#------------------------------------------------------------------------------
#$Date: 2026-03-05 04:45:08 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304832 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/17/7251715.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7251715
loop_
_publ_author_name
'Li, Jie'
'Cheng, Zhang-Li'
'Zhang, Shu-Qi'
'Wang, Yue'
'Wang, Hui'
'Zhou, Jie-Yu'
'Gao, Wen'
'Qu, Ling-Wei'
'Zhu, Zhe-Yu'
'Yu, Jia'
'Ye, Jun'
'Wang, Kai'
_publ_section_title
;
 Delicate heterocyclic π-extension in MR-TADF emitters: balancing
 kRISC enhancement and emission narrowing.
;
_journal_issue                   3
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              2049
_journal_page_last               2053
_journal_paper_doi               10.1039/d5cp04299b
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C57 H54 B2 N2 O2'
_chemical_formula_sum            'C57 H54 B2 N2 O2'
_chemical_formula_weight         820.64
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-28 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.5336(7)
_cell_length_b                   11.2734(3)
_cell_length_c                   29.7794(8)
_cell_measurement_reflns_used    5890
_cell_measurement_temperature    170
_cell_measurement_theta_max      62.644
_cell_measurement_theta_min      2.968
_cell_volume                     8907.7(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker d8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1224
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40752
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        63.689
_diffrn_reflns_theta_max         63.689
_diffrn_reflns_theta_min         2.968
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.5074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1331 before and 0.0923 after correction.
The Ratio of minimum to maximum transmission is 0.6744.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       needle
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         7191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.0921
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0729P)²+17.6651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4470
_reflns_number_total             7191
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cp04299b2.cif
_cod_data_source_block           czbno
_cod_database_code               7251715
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.941
_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:
 C37(H37), C17(H17), C40(H40), C50(H50), C15(H15), C41(H41), C43(H43),
 C10(H10), C4(H4), C25(H25), C27(H27), C53(H53), C5(H5), C12(H12), C11(H11),
 C52(H52), C7(H7), C6(H6)
2.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C45(H45A,H45B,
 H45C), C20(H20A,H20B,H20C), C55(H55A,H55B,H55C), C22(H22A,H22B,H22C), C57(H57A,
 H57B,H57C), C47(H47A,H47B,H47C), C56(H56A,H56B,H56C), C46(H46A,H46B,H46C),
 C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
O1 O 0.63362(10) 0.3062(3) 0.36346(9) 0.0352(7) Uani 1 1 d . . . . .
O2 O 0.68483(11) 0.4827(3) 0.22466(9) 0.0407(8) Uani 1 1 d . . . . .
N2 N 0.55532(12) 0.6584(3) 0.30946(10) 0.0327(8) Uani 1 1 d . . . . .
N1 N 0.46780(12) 0.4949(3) 0.43857(10) 0.0333(9) Uani 1 1 d . . . . .
C33 C 0.58662(14) 0.4656(4) 0.33470(13) 0.0309(10) Uani 1 1 d . . . . .
C14 C 0.47353(14) 0.5859(4) 0.40681(12) 0.0299(10) Uani 1 1 d . . . . .
C8 C 0.49017(14) 0.3833(4) 0.43311(13) 0.0323(10) Uani 1 1 d . . . . .
C18 C 0.51874(14) 0.6665(4) 0.34400(12) 0.0318(10) Uani 1 1 d . . . . .
C35 C 0.66169(14) 0.3850(4) 0.29382(13) 0.0305(10) Uani 1 1 d . . . . .
C32 C 0.58698(15) 0.5605(4) 0.30385(13) 0.0319(10) Uani 1 1 d . . . . .
C34 C 0.62720(14) 0.3856(4) 0.32916(13) 0.0301(10) Uani 1 1 d . . . . .
C13 C 0.51188(14) 0.5705(4) 0.37367(12) 0.0312(10) Uani 1 1 d . . . . .
