.73676(13) 0.0283(8) Uani 1 1 d . . . . .
C6 C 0.3266(4) 0.7852(3) 0.73358(13) 0.0281(8) Uani 1 1 d . . . . .
C12 C 0.0942(5) 0.6803(4) 0.84917(14) 0.0333(9) Uani 1 1 d . . . . .
H12 H 0.043499 0.611028 0.851206 0.040 Uiso 1 1 calc R U . . .
C24 C 0.6537(5) 0.6372(4) 0.60460(14) 0.0330(9) Uani 1 1 d . . . . .
H24 H 0.718401 0.659330 0.580980 0.040 Uiso 1 1 calc R U . . .
C11 C 0.0941(5) 0.7488(4) 0.88402(14) 0.0366(9) Uani 1 1 d . . . . .
H11 H 0.046892 0.725613 0.910267 0.044 Uiso 1 1 calc R U . . .
C2 C 0.0888(5) 0.4802(4) 0.73511(15) 0.0321(9) Uani 1 1 d . . . . .
H2 H 0.016504 0.420307 0.733032 0.039 Uiso 1 1 calc R U . . .
C18 C 0.5643(5) 0.9581(4) 0.65515(16) 0.0359(9) Uani 1 1 d . . . . .
H18 H 0.653088 1.007066 0.655390 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4320(5) 0.5973(3) 0.67161(14) 0.0301(8) Uani 1 1 d . . . . .
C33 C 0.1323(6) 0.3472(4) 0.51770(15) 0.0394(10) Uani 1 1 d . . . . .
H33 H 0.073204 0.372772 0.493583 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2349(5) 0.8860(4) 0.84374(15) 0.0336(9) Uani 1 1 d . . . . .
H9 H 0.280883 0.956845 0.841869 0.040 Uiso 1 1 calc R U . . .
C25 C 0.5231(5) 0.5718(4) 0.59807(15) 0.0336(9) Uani 1 1 d . . . . .
H25 H 0.506077 0.541105 0.570431 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3031(5) 0.5916(3) 0.70364(13) 0.0290(8) Uani 1 1 d . . . . .
C8 C 0.2411(5) 0.8157(4) 0.80787(14) 0.0304(8) Uani 1 1 d . . . . .
C35 C 0.2681(5) 0.2030(4) 0.55473(15) 0.0388(10) Uani 1 1 d . . . . .
H35 H 0.303105 0.129235 0.555916 0.047 Uiso 1 1 calc R U . . .
C1 C 0.1940(5) 0.5032(3) 0.70082(14) 0.0289(8) Uani 1 1 d . . . . .
C3 C 0.0896(5) 0.5426(4) 0.77110(14) 0.0319(9) Uani 1 1 d . . . . .
H3 H 0.029484 0.519984 0.795485 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4114(5) 0.5482(3) 0.63160(14) 0.0308(8) Uani 1 1 d . . . . .
C7 C 0.3104(5) 0.8510(3) 0.76860(14) 0.0297(8) Uani 1 1 d . . . . .
H7 H 0.347270 0.924206 0.766613 0.036 Uiso 1 1 calc R U . . .
C10 C 0.1636(5) 0.8531(4) 0.88111(14) 0.0358(9) Uani 1 1 d . . . . .
H10 H 0.160880 0.900835 0.905145 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1694(5) 0.7119(3) 0.81000(13) 0.0290(8) Uani 1 1 d . . . . .
C28 C 0.8865(5) 0.7465(4) 0.69715(15) 0.0343(9) Uani 1 1 d . . . . .
H28 H 0.985335 0.783101 0.702715 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3028(5) 0.8165(4) 0.65372(14) 0.0316(8) Uani 1 1 d . . . . .
H15 H 0.212669 0.768736 0.653148 0.038 Uiso 1 1 calc R U . . .
C29 C 0.7866(5) 0.7156(4) 0.73149(15) 0.0339(9) Uani 1 1 d . . . . .
H29 H 0.820661 0.727946 0.760201 0.041 Uiso 1 1 calc R U . . .
C19 C 0.5115(5) 0.9091(4) 0.69296(15) 0.0328(9) Uani 1 1 d . . . . .
H19 H 0.564573 0.925098 0.719255 0.039 Uiso 1 1 calc R U . . .
C32 C 0.1684(6) 0.4190(4) 0.55099(15) 0.0362(9) Uani 1 1 d . . . . .
C36 C 0.3046(5) 0.2727(4) 0.58850(14) 0.0353(9) Uani 1 1 d . . . . .
C34 C 0.1812(6) 0.2389(5) 0.51914(15) 0.0411(11) Uani 1 1 d . . . . .
C27 C 0.8426(5) 0.7244(4) 0.65598(15) 0.0340(9) Uani 1 1 d . . . . .
H27 H 0.912522 0.743994 0.633081 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3538(5) 0.8649(4) 0.61582(15) 0.0359(9) Uani 1 1 d . . . . .
H16 H 0.300046 0.850912 0.589452 0.043 Uiso 1 1 calc R U . . .
C14 C 0.3806(5) 0.8364(3) 0.69267(14) 0.0300(8) Uani 1 1 d . . . . .
C37 C 0.3982(6) 0.2279(4) 0.62602(17) 0.0416(11) Uani 1 1 d . . . . .
H37A H 0.423848 0.287219 0.645981 0.062 Uiso 1 1 calc R U . . .
H37B H 0.498288 0.194571 0.615678 0.062 Uiso 1 1 calc R U . . .
H37C H 0.333152 0.172720 0.640828 0.062 Uiso 1 1 calc R U . . .
C39 C 0.1073(7) 0.5353(4) 0.54920(18) 0.0467(12) Uani 1 1 d . . . . .
H39A H 0.042792 0.550613 0.574867 0.070 Uiso 1 1 calc R U . . .
H39B H 0.040446 0.544929 0.523526 0.070 Uiso 1 1 calc R U . . .
H39C H 0.199051 0.585550 0.548038 0.070 Uiso 1 1 calc R U . . .
C38 C 0.1357(7) 0.1590(5) 0.48404(17) 0.0503(13) Uani 1 1 d . . . . .
H38A H 0.029133 0.128164 0.490163 0.075 Uiso 1 1 calc R U . . .
H38B H 0.215597 0.100112 0.482918 0.075 Uiso 1 1 calc R U . . .
H38C H 0.133019 0.196904 0.456347 0.075 Uiso 1 1 calc R U . . .
B1 B 0.2816(6) 0.4591(4) 0.62690(16) 0.0308(9) Uani 1 1 d . . . . .
C41 C 0.3740(17) 0.6064(13) 0.4618(5) 0.067(4) Uani 0.5 1 d . . P . .
H41A H 0.356783 0.530217 0.470265 0.100 Uiso 0.5 1 calc R U P . .
H41B H 0.370434 0.612302 0.430463 0.100 Uiso 0.5 1 calc R U P . .
H41C H 0.289282 0.652087 0.474381 0.100 Uiso 0.5 1 calc R U P . .
N2 N 0.6504(16) 0.6748(10) 0.4892(3) 0.064(3) Uani 0.5 1 d . . P . .
C40 C 0.5272(16) 0.6419(11) 0.4769(4) 0.053(3) Uani 0.5 1 d . . P . .


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
F1 C17 1.354(5) . ?
N1 H1 0.8800 . ?
N1 C1 1.379(6) . ?
N1 B1 1.414(6) . ?
C22 C23 1.428(6) . ?
C22 C30 1.416(6) . ?
C22 C21 1.447(6) . ?
C31 C32 1.409(6) . ?
C31 C36 1.404(6) . ?
C31 B1 1.571(6) . ?
C4 C5 1.416(6) . ?
C4 C3 1.417(6) . ?
C4 C13 1.450(6) . ?
C23 C24 1.416(6) . ?
C23 C27 1.428(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.380(6) . ?
C17 C18 1.372(7) . ?
C17 C16 1.387(7) . ?
C5 C6 1.475(6) . ?
C5 C20 1.437(6) . ?
C6 C7 1.363(6) . ?
C6 C14 1.489(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.372(6) . ?
C12 C13 1.424(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.363(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.405(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.407(6) . ?
C2 C3 1.357(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(7) . ?
C21 C20 1.464(6) . ?
C21 C26 1.394(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.392(7) . ?
C33 C34 1.389(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.412(6) . ?
C9 C10 1.367(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.426(6) . ?
C20 C1 1.413(6) . ?
C8 C7 1.419(6) . ?
C8 C13 1.405(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(6) . ?
C35 C34 1.394(7) . ?
C3 H3 0.9500 . ?
C26 B1 1.541(6) . ?
C7 H7 0.9500 . ?
C10 H10 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.405(6) . ?
C28 C27 1.360(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(6) . ?
C15 C14 1.395(6) . ?
C29 H29 0.9500 . ?
C19 H19 0.9500 . ?
C19 C14 1.405(6) . ?
C32 C39 1.514(7) . ?
C36 C37 1.506(6) . ?
C34 C38 1.516(7) . ?
C27 H27 0.9500 . ?
C16 H16 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C40 1.42(2) . ?
N2 C40 1.163(18) . ?

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
C1 N1 H1 117.7 . . ?
C1 N1 B1 124.7(4) . . ?
B1 N1 H1 117.7 . . ?
C23 C22 C21 118.7(4) . . ?
C30 C22 C23 118.2(4) . . ?
C30 C22 C21 122.9(4) . . ?
C32 C31 B1 120.6(4) . . ?
C36 C31 C32 118.7(4) . . ?
C36 C31 B1 120.6(4) . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 C13 120.6(4) . . ?
C3 C4 C13 120.8(4) . . ?
C22 C23 C27 118.9(4) . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 C27 121.5(4) . . ?
C22 C30 H30 119.5 . . ?
C29 C30 C22 121.0(4) . . ?
C29 C30 H30 119.5 . . ?
F1 C17 C18 119.1(4) . . ?
F1 C17 C16 118.4(4) . . ?
C18 C17 C16 122.5(4) . . ?
C4 C5 C6 117.6(4) . . ?
C4 C5 C20 119.4(4) . . ?
C20 C5 C6 122.9(4) . . ?
C5 C6 C14 123.2(4) . . ?
C7 C6 C5 118.7(4) . . ?
C7 C6 C14 117.7(4) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.7(4) . . ?
C13 C12 H12 119.6 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C12 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C3 C2 C1 120.7(4) . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(4) . . ?
C19 C18 H18 120.6 . . ?
C22 C21 C20 121.4(4) . . ?
C26 C21 C22 118.6(4) . . ?
C26 C21 C20 119.9(4) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C34 C33 C32 121.1(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C8 120.6(4) . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.8(4) . . ?
C26 C25 H25 119.1 . . ?
C5 C20 C21 125.6(4) . . ?
C1 C20 C5 116.8(4) . . ?
C1 C20 C21 117.5(4) . . ?
C9 C8 C7 120.7(4) . . ?
C13 C8 C9 120.0(4) . . ?
C13 C8 C7 119.2(4) . . ?
C36 C35 H35 119.3 . . ?
C36 C35 C34 121.4(5) . . ?
C34 C35 H35 119.3 . . ?
N1 C1 C2 119.7(4) . . ?
N1 C1 C20 120.0(4) . . ?
C2 C1 C20 120.2(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3 119.5 . . ?
C21 C26 C25 119.1(4) . . ?
C21 C26 B1 118.5(4) . . ?
C25 C26 B1 121.9(4) . . ?
C6 C7 C8 123.3(4) . . ?
C6 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 120.0 . . ?
C12 C13 C4 123.0(4) . . ?
C8 C13 C4 118.8(4) . . ?
C8 C13 C12 118.2(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.3(4) . . ?
C16 C15 H15 119.2 . . ?
C16 C15 C14 121.6(4) . . ?
C14 C15 H15 119.2 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C14 120.7(4) . . ?
C14 C19 H19 119.6 . . ?
C31 C32 C39 120.1(4) . . ?
C33 C32 C31 120.1(4) . . ?
C33 C32 C39 119.7(4) . . ?
C31 C36 C37 121.5(4) . . ?
C35 C36 C31 120.1(4) . . ?
C35 C36 C37 118.4(4) . . ?
C33 C34 C35 118.6(4) . . ?
C33 C34 C38 121.5(5) . . ?
C35 C34 C38 119.9(5) . . ?
C23 C27 H27 119.5 . . ?
C28 C27 C23 120.9(4) . . ?
C28 C27 H27 119.5 . . ?
C17 C16 C15 118.1(4) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
C15 C14 C6 122.1(4) . . ?
C15 C14 C19 118.3(4) . . ?
C19 C14 C6 119.6(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 B1 C31 117.8(4) . . ?
N1 B1 C26 114.6(4) . . ?
C26 B1 C31 127.2(4) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
N2 C40 C41 177.6(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C17 C18 C19 -178.3(4) . . . . ?
F1 C17 C16 C15 178.2(4) . . . . ?
C22 C23 C24 C25 -6.8(6) . . . . ?
C22 C23 C27 C28 3.3(6) . . . . ?
C22 C30 C29 C28 -0.2(6) . . . . ?
C22 C21 C20 C5 31.5(6) . . . . ?
C22 C21 C20 C1 -151.4(4) . . . . ?
C22 C21 C26 C25 -15.1(6) . . . . ?
C22 C21 C26 B1 157.0(4) . . . . ?
C4 C5 C6 C7 12.4(5) . . . . ?
C4 C5 C6 C14 -160.5(4) . . . . ?
C4 C5 C20 C21 -161.2(4) . . . . ?
C4 C5 C20 C1 21.7(5) . . . . ?
C23 C22 C30 C29 5.1(6) . . . . ?
C23 C22 C21 C20 -167.0(4) . . . . ?
C23 C22 C21 C26 16.3(6) . . . . ?
C23 C24 C25 C26 8.2(7) . . . . ?
C30 C22 C23 C24 169.5(4) . . . . ?
C30 C22 C23 C27 -6.5(6) . . . . ?
C30 C22 C21 C20 18.5(6) . . . . ?
C30 C22 C21 C26 -158.3(4) . . . . ?
C17 C18 C19 C14 0.3(6) . . . . ?
C5 C4 C3 C2 -2.7(6) . . . . ?
C5 C4 C13 C12 -171.5(4) . . . . ?
C5 C4 C13 C8 6.8(5) . . . . ?
C5 C6 C7 C8 -1.5(6) . . . . ?
C5 C6 C14 C15 40.6(6) . . . . ?
C5 C6 C14 C19 -140.9(4) . . . . ?
C5 C20 C1 N1 165.2(4) . . . . ?
C5 C20 C1 C2 -15.6(6) . . . . ?
C6 C5 C20 C21 23.5(6) . . . . ?
C6 C5 C20 C1 -153.7(4) . . . . ?
C12 C11 C10 C9 -1.5(7) . . . . ?
C24 C23 C27 C28 -172.6(4) . . . . ?
C24 C25 C26 C21 3.0(6) . . . . ?
C24 C25 C26 B1 -168.9(4) . . . . ?
C11 C12 C13 C4 177.3(4) . . . . ?
C11 C12 C13 C8 -1.0(6) . . . . ?
C18 C17 C16 C15 -1.3(7) . . . . ?
C18 C19 C14 C6 -179.9(4) . . . . ?
C18 C19 C14 C15 -1.5(6) . . . . ?
C21 C22 C23 C24 -5.3(6) . . . . ?
C21 C22 C23 C27 178.7(4) . . . . ?
C21 C22 C30 C29 179.6(4) . . . . ?
C21 C20 C1 N1 -12.2(6) . . . . ?
C21 C20 C1 C2 167.0(4) . . . . ?
C21 C26 B1 N1 1.8(6) . . . . ?
C21 C26 B1 C31 -170.7(4) . . . . ?
C9 C8 C7 C6 176.8(4) . . . . ?
C9 C8 C13 C4 -179.4(4) . . . . ?
C9 C8 C13 C12 -1.0(6) . . . . ?
C25 C26 B1 N1 173.8(4) . . . . ?
C25 C26 B1 C31 1.2(7) . . . . ?
C20 C5 C6 C7 -172.2(4) . . . . ?
C20 C5 C6 C14 14.9(6) . . . . ?
C20 C21 C26 C25 168.1(4) . . . . ?
C20 C21 C26 B1 -19.7(6) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C1 N1 B1 C31 -175.1(4) . . . . ?
C1 N1 B1 C26 11.6(6) . . . . ?
C1 C2 C3 C4 9.0(6) . . . . ?
C3 C4 C5 C6 162.7(3) . . . . ?
C3 C4 C5 C20 -12.9(6) . . . . ?
C3 C4 C13 C12 10.7(6) . . . . ?
C3 C4 C13 C8 -171.0(4) . . . . ?
C3 C2 C1 N1 179.7(4) . . . . ?
C3 C2 C1 C20 0.5(6) . . . . ?
C26 C21 C20 C5 -151.8(4) . . . . ?
C26 C21 C20 C1 25.3(6) . . . . ?
C7 C6 C14 C15 -132.4(4) . . . . ?
C7 C6 C14 C19 46.0(5) . . . . ?
C7 C8 C13 C4 4.4(5) . . . . ?
C7 C8 C13 C12 -177.2(4) . . . . ?
C10 C9 C8 C7 177.9(4) . . . . ?
C10 C9 C8 C13 1.8(6) . . . . ?
C13 C4 C5 C6 -15.0(5) . . . . ?
C13 C4 C5 C20 169.4(3) . . . . ?
C13 C4 C3 C2 175.0(4) . . . . ?
C13 C12 C11 C10 2.3(7) . . . . ?
C13 C8 C7 C6 -7.1(6) . . . . ?
C29 C28 C27 C23 1.6(7) . . . . ?
C32 C31 C36 C35 -1.3(6) . . . . ?
C32 C31 C36 C37 179.2(4) . . . . ?
C32 C31 B1 N1 107.0(5) . . . . ?
C32 C31 B1 C26 -80.7(6) . . . . ?
C32 C33 C34 C35 -0.1(7) . . . . ?
C32 C33 C34 C38 177.1(5) . . . . ?
C36 C31 C32 C33 1.8(7) . . . . ?
C36 C31 C32 C39 178.2(4) . . . . ?
C36 C31 B1 N1 -69.2(6) . . . . ?
C36 C31 B1 C26 103.1(6) . . . . ?
C36 C35 C34 C33 0.6(7) . . . . ?
C36 C35 C34 C38 -176.7(4) . . . . ?
C34 C33 C32 C31 -1.1(7) . . . . ?
C34 C33 C32 C39 -177.5(5) . . . . ?
C34 C35 C36 C31 0.1(7) . . . . ?
C34 C35 C36 C37 179.6(4) . . . . ?
C27 C23 C24 C25 169.1(4) . . . . ?
C27 C28 C29 C30 -3.3(7) . . . . ?
C16 C17 C18 C19 1.2(7) . . . . ?
C16 C15 C14 C6 179.8(4) . . . . ?
C16 C15 C14 C19 1.3(6) . . . . ?
C14 C6 C7 C8 171.9(4) . . . . ?
C14 C15 C16 C17 0.0(7) . . . . ?
B1 N1 C1 C2 174.4(4) . . . . ?
B1 N1 C1 C20 -6.4(6) . . . . ?
B1 C31 C32 C33 -174.5(4) . . . . ?
B1 C31 C32 C39 1.9(7) . . . . ?
B1 C31 C36 C35 175.0(4) . . . . ?
B1 C31 C36 C37 -4.5(7) . . . . ?

####################################################################### 
# 
# 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_cu_2715_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2506356'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;

loop_
_audit_author_email
catherine.olguinellmeier@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V152 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C41.08 H34.08 Cl3.26 N'
_chemical_formula_moiety         '1.085(C H Cl3), C40 H33 N'
_chemical_formula_weight         657.19
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.7361(3)
_cell_length_b                   20.0189(5)
_cell_length_c                   28.7963(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6765.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9091
_cell_measurement_theta_min      3.070
_cell_measurement_theta_max      78.994
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'Crystals were obtained from a dried out NMR tube (chloroform).'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             2743
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    2.862
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4894
_exptl_absorpt_correction_T_max  0.8796
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0981 before and 0.0747 after correction.
The Ratio of minimum to maximum transmission is 0.5564.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.455
_shelx_estimated_absorpt_T_max   0.799
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            158797
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_theta_min         2.688
_diffrn_reflns_theta_max         79.381
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14564
_reflns_number_gt                13782
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    1.000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS 8.5.5.6/2024-10-24 and APEX6 2024.9-1'
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
'The disordered chloroform poses a problem in this model. It can not be masked with solvent mask or sqeeze, because this is the fragment with the highest impact on the scattering factor. After removal, the Flack parameter becomes ambigous. With a multi part disorder model a reasonable R1 and good Flack parameter is achieved. However, many geometrical constrains were applied on the chloroform molecules, including isotropic refinement for low occupancy positions, and generally the occupancies seem to sum up to significantly less than integer numbers. Considering the packing scheme, volatile solvent appears possible, because the chloroform molecules occupy a cavity that appears connected along the a axis. Hence, no SUMP parameter was used to fis the sum formula.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0723P)²+5.8005P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         14564
_refine_ls_number_parameters     906
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1488
_refine_ls_wR_factor_gt          0.1456
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.007(4)
_refine_ls_abs_structure_details 
;
 Flack x determined using 5849 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_audit_creation_date             2025-07-23
_exptl_crystal_colour_primary    colourless
_diffrn_source_power             0.05
_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
 N1-H1B = N1-H1A = N2-H2B = N2-H2A
 0.88 with sigma of 0.02
 C1D-Cl11 \\sim C1D-Cl10 \\sim C1D-Cl12
 with sigma of 0.02
 C1S-Cl2S \\sim C1S-Cl1S \\sim C1S-Cl3S
 with sigma of 0.02
 Cl11-Cl10 \\sim Cl10-Cl12 \\sim Cl12-Cl11
 with sigma of 0.04
 Cl2S-Cl1S \\sim Cl1S-Cl3S \\sim Cl3S-Cl2S
 with sigma of 0.04
 C2S-Cl6S \\sim C2S-Cl5S \\sim C2S-Cl4S
 with sigma of 0.02
 Cl6S-Cl5S \\sim Cl5S-Cl4S \\sim Cl4S-Cl6S
 with sigma of 0.04
 C1C-Cl8S \\sim C1C-Cl7S \\sim C1C-Cl9S
 with sigma of 0.02
 Cl8S-Cl7S \\sim Cl7S-Cl9S \\sim Cl9S-Cl8S
 with sigma of 0.04
 C5S-Cl20 \\sim C5S-Cl19 \\sim C5S-Cl21
 with sigma of 0.02
 Cl20-Cl19 \\sim Cl19-Cl21 \\sim Cl21-Cl20
 with sigma of 0.04
 C3S-Cl13 \\sim C3S-Cl14 \\sim C3S-Cl15
 with sigma of 0.02
 Cl13-Cl14 \\sim Cl14-Cl15 \\sim Cl15-Cl13
 with sigma of 0.04
 C4S-Cl17 \\sim C4S-Cl18 \\sim C4S-Cl16
 with sigma of 0.02
 Cl17-Cl18 \\sim Cl18-Cl16 \\sim Cl16-Cl17
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1D \\sim Cl10 \\sim Cl11 \\sim Cl12: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C1S \\sim Cl1S \\sim Cl2S \\sim Cl3S: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C2S \\sim Cl4S \\sim Cl5S \\sim Cl6S: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C1C \\sim Cl7S \\sim Cl8S \\sim Cl9S: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C5S \\sim Cl19 \\sim Cl20 \\sim Cl21: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C3S \\sim Cl13 \\sim Cl14 \\sim Cl15: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C4S \\sim Cl16 \\sim Cl17 \\sim Cl18: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C1D, Cl10, Cl11, Cl12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1S, Cl1S, Cl2S, Cl3S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C1C, Cl7S, Cl8S, Cl9S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C2S, Cl4S, Cl5S, Cl6S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C3S, Cl13, Cl14, Cl15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C5S, Cl19, Cl20, Cl21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C4S, Cl16, Cl17, Cl18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(C1C)=Sof(H1C)=Sof(Cl7S)=Sof(Cl8S)=Sof(Cl9S)=1-FVAR(1)
 Sof(C1S)=Sof(H1S)=Sof(Cl1S)=Sof(Cl2S)=Sof(Cl3S)=FVAR(1)
 Sof(C2S)=Sof(H2S)=Sof(Cl4S)=Sof(Cl5S)=Sof(Cl6S)=FVAR(2)
 Sof(C1D)=Sof(H1D)=Sof(Cl10)=Sof(Cl11)=Sof(Cl12)=FVAR(3)
 Sof(C3S)=Sof(H3S)=Sof(Cl13)=Sof(Cl14)=Sof(Cl15)=FVAR(4)
 Sof(C4S)=Sof(H4S)=Sof(Cl16)=Sof(Cl17)=Sof(Cl18)=FVAR(5)
 Fixed Sof: C5S(0.15) H5S(0.15) Cl19(0.15) Cl20(0.15) Cl21(0.15)
 Fixed Uiso: C1D(0.1) Cl10(0.1) Cl11(0.1) Cl12(0.1) C3S(0.1) Cl13(0.1)
 Cl14(0.1) Cl15(0.1) C4S(0.1) Cl16(0.1) Cl17(0.1) Cl18(0.1)
6.a Free rotating group:
 C1S(Cl1S,Cl2S,Cl3S), C2S(Cl4S,Cl5S,Cl6S), C1C(Cl7S,Cl8S,Cl9S), C1D(Cl10,Cl11,
 Cl12), C3S(Cl13,Cl14,Cl15), C4S(Cl16,Cl17,Cl18), C5S(Cl19,Cl20,Cl21)
6.b Ternary CH refined with riding coordinates:
 C1S(H1S), C2S(H2S), C1C(H1C), C1D(H1D), C3S(H3S), C4S(H4S), C5S(H5S)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C17(H17),
 C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C33(H33), C34(H34), C35(H35),
  C36(H36), C39(H39), C40(H40), C45(H45), C46(H46), C48(H48), C49(H49),
 C50(H50), C51(H51), C53(H53), C56(H56), C57(H57), C59(H59), C60(H60), C66(H66),
  C68(H68), C73(H73), C74(H74), C77(H77), C78(H78), C79(H79), C80(H80)
6.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C30(H30A,H30B,
 H30C), C61(H61A,H61B,H61C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C)
;

