# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_mo_20200927aL_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2506099'
loop_
_audit_author_name
_audit_author_address
'Yuan Maosen'
;Northwest Agriculture and Forest University
China
;
_audit_update_record             
;
2025-11-27 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_audit_creation_date             2020-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        cis-BB
_chemical_formula_moiety         'C62 H62 B2'
_chemical_formula_sum            'C62 H62 B2'
_chemical_formula_weight         828.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6197(4)
_cell_length_b                   15.3381(5)
_cell_length_c                   28.4986(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.5530(10)
_cell_angle_gamma                90
_cell_volume                     5008.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8593
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.199
_cell_measurement_theta_min      2.424
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0805 before and 0.0617 after correction. The Ratio of minimum to maximum transmission is 0.9072. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36040
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.265
_diffrn_reflns_theta_min         2.219
_diffrn_ambient_temperature      180.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6162
_reflns_number_total             10095
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.0178(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         10095
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0817P)²+0.9244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1919
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C30 \\sim C34: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23),
  C25(H25), C26(H26), C29(H29), C31(H31), C38(H38), C40(H40), C47(H47),
 C49(H49), C56(H56), C58(H58)
3.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9373(2) 0.28991(15) 0.41859(8) 0.0421(6) Uani 1 1 d . . . . .
H1 H 0.974089 0.342241 0.411125 0.050 Uiso 1 1 calc R . . . .
C2 C 0.9721(2) 0.21183(16) 0.40176(10) 0.0537(7) Uani 1 1 d . . . . .
H2 H 1.033010 0.210581 0.383294 0.064 Uiso 1 1 calc R . . . .
C3 C 0.9187(3) 0.13568(17) 0.41165(10) 0.0659(9) Uani 1 1 d . . . . .
H3 H 0.941027 0.081785 0.399407 0.079 Uiso 1 1 calc R . . . .
C4 C 0.8323(3) 0.13817(17) 0.43954(10) 0.0677(9) Uani 1 1 d . . . . .
H4 H 0.795053 0.085658 0.446433 0.081 Uiso 1 1 calc R . . . .
C5 C 0.7995(3) 0.21593(15) 0.45746(9) 0.0534(7) Uani 1 1 d . . . . .
H5 H 0.742181 0.216447 0.477653 0.064 Uiso 1 1 calc R . . . .
C6 C 0.8500(2) 0.29399(13) 0.44616(8) 0.0370(5) Uani 1 1 d . . . . .
C7 C 0.80838(19) 0.37872(14) 0.46276(8) 0.0354(5) Uani 1 1 d . . . . .
C8 C 0.78228(19) 0.44679(14) 0.43268(8) 0.0353(5) Uani 1 1 d . . . . .
C9 C 0.7763(2) 0.43666(14) 0.38032(8) 0.0386(6) Uani 1 1 d . . . . .
C10 C 0.7072(2) 0.37222(15) 0.35539(9) 0.0455(6) Uani 1 1 d . . . . .
H10 H 0.661933 0.335040 0.371824 0.055 Uiso 1 1 calc R . . . .
C11 C 0.7035(3) 0.36171(18) 0.30705(10) 0.0591(8) Uani 1 1 d . . . . .
H11 H 0.655717 0.317645 0.290426 0.071 Uiso 1 1 calc R . . . .
C12 C 0.7688(3) 0.4148(2) 0.28301(10) 0.0688(9) Uani 1 1 d . . . . .
H12 H 0.767391 0.406672 0.249866 0.083 Uiso 1 1 calc R . . . .
C13 C 0.8362(3) 0.4795(2) 0.30674(11) 0.0654(9) Uani 1 1 d . . . . .
H13 H 0.880409 0.516750 0.289907 0.079 Uiso 1 1 calc R . . . .
C14 C 0.8399(2) 0.49063(16) 0.35512(9) 0.0499(7) Uani 1 1 d . . . . .
H14 H 0.886637 0.535754 0.371278 0.060 Uiso 1 1 calc R . . . .
C15 C 0.75694(19) 0.53609(14) 0.44886(8) 0.0347(5) Uani 1 1 d . . . . .
C16 C 0.6744(2) 0.58800(14) 0.42031(8) 0.0392(6) Uani 1 1 d . . . . .
H16 H 0.632186 0.564667 0.391659 0.047 Uiso 1 1 calc R . . . .
C17 C 0.6534(2) 0.67274(15) 0.43311(8) 0.0405(6) Uani 1 1 d . . . . .
H17 H 0.599276 0.707302 0.412353 0.049 Uiso 1 1 calc R . . . .
C18 C 0.7097(2) 0.70875(14) 0.47586(8) 0.0390(6) Uani 1 1 d . . . . .
C19 C 0.7909(2) 0.65589(14) 0.50451(8) 0.0394(6) Uani 1 1 d . . . . .
H19 H 0.829601 0.677879 0.534134 0.047 Uiso 1 1 calc R . . . .
C20 C 0.8164(2) 0.57280(14) 0.49089(8) 0.0381(6) Uani 1 1 d . . . . .
H20 H 0.875249 0.539995 0.510357 0.046 Uiso 1 1 calc R . . . .
C21 C 0.7923(2) 0.38078(13) 0.51355(8) 0.0359(5) Uani 1 1 d . . . . .
C22 C 0.6827(2) 0.39652(14) 0.52503(8) 0.0392(6) Uani 1 1 d . . . . .
H22 H 0.618628 0.407874 0.500455 0.047 Uiso 1 1 calc R . . . .
C23 C 0.6660(2) 0.39581(16) 0.57212(8) 0.0440(6) Uani 1 1 d . . . . .
H23 H 0.589207 0.402481 0.578989 0.053 Uiso 1 1 calc R . . . .