C38 C 0.67140(14) 0.2207(4) 0.36358(13) 0.0312(10) Uani 1 1 d . . . . .
C23 C 0.56780(14) 0.7670(4) 0.28519(13) 0.0317(10) Uani 1 1 d . . . . .
C48 C 0.73562(14) 0.3120(4) 0.24682(14) 0.0338(10) Uani 1 1 d . . . . .
C36 C 0.65447(14) 0.4747(4) 0.26213(13) 0.0332(10) Uani 1 1 d . . . . .
C16 C 0.45120(15) 0.7788(4) 0.37796(14) 0.0353(10) Uani 1 1 d . . . . .
C37 C 0.61938(15) 0.5643(4) 0.26655(13) 0.0355(10) Uani 1 1 d . . . . .
H37 H 0.617193 0.626486 0.245099 0.043 Uiso 1 1 calc R U . . .
C1 C 0.47278(15) 0.3068(4) 0.46645(13) 0.0366(11) Uani 1 1 d . . . . .
C9 C 0.52565(14) 0.3538(4) 0.39985(13) 0.0327(10) Uani 1 1 d . . . . .
C39 C 0.70690(14) 0.2084(4) 0.32892(13) 0.0321(10) Uani 1 1 d . . . . .
C42 C 0.70479(15) 0.0596(4) 0.40778(14) 0.0353(10) Uani 1 1 d . . . . .
C17 C 0.48990(15) 0.7709(4) 0.34676(14) 0.0355(10) Uani 1 1 d . . . . .
H17 H 0.496873 0.835679 0.327345 0.043 Uiso 1 1 calc R U . . .
C3 C 0.43606(14) 0.4888(4) 0.47709(13) 0.0355(11) Uani 1 1 d . . . . .
C40 C 0.74154(15) 0.1148(4) 0.33625(14) 0.0369(10) Uani 1 1 d . . . . .
H40 H 0.766670 0.100535 0.314175 0.044 Uiso 1 1 calc R U . . .
C24 C 0.54237(15) 0.7968(4) 0.24600(13) 0.0349(10) Uani 1 1 d . . . . .
C49 C 0.72441(15) 0.4034(4) 0.21744(14) 0.0360(11) Uani 1 1 d . . . . .
C54 C 0.81375(16) 0.3636(4) 0.11769(14) 0.0402(11) Uani 1 1 d . . . . .
C51 C 0.78818(14) 0.3509(4) 0.16346(14) 0.0362(10) Uani 1 1 d . . . . .
C2 C 0.43828(15) 0.3732(4) 0.49456(14) 0.0380(11) Uani 1 1 d . . . . .
C50 C 0.75016(16) 0.4257(4) 0.17757(13) 0.0382(11) Uani 1 1 d . . . . .
H50 H 0.741482 0.492903 0.159941 0.046 Uiso 1 1 calc R U . . .
C15 C 0.44300(15) 0.6853(4) 0.40744(14) 0.0373(11) Uani 1 1 d . . . . .
H15 H 0.416024 0.689764 0.428350 0.045 Uiso 1 1 calc R U . . .
C28 C 0.60637(16) 0.8374(4) 0.30283(14) 0.0383(11) Uani 1 1 d . . . . .
C41 C 0.74063(16) 0.0439(4) 0.37354(14) 0.0407(11) Uani 1 1 d . . . . .
H41 H 0.764877 -0.017689 0.376352 0.049 Uiso 1 1 calc R U . . .
C43 C 0.67024(15) 0.1505(4) 0.40169(14) 0.0357(10) Uani 1 1 d . . . . .
H43 H 0.645392 0.164767 0.424016 0.043 Uiso 1 1 calc R U . . .
C10 C 0.53919(15) 0.2331(4) 0.40043(14) 0.0388(11) Uani 1 1 d . . . . .
H10 H 0.561053 0.204342 0.377631 0.047 Uiso 1 1 calc R U . . .
C26 C 0.59492(17) 0.9731(4) 0.24068(15) 0.0438(12) Uani 1 1 d . . . . .