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
C1S C 0.3609(2) 0.95389(16) 0.95908(9) 0.050(2) Uani 0.681(10) 1 d DG U P A 1
H1S H 0.354856 0.934400 0.927205 0.060 Uiso 0.681(10) 1 calc R U P A 1
Cl1S Cl 0.3763(4) 1.04205(17) 0.9528(2) 0.1066(19) Uani 0.681(10) 1 d DG U P A
1
Cl2S Cl 0.4828(3) 0.91776(14) 0.98619(12) 0.0646(8) Uani 0.681(10) 1 d DG U P A
1
Cl3S Cl 0.2334(3) 0.9332(2) 0.9895(2) 0.0539(10) Uani 0.681(10) 1 d DG U P A 1
C2S C -0.16979(15) 0.50667(8) 0.88346(5) 0.0380(12) Uani 0.751(8) 1 d DG U P B
1
H2S H -0.223244 0.536524 0.900796 0.046 Uiso 0.751(8) 1 calc R U P B 1
Cl4S Cl -0.0298(2) 0.54003(12) 0.89008(9) 0.0503(8) Uani 0.751(8) 1 d DG U P B
1
Cl5S Cl -0.21296(15) 0.50664(12) 0.82408(6) 0.0563(6) Uani 0.751(8) 1 d DG U P
B 1
Cl6S Cl -0.1806(3) 0.42533(12) 0.90832(10) 0.0698(8) Uani 0.751(8) 1 d DG U P B
1
C1C C 0.3750(7) 0.9427(2) 0.9590(2) 0.074(8) Uani 0.319(10) 1 d DG U P A 2
H1C H 0.378760 0.903090 0.937899 0.088 Uiso 0.319(10) 1 calc R U P A 2
Cl7S Cl 0.3535(4) 1.0147(4) 0.9236(3) 0.072(3) Uani 0.319(10) 1 d DG U P A 2
Cl8S Cl 0.5071(6) 0.9471(8) 0.9895(3) 0.104(4) Uani 0.319(10) 1 d DG U P A 2
Cl9S Cl 0.2586(8) 0.9300(5) 0.9978(3) 0.0425(15) Uani 0.319(10) 1 d DG U P A 2
C1D C -0.099(3) 0.4694(13) 0.8599(11) 0.100 Uiso 0.081(7) 1 d DG U P C 2
H1D H -0.061313 0.437967 0.837549 0.120 Uiso 0.081(7) 1 calc R U P C 2
Cl10 Cl -0.188(3) 0.524(2) 0.8271(13) 0.100 Uiso 0.081(7) 1 d DG U P C 2
Cl11 Cl 0.012(3) 0.515(2) 0.8886(10) 0.100 Uiso 0.081(7) 1 d DG U P C 2
Cl12 Cl -0.179(4) 0.420(2) 0.900(2) 0.100 Uiso 0.081(7) 1 d DG U P C 2
C3S C -0.1446(14) 0.4783(8) 0.8744(5) 0.100 Uiso 0.119(3) 1 d DG U P D 3
H3S H -0.156597 0.457308 0.905585 0.120 Uiso 0.119(3) 1 calc R U P D 3
Cl13 Cl -0.0360(17) 0.5399(12) 0.8807(12) 0.100 Uiso 0.119(3) 1 d DG U P D 3
Cl14 Cl -0.1022(15) 0.4138(8) 0.8354(7) 0.100 Uiso 0.119(3) 1 d DG U P D 3
Cl15 Cl -0.2765(13) 0.5149(8) 0.8572(7) 0.100 Uiso 0.119(3) 1 d DG U P D 3
C4S C -0.180(3) 0.5112(13) 0.8720(10) 0.100 Uiso 0.069(4) 1 d DG U P E 4
H4S H -0.237343 0.526765 0.895309 0.120 Uiso 0.069(4) 1 calc R U P E 4
Cl16 Cl -0.216(3) 0.5486(16) 0.8177(12) 0.100 Uiso 0.069(4) 1 d DG U P E 4
Cl17 Cl -0.043(6) 0.538(2) 0.892(2) 0.100 Uiso 0.069(4) 1 d DG U P E 4
Cl18 Cl -0.189(3) 0.4224(13) 0.8691(13) 0.100 Uiso 0.069(4) 1 d DG U P E 4
C5S C -0.0895(9) 0.3517(5) 0.9875(3) 0.105(16) Uani 0.15 1 d DG U P F 4
H5S H -0.083584 0.317500 0.962301 0.126 Uiso 0.15 1 calc R U P F 4
Cl19 Cl 0.0040(13) 0.4187(5) 0.9729(4) 0.116(5) Uani 0.15 1 d DG U P F 4
Cl20 Cl -0.0480(10) 0.3124(6) 1.0405(3) 0.096(4) Uani 0.15 1 d DG U P F 4
Cl21 Cl -0.2341(9) 0.3788(7) 0.9897(6) 0.174(12) Uani 0.15 1 d DG U P F 4
N1 N 0.3526(3) 0.87601(18) 0.85574(14) 0.0410(8) Uani 1 1 d D . . . .
H1A H 0.307(5) 0.843(3) 0.848(2) 0.08(2) Uiso 1 1 d D . . . .
H1B H 0.333(5) 0.911(2) 0.8384(19) 0.066(18) Uiso 1 1 d D . . . .
C1 C 0.4679(3) 0.85880(19) 0.86160(13) 0.0326(7) Uani 1 1 d . . . . .
C2 C 0.5006(3) 0.79279(18) 0.86890(12) 0.0293(7) Uani 1 1 d . . . . .
C3 C 0.4118(3) 0.73958(19) 0.86194(13) 0.0304(7) Uani 1 1 d . . . . .
C4 C 0.3488(3) 0.7170(2) 0.90142(13) 0.0317(7) Uani 1 1 d . . . . .
C5 C 0.2724(3) 0.6620(2) 0.89695(13) 0.0341(8) Uani 1 1 d . . . . .
C6 C 0.2134(4) 0.6398(2) 0.93694(15) 0.0415(9) Uani 1 1 d . . . . .
H6 H 0.165509 0.601690 0.934796 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2237(4) 0.6722(3) 0.97868(15) 0.0452(10) Uani 1 1 d . . . . .
H7 H 0.182496 0.656724 1.004980 0.054 Uiso 1 1 calc R U . . .
C8 C 0.2950(4) 0.7280(2) 0.98253(14) 0.0429(9) Uani 1 1 d . . . . .
H8 H 0.300283 0.751170 1.011220 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3571(4) 0.7492(2) 0.94502(13) 0.0367(8) Uani 1 1 d . . . . .
H9 H 0.406867 0.786372 0.948375 0.044 Uiso 1 1 calc R U . . .
C10 C 0.2562(3) 0.6337(2) 0.85266(14) 0.0352(8) Uani 1 1 d . . . . .
H10 H 0.208781 0.595536 0.849345 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3079(3) 0.6604(2) 0.81444(13) 0.0335(8) Uani 1 1 d . . . . .
H11 H 0.292251 0.641971 0.784712 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3845(3) 0.71528(18) 0.81810(13) 0.0285(7) Uani 1 1 d . . . . .
C13 C 0.4192(3) 0.74952(18) 0.77363(13) 0.0298(7) Uani 1 1 d . . . . .
C14 C 0.5291(3) 0.74575(19) 0.75416(13) 0.0332(8) Uani 1 1 d . . . . .
C15 C 0.5521(3) 0.7794(2) 0.71305(14) 0.0375(8) Uani 1 1 d . . . . .
H15 H 0.626604 0.776679 0.700332 0.045 Uiso 1 1 calc R U . . .
C16 C 0.4706(4) 0.8169(2) 0.68978(14) 0.0374(8) Uani 1 1 d . . . . .
C17 C 0.3619(4) 0.81940(19) 0.70886(13) 0.0348(8) Uani 1 1 d . . . . .
H17 H 0.304639 0.844522 0.693414 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3340(3) 0.78619(18) 0.75003(13) 0.0308(7) Uani 1 1 d . . . . .
C19 C 0.2118(3) 0.7898(2) 0.76640(14) 0.0357(8) Uani 1 1 d . . . . .
H19A H 0.170288 0.750294 0.755527 0.054 Uiso 1 1 calc R U . . .
H19B H 0.175811 0.830134 0.753879 0.054 Uiso 1 1 calc R U . . .
H19C H 0.209985 0.791289 0.800411 0.054 Uiso 1 1 calc R U . . .
C20 C 0.4981(5) 0.8513(3) 0.64463(17) 0.0515(11) Uani 1 1 d . . . . .
H20A H 0.572329 0.873478 0.647156 0.077 Uiso 1 1 calc R U . . .
H20B H 0.439267 0.884642 0.637811 0.077 Uiso 1 1 calc R U . . .
H20C H 0.500655 0.818270 0.619548 0.077 Uiso 1 1 calc R U . . .
C21 C 0.6220(3) 0.7037(3) 0.77547(16) 0.0432(10) Uani 1 1 d . . . . .
H21A H 0.646821 0.723948 0.804741 0.065 Uiso 1 1 calc R U . . .
H21B H 0.686675 0.701027 0.754038 0.065 Uiso 1 1 calc R U . . .
H21C H 0.592750 0.658619 0.781497 0.065 Uiso 1 1 calc R U . . .
C22 C 0.6155(3) 0.77778(18) 0.88231(12) 0.0290(7) Uani 1 1 d . . . . .
C23 C 0.6544(3) 0.71105(18) 0.89612(12) 0.0287(7) Uani 1 1 d . . . . .
C24 C 0.5806(3) 0.65239(18) 0.90823(13) 0.0306(7) Uani 1 1 d . . . . .
C25 C 0.5449(3) 0.6451(2) 0.95424(13) 0.0343(8) Uani 1 1 d . . . . .
H25 H 0.561976 0.678928 0.976281 0.041 Uiso 1 1 calc R U . . .
C26 C 0.4848(4) 0.5888(2) 0.96801(14) 0.0387(9) Uani 1 1 d . . . . .
H26 H 0.460677 0.584723 0.999373 0.046 Uiso 1 1 calc R U . . .
C27 C 0.4591(4) 0.5380(2) 0.93634(15) 0.0401(9) Uani 1 1 d . . . . .
C28 C 0.4972(4) 0.5448(2) 0.89122(15) 0.0407(9) Uani 1 1 d . . . . .
H28 H 0.482084 0.510340 0.869388 0.049 Uiso 1 1 calc R U . . .
C29 C 0.5573(4) 0.60117(19) 0.87714(14) 0.0363(8) Uani 1 1 d . . . . .
H29 H 0.582609 0.604662 0.845903 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3903(5) 0.4777(2) 0.95112(18) 0.0539(13) Uani 1 1 d . . . . .
H30A H 0.376053 0.449116 0.924102 0.081 Uiso 1 1 calc R U . . .
H30B H 0.317460 0.492439 0.964242 0.081 Uiso 1 1 calc R U . . .
H30C H 0.432789 0.452466 0.974584 0.081 Uiso 1 1 calc R U . . .
C31 C 0.7680(3) 0.70045(19) 0.90282(13) 0.0315(7) Uani 1 1 d . . . . .
H31 H 0.792239 0.656377 0.910035 0.038 Uiso 1 1 calc R U . . .
C32 C 0.8527(3) 0.75124(19) 0.89970(12) 0.0310(7) Uani 1 1 d . . . . .
C33 C 0.9681(3) 0.7372(2) 0.90861(14) 0.0368(8) Uani 1 1 d . . . . .
H33 H 0.990855 0.692414 0.914494 0.044 Uiso 1 1 calc R U . . .
C34 C 1.0483(3) 0.7872(2) 0.90893(15) 0.0404(9) Uani 1 1 d . . . . .
H34 H 1.125931 0.777228 0.915190 0.048 Uiso 1 1 calc R U . . .
C35 C 1.0144(4) 0.8531(2) 0.89993(15) 0.0417(9) Uani 1 1 d . . . . .
H35 H 1.069415 0.887906 0.900026 0.050 Uiso 1 1 calc R U . . .
C36 C 0.9013(3) 0.8678(2) 0.89091(14) 0.0369(8) Uani 1 1 d . . . . .
H36 H 0.879902 0.912618 0.884619 0.044 Uiso 1 1 calc R U . . .
C37 C 0.8173(3) 0.81754(19) 0.89086(12) 0.0310(7) Uani 1 1 d . . . . .
C38 C 0.6972(3) 0.83025(18) 0.88223(13) 0.0301(7) Uani 1 1 d . . . . .
C39 C 0.6599(3) 0.89628(19) 0.87215(13) 0.0329(8) Uani 1 1 d . . . . .
H39 H 0.714179 0.931466 0.871601 0.040 Uiso 1 1 calc R U . . .
C40 C 0.5483(4) 0.91049(19) 0.86325(14) 0.0370(8) Uani 1 1 d . . . . .
H40 H 0.525088 0.955370 0.858177 0.044 Uiso 1 1 calc R U . . .
N2 N 0.0555(3) 0.58151(16) 0.75955(12) 0.0344(7) Uani 1 1 d D . . . .
H2A H 0.037(5) 0.565(3) 0.7864(13) 0.060(17) Uiso 1 1 d D . . . .
H2B H 0.076(4) 0.557(2) 0.7345(13) 0.045(14) Uiso 1 1 d D . . . .
C41 C 0.0061(3) 0.64299(18) 0.74939(13) 0.0291(7) Uani 1 1 d . . . . .
C42 C 0.0000(3) 0.66669(18) 0.70389(12) 0.0280(7) Uani 1 1 d . . . . .
C43 C -0.0381(3) 0.73363(18) 0.69506(13) 0.0287(7) Uani 1 1 d . . . . .
C44 C -0.0847(3) 0.77091(18) 0.73293(13) 0.0281(7) Uani 1 1 d . . . . .
C45 C -0.0798(3) 0.74370(19) 0.77813(13) 0.0312(7) Uani 1 1 d . . . . .
H45 H -0.109509 0.768755 0.803399 0.037 Uiso 1 1 calc R U . . .
C46 C -0.0335(3) 0.68240(19) 0.78644(13) 0.0314(7) Uani 1 1 d . . . . .
H46 H -0.027892 0.666255 0.817381 0.038 Uiso 1 1 calc R U . . .
C47 C -0.1385(3) 0.83587(19) 0.72528(13) 0.0308(7) Uani 1 1 d . . . . .
C48 C -0.1926(3) 0.8726(2) 0.76089(14) 0.0344(8) Uani 1 1 d . . . . .
H48 H -0.192903 0.855739 0.791717 0.041 Uiso 1 1 calc R U . . .
C49 C -0.2448(3) 0.9326(2) 0.75145(16) 0.0391(9) Uani 1 1 d . . . . .
H49 H -0.280605 0.956486 0.775957 0.047 Uiso 1 1 calc R U . . .
C50 C -0.2463(4) 0.9590(2) 0.70705(17) 0.0426(9) Uani 1 1 d . . . . .
H50 H -0.283665 1.000244 0.701125 0.051 Uiso 1 1 calc R U . . .
C51 C -0.1929(4) 0.9248(2) 0.67123(16) 0.0427(9) Uani 1 1 d . . . . .
H51 H -0.192083 0.943070 0.640778 0.051 Uiso 1 1 calc R U . . .
C52 C -0.1395(3) 0.86261(19) 0.68014(14) 0.0347(8) Uani 1 1 d . . . . .
C53 C -0.0826(4) 0.8270(2) 0.64373(14) 0.0369(8) Uani 1 1 d . . . . .
H53 H -0.080004 0.846775 0.613745 0.044 Uiso 1 1 calc R U . . .
C54 C -0.0321(3) 0.76658(19) 0.64981(13) 0.0320(7) Uani 1 1 d . . . . .
C55 C 0.0367(3) 0.74268(19) 0.60917(13) 0.0328(7) Uani 1 1 d . . . . .
C56 C -0.0130(4) 0.7126(2) 0.57026(14) 0.0393(9) Uani 1 1 d . . . . .
H56 H -0.091811 0.701851 0.570858 0.047 Uiso 1 1 calc R U . . .
C57 C 0.0501(5) 0.6980(2) 0.53101(16) 0.0473(10) Uani 1 1 d . . . . .
H57 H 0.013771 0.677779 0.505104 0.057 Uiso 1 1 calc R U . . .
C58 C 0.1663(5) 0.7127(2) 0.52885(17) 0.0504(11) Uani 1 1 d . . . . .
C59 C 0.2155(4) 0.7435(2) 0.56734(18) 0.0471(11) Uani 1 1 d . . . . .
H59 H 0.294261 0.754482 0.566631 0.056 Uiso 1 1 calc R U . . .
C60 C 0.1524(4) 0.7585(2) 0.60657(15) 0.0389(9) Uani 1 1 d . . . . .
H60 H 0.188309 0.779882 0.632118 0.047 Uiso 1 1 calc R U . . .
C61 C 0.2361(6) 0.6945(4) 0.4867(2) 0.079(2) Uani 1 1 d . . . . .
H61A H 0.198892 0.711886 0.458741 0.118 Uiso 1 1 calc R U . . .
H61B H 0.242497 0.645828 0.484504 0.118 Uiso 1 1 calc R U . . .
H61C H 0.312367 0.714097 0.489519 0.118 Uiso 1 1 calc R U . . .
C62 C 0.0296(3) 0.61942(17) 0.66516(12) 0.0278(7) Uani 1 1 d . . . . .
C63 C -0.0518(3) 0.57703(18) 0.64667(13) 0.0301(7) Uani 1 1 d . . . . .
C64 C -0.1627(3) 0.56144(19) 0.67106(13) 0.0325(7) Uani 1 1 d . . . . .
C65 C -0.2620(3) 0.5997(2) 0.66580(14) 0.0358(8) Uani 1 1 d . . . . .
C66 C -0.3605(3) 0.5813(2) 0.68953(16) 0.0418(9) Uani 1 1 d . . . . .
H66 H -0.427397 0.607522 0.685892 0.050 Uiso 1 1 calc R U . . .
C67 C -0.3639(4) 0.5252(2) 0.71859(15) 0.0415(9) Uani 1 1 d . . . . .
C68 C -0.2663(3) 0.4868(2) 0.72191(14) 0.0374(8) Uani 1 1 d . . . . .
H68 H -0.267632 0.447736 0.740675 0.045 Uiso 1 1 calc R U . . .
C69 C -0.1657(3) 0.50337(19) 0.69861(13) 0.0336(8) Uani 1 1 d . . . . .
C70 C -0.0662(3) 0.4563(2) 0.70380(15) 0.0368(8) Uani 1 1 d . . . . .
H70A H -0.051453 0.448418 0.736853 0.055 Uiso 1 1 calc R U . . .
H70B H 0.001480 0.476019 0.689367 0.055 Uiso 1 1 calc R U . . .
H70C H -0.084025 0.413758 0.688566 0.055 Uiso 1 1 calc R U . . .
C71 C -0.4709(4) 0.5077(3) 0.74514(18) 0.0516(11) Uani 1 1 d . . . . .
H71A H -0.486228 0.459808 0.742079 0.077 Uiso 1 1 calc R U . . .
H71B H -0.535311 0.533123 0.732559 0.077 Uiso 1 1 calc R U . . .
H71C H -0.460673 0.518925 0.778010 0.077 Uiso 1 1 calc R U . . .
C72 C -0.2669(4) 0.6592(2) 0.63338(17) 0.0439(10) Uani 1 1 d . . . . .
H72A H -0.212303 0.693130 0.643702 0.066 Uiso 1 1 calc R U . . .
H72B H -0.343940 0.678087 0.633658 0.066 Uiso 1 1 calc R U . . .
H72C H -0.247637 0.644883 0.601796 0.066 Uiso 1 1 calc R U . . .
C73 C -0.0255(4) 0.5397(2) 0.60599(14) 0.0358(8) Uani 1 1 d . . . . .
H73 H -0.083083 0.513648 0.591497 0.043 Uiso 1 1 calc R U . . .
C74 C 0.0822(4) 0.5410(2) 0.58752(14) 0.0373(8) Uani 1 1 d . . . . .
H74 H 0.096852 0.518158 0.559230 0.045 Uiso 1 1 calc R U . . .
C75 C 0.1704(3) 0.57517(19) 0.60950(13) 0.0339(8) Uani 1 1 d . . . . .
C76 C 0.1448(3) 0.61539(18) 0.64917(13) 0.0301(7) Uani 1 1 d . . . . .
C77 C 0.2343(3) 0.6489(2) 0.67220(14) 0.0347(8) Uani 1 1 d . . . . .
H77 H 0.217639 0.675709 0.698563 0.042 Uiso 1 1 calc R U . . .
C78 C 0.3449(3) 0.6434(2) 0.65716(16) 0.0408(9) Uani 1 1 d . . . . .
H78 H 0.404091 0.665569 0.673553 0.049 Uiso 1 1 calc R U . . .
C79 C 0.3713(4) 0.6049(2) 0.61745(17) 0.0448(10) Uani 1 1 d . . . . .
H79 H 0.447727 0.601833 0.606803 0.054 Uiso 1 1 calc R U . . .
C80 C 0.2862(4) 0.5721(2) 0.59444(16) 0.0415(9) Uani 1 1 d . . . . .
H80 H 0.304634 0.546466 0.567692 0.050 Uiso 1 1 calc R U . . .