C24 C 0.7585(2) 0.38561(15) 0.60958(8) 0.0402(6) Uani 1 1 d . . . . .
C25 C 0.8685(2) 0.37015(15) 0.59725(9) 0.0435(6) Uani 1 1 d . . . . .
H25 H 0.933916 0.363155 0.621815 0.052 Uiso 1 1 calc R . . . .
C26 C 0.8846(2) 0.36480(15) 0.55047(9) 0.0420(6) Uani 1 1 d . . . . .
H26 H 0.959220 0.350092 0.543346 0.050 Uiso 1 1 calc R . . . .
C27 C 0.6247(2) 0.34981(16) 0.67568(8) 0.0406(6) Uani 1 1 d . . . . .
C28 C 0.6040(2) 0.25956(16) 0.66874(8) 0.0449(6) Uani 1 1 d . . . . .
C29 C 0.5069(2) 0.22147(19) 0.68207(9) 0.0568(7) Uani 1 1 d . . . . .
H29 H 0.496214 0.160328 0.678187 0.068 Uiso 1 1 calc R . . . .
C30 C 0.4245(3) 0.2692(2) 0.70086(10) 0.0657(8) Uani 1 1 d . U . . .
C31 C 0.4430(2) 0.3577(2) 0.70658(10) 0.0580(7) Uani 1 1 d . . . . .
H31 H 0.386273 0.391913 0.718650 0.070 Uiso 1 1 calc R . . . .
C32 C 0.5416(2) 0.39856(17) 0.69529(9) 0.0474(6) Uani 1 1 d . . . . .
C33 C 0.5542(3) 0.49615(18) 0.70272(11) 0.0657(8) Uani 1 1 d . . . . .
H33A H 0.564000 0.524146 0.672727 0.099 Uiso 1 1 calc GR . . . .
H33B H 0.622643 0.508227 0.726934 0.099 Uiso 1 1 calc GR . . . .
H33C H 0.484155 0.519192 0.713320 0.099 Uiso 1 1 calc GR . . . .
C34 C 0.3176(3) 0.2257(3) 0.71433(15) 0.1091(14) Uani 1 1 d . U . . .
H34A H 0.250281 0.264778 0.706715 0.164 Uiso 1 1 calc GR . . . .
H34B H 0.331334 0.213135 0.748514 0.164 Uiso 1 1 calc GR . . . .
H34C H 0.301866 0.171235 0.696476 0.164 Uiso 1 1 calc GR . . . .
C35 C 0.6876(2) 0.20197(17) 0.64762(11) 0.0602(8) Uani 1 1 d . . . . .
H35A H 0.681047 0.214281 0.613542 0.090 Uiso 1 1 calc GR . . . .
H35B H 0.668318 0.140658 0.652140 0.090 Uiso 1 1 calc GR . . . .
H35C H 0.767548 0.213575 0.663481 0.090 Uiso 1 1 calc GR . . . .
C36 C 0.8196(2) 0.45177(15) 0.69917(8) 0.0409(6) Uani 1 1 d . . . . .
C37 C 0.8601(2) 0.42215(16) 0.74568(8) 0.0428(6) Uani 1 1 d . . . . .
C38 C 0.9196(2) 0.47850(18) 0.77920(9) 0.0516(7) Uani 1 1 d . . . . .
H38 H 0.947757 0.456953 0.810243 0.062 Uiso 1 1 calc R . . . .
C39 C 0.9397(2) 0.56481(18) 0.76927(10) 0.0518(7) Uani 1 1 d . . . . .
C40 C 0.9019(2) 0.59346(17) 0.72332(10) 0.0534(7) Uani 1 1 d . . . . .
H40 H 0.915459 0.652452 0.715676 0.064 Uiso 1 1 calc R . . . .
C41 C 0.8449(2) 0.53939(16) 0.68798(9) 0.0458(6) Uani 1 1 d . . . . .
C42 C 0.8418(3) 0.32993(17) 0.76070(10) 0.0599(8) Uani 1 1 d . . . . .
H42A H 0.760647 0.322422 0.765302 0.090 Uiso 1 1 calc GR . . . .
H42B H 0.894164 0.317530 0.790600 0.090 Uiso 1 1 calc GR . . . .
H42C H 0.858620 0.289702 0.735995 0.090 Uiso 1 1 calc GR . . . .
C43 C 0.8085(3) 0.57832(18) 0.63886(10) 0.0647(8) Uani 1 1 d . . . . .
H43A H 0.855090 0.552323 0.616798 0.097 Uiso 1 1 calc GR . . . .
H43B H 0.821313 0.641488 0.640318 0.097 Uiso 1 1 calc GR . . . .
H43C H 0.725642 0.566331 0.627725 0.097 Uiso 1 1 calc GR . . . .
C44 C 1.0021(3) 0.6252(2) 0.80668(11) 0.0744(9) Uani 1 1 d . . . . .
H44A H 1.077241 0.642280 0.798154 0.112 Uiso 1 1 calc GR . . . .
H44B H 1.015392 0.595294 0.837506 0.112 Uiso 1 1 calc GR . . . .
H44C H 0.954354 0.677239 0.808760 0.112 Uiso 1 1 calc GR . . . .
C45 C 0.7016(2) 0.83366(14) 0.54296(8) 0.0398(6) Uani 1 1 d . . . . .
C46 C 0.6488(2) 0.78492(15) 0.57579(9) 0.0426(6) Uani 1 1 d . . . . .
C47 C 0.6694(2) 0.80685(16) 0.62383(9) 0.0498(7) Uani 1 1 d . . . . .
H47 H 0.634125 0.772829 0.645415 0.060 Uiso 1 1 calc R . . . .