C4 C 0.40796(16) 0.5757(5) 0.49893(14) 0.0423(12) Uani 1 1 d . . . . .
H4 H 0.407981 0.655445 0.488618 0.051 Uiso 1 1 calc R U . . .
C25 C 0.55646(16) 0.9013(4) 0.22481(15) 0.0411(11) Uani 1 1 d . . . . .
H25 H 0.539029 0.924583 0.198369 0.049 Uiso 1 1 calc R U . . .
C27 C 0.61914(17) 0.9403(4) 0.27996(15) 0.0441(12) Uani 1 1 d . . . . .
H27 H 0.645148 0.989490 0.291531 0.053 Uiso 1 1 calc R U . . .
C19 C 0.41652(17) 0.8863(4) 0.38048(15) 0.0435(12) Uani 1 1 d . . . . .
C44 C 0.70387(18) -0.0152(4) 0.45055(15) 0.0447(12) Uani 1 1 d . . . . .
C53 C 0.77525(17) 0.2394(5) 0.23207(15) 0.0486(13) Uani 1 1 d . . . . .
H53 H 0.785394 0.175013 0.250564 0.058 Uiso 1 1 calc R U . . .
C5 C 0.37998(17) 0.5425(5) 0.53615(15) 0.0485(13) Uani 1 1 d . . . . .
H5 H 0.360011 0.600431 0.550984 0.058 Uiso 1 1 calc R U . . .
C12 C 0.48930(16) 0.1902(5) 0.46682(16) 0.0453(12) Uani 1 1 d . . . . .
H12 H 0.478679 0.136556 0.489519 0.054 Uiso 1 1 calc R U . . .
C11 C 0.52210(17) 0.1542(4) 0.43275(16) 0.0467(12) Uani 1 1 d . . . . .
H11 H 0.532911 0.073886 0.431689 0.056 Uiso 1 1 calc R U . . .
C52 C 0.80031(17) 0.2572(5) 0.19178(15) 0.0500(13) Uani 1 1 d . . . . .
H52 H 0.826399 0.203955 0.183319 0.060 Uiso 1 1 calc R U . . .
C31 C 0.50071(18) 0.7210(5) 0.22753(16) 0.0508(13) Uani 1 1 d . . . . .
H31A H 0.505912 0.638479 0.236795 0.076 Uiso 1 1 calc R U . . .
H31B H 0.500745 0.725801 0.194676 0.076 Uiso 1 1 calc R U . . .
H31C H 0.468266 0.749223 0.239081 0.076 Uiso 1 1 calc R U . . .
C7 C 0.41020(17) 0.3424(5) 0.53179(14) 0.0477(13) Uani 1 1 d . . . . .
H7 H 0.411384 0.263788 0.543210 0.057 Uiso 1 1 calc R U . . .
C29 C 0.63332(19) 0.8029(5) 0.34559(16) 0.0560(14) Uani 1 1 d . . . . .
H29A H 0.608662 0.793022 0.369810 0.084 Uiso 1 1 calc R U . . .
H29B H 0.657390 0.865169 0.353781 0.084 Uiso 1 1 calc R U . . .
H29C H 0.651377 0.728068 0.340917 0.084 Uiso 1 1 calc R U . . .
C6 C 0.38026(18) 0.4272(5) 0.55237(15) 0.0522(14) Uani 1 1 d . . . . .
H6 H 0.360011 0.406465 0.577482 0.063 Uiso 1 1 calc R U . . .
C30 C 0.61170(19) 1.0834(4) 0.21617(18) 0.0564(14) Uani 1 1 d . . . . .
H30A H 0.645540 1.070975 0.203860 0.085 Uiso 1 1 calc R U . . .
H30B H 0.612298 1.150498 0.237091 0.085 Uiso 1 1 calc R U . . .
H30C H 0.588150 1.100392 0.191647 0.085 Uiso 1 1 calc R U . . .