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
C1S H1S 1.0000 . ?
C1S Cl1S 1.7831 . ?
C1S Cl2S 1.7834 . ?
C1S Cl3S 1.7834 . ?
C2S H2S 1.0000 . ?
C2S Cl4S 1.7833 . ?
C2S Cl5S 1.7834 . ?
C2S Cl6S 1.7834 . ?
C1C H1C 1.0000 . ?
C1C Cl7S 1.7830 . ?
C1C Cl8S 1.7833 . ?
C1C Cl9S 1.7833 . ?
C1D H1D 1.0000 . ?
C1D Cl10 1.7834 . ?
C1D Cl11 1.7834 . ?
C1D Cl12 1.7832 . ?
C3S H3S 1.0000 . ?
C3S Cl13 1.7833 . ?
C3S Cl14 1.7833 . ?
C3S Cl15 1.7832 . ?
C4S H4S 1.0000 . ?
C4S Cl16 1.7834 . ?
C4S Cl17 1.7834 . ?
C4S Cl18 1.7833 . ?
C5S H5S 1.0000 . ?
C5S Cl19 1.7834 . ?
C5S Cl20 1.7834 . ?
C5S Cl21 1.7833 . ?
N1 H1A 0.88(3) . ?
N1 H1B 0.89(3) . ?
N1 C1 1.407(5) . ?
C1 C2 1.392(5) . ?
C1 C40 1.401(6) . ?
C2 C3 1.504(5) . ?
C2 C22 1.434(5) . ?
C3 C4 1.430(5) . ?
C3 C12 1.390(5) . ?
C4 C5 1.425(5) . ?
C4 C9 1.415(5) . ?
C5 C6 1.415(6) . ?
C5 C10 1.408(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.400(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.366(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.424(5) . ?
C12 C13 1.508(5) . ?
C13 C14 1.410(5) . ?
C13 C18 1.414(5) . ?
C14 C15 1.388(6) . ?
C14 C21 1.508(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(6) . ?
C16 C17 1.390(6) . ?
C16 C20 1.507(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(5) . ?
C18 C19 1.512(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.467(5) . ?
C22 C38 1.422(5) . ?
C23 C24 1.500(5) . ?
C23 C31 1.364(5) . ?
C24 C25 1.397(5) . ?
C24 C29 1.388(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.399(6) . ?
C27 C28 1.381(6) . ?
C27 C30 1.514(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(6) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.425(5) . ?
C32 C33 1.406(5) . ?
C32 C37 1.414(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.402(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.408(5) . ?
C37 C38 1.454(5) . ?
C38 C39 1.422(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.365(6) . ?
C40 H40 0.9500 . ?
N2 H2A 0.87(3) . ?
N2 H2B 0.90(3) . ?
N2 C41 1.391(5) . ?
C41 C42 1.396(5) . ?
C41 C46 1.406(5) . ?
C42 C43 1.435(5) . ?
C42 C62 1.503(5) . ?
C43 C44 1.430(5) . ?
C43 C54 1.462(5) . ?
C44 C45 1.412(5) . ?
C44 C47 1.462(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.363(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.413(5) . ?
C47 C52 1.406(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.375(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.417(5) . ?
C52 C53 1.433(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.359(5) . ?
C54 C55 1.501(5) . ?
C55 C56 1.400(6) . ?
C55 C60 1.396(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.382(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.397(7) . ?
C58 C59 1.394(7) . ?
C58 C61 1.509(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.384(6) . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.384(5) . ?
C62 C76 1.431(5) . ?
C63 C64 1.512(5) . ?
C63 C73 1.423(5) . ?
C64 C65 1.403(6) . ?
C64 C69 1.408(6) . ?
C65 C66 1.393(6) . ?
C65 C72 1.515(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.401(7) . ?
C67 C68 1.384(6) . ?
C67 C71 1.512(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.398(6) . ?
C69 C70 1.508(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73 0.9500 . ?
C73 C74 1.371(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.393(6) . ?
C75 C76 1.430(5) . ?
C75 C80 1.428(6) . ?
C76 C77 1.411(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.374(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.413(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.366(7) . ?
C80 H80 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
Cl1S C1S H1S 107.5 . . ?
Cl1S C1S Cl2S 111.4 . . ?
Cl1S C1S Cl3S 111.4 . . ?
Cl2S C1S H1S 107.5 . . ?
Cl3S C1S H1S 107.5 . . ?
Cl3S C1S Cl2S 111.4 . . ?
Cl4S C2S H2S 107.5 . . ?
Cl4S C2S Cl5S 111.4 . . ?
Cl4S C2S Cl6S 111.4 . . ?
Cl5S C2S H2S 107.5 . . ?
Cl6S C2S H2S 107.5 . . ?
Cl6S C2S Cl5S 111.4 . . ?
Cl7S C1C H1C 107.5 . . ?
Cl7S C1C Cl8S 111.4 . . ?
Cl7S C1C Cl9S 111.4 . . ?
Cl8S C1C H1C 107.5 . . ?
Cl9S C1C H1C 107.5 . . ?
Cl9S C1C Cl8S 111.4 . . ?
Cl10 C1D H1D 107.5 . . ?
Cl11 C1D H1D 107.5 . . ?
Cl11 C1D Cl10 111.4 . . ?
Cl12 C1D H1D 107.5 . . ?
Cl12 C1D Cl10 111.4 . . ?
Cl12 C1D Cl11 111.4 . . ?
Cl13 C3S H3S 107.5 . . ?
Cl14 C3S H3S 107.5 . . ?
Cl14 C3S Cl13 111.4 . . ?
Cl15 C3S H3S 107.5 . . ?
Cl15 C3S Cl13 111.4 . . ?
Cl15 C3S Cl14 111.4 . . ?
Cl16 C4S H4S 107.5 . . ?
Cl17 C4S H4S 107.5 . . ?
Cl17 C4S Cl16 111.4 . . ?
Cl18 C4S H4S 107.5 . . ?
Cl18 C4S Cl16 111.4 . . ?
Cl18 C4S Cl17 111.4 . . ?
Cl19 C5S H5S 107.5 . . ?
Cl19 C5S Cl20 111.4 . . ?
Cl20 C5S H5S 107.5 . . ?
Cl21 C5S H5S 107.5 . . ?
Cl21 C5S Cl19 111.4 . . ?
Cl21 C5S Cl20 111.4 . . ?
H1A N1 H1B 107(6) . . ?
C1 N1 H1A 115(5) . . ?
C1 N1 H1B 120(4) . . ?
C2 C1 N1 121.1(4) . . ?
C2 C1 C40 120.7(4) . . ?
C40 C1 N1 118.1(4) . . ?
C1 C2 C3 117.5(3) . . ?
C1 C2 C22 119.9(3) . . ?
C22 C2 C3 122.6(3) . . ?
C4 C3 C2 118.5(3) . . ?
C12 C3 C2 121.9(3) . . ?
C12 C3 C4 119.5(3) . . ?
C5 C4 C3 119.9(3) . . ?
C9 C4 C3 121.7(4) . . ?
C9 C4 C5 118.4(4) . . ?
C6 C5 C4 118.5(4) . . ?
C10 C5 C4 118.5(3) . . ?
C10 C5 C6 123.0(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.9(4) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 119.3 . . ?
C8 C9 C4 121.3(4) . . ?
C8 C9 H9 119.3 . . ?
C5 C10 H10 119.6 . . ?
C11 C10 C5 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.5(4) . . ?
C12 C11 H11 119.2 . . ?
C3 C12 C11 118.9(3) . . ?
C3 C12 C13 123.3(3) . . ?
C11 C12 C13 117.3(3) . . ?
C14 C13 C12 124.1(3) . . ?
C14 C13 C18 118.9(3) . . ?
C18 C13 C12 117.0(3) . . ?
C13 C14 C21 122.0(3) . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 C21 118.6(4) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 C14 122.7(4) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C17 117.5(4) . . ?
C15 C16 C20 121.1(4) . . ?
C17 C16 C20 121.4(4) . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.2(4) . . ?
C18 C17 H17 118.9 . . ?
C13 C18 C19 123.1(3) . . ?
C17 C18 C13 119.3(4) . . ?
C17 C18 C19 117.6(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C22 C23 123.8(3) . . ?
C38 C22 C2 118.6(3) . . ?
C38 C22 C23 117.6(3) . . ?
C22 C23 C24 126.6(3) . . ?
C31 C23 C22 119.0(3) . . ?
C31 C23 C24 114.2(3) . . ?
C25 C24 C23 118.4(3) . . ?
C29 C24 C23 122.8(3) . . ?
C29 C24 C25 118.4(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 120.9(4) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C30 120.8(4) . . ?
C28 C27 C26 118.2(4) . . ?
C28 C27 C30 121.1(4) . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(4) . . ?
C29 C28 H28 119.4 . . ?
C24 C29 C28 120.7(4) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 H31 117.9 . . ?
C23 C31 C32 124.2(4) . . ?
C32 C31 H31 117.9 . . ?
C33 C32 C31 121.1(4) . . ?
C33 C32 C37 120.3(4) . . ?
C37 C32 C31 118.4(3) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.3(4) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.3(4) . . ?
C37 C36 H36 119.3 . . ?
C32 C37 C38 118.7(3) . . ?
C36 C37 C32 117.7(4) . . ?
C36 C37 C38 123.6(4) . . ?
C22 C38 C37 121.6(3) . . ?
C22 C38 C39 118.6(3) . . ?
C39 C38 C37 119.7(3) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.8(4) . . ?
C40 C39 H39 119.1 . . ?
C1 C40 H40 120.1 . . ?
C39 C40 C1 119.9(4) . . ?
C39 C40 H40 120.1 . . ?
H2A N2 H2B 125(5) . . ?
C41 N2 H2A 115(4) . . ?
C41 N2 H2B 115(3) . . ?
N2 C41 C42 121.3(3) . . ?
N2 C41 C46 118.3(3) . . ?
C42 C41 C46 120.3(3) . . ?
C41 C42 C43 120.0(3) . . ?
C41 C42 C62 118.1(3) . . ?
C43 C42 C62 121.9(3) . . ?
C42 C43 C54 124.3(3) . . ?
C44 C43 C42 118.1(3) . . ?
C44 C43 C54 117.5(3) . . ?
C43 C44 C47 121.0(3) . . ?
C45 C44 C43 119.1(3) . . ?
C45 C44 C47 120.0(3) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.7(3) . . ?
C46 C45 H45 119.2 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C44 123.2(4) . . ?
C52 C47 C44 118.8(3) . . ?
C52 C47 C48 118.0(3) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.8(4) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 119.3 . . ?
C48 C49 C50 121.4(4) . . ?
C50 C49 H49 119.3 . . ?
C49 C50 H50 120.2 . . ?
C49 C50 C51 119.5(4) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.9(4) . . ?
C52 C51 H51 120.1 . . ?
C47 C52 C51 120.4(4) . . ?
C47 C52 C53 118.9(3) . . ?
C51 C52 C53 120.7(4) . . ?
C52 C53 H53 118.3 . . ?
C54 C53 C52 123.5(4) . . ?
C54 C53 H53 118.3 . . ?
C43 C54 C55 125.2(3) . . ?
C53 C54 C43 119.7(3) . . ?
C53 C54 C55 114.7(3) . . ?
C56 C55 C54 122.5(4) . . ?
C60 C55 C54 119.6(4) . . ?
C60 C55 C56 117.4(4) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 C55 121.5(4) . . ?
C57 C56 H56 119.3 . . ?
C56 C57 H57 119.5 . . ?
C56 C57 C58 121.0(4) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 C61 121.1(5) . . ?
C59 C58 C57 117.5(4) . . ?
C59 C58 C61 121.4(5) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 C58 121.5(4) . . ?
C60 C59 H59 119.2 . . ?
C55 C60 H60 119.5 . . ?
C59 C60 C55 121.0(4) . . ?
C59 C60 H60 119.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C42 120.8(3) . . ?
C63 C62 C76 119.6(3) . . ?
C76 C62 C42 119.5(3) . . ?
C62 C63 C64 122.8(3) . . ?
C62 C63 C73 119.3(3) . . ?
C73 C63 C64 117.4(3) . . ?
C65 C64 C63 123.5(4) . . ?
C65 C64 C69 119.4(4) . . ?
C69 C64 C63 117.0(3) . . ?
C64 C65 C72 121.8(4) . . ?
C66 C65 C64 119.5(4) . . ?
C66 C65 C72 118.6(4) . . ?
C65 C66 H66 119.0 . . ?
C65 C66 C67 121.9(4) . . ?
C67 C66 H66 119.0 . . ?
C66 C67 C71 120.8(4) . . ?
C68 C67 C66 117.6(4) . . ?
C68 C67 C71 121.6(4) . . ?
C67 C68 H68 118.9 . . ?
C67 C68 C69 122.3(4) . . ?
C69 C68 H68 118.9 . . ?
C64 C69 C70 123.6(4) . . ?
C68 C69 C64 119.2(4) . . ?
C68 C69 C70 117.2(4) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C65 C72 H72A 109.5 . . ?
C65 C72 H72B 109.5 . . ?
C65 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C63 C73 H73 119.7 . . ?
C74 C73 C63 120.6(4) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 H74 119.4 . . ?
C73 C74 C75 121.2(4) . . ?
C75 C74 H74 119.4 . . ?
C74 C75 C76 118.9(4) . . ?
C74 C75 C80 123.2(4) . . ?
C80 C75 C76 117.8(4) . . ?
C75 C76 C62 119.2(3) . . ?
C77 C76 C62 121.7(3) . . ?
C77 C76 C75 119.2(3) . . ?
C76 C77 H77 119.4 . . ?
C78 C77 C76 121.1(4) . . ?
C78 C77 H77 119.4 . . ?
C77 C78 H78 119.8 . . ?
C77 C78 C79 120.4(4) . . ?
C79 C78 H78 119.8 . . ?
C78 C79 H79 120.2 . . ?
C80 C79 C78 119.6(4) . . ?
C80 C79 H79 120.2 . . ?
C75 C80 H80 119.1 . . ?
C79 C80 C75 121.8(4) . . ?
C79 C80 H80 119.1 . . ?

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 C1 C2 C3 10.5(5) . . . . ?
N1 C1 C2 C22 -169.8(4) . . . . ?
N1 C1 C40 C39 175.4(4) . . . . ?
C1 C2 C3 C4 -94.2(4) . . . . ?
C1 C2 C3 C12 81.4(5) . . . . ?
C1 C2 C22 C23 172.4(3) . . . . ?
C1 C2 C22 C38 -7.8(5) . . . . ?
C2 C1 C40 C39 -0.1(6) . . . . ?
C2 C3 C4 C5 -173.6(3) . . . . ?
C2 C3 C4 C9 8.5(5) . . . . ?
C2 C3 C12 C11 173.9(3) . . . . ?
C2 C3 C12 C13 -14.6(6) . . . . ?
C2 C22 C23 C24 -13.8(6) . . . . ?
C2 C22 C23 C31 172.2(3) . . . . ?
C2 C22 C38 C37 -173.7(3) . . . . ?
C2 C22 C38 C39 4.5(5) . . . . ?
C3 C2 C22 C23 -7.9(5) . . . . ?
C3 C2 C22 C38 171.9(3) . . . . ?
C3 C4 C5 C6 178.5(4) . . . . ?
C3 C4 C5 C10 -3.6(6) . . . . ?
C3 C4 C9 C8 178.9(4) . . . . ?
C3 C12 C13 C14 78.4(5) . . . . ?
C3 C12 C13 C18 -103.1(4) . . . . ?
C4 C3 C12 C11 -10.5(5) . . . . ?
C4 C3 C12 C13 161.0(3) . . . . ?
C4 C5 C6 C7 3.5(6) . . . . ?
C4 C5 C10 C11 -3.4(6) . . . . ?
C5 C4 C9 C8 0.9(6) . . . . ?
C5 C6 C7 C8 -0.8(7) . . . . ?
C5 C10 C11 C12 3.5(6) . . . . ?
C6 C5 C10 C11 174.4(4) . . . . ?
C6 C7 C8 C9 -1.9(7) . . . . ?
C7 C8 C9 C4 1.8(7) . . . . ?
C9 C4 C5 C6 -3.5(6) . . . . ?
C9 C4 C5 C10 174.4(4) . . . . ?
C10 C5 C6 C7 -174.3(4) . . . . ?
C10 C11 C12 C3 3.6(6) . . . . ?
C10 C11 C12 C13 -168.5(4) . . . . ?
C11 C12 C13 C14 -110.0(4) . . . . ?
C11 C12 C13 C18 68.6(4) . . . . ?
C12 C3 C4 C5 10.6(5) . . . . ?
C12 C3 C4 C9 -167.3(4) . . . . ?
C12 C13 C14 C15 -179.8(4) . . . . ?
C12 C13 C14 C21 2.9(6) . . . . ?
C12 C13 C18 C17 179.4(3) . . . . ?
C12 C13 C18 C19 -2.5(5) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C14 C13 C18 C17 -2.0(5) . . . . ?
C14 C13 C18 C19 176.1(3) . . . . ?
C14 C15 C16 C17 -0.7(6) . . . . ?
C14 C15 C16 C20 -178.5(4) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
C16 C17 C18 C13 1.0(6) . . . . ?
C16 C17 C18 C19 -177.2(4) . . . . ?
C18 C13 C14 C15 1.7(5) . . . . ?
C18 C13 C14 C21 -175.6(4) . . . . ?
C20 C16 C17 C18 178.2(4) . . . . ?
C21 C14 C15 C16 177.0(4) . . . . ?
C22 C2 C3 C4 86.0(5) . . . . ?
C22 C2 C3 C12 -98.3(4) . . . . ?
C22 C23 C24 C25 -88.0(5) . . . . ?
C22 C23 C24 C29 99.7(5) . . . . ?
C22 C23 C31 C32 3.5(6) . . . . ?
C22 C38 C39 C40 0.9(6) . . . . ?
C23 C22 C38 C37 6.1(5) . . . . ?
C23 C22 C38 C39 -175.6(3) . . . . ?
C23 C24 C25 C26 -174.5(4) . . . . ?
C23 C24 C29 C28 174.0(4) . . . . ?
C23 C31 C32 C33 177.8(4) . . . . ?
C23 C31 C32 C37 2.5(6) . . . . ?
C24 C23 C31 C32 -171.3(3) . . . . ?
C24 C25 C26 C27 0.4(6) . . . . ?
C25 C24 C29 C28 1.7(6) . . . . ?
C25 C26 C27 C28 1.2(7) . . . . ?
C25 C26 C27 C30 -178.1(4) . . . . ?
C26 C27 C28 C29 -1.4(7) . . . . ?
C27 C28 C29 C24 0.0(7) . . . . ?
C29 C24 C25 C26 -1.9(6) . . . . ?
C30 C27 C28 C29 177.9(4) . . . . ?
C31 C23 C24 C25 86.3(4) . . . . ?
C31 C23 C24 C29 -86.0(5) . . . . ?
C31 C32 C33 C34 -175.1(4) . . . . ?
C31 C32 C37 C36 175.9(3) . . . . ?
C31 C32 C37 C38 -4.1(5) . . . . ?
C32 C33 C34 C35 -0.4(6) . . . . ?
C32 C37 C38 C22 -0.2(5) . . . . ?
C32 C37 C38 C39 -178.5(3) . . . . ?
C33 C32 C37 C36 0.6(5) . . . . ?
C33 C32 C37 C38 -179.4(3) . . . . ?
C33 C34 C35 C36 0.1(6) . . . . ?
C34 C35 C36 C37 0.5(6) . . . . ?
C35 C36 C37 C32 -0.9(6) . . . . ?
C35 C36 C37 C38 179.2(4) . . . . ?
C36 C37 C38 C22 179.7(4) . . . . ?
C36 C37 C38 C39 1.4(6) . . . . ?
C37 C32 C33 C34 0.0(6) . . . . ?
C37 C38 C39 C40 179.2(4) . . . . ?
C38 C22 C23 C24 166.4(3) . . . . ?
C38 C22 C23 C31 -7.6(5) . . . . ?
C38 C39 C40 C1 -3.2(6) . . . . ?
C40 C1 C2 C3 -174.1(4) . . . . ?
C40 C1 C2 C22 5.6(6) . . . . ?
N2 C41 C42 C43 -172.1(3) . . . . ?
N2 C41 C42 C62 10.4(5) . . . . ?
N2 C41 C46 C45 178.3(4) . . . . ?
C41 C42 C43 C44 -9.0(5) . . . . ?
C41 C42 C43 C54 170.7(3) . . . . ?
C41 C42 C62 C63 86.0(4) . . . . ?
C41 C42 C62 C76 -90.2(4) . . . . ?
C42 C41 C46 C45 1.1(6) . . . . ?
C42 C43 C44 C45 7.0(5) . . . . ?
C42 C43 C44 C47 -172.0(3) . . . . ?
C42 C43 C54 C53 172.3(4) . . . . ?
C42 C43 C54 C55 -14.5(6) . . . . ?
C42 C62 C63 C64 -16.8(5) . . . . ?
C42 C62 C63 C73 171.4(3) . . . . ?
C42 C62 C76 C75 -174.1(3) . . . . ?
C42 C62 C76 C77 7.4(5) . . . . ?
C43 C42 C62 C63 -91.5(4) . . . . ?
C43 C42 C62 C76 92.3(4) . . . . ?
C43 C44 C45 C46 -1.1(6) . . . . ?
C43 C44 C47 C48 175.6(3) . . . . ?
C43 C44 C47 C52 -2.7(5) . . . . ?
C43 C54 C55 C56 105.9(5) . . . . ?
C43 C54 C55 C60 -82.9(5) . . . . ?
C44 C43 C54 C53 -8.0(5) . . . . ?
C44 C43 C54 C55 165.2(4) . . . . ?
C44 C45 C46 C41 -3.1(6) . . . . ?
C44 C47 C48 C49 -178.1(4) . . . . ?
C44 C47 C52 C51 178.7(4) . . . . ?
C44 C47 C52 C53 -3.3(6) . . . . ?
C45 C44 C47 C48 -3.4(6) . . . . ?
C45 C44 C47 C52 178.3(4) . . . . ?
C46 C41 C42 C43 5.1(5) . . . . ?
C46 C41 C42 C62 -172.4(3) . . . . ?
C47 C44 C45 C46 178.0(4) . . . . ?
C47 C48 C49 C50 0.0(6) . . . . ?
C47 C52 C53 C54 3.6(6) . . . . ?
C48 C47 C52 C51 0.4(6) . . . . ?
C48 C47 C52 C53 178.4(4) . . . . ?
C48 C49 C50 C51 -0.8(7) . . . . ?
C49 C50 C51 C52 1.4(7) . . . . ?
C50 C51 C52 C47 -1.2(7) . . . . ?
C50 C51 C52 C53 -179.1(4) . . . . ?
C51 C52 C53 C54 -178.5(4) . . . . ?
C52 C47 C48 C49 0.2(6) . . . . ?
C52 C53 C54 C43 2.2(6) . . . . ?
C52 C53 C54 C55 -171.7(4) . . . . ?
C53 C54 C55 C56 -80.6(5) . . . . ?
C53 C54 C55 C60 90.6(5) . . . . ?
C54 C43 C44 C45 -172.7(3) . . . . ?
C54 C43 C44 C47 8.2(5) . . . . ?
C54 C55 C56 C57 172.3(4) . . . . ?
C54 C55 C60 C59 -173.0(4) . . . . ?
C55 C56 C57 C58 0.3(7) . . . . ?
C56 C55 C60 C59 -1.4(6) . . . . ?
C56 C57 C58 C59 -1.1(8) . . . . ?
C56 C57 C58 C61 177.7(5) . . . . ?
C57 C58 C59 C60 0.7(7) . . . . ?
C58 C59 C60 C55 0.6(7) . . . . ?
C60 C55 C56 C57 1.0(6) . . . . ?
C61 C58 C59 C60 -178.1(5) . . . . ?
C62 C42 C43 C44 168.4(3) . . . . ?
C62 C42 C43 C54 -11.9(5) . . . . ?
C62 C63 C64 C65 88.4(5) . . . . ?
C62 C63 C64 C69 -94.6(4) . . . . ?
C62 C63 C73 C74 5.7(6) . . . . ?
C62 C76 C77 C78 178.5(4) . . . . ?
C63 C62 C76 C75 9.7(5) . . . . ?
C63 C62 C76 C77 -168.9(4) . . . . ?
C63 C64 C65 C66 179.7(4) . . . . ?
C63 C64 C65 C72 2.2(6) . . . . ?
C63 C64 C69 C68 180.0(3) . . . . ?
C63 C64 C69 C70 -1.5(5) . . . . ?
C63 C73 C74 C75 4.2(6) . . . . ?
C64 C63 C73 C74 -166.6(4) . . . . ?
C64 C65 C66 C67 -0.2(6) . . . . ?
C65 C64 C69 C68 -3.0(5) . . . . ?
C65 C64 C69 C70 175.6(4) . . . . ?
C65 C66 C67 C68 -2.2(6) . . . . ?
C65 C66 C67 C71 178.0(4) . . . . ?
C66 C67 C68 C69 2.0(6) . . . . ?
C67 C68 C69 C64 0.5(6) . . . . ?
C67 C68 C69 C70 -178.1(4) . . . . ?
C69 C64 C65 C66 2.8(6) . . . . ?
C69 C64 C65 C72 -174.6(4) . . . . ?
C71 C67 C68 C69 -178.1(4) . . . . ?
C72 C65 C66 C67 177.3(4) . . . . ?
C73 C63 C64 C65 -99.6(5) . . . . ?
C73 C63 C64 C69 77.3(4) . . . . ?
C73 C74 C75 C76 -6.9(6) . . . . ?
C73 C74 C75 C80 173.0(4) . . . . ?
C74 C75 C76 C62 0.0(6) . . . . ?
C74 C75 C76 C77 178.6(4) . . . . ?
C74 C75 C80 C79 -178.4(4) . . . . ?
C75 C76 C77 C78 -0.1(6) . . . . ?
C76 C62 C63 C64 159.4(3) . . . . ?
C76 C62 C63 C73 -12.4(5) . . . . ?
C76 C75 C80 C79 1.5(6) . . . . ?
C76 C77 C78 C79 1.3(7) . . . . ?
C77 C78 C79 C80 -1.2(7) . . . . ?
C78 C79 C80 C75 -0.3(7) . . . . ?
C80 C75 C76 C62 -179.9(4) . . . . ?
C80 C75 C76 C77 -1.3(6) . . . . ?

_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_2242_cg_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2506357'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
loop_
_audit_author_email
catherine.olguinellmeier@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V134 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-02-14
_diffrn_source_power             0.07
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6023(14)
 0.3977(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3. Rigid body (RIGU) restrains
 Br1B, N1B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B, C11B, C12B,
 C13B, C14B, C15B, C16B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Br1A, N1A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A,
 C13A, C14A, C15A, C16A, B1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Others
 Sof(Br1B)=Sof(N1B)=Sof(H1B)=Sof(C1B)=Sof(C2B)=Sof(C3B)=Sof(C4B)=Sof(C5B)=
 Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(C8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=
 Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13B)=
 Sof(C14B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16B)=Sof(B1B)=1-FVAR(1)
 Sof(Br1A)=Sof(N1A)=Sof(H1A)=Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=
 Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(C8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=
 Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(B1A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N1B(H1B), C5A(H5A), C5B(H5B), C6A(H6A), C6B(H6B), C9A(H9A),
 C9B(H9B), C10A(H10A), C10B(H10B), C11A(H11A), C11B(H11B), C12A(H12A),
 C12B(H12B), C13A(H13A), C13B(H13B), C15A(H15A), C15B(H15B), C16A(H16A),
 C16B(H16B), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C22 H15 B Br N'
_chemical_formula_moiety         'C22 H15 B Br N'
_chemical_formula_weight         384.07
_chemical_melting_point          ?
_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'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2579(11)
_cell_length_b                   7.1245(6)
_cell_length_c                   21.2105(18)
_cell_angle_alpha                90
_cell_angle_beta                 100.818(4)
_cell_angle_gamma                90
_cell_volume                     1671.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    2656
_cell_measurement_theta_min      2.239
_cell_measurement_theta_max      28.252
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.777
_exptl_crystal_size_mid          0.364
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.143251
_exptl_absorpt_correction_T_max  0.209190
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1364 before and 0.0456 after correction.
 
For component 2:
 wR2(int) was 0.1476 before and 0.0492 after correction.
 The Ratio of minimum to maximum transmission is 0.70.