C48 C 0.7394(2) 0.87641(17) 0.64128(9) 0.0516(7) Uani 1 1 d . . . . .
C49 C 0.7872(2) 0.92575(16) 0.60907(9) 0.0490(7) Uani 1 1 d . . . . .
H49 H 0.833717 0.974772 0.620318 0.059 Uiso 1 1 calc R . . . .
C50 C 0.7702(2) 0.90680(15) 0.56088(9) 0.0434(6) Uani 1 1 d . . . . .
C51 C 0.5650(2) 0.71139(17) 0.56025(10) 0.0561(7) Uani 1 1 d . . . . .
H51A H 0.521280 0.724038 0.528521 0.084 Uiso 1 1 calc GR . . . .
H51B H 0.510474 0.705384 0.582869 0.084 Uiso 1 1 calc GR . . . .
H51C H 0.608655 0.656961 0.559250 0.084 Uiso 1 1 calc GR . . . .
C52 C 0.8277(3) 0.96561(17) 0.52919(10) 0.0584(7) Uani 1 1 d . . . . .
H52A H 0.887408 0.932804 0.516060 0.088 Uiso 1 1 calc GR . . . .
H52B H 0.864225 1.015004 0.547796 0.088 Uiso 1 1 calc GR . . . .
H52C H 0.768871 0.987221 0.503136 0.088 Uiso 1 1 calc GR . . . .
C53 C 0.7616(3) 0.8984(2) 0.69350(10) 0.0803(10) Uani 1 1 d . . . . .
H53A H 0.808066 0.951914 0.698582 0.120 Uiso 1 1 calc GR . . . .
H53B H 0.804091 0.850468 0.711342 0.120 Uiso 1 1 calc GR . . . .
H53C H 0.686904 0.907190 0.704550 0.120 Uiso 1 1 calc GR . . . .
C54 C 0.6582(2) 0.87227(14) 0.44670(8) 0.0400(6) Uani 1 1 d . . . . .
C55 C 0.7384(2) 0.88770(15) 0.41556(9) 0.0463(6) Uani 1 1 d . . . . .
C56 C 0.7133(3) 0.95052(16) 0.38018(9) 0.0525(7) Uani 1 1 d . . . . .
H56 H 0.768214 0.960856 0.359562 0.063 Uiso 1 1 calc R . . . .
C57 C 0.6117(3) 0.99819(16) 0.37396(9) 0.0546(7) Uani 1 1 d . . . . .
C58 C 0.5313(2) 0.98096(16) 0.40362(9) 0.0505(7) Uani 1 1 d . . . . .
H58 H 0.459934 1.012445 0.399341 0.061 Uiso 1 1 calc R . . . .
C59 C 0.5524(2) 0.91896(15) 0.43937(9) 0.0426(6) Uani 1 1 d . . . . .
C60 C 0.4603(2) 0.90033(17) 0.46972(9) 0.0522(7) Uani 1 1 d . . . . .
H60A H 0.393793 0.939563 0.460543 0.078 Uiso 1 1 calc GR . . . .
H60B H 0.493135 0.909626 0.503297 0.078 Uiso 1 1 calc GR . . . .
H60C H 0.434188 0.839737 0.465004 0.078 Uiso 1 1 calc GR . . . .
C61 C 0.8540(3) 0.84094(19) 0.42080(11) 0.0645(8) Uani 1 1 d . . . . .
H61A H 0.843780 0.785087 0.403929 0.097 Uiso 1 1 calc GR . . . .
H61B H 0.883315 0.830490 0.454600 0.097 Uiso 1 1 calc GR . . . .
H61C H 0.910133 0.876873 0.407283 0.097 Uiso 1 1 calc GR . . . .
C62 C 0.5893(3) 1.0685(2) 0.33626(12) 0.0854(11) Uani 1 1 d . . . . .
H62A H 0.643641 1.061356 0.313655 0.128 Uiso 1 1 calc GR . . . .
H62B H 0.600857 1.125920 0.351380 0.128 Uiso 1 1 calc GR . . . .
H62C H 0.508955 1.063698 0.319344 0.128 Uiso 1 1 calc GR . . . .
B1 B 0.7368(2) 0.39438(17) 0.66183(10) 0.0407(7) Uani 1 1 d . . . . .
B2 B 0.6889(2) 0.80579(17) 0.48924(10) 0.0389(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9500 . ?
C1 C2 1.375(3) . ?
C1 C6 1.384(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(3) . ?
C6 C7 1.491(3) . ?
C7 C8 1.353(3) . ?
C7 C21 1.490(3) . ?
C8 C9 1.490(3) . ?
C8 C15 1.490(3) . ?
C9 C10 1.392(3) . ?
C9 C14 1.387(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.371(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(3) . ?
C15 C20 1.398(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(3) . ?
C18 C19 1.400(3) . ?
C18 B2 1.565(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(3) . ?
C21 C26 1.394(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(3) . ?
C24 C25 1.401(3) . ?
C24 B1 1.557(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.413(3) . ?
C27 C32 1.408(3) . ?
C27 B1 1.578(4) . ?
C28 C29 1.379(4) . ?
C28 C35 1.509(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(4) . ?
C30 C31 1.380(4) . ?
C30 C34 1.515(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(4) . ?
C32 C33 1.515(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.406(3) . ?
C36 C41 1.423(3) . ?
C36 B1 1.579(4) . ?
C37 C38 1.385(3) . ?
C37 C42 1.503(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(4) . ?
C39 C40 1.382(4) . ?
C39 C44 1.504(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(3) . ?
C41 C43 1.516(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.415(3) . ?
C45 C50 1.421(3) . ?