B2 B 0.70376(17) 0.2962(5) 0.28955(16) 0.0316(11) Uani 1 1 d . . . . .
C45 C 0.64964(19) -0.0414(5) 0.46511(17) 0.0596(15) Uani 1 1 d . . . . .
H45A H 0.633060 0.032772 0.473896 0.089 Uiso 1 1 calc R U . . .
H45B H 0.649952 -0.096097 0.490672 0.089 Uiso 1 1 calc R U . . .
H45C H 0.631215 -0.077472 0.440080 0.089 Uiso 1 1 calc R U . . .
B1 B 0.54320(16) 0.4579(5) 0.36962(15) 0.0313(11) Uani 1 1 d . . . . .
C20 C 0.4169(2) 0.9359(5) 0.42818(17) 0.0661(16) Uani 1 1 d . . . . .
H20A H 0.405278 0.874732 0.449146 0.099 Uiso 1 1 calc R U . . .
H20B H 0.394485 1.004772 0.429858 0.099 Uiso 1 1 calc R U . . .
H20C H 0.451270 0.959915 0.436156 0.099 Uiso 1 1 calc R U . . .
C55 C 0.87056(17) 0.3442(6) 0.12114(18) 0.0643(16) Uani 1 1 d . . . . .
H55A H 0.885439 0.406441 0.139896 0.096 Uiso 1 1 calc R U . . .
H55B H 0.885505 0.347177 0.091064 0.096 Uiso 1 1 calc R U . . .
H55C H 0.877192 0.266500 0.134656 0.096 Uiso 1 1 calc R U . . .
C22 C 0.4317(2) 0.9842(5) 0.34819(18) 0.0655(16) Uani 1 1 d . . . . .
H22A H 0.466366 1.008848 0.354488 0.098 Uiso 1 1 calc R U . . .
H22B H 0.408996 1.052136 0.351948 0.098 Uiso 1 1 calc R U . . .
H22C H 0.429385 0.954871 0.317277 0.098 Uiso 1 1 calc R U . . .
C57 C 0.8054(2) 0.4868(5) 0.09735(16) 0.0595(15) Uani 1 1 d . . . . .
H57A H 0.769270 0.499884 0.092756 0.089 Uiso 1 1 calc R U . . .
H57B H 0.822960 0.491983 0.068455 0.089 Uiso 1 1 calc R U . . .
H57C H 0.818687 0.547281 0.117803 0.089 Uiso 1 1 calc R U . . .
C47 C 0.7298(2) -0.1341(5) 0.4446(2) 0.0711(18) Uani 1 1 d . . . . .
H47A H 0.714298 -0.176774 0.419411 0.107 Uiso 1 1 calc R U . . .
H47B H 0.726131 -0.181002 0.472082 0.107 Uiso 1 1 calc R U . . .
H47C H 0.765636 -0.121455 0.438306 0.107 Uiso 1 1 calc R U . . .
C56 C 0.7914(2) 0.2709(6) 0.08619(17) 0.0744(19) Uani 1 1 d . . . . .
H56A H 0.798074 0.191480 0.098162 0.112 Uiso 1 1 calc R U . . .
H56B H 0.806930 0.278549 0.056458 0.112 Uiso 1 1 calc R U . . .
H56C H 0.754983 0.283173 0.083708 0.112 Uiso 1 1 calc R U . . .
C46 C 0.7288(3) 0.0553(6) 0.48777(18) 0.082(2) Uani 1 1 d . . . . .
H46A H 0.763776 0.072761 0.479439 0.124 Uiso 1 1 calc R U . . .
H46B H 0.728339 0.009008 0.515613 0.124 Uiso 1 1 calc R U . . .
H46C H 0.710471 0.129816 0.492311 0.124 Uiso 1 1 calc R U . . .
C21 C 0.36275(19) 0.8462(6) 0.3691(2) 0.0758(18) Uani 1 1 d . . . . .
H21A H 0.361699 0.816979 0.338136 0.114 Uiso 1 1 calc R U . . .