Final HKLF 4 output contains 54491 reflections, Rint = 0.0463
 (26681 with I > 3sig(I), Rint = 0.0363)
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.251
_shelx_estimated_absorpt_T_max   0.858
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            4149
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_theta_min         1.955
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4149
_reflns_number_gt                3449
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
'Bruker BIS 8.5.1.2 Release/2023-09-07 and APEX5 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+0.9724P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4149
_refine_ls_number_parameters     399
_refine_ls_number_restraints     300
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_twin_special_details            
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  0.00087
_twin_individual_twin_matrix_12  0.51527
_twin_individual_twin_matrix_13  0.48457
_twin_individual_twin_matrix_21  -1.0
_twin_individual_twin_matrix_22  0.00019
_twin_individual_twin_matrix_23  9e-05
_twin_individual_twin_matrix_31  -0.00074
_twin_individual_twin_matrix_32  -0.48457
_twin_individual_twin_matrix_33  1.48503

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'
Br Br -0.2901 2.4595 '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'

_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_
_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
Br1A Br 0.44459(5) 0.17967(7) 0.21455(3) 0.03303(18) Uani 0.5351(10) 1 d . . P
A 1
Br1B Br 0.96449(6) 0.34339(8) 0.39820(3) 0.0370(2) Uani 0.4649(10) 1 d . . P A
2
N1A N 0.3602(5) 0.3115(6) 0.4831(2) 0.0213(8) Uani 0.5351(10) 1 d . . P A 1
H1A H 0.290261 0.358451 0.488083 0.026 Uiso 0.5351(10) 1 calc R U P A 1
N1B N 0.6004(5) 0.1838(7) 0.5664(3) 0.0240(10) Uani 0.4649(10) 1 d . . P A 2
H1B H 0.626004 0.134098 0.604537 0.029 Uiso 0.4649(10) 1 calc R U P A 2
C1A C 0.3841(4) 0.3006(6) 0.4220(2) 0.0212(9) Uani 0.5351(10) 1 d . . P A 1
C1B C 0.6819(5) 0.1988(7) 0.5251(2) 0.0238(10) Uani 0.4649(10) 1 d . . P A 2
C2A C 0.5015(8) 0.2590(15) 0.4127(3) 0.0159(16) Uani 0.5351(10) 1 d . . P A 1
C2B C 0.6415(8) 0.2499(14) 0.4612(5) 0.0159(16) Uani 0.4649(10) 1 d . . P A 2
C3A C 0.6007(7) 0.2397(12) 0.4669(4) 0.0154(12) Uani 0.5351(10) 1 d . . P A 1
C3B C 0.5100(11) 0.2592(18) 0.4357(4) 0.0205(19) Uani 0.4649(10) 1 d . . P A 2
C4A C 0.5722(4) 0.2081(6) 0.5290(3) 0.0180(8) Uani 0.5351(10) 1 d . . P A 1
C4B C 0.4310(6) 0.2854(7) 0.4795(2) 0.0180(10) Uani 0.4649(10) 1 d . . P A 2
C5A C 0.6654(5) 0.1490(7) 0.5797(2) 0.0238(10) Uani 0.5351(10) 1 d . . P A 1
H5A H 0.645945 0.122828 0.620463 0.029 Uiso 0.5351(10) 1 calc R U P A 1
C5B C 0.3083(6) 0.3367(7) 0.4561(3) 0.0229(11) Uani 0.4649(10) 1 d . . P A 2
H5B H 0.256432 0.361899 0.485604 0.027 Uiso 0.4649(10) 1 calc R U P A 2
C6A C 0.7827(5) 0.1285(8) 0.5717(3) 0.0245(11) Uani 0.5351(10) 1 d . . P A 1
H6A H 0.841467 0.075105 0.604891 0.029 Uiso 0.5351(10) 1 calc R U P A 1
C6B C 0.2644(7) 0.3501(9) 0.3917(3) 0.0231(13) Uani 0.4649(10) 1 d . . P A 2
H6B H 0.184584 0.395809 0.377492 0.028 Uiso 0.4649(10) 1 calc R U P A 2
C7A C 0.8153(6) 0.1873(7) 0.5138(3) 0.0223(9) Uani 0.5351(10) 1 d . . P A 1
C7B C 0.3343(6) 0.2978(8) 0.3454(4) 0.0223(11) Uani 0.4649(10) 1 d . . P A 2
C8A C 0.7260(5) 0.2507(6) 0.4610(3) 0.0200(9) Uani 0.5351(10) 1 d . . P A 1
C8B C 0.4592(6) 0.2490(7) 0.3676(4) 0.0204(11) Uani 0.4649(10) 1 d . . P A 2
C9A C 0.7673(5) 0.3337(8) 0.4078(3) 0.0235(11) Uani 0.5351(10) 1 d . . P A 1
H9A H 0.710405 0.387922 0.374001 0.028 Uiso 0.5351(10) 1 calc R U P A 1
C9B C 0.5215(6) 0.1763(8) 0.3218(3) 0.0212(11) Uani 0.4649(10) 1 d . . P A 2
H9B H 0.602175 0.133317 0.335150 0.025 Uiso 0.4649(10) 1 calc R U P A 2
C10A C 0.8863(5) 0.3365(7) 0.4048(2) 0.0314(10) Uani 0.5351(10) 1 d . . P A 1
H10A H 0.910730 0.392379 0.368606 0.038 Uiso 0.5351(10) 1 calc R U P A 1
C10B C 0.4686(5) 0.1654(7) 0.2578(3) 0.0257(11) Uani 0.4649(10) 1 d . . P A 2
H10B H 0.513620 0.116629 0.227848 0.031 Uiso 0.4649(10) 1 calc R U P A 2
C11A C 0.9756(5) 0.2586(8) 0.4539(3) 0.0396(13) Uani 0.5351(10) 1 d . . P A 1
H11A H 1.058047 0.253006 0.449632 0.048 Uiso 0.5351(10) 1 calc R U P A 1
C11B C 0.3470(6) 0.2265(8) 0.2359(3) 0.0300(12) Uani 0.4649(10) 1 d . . P A 2
H11B H 0.312322 0.222957 0.191454 0.036 Uiso 0.4649(10) 1 calc R U P A 2
C12A C 0.9384(6) 0.1908(12) 0.5084(3) 0.0352(15) Uani 0.5351(10) 1 d . . P A 1
H12A H 0.997362 0.145448 0.543098 0.042 Uiso 0.5351(10) 1 calc R U P A 1
C12B C 0.2817(7) 0.2895(14) 0.2791(4) 0.0288(15) Uani 0.4649(10) 1 d . . P A 2
H12B H 0.200315 0.328331 0.264964 0.035 Uiso 0.4649(10) 1 calc R U P A 2
C13A C 0.5133(5) 0.2172(7) 0.3494(3) 0.0196(10) Uani 0.5351(10) 1 d . . P A 1
H13A H 0.589541 0.175704 0.341753 0.024 Uiso 0.5351(10) 1 calc R U P A 1
C13B C 0.7299(6) 0.2962(9) 0.4241(3) 0.0196(12) Uani 0.4649(10) 1 d . . P A 2
H13B H 0.705304 0.339625 0.381287 0.024 Uiso 0.4649(10) 1 calc R U P A 2
C14A C 0.4202(4) 0.2338(6) 0.2987(2) 0.0242(9) Uani 0.5351(10) 1 d . . P A 1
C14B C 0.8500(5) 0.2786(8) 0.4495(3) 0.0268(11) Uani 0.4649(10) 1 d . . P A 2
C15A C 0.3052(6) 0.2924(10) 0.3066(4) 0.0264(14) Uani 0.5351(10) 1 d . . P A 1
H15A H 0.240872 0.308754 0.271022 0.032 Uiso 0.5351(10) 1 calc R U P A 1
C15B C 0.8871(9) 0.2116(11) 0.5111(4) 0.0300(16) Uani 0.4649(10) 1 d . . P A 2
H15B H 0.970654 0.191289 0.527336 0.036 Uiso 0.4649(10) 1 calc R U P A 2
C16A C 0.2898(6) 0.3250(9) 0.3686(3) 0.0265(12) Uani 0.5351(10) 1 d . . P A 1
H16A H 0.212949 0.365477 0.375603 0.032 Uiso 0.5351(10) 1 calc R U P A 1
C16B C 0.8034(6) 0.1741(10) 0.5490(4) 0.0254(13) Uani 0.4649(10) 1 d . . P A 2
H16B H 0.829436 0.131031 0.591739 0.030 Uiso 0.4649(10) 1 calc R U P A 2
C17 C 0.3994(3) 0.2467(3) 0.60559(12) 0.0237(5) Uani 1 1 d . . . . .
C18 C 0.4636(2) 0.3095(3) 0.66524(12) 0.0259(5) Uani 1 1 d . . . . .
H18 H 0.544633 0.351676 0.668658 0.031 Uiso 1 1 calc R U . . .
C19 C 0.4100(3) 0.3106(4) 0.71933(13) 0.0332(6) Uani 1 1 d . . . . .
H19 H 0.453967 0.356273 0.758995 0.040 Uiso 1 1 calc R U . . .
C20 C 0.2935(3) 0.2457(4) 0.71563(14) 0.0376(6) Uani 1 1 d . . . . .
H20 H 0.257877 0.244817 0.752824 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2287(3) 0.1820(4) 0.65771(14) 0.0335(6) Uani 1 1 d . . . . .
H21 H 0.148419 0.137197 0.654961 0.040 Uiso 1 1 calc R U . . .
C22 C 0.2817(2) 0.1837(3) 0.60338(13) 0.0271(5) Uani 1 1 d . . . . .
H22 H 0.236144 0.140627 0.563720 0.032 Uiso 1 1 calc R U . . .
B1A B 0.4413(8) 0.2517(14) 0.5383(6) 0.0170(16) Uani 0.5351(10) 1 d . . P A 1
B1B B 0.4802(9) 0.2429(16) 0.5512(6) 0.0155(18) Uani 0.4649(10) 1 d . . P A 2


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
Br1A C14A 1.896(5) . ?
Br1B C14B 1.894(5) . ?
N1A H1A 0.8800 . ?
N1A C1A 1.375(6) . ?
N1A B1A 1.408(10) . ?
N1B H1B 0.8800 . ?
N1B C1B 1.387(7) . ?
N1B B1B 1.396(11) . ?
C1A C2A 1.404(10) . ?
C1A C16A 1.411(7) . ?
C1B C2B 1.394(11) . ?
C1B C16B 1.378(8) . ?
C2A C3A 1.451(12) . ?
C2A C13A 1.406(8) . ?
C2B C3B 1.479(15) . ?
C2B C13B 1.419(10) . ?
C3A C4A 1.430(9) . ?
C3A C8A 1.442(7) . ?
C3B C4B 1.414(11) . ?
C3B C8B 1.453(9) . ?
C4A C5A 1.419(7) . ?
C4A B1A 1.554(11) . ?
C4B C5B 1.426(7) . ?
C4B B1B 1.548(13) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.370(8) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.365(9) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.411(8) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.418(9) . ?
C7A C8A 1.431(8) . ?
C7A C12A 1.411(8) . ?
C7B C8B 1.440(9) . ?
C7B C12B 1.422(9) . ?
C8A C9A 1.426(7) . ?
C8B C9B 1.399(8) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.353(7) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.378(9) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.418(7) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.428(8) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.389(9) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.355(11) . ?
C12A H12A 0.9500 . ?
C12B H12B 0.9500 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.359(7) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.364(9) . ?
C14A C15A 1.401(8) . ?
C14B C15B 1.380(9) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.377(9) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.374(11) . ?
C16A H16A 0.9500 . ?
C16B H16B 0.9500 . ?
C17 C18 1.407(4) . ?
C17 C22 1.391(4) . ?
C17 B1A 1.585(14) . ?
C17 B1B 1.597(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(3) . ?
C22 H22 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
C1A N1A H1A 118.1 . . ?
C1A N1A B1A 123.8(7) . . ?
B1A N1A H1A 118.1 . . ?
C1B N1B H1B 118.0 . . ?
C1B N1B B1B 124.0(8) . . ?
B1B N1B H1B 118.0 . . ?
N1A C1A C2A 120.0(5) . . ?
N1A C1A C16A 120.0(5) . . ?
C2A C1A C16A 120.0(5) . . ?
N1B C1B C2B 120.1(6) . . ?
C16B C1B N1B 119.1(6) . . ?
C16B C1B C2B 120.7(6) . . ?
C1A C2A C3A 120.9(6) . . ?
C1A C2A C13A 116.1(7) . . ?
C13A C2A C3A 122.6(7) . . ?
C1B C2B C3B 119.2(7) . . ?
C1B C2B C13B 117.8(7) . . ?
C13B C2B C3B 123.0(8) . . ?
C4A C3A C2A 118.1(6) . . ?
C4A C3A C8A 118.8(7) . . ?
C8A C3A C2A 123.1(7) . . ?
C4B C3B C2B 118.4(8) . . ?
C4B C3B C8B 118.8(10) . . ?
C8B C3B C2B 122.8(8) . . ?
C3A C4A B1A 117.9(6) . . ?
C5A C4A C3A 118.8(5) . . ?
C5A C4A B1A 123.1(6) . . ?
C3B C4B C5B 119.5(6) . . ?
C3B C4B B1B 117.8(8) . . ?
C5B C4B B1B 122.5(6) . . ?
C4A C5A H5A 118.9 . . ?
C6A C5A C4A 122.1(5) . . ?
C6A C5A H5A 118.9 . . ?
C4B C5B H5B 119.6 . . ?
C6B C5B C4B 120.8(6) . . ?
C6B C5B H5B 119.6 . . ?
C5A C6A H6A 120.3 . . ?
C5A C6A C7A 119.4(6) . . ?
C7A C6A H6A 120.3 . . ?
C5B C6B H6B 119.0 . . ?
C5B C6B C7B 122.0(7) . . ?
C7B C6B H6B 119.0 . . ?
C6A C7A C8A 121.1(6) . . ?
C12A C7A C6A 119.7(6) . . ?
C12A C7A C8A 119.2(7) . . ?
C6B C7B C8B 118.2(8) . . ?
C6B C7B C12B 120.9(8) . . ?
C12B C7B C8B 120.8(8) . . ?
C7A C8A C3A 118.0(7) . . ?
C9A C8A C3A 124.1(6) . . ?
C9A C8A C7A 117.6(6) . . ?
C7B C8B C3B 119.4(8) . . ?
C9B C8B C3B 123.6(7) . . ?
C9B C8B C7B 116.7(7) . . ?
C8A C9A H9A 119.4 . . ?
C10A C9A C8A 121.1(6) . . ?
C10A C9A H9A 119.4 . . ?
C8B C9B H9B 119.2 . . ?
C10B C9B C8B 121.6(6) . . ?
C10B C9B H9B 119.2 . . ?
C9A C10A H10A 119.0 . . ?
C9A C10A C11A 122.1(5) . . ?
C11A C10A H10A 119.0 . . ?
C9B C10B H10B 119.5 . . ?
C9B C10B C11B 120.9(5) . . ?
C11B C10B H10B 119.5 . . ?
C10A C11A H11A 121.2 . . ?
C12A C11A C10A 117.7(5) . . ?
C12A C11A H11A 121.2 . . ?
C10B C11B H11B 120.4 . . ?
C12B C11B C10B 119.3(6) . . ?
C12B C11B H11B 120.4 . . ?
C7A C12A H12A 119.1 . . ?
C11A C12A C7A 121.8(6) . . ?
C11A C12A H12A 119.1 . . ?
C7B C12B H12B 119.8 . . ?
C11B C12B C7B 120.4(8) . . ?
C11B C12B H12B 119.8 . . ?
C2A C13A H13A 118.7 . . ?
C14A C13A C2A 122.7(6) . . ?
C14A C13A H13A 118.7 . . ?
C2B C13B H13B 119.8 . . ?
C14B C13B C2B 120.4(7) . . ?
C14B C13B H13B 119.8 . . ?
C13A C14A Br1A 120.1(4) . . ?
C13A C14A C15A 121.6(6) . . ?
C15A C14A Br1A 118.3(5) . . ?
C13B C14B Br1B 118.8(5) . . ?
C13B C14B C15B 120.5(6) . . ?
C15B C14B Br1B 120.7(5) . . ?
C14A C15A H15A 121.6 . . ?
C16A C15A C14A 116.7(7) . . ?
C16A C15A H15A 121.6 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B C14B 120.1(8) . . ?
C16B C15B H15B 120.0 . . ?
C1A C16A H16A 118.8 . . ?
C15A C16A C1A 122.4(7) . . ?
C15A C16A H16A 118.8 . . ?
C1B C16B H16B 119.9 . . ?
C15B C16B C1B 120.2(8) . . ?
C15B C16B H16B 119.9 . . ?
C18 C17 B1A 127.8(4) . . ?
C18 C17 B1B 112.8(4) . . ?
C22 C17 C18 117.3(2) . . ?
C22 C17 B1A 114.8(4) . . ?
C22 C17 B1B 129.7(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(3) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 121.8(3) . . ?
C17 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
N1A B1A C4A 115.9(9) . . ?
N1A B1A C17 119.9(7) . . ?
C4A B1A C17 124.1(6) . . ?
N1B B1B C4B 116.0(10) . . ?
N1B B1B C17 119.8(8) . . ?
C4B B1B C17 124.0(7) . . ?

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
Br1A C14A C15A C16A 178.1(5) . . . . ?
Br1B C14B C15B C16B 176.7(5) . . . . ?
N1A C1A C2A C3A -4.3(12) . . . . ?
N1A C1A C2A C13A 168.9(6) . . . . ?
N1A C1A C16A C15A -171.6(6) . . . . ?
N1B C1B C2B C3B -9.3(12) . . . . ?
N1B C1B C2B C13B 168.8(6) . . . . ?
N1B C1B C16B C15B -171.7(6) . . . . ?
C1A N1A B1A C4A 11.9(10) . . . . ?
C1A N1A B1A C17 -172.5(5) . . . . ?
C1A C2A C3A C4A 18.3(14) . . . . ?
C1A C2A C3A C8A -161.7(7) . . . . ?
C1A C2A C13A C14A 6.4(11) . . . . ?
C1B N1B B1B C4B 13.8(11) . . . . ?
C1B N1B B1B C17 -171.2(6) . . . . ?
C1B C2B C3B C4B 23.1(16) . . . . ?
C1B C2B C3B C8B -159.0(8) . . . . ?
C1B C2B C13B C14B 4.2(11) . . . . ?
C2A C1A C16A C15A 6.2(9) . . . . ?
C2A C3A C4A C5A 166.6(7) . . . . ?
C2A C3A C4A B1A -16.9(11) . . . . ?
C2A C3A C8A C7A -165.8(8) . . . . ?
C2A C3A C8A C9A 19.1(12) . . . . ?
C2A C13A C14A Br1A 178.7(6) . . . . ?
C2A C13A C14A C15A -0.6(9) . . . . ?
C2B C1B C16B C15B 4.2(10) . . . . ?
C2B C3B C4B C5B 166.0(8) . . . . ?
C2B C3B C4B B1B -18.2(14) . . . . ?
C2B C3B C8B C7B -167.1(9) . . . . ?
C2B C3B C8B C9B 19.4(15) . . . . ?
C2B C13B C14B Br1B -179.7(5) . . . . ?
C2B C13B C14B C15B 1.5(9) . . . . ?
C3A C2A C13A C14A 179.5(8) . . . . ?
C3A C4A C5A C6A 2.7(8) . . . . ?
C3A C4A B1A N1A 2.7(10) . . . . ?
C3A C4A B1A C17 -172.7(7) . . . . ?
C3A C8A C9A C10A -178.9(6) . . . . ?
C3B C2B C13B C14B -177.7(9) . . . . ?
C3B C4B C5B C6B 3.9(10) . . . . ?
C3B C4B B1B N1B 0.7(12) . . . . ?
C3B C4B B1B C17 -174.0(8) . . . . ?
C3B C8B C9B C10B 178.5(7) . . . . ?
C4A C3A C8A C7A 14.2(9) . . . . ?
C4A C3A C8A C9A -160.9(5) . . . . ?
C4A C5A C6A C7A 7.2(8) . . . . ?
C4B C3B C8B C7B 10.7(13) . . . . ?
C4B C3B C8B C9B -162.7(7) . . . . ?
C4B C5B C6B C7B 5.8(9) . . . . ?
C5A C4A B1A N1A 179.1(5) . . . . ?
C5A C4A B1A C17 3.7(11) . . . . ?
C5A C6A C7A C8A -6.2(8) . . . . ?
C5A C6A C7A C12A 171.3(6) . . . . ?
C5B C4B B1B N1B 176.4(6) . . . . ?
C5B C4B B1B C17 1.7(12) . . . . ?
C5B C6B C7B C8B -6.9(9) . . . . ?
C5B C6B C7B C12B 171.7(7) . . . . ?
C6A C7A C8A C3A -4.5(8) . . . . ?
C6A C7A C8A C9A 170.9(5) . . . . ?
C6A C7A C12A C11A -175.9(6) . . . . ?
C6B C7B C8B C3B -1.5(10) . . . . ?
C6B C7B C8B C9B 172.4(5) . . . . ?
C6B C7B C12B C11B -175.3(7) . . . . ?
C7A C8A C9A C10A 6.1(7) . . . . ?
C7B C8B C9B C10B 4.9(8) . . . . ?
C8A C3A C4A C5A -13.4(9) . . . . ?
C8A C3A C4A B1A 163.1(7) . . . . ?
C8A C7A C12A C11A 1.7(10) . . . . ?
C8A C9A C10A C11A -0.3(8) . . . . ?
C8B C3B C4B C5B -12.0(13) . . . . ?
C8B C3B C4B B1B 163.8(8) . . . . ?
C8B C7B C12B C11B 3.3(12) . . . . ?
C8B C9B C10B C11B -0.7(8) . . . . ?
C9A C10A C11A C12A -4.8(9) . . . . ?
C9B C10B C11B C12B -2.4(9) . . . . ?
C10A C11A C12A C7A 4.0(10) . . . . ?
C10B C11B C12B C7B 1.1(12) . . . . ?
C12A C7A C8A C3A 177.9(6) . . . . ?
C12A C7A C8A C9A -6.7(8) . . . . ?
C12B C7B C8B C3B 180.0(9) . . . . ?
C12B C7B C8B C9B -6.1(9) . . . . ?
C13A C2A C3A C4A -154.4(7) . . . . ?
C13A C2A C3A C8A 25.6(15) . . . . ?
C13A C14A C15A C16A -2.5(9) . . . . ?
C13B C2B C3B C4B -154.9(8) . . . . ?
C13B C2B C3B C8B 22.9(17) . . . . ?
C13B C14B C15B C16B -4.5(10) . . . . ?
C14A C15A C16A C1A -0.3(9) . . . . ?
C14B C15B C16B C1B 1.6(10) . . . . ?
C16A C1A C2A C3A 177.9(8) . . . . ?
C16A C1A C2A C13A -9.0(11) . . . . ?
C16B C1B C2B C3B 174.8(9) . . . . ?
C16B C1B C2B C13B -7.0(11) . . . . ?
C17 C18 C19 C20 1.5(4) . . . . ?
C18 C17 C22 C21 -0.1(4) . . . . ?
C18 C17 B1A N1A -135.5(6) . . . . ?
C18 C17 B1A C4A 39.7(10) . . . . ?
C18 C17 B1B N1B 39.5(9) . . . . ?
C18 C17 B1B C4B -145.9(7) . . . . ?
C18 C19 C20 C21 -1.0(4) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C21 C22 C17 0.6(4) . . . . ?
C22 C17 C18 C19 -0.9(4) . . . . ?
C22 C17 B1A N1A 39.8(9) . . . . ?
C22 C17 B1A C4A -145.0(6) . . . . ?
C22 C17 B1B N1B -134.6(6) . . . . ?
C22 C17 B1B C4B 39.9(11) . . . . ?
B1A N1A C1A C2A -11.5(9) . . . . ?
B1A N1A C1A C16A 166.4(6) . . . . ?
B1A C4A C5A C6A -173.7(6) . . . . ?
B1A C17 C18 C19 174.3(5) . . . . ?
B1A C17 C22 C21 -176.0(4) . . . . ?
B1B N1B C1B C2B -9.6(10) . . . . ?
B1B N1B C1B C16B 166.3(7) . . . . ?
B1B C4B C5B C6B -171.7(7) . . . . ?
B1B C17 C18 C19 -175.8(5) . . . . ?
B1B C17 C22 C21 173.8(6) . . . . ?