C45 B2 1.573(4) . ?
C46 C47 1.391(3) . ?
C46 C51 1.508(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(4) . ?
C48 C49 1.376(4) . ?
C48 C53 1.506(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(3) . ?
C50 C52 1.508(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.410(3) . ?
C54 C59 1.407(3) . ?
C54 B2 1.579(4) . ?
C55 C56 1.390(3) . ?
C55 C61 1.508(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.374(4) . ?
C57 C58 1.385(4) . ?
C57 C62 1.514(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.385(3) . ?
C59 C60 1.511(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 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
C2 C1 H1 119.2 . . ?
C2 C1 C6 121.5(2) . . ?
C6 C1 H1 119.2 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 117.9(2) . . ?
C1 C6 C7 121.8(2) . . ?
C5 C6 C7 120.3(2) . . ?
C8 C7 C6 121.5(2) . . ?
C8 C7 C21 123.2(2) . . ?
C21 C7 C6 115.24(18) . . ?
C7 C8 C9 121.49(19) . . ?
C7 C8 C15 123.2(2) . . ?
C15 C8 C9 115.27(18) . . ?
C10 C9 C8 120.8(2) . . ?
C14 C9 C8 121.1(2) . . ?
C14 C9 C10 118.1(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.7(3) . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C8 119.6(2) . . ?
C20 C15 C8 122.71(19) . . ?
C20 C15 C16 117.6(2) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(2) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(2) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C19 116.9(2) . . ?
C17 C18 B2 121.3(2) . . ?
C19 C18 B2 121.7(2) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.8(2) . . ?
C20 C19 H19 119.1 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.0(2) . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C7 120.1(2) . . ?
C22 C21 C26 118.3(2) . . ?
C26 C21 C7 121.6(2) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.9(2) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C25 116.6(2) . . ?
C23 C24 B1 119.8(2) . . ?
C25 C24 B1 123.6(2) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.9(2) . . ?
C26 C25 H25 119.1 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C28 C27 B1 121.2(2) . . ?
C32 C27 C28 117.6(2) . . ?
C32 C27 B1 121.2(2) . . ?
C27 C28 C35 121.6(2) . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 C35 118.2(2) . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.3(3) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C34 121.1(3) . . ?
C31 C30 C29 117.6(3) . . ?
C31 C30 C34 121.4(3) . . ?
C30 C31 H31 118.9 . . ?
C30 C31 C32 122.3(3) . . ?
C32 C31 H31 118.9 . . ?
C27 C32 C33 121.6(2) . . ?
C31 C32 C27 119.9(2) . . ?
C31 C32 C33 118.5(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C35 H35A 109.5 . . ?
C28 C35 H35B 109.5 . . ?
C28 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 117.9(2) . . ?
C37 C36 B1 121.7(2) . . ?
C41 C36 B1 120.0(2) . . ?
C36 C37 C42 122.1(2) . . ?
C38 C37 C36 119.9(2) . . ?
C38 C37 C42 118.0(2) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 C37 122.6(2) . . ?
C39 C38 H38 118.7 . . ?
C38 C39 C40 117.4(2) . . ?
C38 C39 C44 121.5(3) . . ?
C40 C39 C44 121.1(3) . . ?
C39 C40 H40 118.8 . . ?
C39 C40 C41 122.5(2) . . ?
C41 C40 H40 118.8 . . ?
C36 C41 C43 122.9(2) . . ?
C40 C41 C36 119.6(2) . . ?
C40 C41 C43 117.5(2) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 117.3(2) . . ?
C46 C45 B2 121.3(2) . . ?
C50 C45 B2 121.4(2) . . ?
C45 C46 C51 122.1(2) . . ?
C47 C46 C45 120.0(2) . . ?
C47 C46 C51 117.9(2) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 C46 122.4(2) . . ?
C48 C47 H47 118.8 . . ?
C47 C48 C53 121.5(3) . . ?
C49 C48 C47 117.6(2) . . ?
C49 C48 C53 121.0(3) . . ?
C48 C49 H49 118.7 . . ?
C48 C49 C50 122.6(2) . . ?
C50 C49 H49 118.7 . . ?
C45 C50 C52 122.3(2) . . ?
C49 C50 C45 120.1(2) . . ?
C49 C50 C52 117.6(2) . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 B2 120.2(2) . . ?
C59 C54 C55 118.3(2) . . ?
C59 C54 B2 121.6(2) . . ?
C54 C55 C61 122.0(2) . . ?
C56 C55 C54 119.4(2) . . ?
C56 C55 C61 118.6(2) . . ?
C55 C56 H56 118.8 . . ?
C57 C56 C55 122.3(3) . . ?
C57 C56 H56 118.8 . . ?
C56 C57 C58 118.1(2) . . ?
C56 C57 C62 120.9(3) . . ?
C58 C57 C62 121.0(3) . . ?
C57 C58 H58 119.2 . . ?
C57 C58 C59 121.6(2) . . ?
C59 C58 H58 119.2 . . ?
C54 C59 C60 120.2(2) . . ?
C58 C59 C54 120.2(2) . . ?
C58 C59 C60 119.7(2) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C55 C61 H61A 109.5 . . ?
C55 C61 H61B 109.5 . . ?
C55 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C24 B1 C27 118.2(2) . . ?
C24 B1 C36 121.0(2) . . ?
C27 B1 C36 120.6(2) . . ?
C18 B2 C45 120.1(2) . . ?
C18 B2 C54 116.8(2) . . ?