####################################################################### 
# 
# 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_2195_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2506348'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
loop_
_audit_author_email
catherine.olguinellmeier@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V131 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-12-20
_diffrn_source_power             0.07
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(2)
 Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(2)
 Fixed Sof: Br1A(0.5) Br1B(0.5) N1A(0.5) H1A(0.5) N1B(0.5) H1B(0.5) C1A(0.5)
 C1B(0.5) C2A(0.5) H2A(0.5) C2B(0.5) H2B(0.5) C3A(0.5) H3A(0.5) C3B(0.5)
 H3B(0.5) C4A(0.5) C4B(0.5) C5A(0.5) C5B(0.5) C6A(0.5) C6B(0.5) C7A(0.5)
 C7B(0.5) C8A(0.5) H8A(0.5) C8B(0.5) H8B(0.5) C9A(0.5) H9A(0.5) C9B(0.5)
 H9B(0.5) C10A(0.5) C10B(0.5) C11A(0.5) C11B(0.5) C12A(0.5) H12A(0.5) C12B(0.5)
 H12B(0.5) C13A(0.5) H13A(0.5) C13B(0.5) H13B(0.5) C14A(0.5) H14A(0.5)
 C14B(0.5) H14B(0.5) C15A(0.5) H15A(0.5) C15B(0.5) H15B(0.5) C16A(0.5)
 H16A(0.5) C16B(0.5) H16B(0.5) B1A(0.5) B1B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N1B(H1B), C2A(H2A), C2B(H2B), C3A(H3A), C3B(H3B), C8A(H8A),
 C8B(H8B), C9A(H9A), C9B(H9B), C12A(H12A), C12B(H12B), C13A(H13A), C13B(H13B),
 C14A(H14A), C14B(H14B), C15A(H15A), C15B(H15B), C16A(H16A), C16B(H16B),
 C19(H19), C21(H21)
3.b Disordered Me refined as rotating group:
 C23(H23A,H23B,H23C,H23D,H23E,H23F), C25(H25A,H25B,H25C,H25D,H25E,H25F)
3.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C25 H21 B Br N'
_chemical_formula_moiety         'C25 H21 B Br N'
_chemical_formula_weight         426.15
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   10.2945(4)
_cell_length_b                   10.2945(4)
_cell_length_c                   18.5686(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1967.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.262
_cell_measurement_theta_max      31.279
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.42
_exptl_absorpt_coefficient_mu    2.099
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4858
_exptl_absorpt_correction_T_max  0.6534
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0789 before and 0.0440 after correction.
The Ratio of minimum to maximum transmission is 0.7435.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.457
_shelx_estimated_absorpt_T_max   0.473
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            43027
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_theta_min         1.978
_diffrn_reflns_theta_max         31.614
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6505
_reflns_number_gt                5902
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_max     0.972
_reflns_Friedel_fraction_full    0.998
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS 8.5.1.2 Release/2023-09-07 and APEX5 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+0.7341P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6505
_refine_ls_number_parameters     430
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0048(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_Flack   0.001(6)
_refine_ls_abs_structure_details 
;
 Flack x determined using 2563 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'
Br Br -0.2901 2.4595 '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'

_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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 1.00 1.00 0.1960
-2.00 -1.00 1.00 0.2450
-2.00 -1.00 0.00 0.2230
-2.00 -1.00 -1.00 0.2080
-2.00 0.00 -1.00 0.1600
-2.00 1.00 -2.00 0.1740
-1.00 -2.00 2.00 0.2530
-1.00 -1.00 -1.00 0.2150
-1.00 1.00 2.00 0.1860
-1.00 0.00 -2.00 0.1680
-1.00 0.00 2.00 0.2120
0.00 2.00 1.00 0.1910
0.00 0.00 1.00 0.2300
0.00 0.00 -1.00 0.2180
0.00 1.00 2.00 0.1510
1.00 2.00 -2.00 0.1700
1.00 -2.00 0.00 0.1070
1.00 2.00 -1.00 0.1770
1.00 -2.00 -1.00 0.1110
1.00 1.00 0.00 0.2050
1.00 2.00 1.00 0.1930
1.00 1.00 1.00 0.2010
1.00 2.00 2.00 0.1900
1.00 0.00 2.00 0.2470
1.00 0.00 -2.00 0.1930
2.00 -1.00 -1.00 0.2010
2.00 2.00 -1.00 0.1990
2.00 1.00 0.00 0.2210
2.00 1.00 1.00 0.2180
2.00 0.00 1.00 0.2260

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
Br1A Br 1.07542(6) -0.02669(5) 0.46716(4) 0.04530(17) Uani 0.5 1 d . . P A 1
Br1B Br 1.52658(5) 0.42420(6) 0.53371(4) 0.04576(17) Uani 0.5 1 d . . P B 2
N1A N 0.8180(5) 0.4979(5) 0.4543(2) 0.0248(9) Uani 0.5 1 d . . P A 1
H1A H 0.744806 0.504148 0.430050 0.030 Uiso 0.5 1 calc R U P A 1
N1B N 1.0022(5) 0.6817(5) 0.5469(3) 0.0255(9) Uani 0.5 1 d . . P B 2
H1B H 0.996444 0.754851 0.571218 0.031 Uiso 0.5 1 calc R U P B 2
C1A C 0.9975(5) 0.1394(5) 0.4595(3) 0.0286(9) Uani 0.5 1 d . . P A 1
C1B C 1.3605(5) 0.5024(5) 0.5413(3) 0.0287(9) Uani 0.5 1 d . . P B 2
C2A C 0.8783(8) 0.1510(7) 0.4269(4) 0.0289(14) Uani 0.5 1 d . . P A 1
H2A H 0.836238 0.076974 0.407229 0.035 Uiso 0.5 1 calc R U P A 1
C2B C 1.3491(7) 0.6220(8) 0.5743(4) 0.0284(13) Uani 0.5 1 d . . P B 2
H2B H 1.422874 0.664373 0.594114 0.034 Uiso 0.5 1 calc R U P B 2
C3A C 0.8205(6) 0.2718(7) 0.4233(3) 0.0259(12) Uani 0.5 1 d . . P A 1
H3A H 0.738071 0.280929 0.400871 0.031 Uiso 0.5 1 calc R U P A 1
C3B C 1.2273(7) 0.6788(6) 0.5778(4) 0.0270(12) Uani 0.5 1 d . . P B 2
H3B H 1.217569 0.761047 0.600287 0.032 Uiso 0.5 1 calc R U P B 2
C4A C 0.8823(4) 0.3809(4) 0.4523(2) 0.0223(8) Uani 0.5 1 d . . P A 1
C4B C 1.1188(4) 0.6172(4) 0.5488(2) 0.0222(8) Uani 0.5 1 d . . P B 2
C5A C 1.0082(6) 0.3699(7) 0.4818(3) 0.0203(10) Uani 0.5 1 d . . P A 1
C5B C 1.1290(7) 0.4913(5) 0.5191(3) 0.0202(10) Uani 0.5 1 d . . P B 2
C6A C 1.0738(6) 0.4878(5) 0.5106(3) 0.0196(10) Uani 0.5 1 d . . P A 1
C6B C 1.0119(5) 0.4258(6) 0.4902(3) 0.0200(10) Uani 0.5 1 d . . P B 2
C7A C 0.9982(4) 0.5996(4) 0.5226(2) 0.0215(8) Uani 0.5 1 d . . P A 1
C7B C 0.9000(4) 0.5011(4) 0.4780(2) 0.0220(8) Uani 0.5 1 d . . P B 2
C8A C 1.0539(7) 0.7087(6) 0.5588(3) 0.0286(11) Uani 0.5 1 d . . P A 1
H8A H 1.002157 0.783555 0.567234 0.034 Uiso 0.5 1 calc R U P A 1
C8B C 0.7919(6) 0.4457(6) 0.4424(3) 0.0278(10) Uani 0.5 1 d . . P B 2
H8B H 0.717012 0.497573 0.434328 0.033 Uiso 0.5 1 calc R U P B 2
C9A C 1.1795(7) 0.7074(7) 0.5813(4) 0.0302(13) Uani 0.5 1 d . . P A 1
H9A H 1.212190 0.778121 0.608805 0.036 Uiso 0.5 1 calc R U P A 1
C9B C 0.7920(7) 0.3194(7) 0.4191(4) 0.0292(12) Uani 0.5 1 d . . P B 2
H9B H 0.721493 0.287147 0.391418 0.035 Uiso 0.5 1 calc R U P B 2
C10A C 1.2632(5) 0.6005(5) 0.5641(3) 0.0273(9) Uani 0.5 1 d . . P A 1
C10B C 0.8983(6) 0.2368(5) 0.4366(3) 0.0287(9) Uani 0.5 1 d . . P B 2
C11A C 1.2111(6) 0.4923(5) 0.5254(3) 0.0220(8) Uani 0.5 1 d . . P A 1
C11B C 1.0064(5) 0.2886(6) 0.4751(3) 0.0219(8) Uani 0.5 1 d . . P B 2
C12A C 1.3037(6) 0.4018(6) 0.4981(3) 0.0273(10) Uani 0.5 1 d . . P A 1
H12A H 1.274285 0.332439 0.468493 0.033 Uiso 0.5 1 calc R U P A 1
C12B C 1.0972(6) 0.1960(6) 0.5024(3) 0.0291(10) Uani 0.5 1 d . . P B 2
H12B H 1.167105 0.225883 0.531384 0.035 Uiso 0.5 1 calc R U P B 2
C13A C 1.4345(5) 0.4115(6) 0.5131(3) 0.0366(12) Uani 0.5 1 d . . P A 1
H13A H 1.492967 0.348608 0.494364 0.044 Uiso 0.5 1 calc R U P A 1
C13B C 1.0874(6) 0.0653(5) 0.4882(3) 0.0364(12) Uani 0.5 1 d . . P B 2
H13B H 1.149195 0.006517 0.507794 0.044 Uiso 0.5 1 calc R U P B 2
C14A C 1.4825(5) 0.5140(7) 0.5562(4) 0.0427(15) Uani 0.5 1 d . . P A 1
H14A H 1.571857 0.518310 0.568676 0.051 Uiso 0.5 1 calc R U P A 1
C14B C 0.9857(7) 0.0188(5) 0.4448(4) 0.0411(14) Uani 0.5 1 d . . P B 2
H14B H 0.981946 -0.070540 0.432065 0.049 Uiso 0.5 1 calc R U P B 2
C15A C 1.3968(7) 0.6074(10) 0.5797(5) 0.0376(18) Uani 0.5 1 d . . P A 1
H15A H 1.428706 0.678468 0.607119 0.045 Uiso 0.5 1 calc R U P A 1
C15B C 0.8914(10) 0.1034(8) 0.4208(5) 0.0368(17) Uani 0.5 1 d . . P B 2
H15B H 0.820825 0.071145 0.393094 0.044 Uiso 0.5 1 calc R U P B 2
C16A C 1.0593(6) 0.2458(6) 0.4874(3) 0.0231(9) Uani 0.5 1 d . . P A 1
H16A H 1.139921 0.234237 0.511389 0.028 Uiso 0.5 1 calc R U P A 1
C16B C 1.2543(6) 0.4392(6) 0.5132(3) 0.0234(9) Uani 0.5 1 d . . P B 2
H16B H 1.266065 0.358517 0.489213 0.028 Uiso 0.5 1 calc R U P B 2
C17 C 0.7673(2) 0.7323(2) 0.50046(15) 0.0268(4) Uani 1 1 d . . . . .
C18 C 0.7060(2) 0.7696(3) 0.56500(13) 0.0266(4) Uani 1 1 d . . . . .
C19 C 0.6116(2) 0.8664(2) 0.56398(14) 0.0281(4) Uani 1 1 d . . . . .
H19 H 0.572256 0.892038 0.608014 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5732(2) 0.9265(2) 0.50051(16) 0.0273(4) Uani 1 1 d . . . . .
C21 C 0.6334(3) 0.8880(2) 0.43702(14) 0.0282(4) Uani 1 1 d . . . . .
H21 H 0.607706 0.927328 0.392984 0.034 Uiso 1 1 calc R U . . .
C22 C 0.7301(3) 0.7935(2) 0.43595(12) 0.0261(4) Uani 1 1 d . . . . .
C23 C 0.7960(3) 0.7623(3) 0.36531(15) 0.0391(6) Uani 1 1 d . . . . .
H23A H 0.732157 0.726534 0.331559 0.047 Uiso 0.62(4) 1 calc R U P . .
H23B H 0.864990 0.698308 0.373507 0.047 Uiso 0.62(4) 1 calc R U P . .
H23C H 0.833721 0.841679 0.345057 0.047 Uiso 0.62(4) 1 calc R U P . .
H23D H 0.888422 0.784479 0.368523 0.047 Uiso 0.38(4) 1 calc R U P . .
H23E H 0.755589 0.812706 0.326575 0.047 Uiso 0.38(4) 1 calc R U P . .
H23F H 0.786858 0.669335 0.355024 0.047 Uiso 0.38(4) 1 calc R U P . .
C24 C 0.4704(3) 1.0300(3) 0.5004(2) 0.0419(6) Uani 1 1 d . . . . .
H24A H 0.511677 1.115732 0.499330 0.063 Uiso 1 1 calc R U . . .
H24B H 0.417354 1.022120 0.544049 0.063 Uiso 1 1 calc R U . . .
H24C H 0.415028 1.019622 0.457885 0.063 Uiso 1 1 calc R U . . .
C25 C 0.7378(3) 0.7035(3) 0.63589(15) 0.0383(6) Uani 1 1 d . . . . .
H25A H 0.749214 0.769384 0.673459 0.046 Uiso 0.56(4) 1 calc R U P . .
H25B H 0.818098 0.653284 0.630723 0.046 Uiso 0.56(4) 1 calc R U P . .
H25C H 0.666503 0.645196 0.649276 0.046 Uiso 0.56(4) 1 calc R U P . .
H25D H 0.739997 0.609192 0.628846 0.046 Uiso 0.44(4) 1 calc R U P . .
H25E H 0.671112 0.725292 0.671582 0.046 Uiso 0.44(4) 1 calc R U P . .
H25F H 0.822707 0.733380 0.653029 0.046 Uiso 0.44(4) 1 calc R U P . .
B1A B 0.8602(7) 0.6084(7) 0.4922(4) 0.0234(12) Uani 0.5 1 d . . P A 1
B1B B 0.8919(8) 0.6407(8) 0.5093(4) 0.0244(13) Uani 0.5 1 d . . P B 2


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
Br1A C1A 1.894(5) . ?
Br1B C1B 1.895(5) . ?
N1A H1A 0.8800 . ?
N1A C4A 1.376(6) . ?
N1A B1A 1.406(10) . ?
N1B H1B 0.8800 . ?
N1B C4B 1.372(6) . ?
N1B B1B 1.398(10) . ?
C1A C2A 1.373(10) . ?
C1A C16A 1.369(7) . ?
C1B C2B 1.381(10) . ?
C1B C16B 1.376(7) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.380(10) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.385(10) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.398(8) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.392(8) . ?
C4A C5A 1.412(7) . ?
C4B C5B 1.412(7) . ?
C5A C6A 1.488(9) . ?
C5A C16A 1.385(9) . ?
C5B C6B 1.482(8) . ?
C5B C16B 1.401(9) . ?
C6A C7A 1.407(7) . ?
C6A C11A 1.441(8) . ?
C6B C7B 1.407(7) . ?
C6B C11B 1.440(8) . ?
C7A C8A 1.429(7) . ?
C7A B1A 1.531(9) . ?
C7B C8B 1.415(7) . ?
C7B B1B 1.553(9) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.359(10) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.369(10) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.434(8) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.424(8) . ?
C10A C11A 1.430(7) . ?
C10A C15A 1.408(8) . ?
C10B C11B 1.426(7) . ?
C10B C15B 1.406(9) . ?
C11A C12A 1.427(9) . ?
C11B C12B 1.428(9) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.379(7) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.375(8) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.413(8) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.406(8) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.375(11) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.378(11) . ?
C15A H15A 0.9500 . ?
C15B H15B 0.9500 . ?
C16A H16A 0.9500 . ?
C16B H16B 0.9500 . ?
C17 C18 1.408(4) . ?
C17 C22 1.406(3) . ?
C17 B1A 1.602(7) . ?
C17 B1B 1.601(8) . ?
C18 C19 1.392(3) . ?
C18 C25 1.517(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(4) . ?
C20 C21 1.389(4) . ?
C20 C24 1.502(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(3) . ?
C22 C23 1.512(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 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
C4A N1A H1A 117.5 . . ?
C4A N1A B1A 125.0(5) . . ?
B1A N1A H1A 117.5 . . ?
C4B N1B H1B 117.4 . . ?
C4B N1B B1B 125.2(5) . . ?
B1B N1B H1B 117.4 . . ?
C2A C1A Br1A 119.4(4) . . ?
C16A C1A Br1A 119.8(5) . . ?
C16A C1A C2A 120.8(6) . . ?
C2B C1B Br1B 119.3(4) . . ?
C16B C1B Br1B 119.2(5) . . ?
C16B C1B C2B 121.5(6) . . ?
C1A C2A H2A 120.5 . . ?
C1A C2A C3A 119.0(6) . . ?
C3A C2A H2A 120.5 . . ?
C1B C2B H2B 120.8 . . ?
C1B C2B C3B 118.3(6) . . ?
C3B C2B H2B 120.8 . . ?
C2A C3A H3A 119.7 . . ?
C2A C3A C4A 120.6(6) . . ?
C4A C3A H3A 119.7 . . ?
C2B C3B H3B 119.4 . . ?
C2B C3B C4B 121.1(6) . . ?
C4B C3B H3B 119.4 . . ?
N1A C4A C3A 119.7(5) . . ?
N1A C4A C5A 120.1(5) . . ?
C3A C4A C5A 120.2(5) . . ?
N1B C4B C3B 119.4(5) . . ?
N1B C4B C5B 120.0(5) . . ?
C3B C4B C5B 120.6(5) . . ?
C4A C5A C6A 119.4(6) . . ?
C16A C5A C4A 116.8(6) . . ?
C16A C5A C6A 123.6(5) . . ?
C4B C5B C6B 119.9(6) . . ?
C16B C5B C4B 116.8(6) . . ?
C16B C5B C6B 123.1(5) . . ?
C7A C6A C5A 118.3(5) . . ?
C7A C6A C11A 119.1(5) . . ?
C11A C6A C5A 122.7(5) . . ?
C7B C6B C5B 118.2(5) . . ?
C7B C6B C11B 118.5(5) . . ?
C11B C6B C5B 123.3(5) . . ?
C6A C7A C8A 119.7(5) . . ?
C6A C7A B1A 120.2(5) . . ?
C8A C7A B1A 120.0(5) . . ?
C6B C7B C8B 119.8(5) . . ?
C6B C7B B1B 119.6(5) . . ?
C8B C7B B1B 120.4(5) . . ?
C7A C8A H8A 119.4 . . ?
C9A C8A C7A 121.3(6) . . ?
C9A C8A H8A 119.4 . . ?
C7B C8B H8B 119.0 . . ?
C9B C8B C7B 122.0(6) . . ?
C9B C8B H8B 119.0 . . ?
C8A C9A H9A 119.7 . . ?
C8A C9A C10A 120.7(6) . . ?
C10A C9A H9A 119.7 . . ?
C8B C9B H9B 120.1 . . ?
C8B C9B C10B 119.7(6) . . ?
C10B C9B H9B 120.1 . . ?
C11A C10A C9A 119.0(6) . . ?
C15A C10A C9A 120.2(6) . . ?
C15A C10A C11A 120.6(6) . . ?
C9B C10B C11B 119.4(6) . . ?
C15B C10B C9B 119.8(6) . . ?
C15B C10B C11B 120.7(6) . . ?
C10A C11A C6A 119.2(5) . . ?
C12A C11A C6A 124.5(5) . . ?
C12A C11A C10A 116.0(5) . . ?
C10B C11B C6B 119.7(5) . . ?
C10B C11B C12B 116.0(5) . . ?
C12B C11B C6B 124.0(5) . . ?
C11A C12A H12A 118.9 . . ?
C13A C12A C11A 122.2(5) . . ?
C13A C12A H12A 118.9 . . ?
C11B C12B H12B 118.7 . . ?
C13B C12B C11B 122.5(5) . . ?
C13B C12B H12B 118.7 . . ?
C12A C13A H13A 119.7 . . ?
C12A C13A C14A 120.7(5) . . ?
C14A C13A H13A 119.7 . . ?
C12B C13B H13B 120.1 . . ?
C12B C13B C14B 119.8(5) . . ?
C14B C13B H13B 120.1 . . ?
C13A C14A H14A 120.7 . . ?
C15A C14A C13A 118.5(6) . . ?
C15A C14A H14A 120.7 . . ?
C13B C14B H14B 120.2 . . ?
C15B C14B C13B 119.7(6) . . ?
C15B C14B H14B 120.2 . . ?
C10A C15A H15A 119.1 . . ?
C14A C15A C10A 121.8(7) . . ?
C14A C15A H15A 119.1 . . ?
C10B C15B H15B 119.5 . . ?
C14B C15B C10B 120.9(7) . . ?
C14B C15B H15B 119.5 . . ?
C1A C16A C5A 122.3(7) . . ?
C1A C16A H16A 118.9 . . ?
C5A C16A H16A 118.9 . . ?
C1B C16B C5B 121.4(7) . . ?
C1B C16B H16B 119.3 . . ?
C5B C16B H16B 119.3 . . ?
C18 C17 B1A 124.5(3) . . ?
C18 C17 B1B 115.6(3) . . ?
C22 C17 C18 118.8(2) . . ?
C22 C17 B1A 116.0(3) . . ?
C22 C17 B1B 124.7(3) . . ?
C17 C18 C25 121.3(2) . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 C25 118.9(2) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.0(2) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C21 117.8(2) . . ?
C19 C20 C24 121.2(3) . . ?
C21 C20 C24 121.1(3) . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 122.0(2) . . ?
C22 C21 H21 119.0 . . ?
C17 C22 C23 121.4(2) . . ?
C21 C22 C17 119.7(2) . . ?
C21 C22 C23 118.8(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
C22 C23 H23D 109.5 . . ?
C22 C23 H23E 109.5 . . ?
C22 C23 H23F 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23A C23 H23D 141.1 . . ?
H23A C23 H23E 56.3 . . ?
H23A C23 H23F 56.3 . . ?
H23B C23 H23C 109.5 . . ?
H23B C23 H23D 56.3 . . ?
H23B C23 H23E 141.1 . . ?
H23B C23 H23F 56.3 . . ?
H23C C23 H23D 56.3 . . ?
H23C C23 H23E 56.3 . . ?
H23C C23 H23F 141.1 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
C18 C25 H25D 109.5 . . ?
C18 C25 H25E 109.5 . . ?
C18 C25 H25F 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25A C25 H25D 141.1 . . ?
H25A C25 H25E 56.3 . . ?
H25A C25 H25F 56.3 . . ?
H25B C25 H25C 109.5 . . ?
H25B C25 H25D 56.3 . . ?
H25B C25 H25E 141.1 . . ?
H25B C25 H25F 56.3 . . ?
H25C C25 H25D 56.3 . . ?
H25C C25 H25E 56.3 . . ?
H25C C25 H25F 141.1 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
N1A B1A C7A 115.0(5) . . ?
N1A B1A C17 120.5(6) . . ?
C7A B1A C17 124.5(6) . . ?
N1B B1B C7B 115.0(6) . . ?
N1B B1B C17 121.6(6) . . ?
C7B B1B C17 123.4(6) . . ?

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
Br1A C1A C2A C3A 178.3(5) . . . . ?
Br1A C1A C16A C5A 178.4(4) . . . . ?
Br1B C1B C2B C3B 178.5(5) . . . . ?
Br1B C1B C16B C5B 178.3(4) . . . . ?
N1A C4A C5A C6A -4.0(7) . . . . ?
N1A C4A C5A C16A 170.8(4) . . . . ?
N1B C4B C5B C6B -4.0(7) . . . . ?
N1B C4B C5B C16B 170.7(4) . . . . ?
C1A C2A C3A C4A 0.0(10) . . . . ?
C1B C2B C3B C4B 0.0(10) . . . . ?
C2A C1A C16A C5A -2.6(8) . . . . ?
C2A C3A C4A N1A -173.8(6) . . . . ?
C2A C3A C4A C5A 3.9(9) . . . . ?
C2B C1B C16B C5B -2.4(8) . . . . ?
C2B C3B C4B N1B -173.6(6) . . . . ?
C2B C3B C4B C5B 4.0(9) . . . . ?
C3A C4A C5A C6A 178.4(5) . . . . ?
C3A C4A C5A C16A -6.8(7) . . . . ?
C3B C4B C5B C6B 178.4(5) . . . . ?
C3B C4B C5B C16B -6.9(7) . . . . ?
C4A N1A B1A C7A 10.0(8) . . . . ?
C4A N1A B1A C17 -170.8(4) . . . . ?
C4A C5A C6A C7A 14.2(7) . . . . ?
C4A C5A C6A C11A -164.7(5) . . . . ?
C4A C5A C16A C1A 6.3(7) . . . . ?
C4B N1B B1B C7B 9.7(8) . . . . ?
C4B N1B B1B C17 -170.7(4) . . . . ?
C4B C5B C6B C7B 14.3(7) . . . . ?
C4B C5B C6B C11B -164.7(5) . . . . ?
C4B C5B C16B C1B 6.1(7) . . . . ?
C5A C6A C7A C8A 171.9(4) . . . . ?
C5A C6A C7A B1A -12.5(7) . . . . ?
C5A C6A C11A C10A -169.5(4) . . . . ?
C5A C6A C11A C12A 16.9(8) . . . . ?
C5B C6B C7B C8B 172.3(4) . . . . ?
C5B C6B C7B B1B -12.7(7) . . . . ?
C5B C6B C11B C10B -169.8(5) . . . . ?
C5B C6B C11B C12B 16.6(8) . . . . ?
C6A C5A C16A C1A -179.2(5) . . . . ?
C6A C7A C8A C9A 0.8(8) . . . . ?
C6A C7A B1A N1A 1.1(7) . . . . ?
C6A C7A B1A C17 -178.1(4) . . . . ?
C6A C11A C12A C13A 179.1(5) . . . . ?
C6B C5B C16B C1B -179.4(5) . . . . ?
C6B C7B C8B C9B 0.2(8) . . . . ?
C6B C7B B1B N1B 1.5(7) . . . . ?
C6B C7B B1B C17 -178.1(4) . . . . ?
C6B C11B C12B C13B 178.5(5) . . . . ?
C7A C6A C11A C10A 11.6(7) . . . . ?
C7A C6A C11A C12A -162.0(5) . . . . ?
C7A C8A C9A C10A 5.2(9) . . . . ?
C7B C6B C11B C10B 11.3(7) . . . . ?
C7B C6B C11B C12B -162.3(5) . . . . ?
C7B C8B C9B C10B 5.9(9) . . . . ?
C8A C7A B1A N1A 176.7(5) . . . . ?
C8A C7A B1A C17 -2.5(8) . . . . ?
C8A C9A C10A C11A -2.6(9) . . . . ?
C8A C9A C10A C15A 171.9(7) . . . . ?
C8B C7B B1B N1B 176.5(5) . . . . ?
C8B C7B B1B C17 -3.1(8) . . . . ?
C8B C9B C10B C11B -3.2(9) . . . . ?
C8B C9B C10B C15B 172.0(7) . . . . ?
C9A C10A C11A C6A -5.8(7) . . . . ?
C9A C10A C11A C12A 168.4(5) . . . . ?
C9A C10A C15A C14A -172.0(7) . . . . ?
C9B C10B C11B C6B -5.4(8) . . . . ?
C9B C10B C11B C12B 168.7(5) . . . . ?
C9B C10B C15B C14B -172.1(7) . . . . ?
C10A C11A C12A C13A 5.3(8) . . . . ?
C10B C11B C12B C13B 4.7(8) . . . . ?
C11A C6A C7A C8A -9.2(7) . . . . ?
C11A C6A C7A B1A 166.4(5) . . . . ?
C11A C10A C15A C14A 2.4(12) . . . . ?
C11A C12A C13A C14A -0.7(9) . . . . ?
C11B C6B C7B C8B -8.7(7) . . . . ?
C11B C6B C7B B1B 166.3(5) . . . . ?
C11B C10B C15B C14B 3.0(12) . . . . ?
C11B C12B C13B C14B 0.7(9) . . . . ?
C12A C13A C14A C15A -3.3(11) . . . . ?
C12B C13B C14B C15B -4.5(11) . . . . ?
C13A C14A C15A C10A 2.4(13) . . . . ?
C13B C14B C15B C10B 2.6(12) . . . . ?
C15A C10A C11A C6A 179.7(6) . . . . ?
C15A C10A C11A C12A -6.1(8) . . . . ?
C15B C10B C11B C6B 179.5(6) . . . . ?
C15B C10B C11B C12B -6.4(8) . . . . ?
C16A C1A C2A C3A -0.7(10) . . . . ?
C16A C5A C6A C7A -160.2(5) . . . . ?
C16A C5A C6A C11A 20.9(8) . . . . ?
C16B C1B C2B C3B -0.8(10) . . . . ?
C16B C5B C6B C7B -160.0(5) . . . . ?
C16B C5B C6B C11B 21.0(8) . . . . ?
C17 C18 C19 C20 1.4(4) . . . . ?
C18 C17 C22 C21 -0.6(4) . . . . ?
C18 C17 C22 C23 177.3(2) . . . . ?
C18 C17 B1A N1A 108.1(5) . . . . ?
C18 C17 B1A C7A -72.7(6) . . . . ?
C18 C17 B1B N1B -61.2(6) . . . . ?
C18 C17 B1B C7B 118.3(5) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
C18 C19 C20 C24 179.5(3) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C20 C21 C22 C17 1.3(4) . . . . ?
C20 C21 C22 C23 -176.6(3) . . . . ?
C22 C17 C18 C19 -0.7(4) . . . . ?
C22 C17 C18 C25 177.5(2) . . . . ?
C22 C17 B1A N1A -61.5(6) . . . . ?
C22 C17 B1A C7A 117.7(5) . . . . ?
C22 C17 B1B N1B 107.6(5) . . . . ?
C22 C17 B1B C7B -72.8(6) . . . . ?
C24 C20 C21 C22 179.1(3) . . . . ?
C25 C18 C19 C20 -176.8(3) . . . . ?
B1A N1A C4A C3A 169.0(5) . . . . ?
B1A N1A C4A C5A -8.6(8) . . . . ?
B1A C7A C8A C9A -174.8(6) . . . . ?
B1A C17 C18 C19 -170.0(4) . . . . ?
B1A C17 C18 C25 8.2(5) . . . . ?
B1A C17 C22 C21 169.6(4) . . . . ?
B1A C17 C22 C23 -12.5(5) . . . . ?
B1B N1B C4B C3B 169.1(6) . . . . ?
B1B N1B C4B C5B -8.6(8) . . . . ?
B1B C7B C8B C9B -174.8(5) . . . . ?
B1B C17 C18 C19 168.9(4) . . . . ?
B1B C17 C18 C25 -13.0(5) . . . . ?
B1B C17 C22 C21 -169.2(4) . . . . ?
B1B C17 C22 C23 8.8(5) . . . . ?