C45 B2 C54 123.0(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_20200927eL_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2506100'
loop_
_audit_author_name
_audit_author_address
'Yuan Maosen'
;Northwest Agriculture and Forest University
China
;
_audit_update_record             
;
2025-11-27 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_audit_creation_date             2020-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        tran-BB
_chemical_formula_moiety         'C62 H62 B2'
_chemical_formula_sum            'C62 H62 B2'
_chemical_formula_weight         828.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.822(8)
_cell_length_b                   19.556(13)
_cell_length_c                   14.133(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.537(12)
_cell_angle_gamma                90
_cell_volume                     4960(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3919
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.377
_cell_measurement_theta_min      2.368
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0865 before and 0.0648 after correction. The Ratio of minimum to maximum transmission is 0.8806. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.1561
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23474
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_min         2.270
_diffrn_ambient_temperature      180.04
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4240
_reflns_number_total             9964
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2075
_refine_ls_R_factor_gt           0.0819
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+2.5566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C29(H29), C31(H31), C38(H38), C40(H40), C47(H47),
 C49(H49), C56(H56), C58(H58)
2.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.62561(18) 0.3470(2) 0.7761(2) 0.0312(9) Uani 1 1 d . . . . .
C2 C 0.62581(19) 0.3122(2) 0.6897(2) 0.0357(10) Uani 1 1 d . . . . .
H2 H 0.670491 0.290913 0.686783 0.043 Uiso 1 1 calc R . . . .
C3 C 0.55855(19) 0.3776(2) 0.7756(3) 0.0348(10) Uani 1 1 d . . . . .
H3 H 0.556392 0.402327 0.832533 0.042 Uiso 1 1 calc R . . . .
C4 C 0.56257(19) 0.3078(2) 0.6081(3) 0.0337(10) Uani 1 1 d . . . . .
H4 H 0.565124 0.285054 0.549854 0.040 Uiso 1 1 calc R . . . .
C5 C 0.49498(19) 0.3730(2) 0.6948(2) 0.0330(9) Uani 1 1 d . . . . .
H5 H 0.450566 0.395131 0.696884 0.040 Uiso 1 1 calc R . . . .
C6 C 0.49543(18) 0.3364(2) 0.6107(2) 0.0304(9) Uani 1 1 d . . . . .
C7 C 0.42659(18) 0.3290(2) 0.5248(2) 0.0266(9) Uani 1 1 d . . . . .
C8 C 0.40202(18) 0.2676(2) 0.4846(2) 0.0298(9) Uani 1 1 d . . . . .
C9 C 0.43719(19) 0.2027(2) 0.5300(3) 0.0330(9) Uani 1 1 d . . . . .
C10 C 0.4401(2) 0.1866(2) 0.6272(3) 0.0395(10) Uani 1 1 d . . . . .
H10 H 0.418360 0.216582 0.663557 0.047 Uiso 1 1 calc R . . . .
C11 C 0.4744(2) 0.1270(2) 0.6709(3) 0.0466(11) Uani 1 1 d . . . . .
H11 H 0.475960 0.116500 0.737106 0.056 Uiso 1 1 calc R . . . .
C12 C 0.5063(2) 0.0828(3) 0.6195(3) 0.0558(13) Uani 1 1 d . . . . .
H12 H 0.529785 0.042040 0.649896 0.067 Uiso 1 1 calc R . . . .
C13 C 0.5036(2) 0.0985(2) 0.5231(3) 0.0561(13) Uani 1 1 d . . . . .
H13 H 0.526161 0.068852 0.487304 0.067 Uiso 1 1 calc R . . . .
C14 C 0.4683(2) 0.1572(2) 0.4790(3) 0.0477(12) Uani 1 1 d . . . . .
H14 H 0.465183 0.166643 0.411931 0.057 Uiso 1 1 calc R . . . .
C15 C 0.33658(18) 0.2616(2) 0.3927(2) 0.0301(9) Uani 1 1 d . . . . .
C16 C 0.27837(19) 0.2179(2) 0.3916(3) 0.0333(9) Uani 1 1 d . . . . .
H16 H 0.281806 0.189517 0.447450 0.040 Uiso 1 1 calc R . . . .
C17 C 0.21546(19) 0.2151(2) 0.3103(3) 0.0338(10) Uani 1 1 d . . . . .
H17 H 0.176452 0.184492 0.311294 0.041 Uiso 1 1 calc R . . . .
C18 C 0.20751(19) 0.2561(2) 0.2263(2) 0.0312(9) Uani 1 1 d . . . . .
C19 C 0.2686(2) 0.2970(2) 0.2266(3) 0.0376(10) Uani 1 1 d . . . . .
H19 H 0.266787 0.323435 0.169553 0.045 Uiso 1 1 calc R . . . .
C20 C 0.3315(2) 0.2996(2) 0.3084(3) 0.0360(10) Uani 1 1 d . . . . .
H20 H 0.372018 0.328011 0.306602 0.043 Uiso 1 1 calc R . . . .
C21 C 0.38555(18) 0.3943(2) 0.4914(2) 0.0301(9) Uani 1 1 d . . . . .
C22 C 0.4186(2) 0.4478(2) 0.4572(3) 0.0378(10) Uani 1 1 d . . . . .
H22 H 0.467697 0.442399 0.452848 0.045 Uiso 1 1 calc R . . . .
C23 C 0.3818(2) 0.5091(2) 0.4289(3) 0.0461(11) Uani 1 1 d . . . . .
H23 H 0.405170 0.545226 0.404429 0.055 Uiso 1 1 calc R . . . .
C24 C 0.3112(2) 0.5174(2) 0.4365(3) 0.0507(12) Uani 1 1 d . . . . .
H24 H 0.285809 0.559670 0.418326 0.061 Uiso 1 1 calc R . . . .
C25 C 0.2779(2) 0.4651(3) 0.4701(3) 0.0569(13) Uani 1 1 d . . . . .