####################################################################### 
# 
# 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_cu_2697_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2506347'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;

loop_
_audit_author_email
catherine.olguinellmeier@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V152 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C40 H29 B F3 N'
_chemical_formula_moiety         'C40 H29 B F3 N'
_chemical_formula_weight         591.45
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.2373(5)
_cell_length_b                   12.6200(8)
_cell_length_c                   31.678(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3293.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9631
_cell_measurement_theta_min      3.771
_cell_measurement_theta_max      78.507
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7737
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0978 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.7737.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.975
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            96476
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_theta_min         3.770
_diffrn_reflns_theta_max         79.073
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       39
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7084
_reflns_number_gt                6799
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.996
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS 8.5.5.6/2024-10-24 and APEX6 2024.9-1'
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_structure_solution    'XM  (Sheldrick, 2008)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
;
Occu of the rotating CH3 group fixed to 0.5, because it showed poor convergency during refinement.
There appears to be a solvent accesible void triggering an A level alert, but no relevant residual density is there to be found. Solvent mask was used, but it finds only 1 electron.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+0.5680P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7084
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0843
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_abs_structure_details 
;
 Flack x determined using 2895 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'
F F 0.0727 0.0534 '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'

_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.
;
_audit_creation_date             2025-07-07
_exptl_crystal_colour_primary    colourless
_diffrn_source_power             0.05
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H40A(0.5) H40B(0.5) H40C(0.5) H40D(0.5) H40E(0.5) H40F(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C28(H28), C29(H29),
  C30(H30), C31(H31), C34(H34), C36(H36)
3.b Disordered Me refined as rotating group:
 C40(H40A,H40B,H40C,H40D,H40E,H40F)
3.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;

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
F1 F 0.3101(2) 0.14967(13) 0.56294(5) 0.0748(6) Uani 1 1 d . . . . .
F2 F 0.5305(2) 0.07086(15) 0.54662(4) 0.0639(4) Uani 1 1 d . . . . .
F3 F 0.3475(2) -0.01190(12) 0.57961(4) 0.0595(4) Uani 1 1 d . . . . .
N1 N 0.79911(17) 0.58959(11) 0.66899(4) 0.0219(3) Uani 1 1 d . . . . .
H1 H 0.861767 0.646046 0.669582 0.026 Uiso 1 1 calc R U . . .
C1 C 0.79722(19) 0.52526(12) 0.70421(5) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.68887(18) 0.43946(12) 0.70664(5) 0.0184(3) Uani 1 1 d . . . . .
C3 C 0.72021(18) 0.35971(12) 0.73831(5) 0.0176(3) Uani 1 1 d . . . . .
C4 C 0.81698(18) 0.38775(12) 0.77387(5) 0.0182(3) Uani 1 1 d . . . . .
C5 C 0.82964(18) 0.31628(12) 0.80977(5) 0.0194(3) Uani 1 1 d . . . . .
C6 C 0.76272(18) 0.21368(13) 0.80642(5) 0.0196(3) Uani 1 1 d . . . . .
C7 C 0.69110(19) 0.18167(12) 0.76750(5) 0.0200(3) Uani 1 1 d . . . . .
H7 H 0.656900 0.110155 0.764560 0.024 Uiso 1 1 calc R U . . .
C8 C 0.66940(18) 0.24886(12) 0.73430(5) 0.0178(3) Uani 1 1 d . . . . .
C9 C 0.61168(18) 0.20174(12) 0.69374(5) 0.0191(3) Uani 1 1 d . . . . .
C10 C 0.48135(19) 0.13013(12) 0.69373(5) 0.0217(3) Uani 1 1 d . . . . .
H10 H 0.432590 0.110286 0.719736 0.026 Uiso 1 1 calc R U . . .
C11 C 0.4228(2) 0.08792(13) 0.65629(6) 0.0259(3) Uani 1 1 d . . . . .
H11 H 0.334715 0.039301 0.656706 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4934(2) 0.11705(13) 0.61812(6) 0.0263(4) Uani 1 1 d . . . . .
C13 C 0.6276(2) 0.18419(14) 0.61771(6) 0.0258(3) Uani 1 1 d . . . . .
H13 H 0.678856 0.201681 0.591760 0.031 Uiso 1 1 calc R U . . .
C14 C 0.68625(19) 0.22552(13) 0.65546(5) 0.0218(3) Uani 1 1 d . . . . .
H14 H 0.778553 0.270641 0.655106 0.026 Uiso 1 1 calc R U . . .
C15 C 0.4192(3) 0.08157(16) 0.57743(6) 0.0356(4) Uani 1 1 d . . . . .
C16 C 0.7740(2) 0.14242(14) 0.84077(5) 0.0231(3) Uani 1 1 d . . . . .
H16 H 0.732340 0.072567 0.838002 0.028 Uiso 1 1 calc R U . . .
C17 C 0.8445(2) 0.17321(14) 0.87800(5) 0.0254(3) Uani 1 1 d . . . . .
H17 H 0.850162 0.125144 0.901034 0.030 Uiso 1 1 calc R U . . .
C18 C 0.9083(2) 0.27579(14) 0.88204(5) 0.0256(3) Uani 1 1 d . . . . .
H18 H 0.955122 0.297395 0.908063 0.031 Uiso 1 1 calc R U . . .
C19 C 0.9036(2) 0.34543(14) 0.84856(5) 0.0238(3) Uani 1 1 d . . . . .
H19 H 0.950362 0.413845 0.851475 0.029 Uiso 1 1 calc R U . . .
C20 C 0.90575(19) 0.48336(13) 0.77284(5) 0.0209(3) Uani 1 1 d . . . . .
H20 H 0.967221 0.503984 0.796852 0.025 Uiso 1 1 calc R U . . .
C21 C 0.9047(2) 0.54674(12) 0.73787(5) 0.0215(3) Uani 1 1 d . . . . .
H21 H 0.976576 0.605475 0.736194 0.026 Uiso 1 1 calc R U . . .
C22 C 0.55644(18) 0.43399(12) 0.67564(5) 0.0189(3) Uani 1 1 d . . . . .
C23 C 0.57689(19) 0.48407(12) 0.63656(5) 0.0201(3) Uani 1 1 d . . . . .
C24 C 0.4639(2) 0.46221(13) 0.60340(5) 0.0229(3) Uani 1 1 d . . . . .
H24 H 0.479597 0.493885 0.576502 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3342(2) 0.39684(13) 0.60958(5) 0.0234(3) Uani 1 1 d . . . . .
H25 H 0.269332 0.375585 0.586269 0.028 Uiso 1 1 calc R U . . .
C26 C 0.29591(19) 0.36047(13) 0.65095(5) 0.0213(3) Uani 1 1 d . . . . .
C27 C 0.40378(18) 0.38347(12) 0.68499(5) 0.0190(3) Uani 1 1 d . . . . .
C28 C 0.35062(19) 0.36177(13) 0.72673(5) 0.0206(3) Uani 1 1 d . . . . .
H28 H 0.417322 0.381191 0.749938 0.025 Uiso 1 1 calc R U . . .
C29 C 0.2039(2) 0.31302(13) 0.73406(5) 0.0236(3) Uani 1 1 d . . . . .
H29 H 0.169731 0.299884 0.762218 0.028 Uiso 1 1 calc R U . . .
C30 C 0.1040(2) 0.28244(14) 0.70004(6) 0.0260(3) Uani 1 1 d . . . . .
H30 H 0.005820 0.245172 0.705264 0.031 Uiso 1 1 calc R U . . .
C31 C 0.1483(2) 0.30639(13) 0.65945(6) 0.0247(3) Uani 1 1 d . . . . .
H31 H 0.079396 0.286588 0.636720 0.030 Uiso 1 1 calc R U . . .
C32 C 0.73600(19) 0.64278(14) 0.59203(5) 0.0226(3) Uani 1 1 d . . . . .
C33 C 0.6886(2) 0.74960(14) 0.59176(6) 0.0258(3) Uani 1 1 d . . . . .
C34 C 0.7250(2) 0.81288(15) 0.55670(6) 0.0307(4) Uani 1 1 d . . . . .
H34 H 0.691704 0.884962 0.556606 0.037 Uiso 1 1 calc R U . . .
C35 C 0.8084(2) 0.77300(17) 0.52205(6) 0.0335(4) Uani 1 1 d . . . . .
C36 C 0.8538(2) 0.66712(17) 0.52255(6) 0.0326(4) Uani 1 1 d . . . . .
H36 H 0.909977 0.638474 0.498978 0.039 Uiso 1 1 calc R U . . .
C37 C 0.8188(2) 0.60203(15) 0.55676(5) 0.0276(4) Uani 1 1 d . . . . .
C38 C 0.8743(3) 0.48724(16) 0.55623(7) 0.0369(4) Uani 1 1 d . . . . .
H38A H 0.779801 0.440749 0.552978 0.055 Uiso 1 1 calc R U . . .
H38B H 0.929759 0.470747 0.582791 0.055 Uiso 1 1 calc R U . . .
H38C H 0.949024 0.476183 0.532568 0.055 Uiso 1 1 calc R U . . .
C39 C 0.8526(3) 0.8441(2) 0.48537(7) 0.0504(6) Uani 1 1 d . . . . .
H39A H 0.968704 0.860892 0.486579 0.076 Uiso 1 1 calc R U . . .
H39B H 0.789463 0.909799 0.487000 0.076 Uiso 1 1 calc R U . . .
H39C H 0.828414 0.807751 0.458773 0.076 Uiso 1 1 calc R U . . .
C40 C 0.6003(3) 0.79860(15) 0.62884(7) 0.0346(4) Uani 1 1 d . . . . .
H40A H 0.519166 0.748552 0.639562 0.042 Uiso 0.5 1 calc R U P . .
H40B H 0.546098 0.863844 0.619725 0.042 Uiso 0.5 1 calc R U P . .
H40C H 0.678300 0.815121 0.651247 0.042 Uiso 0.5 1 calc R U P . .
H40D H 0.643210 0.869792 0.634127 0.042 Uiso 0.5 1 calc R U P . .
H40E H 0.616278 0.754501 0.653964 0.042 Uiso 0.5 1 calc R U P . .
H40F H 0.484076 0.803224 0.622443 0.042 Uiso 0.5 1 calc R U P . .
B1 B 0.7074(2) 0.57104(15) 0.63203(6) 0.0210(3) Uani 1 1 d . . . . .


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
F1 C15 1.326(2) . ?
F2 C15 1.346(3) . ?
F3 C15 1.321(3) . ?
N1 H1 0.8800 . ?
N1 C1 1.380(2) . ?
N1 B1 1.413(2) . ?
C1 C2 1.405(2) . ?
C1 C21 1.412(2) . ?
C2 C3 1.444(2) . ?
C2 C22 1.469(2) . ?
C3 C4 1.425(2) . ?
C3 C8 1.466(2) . ?
C4 C5 1.455(2) . ?
C4 C20 1.411(2) . ?
C5 C6 1.411(2) . ?
C5 C19 1.420(2) . ?
C6 C7 1.425(2) . ?
C6 C16 1.415(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.363(2) . ?
C8 C9 1.493(2) . ?
C9 C10 1.403(2) . ?
C9 C14 1.392(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(3) . ?
C12 C13 1.393(3) . ?
C12 C15 1.495(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(2) . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.371(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.367(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(2) . ?
C22 C27 1.441(2) . ?
C23 C24 1.430(2) . ?
C23 B1 1.543(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.364(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.424(2) . ?
C26 C27 1.427(2) . ?
C26 C31 1.420(2) . ?
C27 C28 1.419(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.410(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.370(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(3) . ?
C32 C37 1.406(2) . ?
C32 B1 1.575(2) . ?
C33 C34 1.400(2) . ?
C33 C40 1.514(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(3) . ?
C35 C36 1.388(3) . ?
C35 C39 1.513(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(3) . ?
C37 C38 1.519(3) . ?
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 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 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
C1 N1 H1 117.7 . . ?
C1 N1 B1 124.50(14) . . ?
B1 N1 H1 117.7 . . ?
N1 C1 C2 120.32(14) . . ?
N1 C1 C21 119.37(14) . . ?
C2 C1 C21 120.30(14) . . ?
C1 C2 C3 117.49(14) . . ?
C1 C2 C22 118.09(14) . . ?
C3 C2 C22 124.35(14) . . ?
C2 C3 C8 123.62(14) . . ?
C4 C3 C2 118.43(14) . . ?
C4 C3 C8 117.74(14) . . ?
C3 C4 C5 120.27(14) . . ?
C20 C4 C3 118.95(14) . . ?
C20 C4 C5 120.71(14) . . ?
C6 C5 C4 118.81(14) . . ?
C6 C5 C19 118.06(14) . . ?
C19 C5 C4 123.12(14) . . ?
C5 C6 C7 119.13(14) . . ?
C5 C6 C16 119.99(15) . . ?
C16 C6 C7 120.82(15) . . ?
C6 C7 H7 118.5 . . ?
C8 C7 C6 123.06(14) . . ?
C8 C7 H7 118.5 . . ?
C3 C8 C9 123.07(13) . . ?
C7 C8 C3 119.30(14) . . ?
C7 C8 C9 117.25(13) . . ?
C10 C9 C8 120.01(14) . . ?
C14 C9 C8 121.54(14) . . ?
C14 C9 C10 118.44(15) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.91(16) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.74(16) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.07(16) . . ?
C11 C12 C15 119.93(17) . . ?
C13 C12 C15 119.90(17) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.70(16) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 120.98(15) . . ?
C13 C14 H14 119.5 . . ?
F1 C15 F2 106.01(19) . . ?
F1 C15 C12 112.43(16) . . ?
F2 C15 C12 112.15(18) . . ?
F3 C15 F1 107.08(19) . . ?
F3 C15 F2 104.63(17) . . ?
F3 C15 C12 113.90(17) . . ?
C6 C16 H16 119.7 . . ?
C17 C16 C6 120.62(16) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.92(16) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.51(16) . . ?
C19 C18 H18 119.7 . . ?
C5 C19 H19 119.6 . . ?
C18 C19 C5 120.86(16) . . ?
C18 C19 H19 119.6 . . ?
C4 C20 H20 119.5 . . ?
C21 C20 C4 121.06(14) . . ?
C21 C20 H20 119.5 . . ?
C1 C21 H21 119.9 . . ?
C20 C21 C1 120.25(14) . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C2 118.72(14) . . ?
C23 C22 C27 119.11(14) . . ?
C27 C22 C2 122.10(14) . . ?
C22 C23 C24 118.96(14) . . ?
C22 C23 B1 119.15(14) . . ?
C24 C23 B1 121.48(14) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.40(15) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.02(15) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 119.47(14) . . ?
C31 C26 C25 121.25(15) . . ?
C31 C26 C27 119.19(15) . . ?
C26 C27 C22 118.56(14) . . ?
C28 C27 C22 123.11(14) . . ?
C28 C27 C26 118.20(14) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.96(15) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.41(16) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.10(15) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.77(16) . . ?
C30 C31 H31 119.6 . . ?
C33 C32 C37 118.77(16) . . ?
C33 C32 B1 121.02(15) . . ?
C37 C32 B1 120.11(16) . . ?
C32 C33 C40 121.42(15) . . ?
C34 C33 C32 119.55(17) . . ?
C34 C33 C40 119.02(16) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.72(18) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 C39 120.7(2) . . ?
C36 C35 C34 118.23(17) . . ?
C36 C35 C39 121.0(2) . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.47(18) . . ?
C37 C36 H36 119.3 . . ?
C32 C37 C38 120.23(16) . . ?
C36 C37 C32 120.25(17) . . ?
C36 C37 C38 119.51(17) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C40 H40A 109.5 . . ?
C33 C40 H40B 109.5 . . ?
C33 C40 H40C 109.5 . . ?
C33 C40 H40D 109.5 . . ?
C33 C40 H40E 109.5 . . ?
C33 C40 H40F 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40A C40 H40D 141.1 . . ?
H40A C40 H40E 56.3 . . ?
H40A C40 H40F 56.3 . . ?
H40B C40 H40C 109.5 . . ?
H40B C40 H40D 56.3 . . ?
H40B C40 H40E 141.1 . . ?
H40B C40 H40F 56.3 . . ?
H40C C40 H40D 56.3 . . ?
H40C C40 H40E 56.3 . . ?
H40C C40 H40F 141.1 . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
N1 B1 C23 114.42(14) . . ?
N1 B1 C32 119.43(15) . . ?
C23 B1 C32 126.01(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 164.12(14) . . . . ?
N1 C1 C2 C22 -12.9(2) . . . . ?
N1 C1 C21 C20 -179.38(15) . . . . ?
C1 N1 B1 C23 11.3(2) . . . . ?
C1 N1 B1 C32 -172.73(15) . . . . ?
C1 C2 C3 C4 22.1(2) . . . . ?
C1 C2 C3 C8 -152.70(14) . . . . ?
C1 C2 C22 C23 25.4(2) . . . . ?
C1 C2 C22 C27 -151.43(15) . . . . ?
C2 C1 C21 C20 0.9(2) . . . . ?
C2 C3 C4 C5 169.82(13) . . . . ?
C2 C3 C4 C20 -13.0(2) . . . . ?
C2 C3 C8 C7 -173.94(14) . . . . ?
C2 C3 C8 C9 13.3(2) . . . . ?
C2 C22 C23 C24 167.91(14) . . . . ?
C2 C22 C23 B1 -19.4(2) . . . . ?
C2 C22 C27 C26 -166.25(14) . . . . ?
C2 C22 C27 C28 18.1(2) . . . . ?
C3 C2 C22 C23 -151.46(15) . . . . ?
C3 C2 C22 C27 31.7(2) . . . . ?
C3 C4 C5 C6 8.3(2) . . . . ?
C3 C4 C5 C19 -170.39(14) . . . . ?
C3 C4 C20 C21 -2.4(2) . . . . ?
C3 C8 C9 C10 -140.54(15) . . . . ?
C3 C8 C9 C14 40.7(2) . . . . ?
C4 C3 C8 C7 11.3(2) . . . . ?
C4 C3 C8 C9 -161.48(14) . . . . ?
C4 C5 C6 C7 2.6(2) . . . . ?
C4 C5 C6 C16 179.69(14) . . . . ?
C4 C5 C19 C18 178.11(15) . . . . ?
C4 C20 C21 C1 8.7(2) . . . . ?
C5 C4 C20 C21 174.70(15) . . . . ?
C5 C6 C7 C8 -6.6(2) . . . . ?
C5 C6 C16 C17 2.3(2) . . . . ?
C6 C5 C19 C18 -0.6(2) . . . . ?
C6 C7 C8 C3 -0.5(2) . . . . ?
C6 C7 C8 C9 172.71(14) . . . . ?
C6 C16 C17 C18 -0.9(2) . . . . ?
C7 C6 C16 C17 179.32(15) . . . . ?
C7 C8 C9 C10 46.6(2) . . . . ?
C7 C8 C9 C14 -132.21(16) . . . . ?
C8 C3 C4 C5 -15.1(2) . . . . ?
C8 C3 C4 C20 162.02(14) . . . . ?
C8 C9 C10 C11 178.06(14) . . . . ?
C8 C9 C14 C13 -177.60(15) . . . . ?
C9 C10 C11 C12 -0.2(2) . . . . ?
C10 C9 C14 C13 3.6(2) . . . . ?
C10 C11 C12 C13 3.2(2) . . . . ?
C10 C11 C12 C15 -173.10(16) . . . . ?
C11 C12 C13 C14 -2.7(2) . . . . ?
C11 C12 C15 F1 89.9(2) . . . . ?
C11 C12 C15 F2 -150.78(18) . . . . ?
C11 C12 C15 F3 -32.2(3) . . . . ?
C12 C13 C14 C9 -0.7(2) . . . . ?
C13 C12 C15 F1 -86.5(2) . . . . ?
C13 C12 C15 F2 32.9(2) . . . . ?
C13 C12 C15 F3 151.50(18) . . . . ?
C14 C9 C10 C11 -3.1(2) . . . . ?
C15 C12 C13 C14 173.57(16) . . . . ?
C16 C6 C7 C8 176.34(15) . . . . ?
C16 C17 C18 C19 -1.3(3) . . . . ?
C17 C18 C19 C5 2.0(3) . . . . ?
C19 C5 C6 C7 -178.59(14) . . . . ?
C19 C5 C6 C16 -1.5(2) . . . . ?
C20 C4 C5 C6 -168.79(14) . . . . ?
C20 C4 C5 C19 12.5(2) . . . . ?
C21 C1 C2 C3 -16.2(2) . . . . ?
C21 C1 C2 C22 166.78(14) . . . . ?
C22 C2 C3 C4 -161.10(14) . . . . ?
C22 C2 C3 C8 24.2(2) . . . . ?
C22 C23 C24 C25 2.4(2) . . . . ?
C22 C23 B1 N1 1.7(2) . . . . ?
C22 C23 B1 C32 -173.87(15) . . . . ?
C22 C27 C28 C29 -179.79(15) . . . . ?
C23 C22 C27 C26 16.9(2) . . . . ?
C23 C22 C27 C28 -158.74(15) . . . . ?
C23 C24 C25 C26 8.7(2) . . . . ?
C24 C23 B1 N1 174.25(15) . . . . ?
C24 C23 B1 C32 -1.4(3) . . . . ?
C24 C25 C26 C27 -6.7(2) . . . . ?
C24 C25 C26 C31 170.03(16) . . . . ?
C25 C26 C27 C22 -6.0(2) . . . . ?
C25 C26 C27 C28 169.86(15) . . . . ?
C25 C26 C31 C30 -172.48(16) . . . . ?
C26 C27 C28 C29 4.5(2) . . . . ?
C27 C22 C23 C24 -15.2(2) . . . . ?
C27 C22 C23 B1 157.51(14) . . . . ?
C27 C26 C31 C30 4.2(2) . . . . ?
C27 C28 C29 C30 0.7(2) . . . . ?
C28 C29 C30 C31 -3.6(3) . . . . ?
C29 C30 C31 C26 1.1(3) . . . . ?
C31 C26 C27 C22 177.17(14) . . . . ?
C31 C26 C27 C28 -6.9(2) . . . . ?
C32 C33 C34 C35 -0.6(3) . . . . ?
C33 C32 C37 C36 0.5(3) . . . . ?
C33 C32 C37 C38 179.03(17) . . . . ?
C33 C32 B1 N1 -69.7(2) . . . . ?
C33 C32 B1 C23 105.7(2) . . . . ?
C33 C34 C35 C36 0.9(3) . . . . ?
C33 C34 C35 C39 -177.30(19) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
C35 C36 C37 C32 -0.1(3) . . . . ?
C35 C36 C37 C38 -178.67(18) . . . . ?
C37 C32 C33 C34 -0.2(2) . . . . ?
C37 C32 C33 C40 -179.54(17) . . . . ?
C37 C32 B1 N1 106.41(19) . . . . ?
C37 C32 B1 C23 -78.2(2) . . . . ?
C39 C35 C36 C37 177.65(19) . . . . ?
C40 C33 C34 C35 178.82(18) . . . . ?
B1 N1 C1 C2 -5.8(2) . . . . ?
B1 N1 C1 C21 174.52(15) . . . . ?
B1 C23 C24 C25 -170.15(15) . . . . ?
B1 C32 C33 C34 176.03(16) . . . . ?
B1 C32 C33 C40 -3.3(2) . . . . ?
B1 C32 C37 C36 -175.72(16) . . . . ?
B1 C32 C37 C38 2.8(3) . . . . ?

_smtbx_masks_special_details     ?

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.033 0.250 0.500 260.7 1.8 ?
2 -0.014 0.750 0.000 260.7 1.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_2300_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2506349'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
loop_
_audit_author_email
catherine.olguinellmeier@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-03-28
_diffrn_source_power             0.07
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-H1
 0.88 with sigma of 0.02
3. Others
 Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(1)
 Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C33(H33), C35(H35)
4.b Disordered Me refined as rotating group:
 C37(H37A,H37B,H37C,H37D,H37E,H37F)
4.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C39 H30 B N'
_chemical_formula_moiety         'C39 H30 B N'
_chemical_formula_weight         523.45
_chemical_melting_point          ?
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   37.971(2)
_cell_length_b                   37.971(2)
_cell_length_c                   10.0812(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12587.4(16)
_cell_formula_units_Z            18
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9122
_cell_measurement_theta_min      2.369
_cell_measurement_theta_max      30.493
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 'Crystalized from acetonitrile.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             4968
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9705
_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0920 before and 0.0425 after correction.
The Ratio of minimum to maximum transmission is 0.9752.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            119699
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_theta_min         2.113
_diffrn_reflns_theta_max         30.511
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8555
_reflns_number_gt                7497
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS 8.5.1.2 Release/2023-09-07 and APEX5 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0591P)²+14.0197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         8555
_refine_ls_number_parameters     377
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1099
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.17602(2) 0.39406(2) 0.83240(8) 0.01648(15) Uani 1 1 d D . . . .
H1 H 0.1805(4) 0.3795(4) 0.8938(12) 0.020 Uiso 1 1 d D U . . .
C1 C 0.19313(3) 0.39594(3) 0.70856(9) 0.01511(16) Uani 1 1 d . . . . .
C2 C 0.19293(3) 0.42240(3) 0.60988(9) 0.01406(16) Uani 1 1 d . . . . .
C3 C 0.20694(3) 0.41974(3) 0.48274(9) 0.01470(16) Uani 1 1 d . . . . .
H3 H 0.206338 0.436558 0.414037 0.018 Uiso 1 1 calc R U . . .
C4 C 0.22161(3) 0.39355(3) 0.45343(9) 0.01518(16) Uani 1 1 d . . . . .
C5 C 0.23402(3) 0.39046(3) 0.31636(9) 0.01615(16) Uani 1 1 d . . . . .
C6 C 0.26074(3) 0.42499(3) 0.24059(9) 0.01647(17) Uani 1 1 d . . . . .
C7 C 0.26986(3) 0.41992(3) 0.10954(10) 0.02088(18) Uani 1 1 d . . . . .
H7 H 0.287914 0.443084 0.058776 0.025 Uiso 1 1 calc R U . . .
C8 C 0.25289(3) 0.38157(3) 0.05323(10) 0.0241(2) Uani 1 1 d . . . . .
H8 H 0.258698 0.378600 -0.036392 0.029 Uiso 1 1 calc R U . . .
C9 C 0.22736(3) 0.34745(3) 0.12808(11) 0.0239(2) Uani 1 1 d . . . . .
H9 H 0.216136 0.321087 0.090227 0.029 Uiso 1 1 calc R U . . .
C10 C 0.21826(3) 0.35193(3) 0.25835(10) 0.02066(18) Uani 1 1 d . . . . .
H10 H 0.201035 0.328416 0.309083 0.025 Uiso 1 1 calc R U . . .
C11 C 0.27982(3) 0.46569(3) 0.29260(9) 0.01760(17) Uani 1 1 d . . . . .
C12 C 0.29727(3) 0.50076(3) 0.32685(9) 0.01835(17) Uani 1 1 d . . . . .
C13 C 0.31714(3) 0.54206(3) 0.37307(9) 0.01686(17) Uani 1 1 d . . . . .
C14 C 0.32559(3) 0.57416(3) 0.28639(9) 0.01896(18) Uani 1 1 d . . . . .
H14 H 0.318818 0.568802 0.195078 0.023 Uiso 1 1 calc R U . . .
C15 C 0.34387(3) 0.61386(3) 0.33362(10) 0.02096(19) Uani 1 1 d . . . . .
H15 H 0.349314 0.635459 0.274369 0.025 Uiso 1 1 calc R U . . .
C16 C 0.35423(3) 0.62220(3) 0.46653(11) 0.02246(19) Uani 1 1 d . . . . .
H16 H 0.366693 0.649380 0.498189 0.027 Uiso 1 1 calc R U . . .
C17 C 0.34627(4) 0.59059(3) 0.55306(11) 0.0258(2) Uani 1 1 d . . . . .
H17 H 0.353502 0.596185 0.643992 0.031 Uiso 1 1 calc R U . . .
C18 C 0.32777(3) 0.55082(3) 0.50693(10) 0.0237(2) Uani 1 1 d . . . . .
H18 H 0.322279 0.529349 0.566799 0.028 Uiso 1 1 calc R U . . .
C19 C 0.22217(3) 0.36839(3) 0.55429(10) 0.01719(17) Uani 1 1 d . . . . .
H19 H 0.232003 0.350272 0.536253 0.021 Uiso 1 1 calc R U . . .
C20 C 0.20843(3) 0.36994(3) 0.67994(9) 0.01684(17) Uani 1 1 d . . . . .
H20 H 0.209353 0.353130 0.748033 0.020 Uiso 1 1 calc R U . . .
C21 C 0.17372(3) 0.44706(3) 0.63758(9) 0.01388(15) Uani 1 1 d . . . . .
C22 C 0.17990(3) 0.48103(3) 0.55574(8) 0.01392(15) Uani 1 1 d . . . . .
C23 C 0.15214(3) 0.49588(3) 0.56867(9) 0.01550(16) Uani 1 1 d . . . . .
C24 C 0.15718(3) 0.52894(3) 0.48918(9) 0.01856(17) Uani 1 1 d . . . . .
H24 H 0.137770 0.537709 0.494588 0.022 Uiso 1 1 calc R U . . .
C25 C 0.18960(3) 0.54838(3) 0.40478(10) 0.02034(18) Uani 1 1 d . . . . .
H25 H 0.192335 0.570054 0.350452 0.024 Uiso 1 1 calc R U . . .
C26 C 0.21891(3) 0.53594(3) 0.39925(10) 0.01928(18) Uani 1 1 d . . . . .
H26 H 0.242231 0.550360 0.344596 0.023 Uiso 1 1 calc R U . . .
C27 C 0.21414(3) 0.50315(3) 0.47214(9) 0.01622(16) Uani 1 1 d . . . . .
H27 H 0.234153 0.495179 0.466319 0.019 Uiso 1 1 calc R U . . .
C28 C 0.12183(3) 0.48002(3) 0.66891(9) 0.01854(17) Uani 1 1 d . . . . .
H28 H 0.101878 0.488110 0.672698 0.022 Uiso 1 1 calc R U . . .
C29 C 0.12135(3) 0.45315(3) 0.75988(9) 0.01830(17) Uani 1 1 d . . . . .
H29 H 0.103364 0.445552 0.833424 0.022 Uiso 1 1 calc R U . . .
C30 C 0.14733(3) 0.43625(3) 0.74669(9) 0.01563(16) Uani 1 1 d . . . . .
C31 C 0.12868(3) 0.40318(3) 0.99763(9) 0.01597(16) Uani 1 1 d . . . . .
C32 C 0.15075(3) 0.42713(3) 1.10707(9) 0.01844(17) Uani 1 1 d . . . . .
C33 C 0.13178(3) 0.42113(3) 1.23011(10) 0.0233(2) Uani 1 1 d . . . . .
H33 H 0.146990 0.437409 1.303271 0.028 Uiso 1 1 calc R U . . .
C34 C 0.09112(4) 0.39190(3) 1.24831(10) 0.0244(2) Uani 1 1 d . . . . .
C35 C 0.06920(3) 0.36910(3) 1.13938(11) 0.0237(2) Uani 1 1 d . . . . .
H35 H 0.041238 0.349487 1.149823 0.028 Uiso 1 1 calc R U . . .
C36 C 0.08727(3) 0.37429(3) 1.01480(10) 0.01944(18) Uani 1 1 d . . . . .
C37 C 0.06198(3) 0.34810(4) 0.90109(12) 0.0283(2) Uani 1 1 d . . . . .
H37A H 0.070935 0.363730 0.818442 0.034 Uiso 0.587(16) 1 calc R U P . .
H37B H 0.033294 0.339375 0.916882 0.034 Uiso 0.587(16) 1 calc R U P . .
H37C H 0.065249 0.324150 0.893999 0.034 Uiso 0.587(16) 1 calc R U P . .
H37D H 0.042050 0.321106 0.934440 0.034 Uiso 0.413(16) 1 calc R U P . .
H37E H 0.079691 0.345462 0.836000 0.034 Uiso 0.413(16) 1 calc R U P . .
H37F H 0.047736 0.360687 0.858883 0.034 Uiso 0.413(16) 1 calc R U P . .
C38 C 0.07104(5) 0.38521(5) 1.38256(12) 0.0373(3) Uani 1 1 d . . . . .
H38A H 0.045331 0.385183 1.373288 0.056 Uiso 1 1 calc R U . . .
H38B H 0.089072 0.407105 1.442881 0.056 Uiso 1 1 calc R U . . .
H38C H 0.065691 0.359018 1.418572 0.056 Uiso 1 1 calc R U . . .
C39 C 0.19480(3) 0.45990(3) 1.09127(11) 0.0251(2) Uani 1 1 d . . . . .
H39A H 0.211680 0.447254 1.080657 0.038 Uiso 1 1 calc R U . . .
H39B H 0.203608 0.477322 1.170139 0.038 Uiso 1 1 calc R U . . .
H39C H 0.197649 0.476347 1.012770 0.038 Uiso 1 1 calc R U . . .
B1 B 0.15009(3) 0.40995(3) 0.85861(10) 0.01606(18) Uani 1 1 d . . . . .


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 H1 0.899(12) . ?
N1 C1 1.3928(12) . ?
N1 B1 1.4130(13) . ?
C1 C2 1.4168(12) . ?
C1 C20 1.4028(12) . ?
C2 C3 1.4105(12) . ?
C2 C21 1.4730(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.3933(12) . ?
C4 C5 1.4833(13) . ?
C4 C19 1.4025(13) . ?
C5 C6 1.4148(13) . ?
C5 C10 1.4019(13) . ?
C6 C7 1.4033(13) . ?
C6 C11 1.4381(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.3855(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.3899(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.3899(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.2039(14) . ?
C12 C13 1.4362(13) . ?
C13 C14 1.4003(13) . ?
C13 C18 1.4002(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.3910(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.3877(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.3894(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.3889(15) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.3825(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.4480(12) . ?
C21 C30 1.4041(12) . ?
C22 C23 1.4283(12) . ?
C22 C27 1.4192(12) . ?
C23 C24 1.4192(13) . ?
C23 C28 1.4195(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.3696(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.4109(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.3775(13) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.3653(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.4264(13) . ?
C30 B1 1.5449(13) . ?
C31 C32 1.4089(13) . ?
C31 C36 1.4073(13) . ?
C31 B1 1.5756(13) . ?
C32 C33 1.3948(14) . ?
C32 C39 1.5132(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.3913(16) . ?
C34 C35 1.3883(16) . ?
C34 C38 1.5113(15) . ?
C35 H35 0.9500 . ?
C35 C36 1.3970(14) . ?
C36 C37 1.5068(15) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 H37D 0.9800 . ?
C37 H37E 0.9800 . ?
C37 H37F 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 . ?

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
C1 N1 H1 115.0(9) . . ?
C1 N1 B1 123.54(8) . . ?
B1 N1 H1 121.1(9) . . ?
N1 C1 C2 119.86(8) . . ?
N1 C1 C20 119.67(8) . . ?
C20 C1 C2 120.37(8) . . ?
C1 C2 C21 119.85(8) . . ?
C3 C2 C1 116.82(8) . . ?
C3 C2 C21 122.83(8) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 122.93(8) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 120.67(8) . . ?
C3 C4 C19 118.69(8) . . ?
C19 C4 C5 120.53(8) . . ?
C6 C5 C4 122.59(8) . . ?
C10 C5 C4 118.98(8) . . ?
C10 C5 C6 118.43(9) . . ?
C5 C6 C11 122.79(8) . . ?
C7 C6 C5 119.54(9) . . ?
C7 C6 C11 117.67(9) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.86(9) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.89(9) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 119.94(9) . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 119.4 . . ?
C9 C10 C5 121.29(9) . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C6 174.95(10) . . ?
C11 C12 C13 177.51(11) . . ?
C14 C13 C12 120.97(9) . . ?
C18 C13 C12 120.25(9) . . ?
C18 C13 C14 118.77(9) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.18(9) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.58(9) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.65(9) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.15(10) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.67(9) . . ?
C17 C18 H18 119.7 . . ?
C4 C19 H19 120.0 . . ?
C20 C19 C4 120.04(8) . . ?
C20 C19 H19 120.0 . . ?
C1 C20 H20 119.5 . . ?
C19 C20 C1 121.09(8) . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C2 123.16(8) . . ?
C30 C21 C2 118.07(8) . . ?
C30 C21 C22 118.74(8) . . ?
C23 C22 C21 118.47(8) . . ?
C27 C22 C21 123.91(8) . . ?
C27 C22 C23 117.34(8) . . ?
C24 C23 C22 119.85(8) . . ?
C24 C23 C28 119.96(8) . . ?
C28 C23 C22 119.95(8) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.00(9) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.40(9) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.81(9) . . ?
C27 C26 H26 119.6 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.28(8) . . ?
C26 C27 H27 119.4 . . ?
C23 C28 H28 120.0 . . ?
C29 C28 C23 120.01(8) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.32(8) . . ?
C30 C29 H29 119.3 . . ?
C21 C30 C29 119.63(8) . . ?
C21 C30 B1 119.46(8) . . ?
C29 C30 B1 120.57(8) . . ?
C32 C31 B1 119.95(8) . . ?
C36 C31 C32 118.62(8) . . ?
C36 C31 B1 121.40(8) . . ?
C31 C32 C39 120.31(9) . . ?
C33 C32 C31 119.93(9) . . ?
C33 C32 C39 119.75(9) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.61(10) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C38 121.17(11) . . ?
C35 C34 C33 118.25(9) . . ?
C35 C34 C38 120.59(11) . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.61(10) . . ?
C36 C35 H35 119.2 . . ?
C31 C36 C37 121.05(9) . . ?
C35 C36 C31 119.93(9) . . ?
C35 C36 C37 119.00(9) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
C36 C37 H37D 109.5 . . ?
C36 C37 H37E 109.5 . . ?
C36 C37 H37F 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37A C37 H37D 141.1 . . ?
H37A C37 H37E 56.3 . . ?
H37A C37 H37F 56.3 . . ?
H37B C37 H37C 109.5 . . ?
H37B C37 H37D 56.3 . . ?
H37B C37 H37E 141.1 . . ?
H37B C37 H37F 56.3 . . ?
H37C C37 H37D 56.3 . . ?
H37C C37 H37E 56.3 . . ?
H37C C37 H37F 141.1 . . ?
H37D C37 H37E 109.5 . . ?
H37D C37 H37F 109.5 . . ?
H37E C37 H37F 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 B1 C30 115.25(8) . . ?
N1 B1 C31 120.64(8) . . ?
C30 B1 C31 123.96(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -173.67(8) . . . . ?
N1 C1 C2 C21 -1.52(13) . . . . ?
N1 C1 C20 C19 174.00(8) . . . . ?
C1 N1 B1 C30 -9.86(13) . . . . ?
C1 N1 B1 C31 174.37(8) . . . . ?
C1 C2 C3 C4 -1.91(13) . . . . ?
C1 C2 C21 C22 165.74(8) . . . . ?
C1 C2 C21 C30 -16.03(12) . . . . ?
C2 C1 C20 C19 -2.45(14) . . . . ?
C2 C3 C4 C5 176.88(8) . . . . ?
C2 C3 C4 C19 0.61(13) . . . . ?
C2 C21 C22 C23 163.38(8) . . . . ?
C2 C21 C22 C27 -22.90(13) . . . . ?
C2 C21 C30 C29 -166.07(8) . . . . ?
C2 C21 C30 B1 20.55(12) . . . . ?
C3 C2 C21 C22 -22.60(13) . . . . ?
C3 C2 C21 C30 155.64(8) . . . . ?
C3 C4 C5 C6 50.15(13) . . . . ?
C3 C4 C5 C10 -128.86(10) . . . . ?
C3 C4 C19 C20 -0.15(13) . . . . ?
C4 C5 C6 C7 -177.39(8) . . . . ?
C4 C5 C6 C11 3.56(14) . . . . ?
C4 C5 C10 C9 176.90(9) . . . . ?
C4 C19 C20 C1 1.08(14) . . . . ?
C5 C4 C19 C20 -176.42(8) . . . . ?
C5 C6 C7 C8 0.32(14) . . . . ?
C6 C5 C10 C9 -2.16(14) . . . . ?
C6 C7 C8 C9 -1.80(15) . . . . ?
C7 C8 C9 C10 1.29(16) . . . . ?
C8 C9 C10 C5 0.72(15) . . . . ?
C10 C5 C6 C7 1.63(13) . . . . ?
C10 C5 C6 C11 -177.41(9) . . . . ?
C11 C6 C7 C8 179.41(9) . . . . ?
C12 C13 C14 C15 178.28(9) . . . . ?
C12 C13 C18 C17 -178.72(10) . . . . ?
C13 C14 C15 C16 0.50(15) . . . . ?
C14 C13 C18 C17 0.15(15) . . . . ?
C14 C15 C16 C17 0.04(15) . . . . ?
C15 C16 C17 C18 -0.48(16) . . . . ?
C16 C17 C18 C13 0.39(17) . . . . ?
C18 C13 C14 C15 -0.59(14) . . . . ?
C19 C4 C5 C6 -133.65(9) . . . . ?
C19 C4 C5 C10 47.33(12) . . . . ?
C20 C1 C2 C3 2.77(13) . . . . ?
C20 C1 C2 C21 174.93(8) . . . . ?
C21 C2 C3 C4 -173.81(8) . . . . ?
C21 C22 C23 C24 -179.53(8) . . . . ?
C21 C22 C23 C28 6.09(13) . . . . ?
C21 C22 C27 C26 -178.18(9) . . . . ?
C21 C30 B1 N1 -8.30(13) . . . . ?
C21 C30 B1 C31 167.31(9) . . . . ?
C22 C21 C30 C29 12.25(13) . . . . ?
C22 C21 C30 B1 -161.13(8) . . . . ?
C22 C23 C24 C25 -3.49(14) . . . . ?
C22 C23 C28 C29 5.53(14) . . . . ?
C23 C22 C27 C26 -4.39(13) . . . . ?
C23 C24 C25 C26 -1.52(15) . . . . ?
C23 C28 C29 C30 -8.46(15) . . . . ?
C24 C23 C28 C29 -168.84(9) . . . . ?
C24 C25 C26 C27 3.56(15) . . . . ?
C25 C26 C27 C22 -0.51(15) . . . . ?
C27 C22 C23 C24 6.33(13) . . . . ?
C27 C22 C23 C28 -168.05(8) . . . . ?
C28 C23 C24 C25 170.88(9) . . . . ?
C28 C29 C30 C21 -0.58(14) . . . . ?
C28 C29 C30 B1 172.72(9) . . . . ?
C29 C30 B1 N1 178.38(9) . . . . ?
C29 C30 B1 C31 -6.01(14) . . . . ?
C30 C21 C22 C23 -14.85(12) . . . . ?
C30 C21 C22 C27 158.88(9) . . . . ?
C31 C32 C33 C34 -0.19(15) . . . . ?
C32 C31 C36 C35 -1.74(14) . . . . ?
C32 C31 C36 C37 179.36(9) . . . . ?
C32 C31 B1 N1 78.47(12) . . . . ?
C32 C31 B1 C30 -96.91(11) . . . . ?
C32 C33 C34 C35 -1.47(15) . . . . ?
C32 C33 C34 C38 179.04(10) . . . . ?
C33 C34 C35 C36 1.53(15) . . . . ?
C34 C35 C36 C31 0.07(15) . . . . ?
C34 C35 C36 C37 179.00(10) . . . . ?
C36 C31 C32 C33 1.79(14) . . . . ?
C36 C31 C32 C39 -177.10(9) . . . . ?
C36 C31 B1 N1 -103.38(11) . . . . ?
C36 C31 B1 C30 81.23(12) . . . . ?
C38 C34 C35 C36 -178.98(10) . . . . ?
C39 C32 C33 C34 178.71(9) . . . . ?
B1 N1 C1 C2 14.86(13) . . . . ?
B1 N1 C1 C20 -161.61(9) . . . . ?
B1 C31 C32 C33 179.99(9) . . . . ?
B1 C31 C32 C39 1.09(13) . . . . ?
B1 C31 C36 C35 -179.91(9) . . . . ?
B1 C31 C36 C37 1.19(14) . . . . ?

####################################################################### 
# 
# 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_2221_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2506358'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
loop_
_audit_author_email
catherine.olguinellmeier@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V132 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_diffrn_special_details          ?
_audit_creation_date             2024-02-01
_diffrn_source_power             0.07
_exptl_crystal_colour_primary    colourless
_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:
 C2(H2), C3(H3), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C19(H19), C21(H21), C2'(H2'), C3'(H3'), C6'(H6'), C9'(H9'),
 C10'(H10'), C12'(H12'), C13'(H13'), C14'(H14'), C15'(H15'), C19'(H19'),
 C21'(H21')
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C23'(H23D,H23E,H23F), C24'(H24D,H24E,H24F), C25'(H25D,H25E,H25F),
 C26'(H26D,H26E,H26F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C26 H23 B Br N'
_chemical_formula_moiety         'C26 H23 B Br N'
_chemical_formula_weight         440.17
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.0992(19)
_cell_length_b                   15.892(3)
_cell_length_c                   16.165(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.065(5)
_cell_angle_gamma                90
_cell_volume                     4133.3(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.171
_cell_measurement_theta_max      29.398
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 'from a solution in dichloromethane.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    2.001
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8030
_exptl_absorpt_correction_T_max  0.9243
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0848 before and 0.0462 after correction.
The Ratio of minimum to maximum transmission is 0.8688.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.738
_shelx_estimated_absorpt_T_max   0.891
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            91001
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_theta_min         2.172
_diffrn_reflns_theta_max         30.548
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12614
_reflns_number_gt                10048
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS 8.5.1.2 Release/2023-09-07 and APEX5 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
'The high residual density peak beyond C14 is an alternative Br1 position. This disorder was observed even more pronounced in the non-methylated compound (N1 with H), where a 50:50 disorder was found. In this case, the minor part refines to around 1 % occupancy, which was found to be neglectable and thus the modle was kept as is.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+6.5853P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12614
_refine_ls_number_parameters     531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Br Br -0.2901 2.4595 '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'