H25 H 0.228818 0.470840 0.474352 0.068 Uiso 1 1 calc R . . . .
C26 C 0.3142(2) 0.4035(2) 0.4982(3) 0.0451(11) Uani 1 1 d . . . . .
H26 H 0.290320 0.367565 0.522062 0.054 Uiso 1 1 calc R . . . .
C27 C 0.06945(19) 0.2048(2) 0.1338(2) 0.0302(9) Uani 1 1 d . . . . .
C28 C 0.0828(2) 0.1358(2) 0.1210(3) 0.0377(10) Uani 1 1 d . . . . .
C29 C 0.0278(2) 0.0871(2) 0.1164(3) 0.0444(11) Uani 1 1 d . . . . .
H29 H 0.038159 0.040364 0.107921 0.053 Uiso 1 1 calc R . . . .
C30 C -0.0412(2) 0.1048(3) 0.1238(3) 0.0472(12) Uani 1 1 d . . . . .
C31 C -0.0553(2) 0.1727(3) 0.1349(3) 0.0446(12) Uani 1 1 d . . . . .
H31 H -0.102454 0.185774 0.140549 0.054 Uiso 1 1 calc R . . . .
C32 C -0.0024(2) 0.2227(2) 0.1382(2) 0.0338(10) Uani 1 1 d . . . . .
C33 C -0.0247(2) 0.2964(2) 0.1468(3) 0.0470(12) Uani 1 1 d . . . . .
H33A H -0.027019 0.320892 0.085479 0.070 Uiso 1 1 calc GR . . . .
H33B H 0.012126 0.318209 0.202861 0.070 Uiso 1 1 calc GR . . . .
H33C H -0.073767 0.297657 0.157627 0.070 Uiso 1 1 calc GR . . . .
C34 C 0.1546(2) 0.1117(2) 0.1036(3) 0.0550(12) Uani 1 1 d . . . . .
H34A H 0.148498 0.111458 0.032278 0.082 Uiso 1 1 calc GR . . . .
H34B H 0.166373 0.065356 0.130213 0.082 Uiso 1 1 calc GR . . . .
H34C H 0.195305 0.142691 0.137210 0.082 Uiso 1 1 calc GR . . . .
C35 C -0.1008(3) 0.0515(3) 0.1164(3) 0.0743(16) Uani 1 1 d . . . . .
H35A H -0.143856 0.061305 0.058676 0.111 Uiso 1 1 calc GR . . . .
H35B H -0.116194 0.052602 0.176751 0.111 Uiso 1 1 calc GR . . . .
H35C H -0.081029 0.006150 0.109030 0.111 Uiso 1 1 calc GR . . . .
C36 C 0.11514(18) 0.3258(2) 0.0730(2) 0.0328(10) Uani 1 1 d . . . . .
C37 C 0.1211(2) 0.3923(2) 0.1110(3) 0.0375(10) Uani 1 1 d . . . . .
C38 C 0.1065(2) 0.4478(2) 0.0465(3) 0.0470(11) Uani 1 1 d . . . . .
H38 H 0.110425 0.492617 0.073658 0.056 Uiso 1 1 calc R . . . .
C39 C 0.0866(2) 0.4406(2) -0.0551(3) 0.0432(11) Uani 1 1 d . . . . .
C40 C 0.0792(2) 0.3748(2) -0.0926(3) 0.0385(10) Uani 1 1 d . . . . .
H40 H 0.064579 0.368498 -0.162512 0.046 Uiso 1 1 calc R . . . .
C41 C 0.09243(19) 0.3177(2) -0.0312(3) 0.0334(10) Uani 1 1 d . . . . .
C42 C 0.0842(2) 0.2477(2) -0.0780(3) 0.0410(11) Uani 1 1 d . . . . .
H42A H 0.063286 0.252115 -0.150135 0.062 Uiso 1 1 calc GR . . . .
H42B H 0.050797 0.219966 -0.052229 0.062 Uiso 1 1 calc GR . . . .
H42C H 0.133126 0.225671 -0.061962 0.062 Uiso 1 1 calc GR . . . .
C43 C 0.1390(2) 0.4080(2) 0.2206(3) 0.0531(12) Uani 1 1 d . . . . .
H43A H 0.099128 0.436103 0.231762 0.080 Uiso 1 1 calc GR . . . .
H43B H 0.186270 0.432871 0.243144 0.080 Uiso 1 1 calc GR . . . .
H43C H 0.143049 0.365149 0.257868 0.080 Uiso 1 1 calc GR . . . .
C44 C 0.0742(3) 0.5024(3) -0.1225(3) 0.0656(14) Uani 1 1 d . . . . .
H44A H 0.122353 0.522107 -0.121044 0.098 Uiso 1 1 calc GR . . . .
H44B H 0.044893 0.536561 -0.099726 0.098 Uiso 1 1 calc GR . . . .
H44C H 0.047121 0.488587 -0.190524 0.098 Uiso 1 1 calc GR . . . .
C45 C 0.75081(19) 0.2829(2) 0.8741(2) 0.0329(9) Uani 1 1 d . . . . .
C46 C 0.8236(2) 0.2951(2) 0.8691(3) 0.0364(10) Uani 1 1 d . . . . .
C47 C 0.8696(2) 0.2404(2) 0.8643(3) 0.0433(11) Uani 1 1 d . . . . .
H47 H 0.917931 0.249693 0.859466 0.052 Uiso 1 1 calc R . . . .
C48 C 0.8478(2) 0.1734(2) 0.8662(3) 0.0419(11) Uani 1 1 d . . . . .
C49 C 0.7773(2) 0.1616(2) 0.8739(2) 0.0414(11) Uani 1 1 d . . . . .
H49 H 0.761827 0.115780 0.878459 0.050 Uiso 1 1 calc R . . . .
C50 C 0.7282(2) 0.2148(2) 0.8753(3) 0.0377(10) Uani 1 1 d . . . . .
C51 C 0.6505(2) 0.1957(2) 0.8782(3) 0.0530(12) Uani 1 1 d . . . . .
H51A H 0.627143 0.235478 0.898813 0.080 Uiso 1 1 calc GR . . . .
H51B H 0.653998 0.158295 0.925499 0.080 Uiso 1 1 calc GR . . . .
H51C H 0.620227 0.181019 0.811974 0.080 Uiso 1 1 calc GR . . . .
C52 C 0.8979(2) 0.1151(3) 0.8582(3) 0.0609(14) Uani 1 1 d . . . . .
H52A H 0.881189 0.073109 0.882826 0.091 Uiso 1 1 calc GR . . . .
H52B H 0.949164 0.125346 0.898017 0.091 Uiso 1 1 calc GR . . . .
H52C H 0.895956 0.108930 0.788683 0.091 Uiso 1 1 calc GR . . . .
C53 C 0.8515(2) 0.3669(2) 0.8679(3) 0.0544(13) Uani 1 1 d . . . . .
H53A H 0.903304 0.365802 0.866825 0.082 Uiso 1 1 calc GR . . . .
H53B H 0.848755 0.391111 0.927380 0.082 Uiso 1 1 calc GR . . . .
H53C H 0.820650 0.390619 0.808639 0.082 Uiso 1 1 calc GR . . . .
C54 C 0.70524(18) 0.3986(2) 0.9551(3) 0.0332(10) Uani 1 1 d . . . . .
C55 C 0.71931(19) 0.3767(2) 1.0549(3) 0.0377(10) Uani 1 1 d . . . . .
C56 C 0.7130(2) 0.4237(2) 1.1259(3) 0.0459(11) Uani 1 1 d . . . . .
H56 H 0.720828 0.408138 1.191948 0.055 Uiso 1 1 calc R . . . .
C57 C 0.6959(2) 0.4915(2) 1.1053(3) 0.0491(12) Uani 1 1 d . . . . .
C58 C 0.6877(2) 0.5137(2) 1.0094(3) 0.0491(12) Uani 1 1 d . . . . .
H58 H 0.678822 0.560833 0.994025 0.059 Uiso 1 1 calc R . . . .
C59 C 0.6922(2) 0.4688(2) 0.9352(3) 0.0372(10) Uani 1 1 d . . . . .
C60 C 0.6861(2) 0.4992(2) 0.8346(3) 0.0473(11) Uani 1 1 d . . . . .
H60A H 0.700693 0.464979 0.793427 0.071 Uiso 1 1 calc GR . . . .
H60B H 0.719068 0.539026 0.842987 0.071 Uiso 1 1 calc GR . . . .
H60C H 0.634524 0.513468 0.802366 0.071 Uiso 1 1 calc GR . . . .
C61 C 0.7401(2) 0.3040(2) 1.0873(3) 0.0543(13) Uani 1 1 d . . . . .
H61A H 0.697882 0.273745 1.056645 0.082 Uiso 1 1 calc GR . . . .
H61B H 0.752611 0.300927 1.159709 0.082 Uiso 1 1 calc GR . . . .
H61C H 0.783157 0.290052 1.066653 0.082 Uiso 1 1 calc GR . . . .
C62 C 0.6868(3) 0.5402(3) 1.1842(3) 0.0817(17) Uani 1 1 d . . . . .
H62A H 0.637903 0.562310 1.160911 0.123 Uiso 1 1 calc GR . . . .
H62B H 0.725974 0.575087 1.197376 0.123 Uiso 1 1 calc GR . . . .
H62C H 0.690741 0.514725 1.245237 0.123 Uiso 1 1 calc GR . . . .
B1 B 0.1304(2) 0.2612(2) 0.1425(3) 0.0309(11) Uani 1 1 d . . . . .
B2 B 0.6962(2) 0.3440(3) 0.8702(3) 0.0342(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.398(5) . ?
C1 C3 1.395(5) . ?
C1 B2 1.573(5) . ?
C2 H2 0.9500 . ?
C2 C4 1.388(5) . ?
C3 H3 0.9500 . ?
C3 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C6 1.392(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(5) . ?
C6 C7 1.492(5) . ?
C7 C8 1.349(5) . ?
C7 C21 1.495(5) . ?
C8 C9 1.484(5) . ?
C8 C15 1.501(5) . ?
C9 C10 1.395(5) . ?
C9 C14 1.381(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(5) . ?
C15 C20 1.383(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(5) . ?
C18 C19 1.399(5) . ?
C18 B1 1.576(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(5) . ?
C21 C26 1.386(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.360(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(5) . ?
C27 C32 1.417(5) . ?
C27 B1 1.569(6) . ?
C28 C29 1.393(5) . ?
C28 C34 1.520(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(5) . ?
C30 C31 1.373(6) . ?
C30 C35 1.511(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(5) . ?
C32 C33 1.516(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.398(5) . ?
C36 C41 1.414(5) . ?
C36 B1 1.571(6) . ?
C37 C38 1.391(5) . ?
C37 C43 1.515(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(5) . ?
C39 C40 1.382(6) . ?
C39 C44 1.514(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(5) . ?
C41 C42 1.506(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.413(5) . ?
C45 C50 1.399(5) . ?
C45 B2 1.566(6) . ?
C46 C47 1.391(5) . ?
C46 C53 1.501(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(6) . ?
C48 C49 1.383(5) . ?