_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_
_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
Br1 Br 0.71972(2) 0.66792(2) 0.38983(2) 0.01447(5) Uani 1 1 d . . . . .
N1 N 0.34988(12) 0.62852(13) 0.45408(12) 0.0159(4) Uani 1 1 d . . . . .
C1 C 0.60465(14) 0.64604(15) 0.41813(15) 0.0162(4) Uani 1 1 d . . . . .
C2 C 0.57195(15) 0.68690(16) 0.48534(15) 0.0186(5) Uani 1 1 d . . . . .
H2 H 0.606435 0.719975 0.521486 0.022 Uiso 1 1 calc R U . . .
C3 C 0.48786(15) 0.67843(15) 0.49862(14) 0.0175(4) Uani 1 1 d . . . . .
H3 H 0.464238 0.708161 0.543010 0.021 Uiso 1 1 calc R U . . .
C4 C 0.43661(14) 0.62677(14) 0.44781(14) 0.0149(4) Uani 1 1 d . . . . .
C5 C 0.47345(14) 0.57579(14) 0.38684(14) 0.0136(4) Uani 1 1 d . . . . .
C6 C 0.55744(14) 0.59154(15) 0.36996(14) 0.0159(4) Uani 1 1 d . . . . .
H6 H 0.581760 0.564043 0.324600 0.019 Uiso 1 1 calc R U . . .
C7 C 0.42309(14) 0.51573(14) 0.33752(14) 0.0145(4) Uani 1 1 d . . . . .
C8 C 0.33717(15) 0.52749(15) 0.33392(14) 0.0160(4) Uani 1 1 d . . . . .
C9 C 0.28731(15) 0.48045(16) 0.27592(14) 0.0179(4) Uani 1 1 d . . . . .
H9 H 0.228804 0.488522 0.273396 0.021 Uiso 1 1 calc R U . . .
C10 C 0.32207(16) 0.42418(16) 0.22409(15) 0.0200(5) Uani 1 1 d . . . . .
H10 H 0.288347 0.397136 0.182635 0.024 Uiso 1 1 calc R U . . .
C11 C 0.40824(15) 0.40542(15) 0.23129(14) 0.0176(5) Uani 1 1 d . . . . .
C12 C 0.44314(17) 0.34250(16) 0.18083(16) 0.0217(5) Uani 1 1 d . . . . .
H12 H 0.409700 0.317024 0.138174 0.026 Uiso 1 1 calc R U . . .
C13 C 0.52383(17) 0.31803(16) 0.19254(17) 0.0242(5) Uani 1 1 d . . . . .
H13 H 0.546668 0.276663 0.157535 0.029 Uiso 1 1 calc R U . . .
C14 C 0.57303(16) 0.35420(16) 0.25655(16) 0.0214(5) Uani 1 1 d . . . . .
H14 H 0.628410 0.335155 0.266622 0.026 Uiso 1 1 calc R U . . .
C15 C 0.54152(15) 0.41712(15) 0.30482(15) 0.0184(5) Uani 1 1 d . . . . .
H15 H 0.575568 0.440478 0.348208 0.022 Uiso 1 1 calc R U . . .
C16 C 0.45957(14) 0.44790(15) 0.29137(14) 0.0153(4) Uani 1 1 d . . . . .
C17 C 0.19995(14) 0.60775(15) 0.38882(14) 0.0165(4) Uani 1 1 d . . . . .
C18 C 0.17163(15) 0.68206(15) 0.34967(15) 0.0184(5) Uani 1 1 d . . . . .
C19 C 0.08692(15) 0.69744(16) 0.33907(16) 0.0202(5) Uani 1 1 d . . . . .
H19 H 0.068706 0.747660 0.312193 0.024 Uiso 1 1 calc R U . . .
C20 C 0.02849(15) 0.64106(17) 0.36689(16) 0.0209(5) Uani 1 1 d . . . . .
C21 C 0.05627(15) 0.56794(16) 0.40642(15) 0.0197(5) Uani 1 1 d . . . . .
H21 H 0.016811 0.529027 0.426172 0.024 Uiso 1 1 calc R U . . .
C22 C 0.14085(15) 0.55068(16) 0.41758(14) 0.0180(5) Uani 1 1 d . . . . .
C23 C 0.16907(17) 0.47185(17) 0.46196(17) 0.0239(5) Uani 1 1 d . . . . .
H23A H 0.120461 0.438602 0.476540 0.036 Uiso 1 1 calc R U . . .
H23B H 0.201130 0.486997 0.512463 0.036 Uiso 1 1 calc R U . . .
H23C H 0.203983 0.438644 0.425772 0.036 Uiso 1 1 calc R U . . .
C24 C -0.06329(16) 0.65833(19) 0.3551(2) 0.0306(6) Uani 1 1 d . . . . .
H24A H -0.082799 0.689680 0.402869 0.046 Uiso 1 1 calc R U . . .
H24B H -0.093468 0.604917 0.350107 0.046 Uiso 1 1 calc R U . . .
H24C H -0.073239 0.691621 0.304690 0.046 Uiso 1 1 calc R U . . .
C25 C 0.23319(17) 0.74570(18) 0.3189(2) 0.0296(6) Uani 1 1 d . . . . .
H25A H 0.203937 0.787121 0.283676 0.044 Uiso 1 1 calc R U . . .
H25B H 0.275180 0.716851 0.286897 0.044 Uiso 1 1 calc R U . . .
H25C H 0.260344 0.774368 0.366273 0.044 Uiso 1 1 calc R U . . .
C26 C 0.31652(16) 0.68469(16) 0.51646(15) 0.0205(5) Uani 1 1 d . . . . .
H26A H 0.337349 0.667383 0.571580 0.031 Uiso 1 1 calc R U . . .
H26B H 0.255679 0.681755 0.513931 0.031 Uiso 1 1 calc R U . . .
H26C H 0.334193 0.742541 0.505655 0.031 Uiso 1 1 calc R U . . .
B1 B 0.29589(16) 0.58891(17) 0.39449(16) 0.0162(5) Uani 1 1 d . . . . .
Br1' Br 1.20700(2) 0.85907(2) 0.61413(2) 0.01984(6) Uani 1 1 d . . . . .
N1' N 0.83622(13) 0.92089(14) 0.54872(12) 0.0193(4) Uani 1 1 d . . . . .
C1' C 1.09169(15) 0.88748(16) 0.58791(16) 0.0195(5) Uani 1 1 d . . . . .
C2' C 1.05501(16) 0.86374(16) 0.51268(15) 0.0213(5) Uani 1 1 d . . . . .
H2' H 1.087041 0.838371 0.471219 0.026 Uiso 1 1 calc R U . . .
C3' C 0.97116(16) 0.87765(16) 0.49917(15) 0.0207(5) Uani 1 1 d . . . . .
H3' H 0.945182 0.859568 0.448553 0.025 Uiso 1 1 calc R U . . .
C4' C 0.92298(15) 0.91790(15) 0.55828(14) 0.0177(5) Uani 1 1 d . . . . .
C5' C 0.96317(15) 0.95125(15) 0.63064(14) 0.0161(4) Uani 1 1 d . . . . .
C6' C 1.04739(15) 0.93055(15) 0.64601(15) 0.0171(4) Uani 1 1 d . . . . .
H6' H 1.074078 0.946417 0.697015 0.020 Uiso 1 1 calc R U . . .
C7' C 0.91617(15) 0.99976(15) 0.69038(14) 0.0153(4) Uani 1 1 d . . . . .
C8' C 0.83012(15) 0.98642(15) 0.69009(14) 0.0165(4) Uani 1 1 d . . . . .
C9' C 0.78378(15) 1.02015(16) 0.75570(15) 0.0190(5) Uani 1 1 d . . . . .
H9' H 0.725765 1.009513 0.756798 0.023 Uiso 1 1 calc R U . . .
C10' C 0.82081(16) 1.06740(16) 0.81703(15) 0.0197(5) Uani 1 1 d . . . . .
H10' H 0.789842 1.084341 0.863097 0.024 Uiso 1 1 calc R U . . .
C11' C 0.90505(15) 1.09127(16) 0.81233(15) 0.0188(5) Uani 1 1 d . . . . .
C12' C 0.94106(18) 1.14972(17) 0.86995(16) 0.0245(5) Uani 1 1 d . . . . .
H12' H 0.909243 1.169145 0.914487 0.029 Uiso 1 1 calc R U . A 1
C13' C 1.02044(18) 1.17846(18) 0.86250(18) 0.0268(6) Uani 1 1 d . . . B 1
H13' H 1.043720 1.216952 0.901869 0.032 Uiso 1 1 calc R U . B 1
C14' C 1.06743(17) 1.15062(17) 0.79611(17) 0.0234(5) Uani 1 1 d . . . B 1
H14' H 1.121863 1.172118 0.789562 0.028 Uiso 1 1 calc R U . B 1
C15' C 1.03528(16) 1.09255(16) 0.74059(15) 0.0202(5) Uani 1 1 d . . . B 1
H15' H 1.068189 1.074526 0.696308 0.024 Uiso 1 1 calc R U . B 1
C16' C 0.95412(14) 1.05883(15) 0.74774(14) 0.0162(4) Uani 1 1 d . . . . .
C17' C 0.68990(15) 0.92156(16) 0.61618(15) 0.0182(5) Uani 1 1 d . . . . .
C18' C 0.66614(15) 0.84189(16) 0.64520(15) 0.0183(5) Uani 1 1 d . . . . .
C19' C 0.58237(15) 0.82449(16) 0.65663(14) 0.0183(5) Uani 1 1 d . . . . .
H19' H 0.566995 0.770939 0.677228 0.022 Uiso 1 1 calc R U . . .
C20' C 0.52085(15) 0.88393(16) 0.63849(15) 0.0185(5) Uani 1 1 d . . . . .
C21' C 0.54438(15) 0.96084(16) 0.60634(15) 0.0198(5) Uani 1 1 d . . . . .
H21' H 0.502919 1.001189 0.591536 0.024 Uiso 1 1 calc R U . . .
C22' C 0.62802(15) 0.98017(16) 0.59528(15) 0.0190(5) Uani 1 1 d . . . . .
C23' C 0.65114(18) 1.06523(18) 0.56121(19) 0.0293(6) Uani 1 1 d . . . . .
H23D H 0.600487 1.097280 0.547513 0.044 Uiso 1 1 calc R U . . .
H23E H 0.682978 1.057639 0.511211 0.044 Uiso 1 1 calc R U . . .
H23F H 0.684948 1.095941 0.602819 0.044 Uiso 1 1 calc R U . . .
C24' C 0.43107(15) 0.86544(17) 0.65394(17) 0.0224(5) Uani 1 1 d . . . . .
H24D H 0.399747 0.918277 0.654947 0.034 Uiso 1 1 calc R U . . .
H24E H 0.426931 0.836706 0.707279 0.034 Uiso 1 1 calc R U . . .
H24F H 0.408067 0.829280 0.609674 0.034 Uiso 1 1 calc R U . . .
C25' C 0.73116(16) 0.77538(17) 0.66334(18) 0.0250(5) Uani 1 1 d . . . . .
H25D H 0.705709 0.727626 0.691229 0.037 Uiso 1 1 calc R U . . .
H25E H 0.775630 0.799029 0.699231 0.037 Uiso 1 1 calc R U . . .
H25F H 0.754365 0.756298 0.611359 0.037 Uiso 1 1 calc R U . . .
C26' C 0.79887(18) 0.8918(2) 0.46989(17) 0.0296(6) Uani 1 1 d . . . . .
H26D H 0.821242 0.924620 0.424464 0.044 Uiso 1 1 calc R U . . .
H26E H 0.738444 0.899111 0.470288 0.044 Uiso 1 1 calc R U . . .
H26F H 0.811922 0.832128 0.462157 0.044 Uiso 1 1 calc R U . . .
B1' B 0.78624(17) 0.94233(18) 0.61610(17) 0.0186(5) Uani 1 1 d . . . . .


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
Br1 C1 1.955(2) . ?
N1 C4 1.404(3) . ?
N1 C26 1.463(3) . ?
N1 B1 1.421(3) . ?
C1 C2 1.386(3) . ?
C1 C6 1.375(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.407(3) . ?
C4 C5 1.422(3) . ?
C5 C6 1.411(3) . ?
C5 C7 1.469(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(3) . ?
C7 C16 1.448(3) . ?
C8 C9 1.424(3) . ?
C8 B1 1.549(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.360(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.420(3) . ?
C11 C12 1.419(3) . ?
C11 C16 1.423(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.363(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.403(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.416(3) . ?
C17 C18 1.408(3) . ?
C17 C22 1.406(3) . ?
C17 B1 1.573(3) . ?
C18 C19 1.390(3) . ?
C18 C25 1.513(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(4) . ?
C20 C21 1.392(4) . ?
C20 C24 1.508(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(3) . ?
C22 C23 1.506(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Br1' C1' 1.942(2) . ?
N1' C4' 1.401(3) . ?
N1' C26' 1.464(3) . ?
N1' B1' 1.419(3) . ?
C1' C2' 1.385(4) . ?
C1' C6' 1.381(3) . ?
C2' H2' 0.9500 . ?
C2' C3' 1.378(4) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.406(3) . ?
C4' C5' 1.419(3) . ?
C5' C6' 1.409(3) . ?
C5' C7' 1.467(3) . ?
C6' H6' 0.9500 . ?
C7' C8' 1.401(3) . ?
C7' C16' 1.440(3) . ?
C8' C9' 1.423(3) . ?
C8' B1' 1.536(4) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.364(4) . ?
C10' H10' 0.9500 . ?
C10' C11' 1.413(3) . ?
C11' C12' 1.424(4) . ?
C11' C16' 1.428(3) . ?
C12' H12' 0.9500 . ?
C12' C13' 1.367(4) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.406(4) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.375(4) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.421(3) . ?
C17' C18' 1.408(3) . ?
C17' C22' 1.397(4) . ?
C17' B1' 1.586(4) . ?
C18' C19' 1.395(3) . ?
C18' C25' 1.509(4) . ?
C19' H19' 0.9500 . ?
C19' C20' 1.392(4) . ?
C20' C21' 1.386(4) . ?
C20' C24' 1.505(3) . ?
C21' H21' 0.9500 . ?
C21' C22' 1.399(3) . ?
C22' C23' 1.511(4) . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 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
C4 N1 C26 116.90(19) . . ?
C4 N1 B1 121.9(2) . . ?
B1 N1 C26 120.4(2) . . ?
C2 C1 Br1 119.34(18) . . ?
C6 C1 Br1 119.23(18) . . ?
C6 C1 C2 121.4(2) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(2) . . ?
C4 C3 H3 119.3 . . ?
N1 C4 C3 120.7(2) . . ?
N1 C4 C5 120.1(2) . . ?
C3 C4 C5 119.1(2) . . ?
C4 C5 C7 120.7(2) . . ?
C6 C5 C4 117.3(2) . . ?
C6 C5 C7 121.6(2) . . ?
C1 C6 C5 121.1(2) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C5 117.6(2) . . ?
C8 C7 C16 119.9(2) . . ?
C16 C7 C5 122.5(2) . . ?
C7 C8 C9 119.5(2) . . ?
C7 C8 B1 120.4(2) . . ?
C9 C8 B1 120.2(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(2) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.7(2) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C16 119.9(2) . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 C16 119.6(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(2) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(2) . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C7 118.0(2) . . ?
C15 C16 C7 124.8(2) . . ?
C15 C16 C11 117.1(2) . . ?
C18 C17 B1 119.2(2) . . ?
C22 C17 C18 118.5(2) . . ?
C22 C17 B1 122.2(2) . . ?
C17 C18 C25 120.2(2) . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 C25 119.6(2) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(2) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C21 118.6(2) . . ?
C19 C20 C24 121.0(2) . . ?
C21 C20 C24 120.5(2) . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(2) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C23 119.9(2) . . ?
C21 C22 C17 120.0(2) . . ?
C21 C22 C23 120.1(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 B1 C8 116.2(2) . . ?
N1 B1 C17 122.0(2) . . ?
C8 B1 C17 121.7(2) . . ?
C4' N1' C26' 117.5(2) . . ?
C4' N1' B1' 121.0(2) . . ?
B1' N1' C26' 121.2(2) . . ?
C2' C1' Br1' 120.14(18) . . ?
C6' C1' Br1' 118.66(19) . . ?
C6' C1' C2' 121.2(2) . . ?
C1' C2' H2' 120.7 . . ?
C3' C2' C1' 118.7(2) . . ?
C3' C2' H2' 120.7 . . ?
C2' C3' H3' 119.1 . . ?
C2' C3' C4' 121.8(2) . . ?
C4' C3' H3' 119.1 . . ?
N1' C4' C3' 120.9(2) . . ?
N1' C4' C5' 120.1(2) . . ?
C3' C4' C5' 118.9(2) . . ?
C4' C5' C7' 120.6(2) . . ?
C6' C5' C4' 117.7(2) . . ?
C6' C5' C7' 121.5(2) . . ?
C1' C6' C5' 120.9(2) . . ?
C1' C6' H6' 119.6 . . ?
C5' C6' H6' 119.6 . . ?
C8' C7' C5' 116.8(2) . . ?
C8' C7' C16' 119.8(2) . . ?
C16' C7' C5' 123.3(2) . . ?
C7' C8' C9' 119.0(2) . . ?
C7' C8' B1' 119.9(2) . . ?
C9' C8' B1' 120.9(2) . . ?
C8' C9' H9' 119.3 . . ?
C10' C9' C8' 121.5(2) . . ?
C10' C9' H9' 119.3 . . ?
C9' C10' H10' 119.9 . . ?
C9' C10' C11' 120.3(2) . . ?
C11' C10' H10' 119.9 . . ?
C10' C11' C12' 120.6(2) . . ?
C10' C11' C16' 120.0(2) . . ?
C12' C11' C16' 119.4(2) . . ?
C11' C12' H12' 119.3 . . ?
C13' C12' C11' 121.4(2) . . ?
C13' C12' H12' 119.3 . . ?
C12' C13' H13' 120.2 . . ?
C12' C13' C14' 119.5(2) . . ?
C14' C13' H13' 120.2 . . ?
C13' C14' H14' 119.7 . . ?
C15' C14' C13' 120.6(3) . . ?
C15' C14' H14' 119.7 . . ?
C14' C15' H15' 119.1 . . ?
C14' C15' C16' 121.7(2) . . ?
C16' C15' H15' 119.1 . . ?
C11' C16' C7' 118.2(2) . . ?
C15' C16' C7' 124.3(2) . . ?
C15' C16' C11' 117.2(2) . . ?
C18' C17' B1' 117.7(2) . . ?
C22' C17' C18' 118.7(2) . . ?
C22' C17' B1' 123.4(2) . . ?
C17' C18' C25' 120.0(2) . . ?
C19' C18' C17' 119.9(2) . . ?
C19' C18' C25' 120.2(2) . . ?
C18' C19' H19' 119.3 . . ?
C20' C19' C18' 121.4(2) . . ?
C20' C19' H19' 119.3 . . ?
C19' C20' C24' 120.9(2) . . ?
C21' C20' C19' 118.4(2) . . ?
C21' C20' C24' 120.8(2) . . ?
C20' C21' H21' 119.4 . . ?
C20' C21' C22' 121.3(2) . . ?
C22' C21' H21' 119.4 . . ?
C17' C22' C21' 120.3(2) . . ?
C17' C22' C23' 120.1(2) . . ?
C21' C22' C23' 119.6(2) . . ?
C22' C23' H23D 109.5 . . ?
C22' C23' H23E 109.5 . . ?
C22' C23' H23F 109.5 . . ?
H23D C23' H23E 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C20' C24' H24D 109.5 . . ?
C20' C24' H24E 109.5 . . ?
C20' C24' H24F 109.5 . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C18' C25' H25D 109.5 . . ?
C18' C25' H25E 109.5 . . ?
C18' C25' H25F 109.5 . . ?
H25D C25' H25E 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
N1' C26' H26D 109.5 . . ?
N1' C26' H26E 109.5 . . ?
N1' C26' H26F 109.5 . . ?
H26D C26' H26E 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
N1' B1' C8' 116.7(2) . . ?
N1' B1' C17' 122.2(2) . . ?
C8' B1' C17' 121.1(2) . . ?

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
Br1 C1 C2 C3 172.46(18) . . . . ?
Br1 C1 C6 C5 -178.21(17) . . . . ?
N1 C4 C5 C6 165.0(2) . . . . ?
N1 C4 C5 C7 -8.5(3) . . . . ?
C1 C2 C3 C4 2.8(4) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
C2 C3 C4 N1 -170.4(2) . . . . ?
C2 C3 C4 C5 6.3(4) . . . . ?
C3 C4 C5 C6 -11.7(3) . . . . ?
C3 C4 C5 C7 174.7(2) . . . . ?
C4 N1 B1 C8 13.2(3) . . . . ?
C4 N1 B1 C17 -165.4(2) . . . . ?
C4 C5 C6 C1 8.5(3) . . . . ?
C4 C5 C7 C8 18.8(3) . . . . ?
C4 C5 C7 C16 -163.2(2) . . . . ?
C5 C7 C8 C9 169.1(2) . . . . ?
C5 C7 C8 B1 -13.0(3) . . . . ?
C5 C7 C16 C11 -166.0(2) . . . . ?
C5 C7 C16 C15 17.9(4) . . . . ?
C6 C1 C2 C3 -6.4(4) . . . . ?
C6 C5 C7 C8 -154.5(2) . . . . ?
C6 C5 C7 C16 23.5(3) . . . . ?
C7 C5 C6 C1 -178.0(2) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C7 C8 B1 N1 -2.3(3) . . . . ?
C7 C8 B1 C17 176.3(2) . . . . ?
C8 C7 C16 C11 11.9(3) . . . . ?
C8 C7 C16 C15 -164.2(2) . . . . ?
C8 C9 C10 C11 5.5(4) . . . . ?
C9 C8 B1 N1 175.6(2) . . . . ?
C9 C8 B1 C17 -5.8(3) . . . . ?
C9 C10 C11 C12 175.7(2) . . . . ?
C9 C10 C11 C16 -2.2(4) . . . . ?
C10 C11 C12 C13 -173.5(2) . . . . ?
C10 C11 C16 C7 -6.4(3) . . . . ?
C10 C11 C16 C15 170.0(2) . . . . ?
C11 C12 C13 C14 1.3(4) . . . . ?
C12 C11 C16 C7 175.7(2) . . . . ?
C12 C11 C16 C15 -7.9(3) . . . . ?
C12 C13 C14 C15 -3.2(4) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C14 C15 C16 C7 -177.7(2) . . . . ?
C14 C15 C16 C11 6.1(3) . . . . ?
C16 C7 C8 C9 -8.9(3) . . . . ?
C16 C7 C8 B1 169.0(2) . . . . ?
C16 C11 C12 C13 4.4(4) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C18 C17 C22 C21 0.6(4) . . . . ?
C18 C17 C22 C23 -178.2(2) . . . . ?
C18 C17 B1 N1 78.7(3) . . . . ?
C18 C17 B1 C8 -99.9(3) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C18 C19 C20 C24 180.0(2) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C20 C21 C22 C17 0.1(4) . . . . ?
C20 C21 C22 C23 178.9(2) . . . . ?
C22 C17 C18 C19 -0.8(4) . . . . ?
C22 C17 C18 C25 179.1(2) . . . . ?
C22 C17 B1 N1 -104.8(3) . . . . ?
C22 C17 B1 C8 76.6(3) . . . . ?
C24 C20 C21 C22 179.7(2) . . . . ?
C25 C18 C19 C20 -179.5(2) . . . . ?
C26 N1 C4 C3 -1.3(3) . . . . ?
C26 N1 C4 C5 -178.0(2) . . . . ?
C26 N1 B1 C8 -177.2(2) . . . . ?
C26 N1 B1 C17 4.1(3) . . . . ?
B1 N1 C4 C3 168.6(2) . . . . ?
B1 N1 C4 C5 -8.1(3) . . . . ?
B1 C8 C9 C10 -177.8(2) . . . . ?
B1 C17 C18 C19 175.8(2) . . . . ?
B1 C17 C18 C25 -4.3(4) . . . . ?
B1 C17 C22 C21 -175.9(2) . . . . ?
B1 C17 C22 C23 5.3(4) . . . . ?
Br1' C1' C2' C3' 173.84(19) . . . . ?
Br1' C1' C6' C5' -178.81(18) . . . . ?
N1' C4' C5' C6' 166.2(2) . . . . ?
N1' C4' C5' C7' -8.8(3) . . . . ?
C1' C2' C3' C4' 2.4(4) . . . . ?
C2' C1' C6' C5' 0.4(4) . . . . ?
C2' C3' C4' N1' -170.9(2) . . . . ?
C2' C3' C4' C5' 5.4(4) . . . . ?
C3' C4' C5' C6' -10.0(3) . . . . ?
C3' C4' C5' C7' 174.9(2) . . . . ?
C4' N1' B1' C8' 17.5(4) . . . . ?
C4' N1' B1' C17' -162.0(2) . . . . ?
C4' C5' C6' C1' 7.3(4) . . . . ?
C4' C5' C7' C8' 22.4(3) . . . . ?
C4' C5' C7' C16' -157.6(2) . . . . ?
C5' C7' C8' C9' 169.1(2) . . . . ?
C5' C7' C8' B1' -15.9(3) . . . . ?
C5' C7' C16' C11' -169.2(2) . . . . ?
C5' C7' C16' C15' 16.2(4) . . . . ?
C6' C1' C2' C3' -5.3(4) . . . . ?
C6' C5' C7' C8' -152.5(2) . . . . ?
C6' C5' C7' C16' 27.5(3) . . . . ?
C7' C5' C6' C1' -177.6(2) . . . . ?
C7' C8' C9' C10' 2.3(4) . . . . ?
C7' C8' B1' N1' -3.1(4) . . . . ?
C7' C8' B1' C17' 176.4(2) . . . . ?
C8' C7' C16' C11' 10.7(3) . . . . ?
C8' C7' C16' C15' -163.9(2) . . . . ?
C8' C9' C10' C11' 6.5(4) . . . . ?
C9' C8' B1' N1' 171.8(2) . . . . ?
C9' C8' B1' C17' -8.7(4) . . . . ?
C9' C10' C11' C12' 171.5(2) . . . . ?
C9' C10' C11' C16' -6.4(4) . . . . ?
C10' C11' C12' C13' -174.9(3) . . . . ?
C10' C11' C16' C7' -2.1(3) . . . . ?
C10' C11' C16' C15' 172.9(2) . . . . ?
C11' C12' C13' C14' 0.7(4) . . . . ?
C12' C11' C16' C7' 179.9(2) . . . . ?
C12' C11' C16' C15' -5.1(3) . . . . ?
C12' C13' C14' C15' -2.4(4) . . . . ?
C13' C14' C15' C16' 0.2(4) . . . . ?
C14' C15' C16' C7' 178.2(2) . . . . ?
C14' C15' C16' C11' 3.5(4) . . . . ?
C16' C7' C8' C9' -10.9(3) . . . . ?
C16' C7' C8' B1' 164.1(2) . . . . ?
C16' C11' C12' C13' 3.1(4) . . . . ?
C17' C18' C19' C20' 1.2(4) . . . . ?
C18' C17' C22' C21' 2.6(4) . . . . ?
C18' C17' C22' C23' -177.9(2) . . . . ?
C18' C17' B1' N1' 87.0(3) . . . . ?
C18' C17' B1' C8' -92.5(3) . . . . ?
C18' C19' C20' C21' 1.8(4) . . . . ?
C18' C19' C20' C24' -177.8(2) . . . . ?
C19' C20' C21' C22' -2.5(4) . . . . ?
C20' C21' C22' C17' 0.4(4) . . . . ?
C20' C21' C22' C23' -179.1(2) . . . . ?
C22' C17' C18' C19' -3.3(4) . . . . ?
C22' C17' C18' C25' 176.3(2) . . . . ?
C22' C17' B1' N1' -98.2(3) . . . . ?
C22' C17' B1' C8' 82.3(3) . . . . ?
C24' C20' C21' C22' 177.0(2) . . . . ?
C25' C18' C19' C20' -178.4(2) . . . . ?
C26' N1' C4' C3' -8.7(4) . . . . ?
C26' N1' C4' C5' 175.1(2) . . . . ?
C26' N1' B1' C8' -169.7(2) . . . . ?
C26' N1' B1' C17' 10.8(4) . . . . ?
B1' N1' C4' C3' 164.4(2) . . . . ?
B1' N1' C4' C5' -11.8(4) . . . . ?
B1' C8' C9' C10' -172.7(2) . . . . ?
B1' C17' C18' C19' 171.7(2) . . . . ?
B1' C17' C18' C25' -8.7(3) . . . . ?
B1' C17' C22' C21' -172.2(2) . . . . ?
B1' C17' C22' C23' 7.3(4) . . . . ?