C48 C52 1.504(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.396(5) . ?
C50 C51 1.523(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.421(5) . ?
C54 C59 1.408(5) . ?
C54 B2 1.576(6) . ?
C55 C56 1.392(5) . ?
C55 C61 1.509(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.375(6) . ?
C57 C58 1.387(5) . ?
C57 C62 1.514(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.390(5) . ?
C59 C60 1.513(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 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
C2 C1 B2 119.8(3) . . ?
C3 C1 C2 116.4(3) . . ?
C3 C1 B2 123.5(3) . . ?
C1 C2 H2 119.1 . . ?
C4 C2 C1 121.8(3) . . ?
C4 C2 H2 119.1 . . ?
C1 C3 H3 119.0 . . ?
C5 C3 C1 122.1(3) . . ?
C5 C3 H3 119.0 . . ?
C2 C4 H4 119.6 . . ?
C2 C4 C6 120.8(3) . . ?
C6 C4 H4 119.6 . . ?
C3 C5 H5 119.6 . . ?
C3 C5 C6 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C6 C7 120.8(3) . . ?
C5 C6 C4 117.9(3) . . ?
C5 C6 C7 121.2(3) . . ?
C6 C7 C21 114.4(3) . . ?
C8 C7 C6 122.2(3) . . ?
C8 C7 C21 123.3(3) . . ?
C7 C8 C9 121.8(3) . . ?
C7 C8 C15 121.5(4) . . ?
C9 C8 C15 116.7(3) . . ?
C10 C9 C8 120.0(3) . . ?
C14 C9 C8 121.9(3) . . ?
C14 C9 C10 118.1(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 119.2 . . ?
C13 C14 C9 121.5(4) . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C8 119.9(3) . . ?
C20 C15 C8 121.9(3) . . ?
C20 C15 C16 118.2(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.9(4) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 B1 120.8(3) . . ?
C19 C18 C17 116.5(3) . . ?
C19 C18 B1 122.3(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 121.3(4) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C7 121.0(3) . . ?
C22 C21 C26 118.4(4) . . ?
C26 C21 C7 120.5(3) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(4) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.1(4) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 119.9(4) . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C32 117.1(4) . . ?
C28 C27 B1 122.3(3) . . ?
C32 C27 B1 120.6(4) . . ?
C27 C28 C34 121.6(4) . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 C34 117.7(4) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 122.0(4) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C35 121.3(5) . . ?
C31 C30 C29 118.0(4) . . ?
C31 C30 C35 120.6(4) . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.7(4) . . ?
C32 C31 H31 119.2 . . ?
C27 C32 C33 121.9(4) . . ?
C31 C32 C27 120.7(4) . . ?
C31 C32 C33 117.4(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 117.9(4) . . ?
C37 C36 B1 121.9(3) . . ?
C41 C36 B1 120.1(4) . . ?
C36 C37 C43 123.3(4) . . ?
C38 C37 C36 119.9(4) . . ?
C38 C37 C43 116.8(4) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 C37 122.7(4) . . ?
C39 C38 H38 118.7 . . ?
C38 C39 C40 117.4(4) . . ?
C38 C39 C44 121.1(4) . . ?
C40 C39 C44 121.5(4) . . ?
C39 C40 H40 119.0 . . ?
C39 C40 C41 122.0(4) . . ?
C41 C40 H40 119.0 . . ?
C36 C41 C42 121.2(4) . . ?
C40 C41 C36 120.1(4) . . ?
C40 C41 C42 118.7(3) . . ?
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 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 B2 120.3(4) . . ?
C50 C45 C46 117.6(4) . . ?
C50 C45 B2 121.9(3) . . ?
C45 C46 C53 120.4(4) . . ?
C47 C46 C45 120.0(4) . . ?
C47 C46 C53 119.6(4) . . ?
C46 C47 H47 118.7 . . ?
C48 C47 C46 122.5(4) . . ?
C48 C47 H47 118.7 . . ?
C47 C48 C49 117.3(4) . . ?
C47 C48 C52 121.5(4) . . ?
C49 C48 C52 121.1(4) . . ?
C48 C49 H49 119.0 . . ?
C48 C49 C50 122.1(4) . . ?
C50 C49 H49 119.0 . . ?
C45 C50 C51 122.1(4) . . ?
C49 C50 C45 120.3(4) . . ?
C49 C50 C51 117.6(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C46 C53 H53A 109.5 . . ?
C46 C53 H53B 109.5 . . ?
C46 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 B2 119.8(4) . . ?
C59 C54 C55 117.4(4) . . ?
C59 C54 B2 122.4(3) . . ?
C54 C55 C61 122.6(4) . . ?
C56 C55 C54 119.1(4) . . ?
C56 C55 C61 118.3(4) . . ?
C55 C56 H56 118.3 . . ?
C57 C56 C55 123.3(4) . . ?
C57 C56 H56 118.3 . . ?
C56 C57 C58 117.3(4) . . ?
C56 C57 C62 121.4(4) . . ?
C58 C57 C62 121.2(4) . . ?
C57 C58 H58 119.2 . . ?
C57 C58 C59 121.7(4) . . ?
C59 C58 H58 119.2 . . ?
C54 C59 C60 122.0(4) . . ?
C58 C59 C54 120.9(4) . . ?
C58 C59 C60 117.0(4) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C55 C61 H61A 109.5 . . ?
C55 C61 H61B 109.5 . . ?
C55 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C27 B1 C18 120.0(4) . . ?
C27 B1 C36 121.6(3) . . ?
C36 B1 C18 118.3(3) . . ?
C1 B2 C54 119.3(4) . . ?
C45 B2 C1 115.8(4) . . ?
C45 B2 C54 124.8(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