H21B H 0.339616 0.913462 0.372293 0.114 Uiso 1 1 calc R U . . .
H21C H 0.352603 0.782633 0.389645 0.114 Uiso 1 1 calc R U . . .
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C34 O1 C38 123.0(3) . . ?
C36 O2 C49 121.5(3) . . ?
C18 N2 C23 117.5(3) . . ?
C32 N2 C18 123.3(3) . . ?
C32 N2 C23 117.8(3) . . ?
C14 N1 C3 129.9(4) . . ?
C8 N1 C14 122.2(3) . . ?
C8 N1 C3 107.5(3) . . ?
C32 C33 C34 113.7(3) . . ?
C32 C33 B1 118.9(4) . . ?
C34 C33 B1 127.4(4) . . ?
N1 C14 C13 117.0(4) . . ?
C15 C14 N1 121.3(4) . . ?
C15 C14 C13 121.7(4) . . ?
N1 C8 C9 125.3(4) . . ?
C1 C8 N1 109.5(4) . . ?
C1 C8 C9 125.2(4) . . ?
C13 C18 N2 119.7(4) . . ?
C17 C18 N2 118.0(4) . . ?
C17 C18 C13 122.4(4) . . ?
C34 C35 C36 114.6(4) . . ?
C34 C35 B2 123.6(4) . . ?
C36 C35 B2 121.8(4) . . ?
N2 C32 C33 121.2(3) . . ?
N2 C32 C37 116.0(4) . . ?
C37 C32 C33 122.9(4) . . ?
O1 C34 C33 115.1(3) . . ?
O1 C34 C35 118.6(4) . . ?
C35 C34 C33 126.2(4) . . ?
C14 C13 B1 123.0(4) . . ?
C18 C13 C14 115.6(4) . . ?
C18 C13 B1 121.3(4) . . ?
O1 C38 C39 123.4(4) . . ?
C43 C38 O1 112.5(3) . . ?
C43 C38 C39 124.1(4) . . ?
C24 C23 N2 120.6(4) . . ?
C24 C23 C28 122.3(4) . . ?
C28 C23 N2 117.2(4) . . ?
C49 C48 C53 113.4(4) . . ?
C49 C48 B2 119.4(4) . . ?
C53 C48 B2 127.1(4) . . ?
O2 C36 C35 120.9(4) . . ?
O2 C36 C37 115.1(4) . . ?
C37 C36 C35 123.9(4) . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 C19 122.1(4) . . ?
C15 C16 C19 118.5(4) . . ?
C32 C37 H37 121.1 . . ?
C36 C37 C32 117.7(4) . . ?
C36 C37 H37 121.1 . . ?
C8 C1 C2 107.5(4) . . ?
C12 C1 C8 119.2(4) . . ?
C12 C1 C2 133.3(4) . . ?
C8 C9 C10 113.0(4) . . ?
C8 C9 B1 115.5(4) . . ?
C10 C9 B1 131.5(4) . . ?
C38 C39 C40 113.3(4) . . ?
C38 C39 B2 117.4(4) . . ?
C40 C39 B2 129.2(4) . . ?
C41 C42 C44 123.1(4) . . ?
C43 C42 C41 116.5(4) . . ?
C43 C42 C44 120.4(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.7(4) . . ?
C16 C17 H17 120.1 . . ?
C2 C3 N1 108.6(4) . . ?
C4 C3 N1 131.2(4) . . ?
C4 C3 C2 120.2(4) . . ?
C39 C40 H40 118.4 . . ?
C41 C40 C39 123.3(4) . . ?
C41 C40 H40 118.4 . . ?
C23 C24 C31 121.8(4) . . ?
C25 C24 C23 117.2(4) . . ?
C25 C24 C31 121.0(4) . . ?
C48 C49 O2 122.8(4) . . ?
C48 C49 C50 124.6(4) . . ?
C50 C49 O2 112.6(4) . . ?
C51 C54 C57 111.9(4) . . ?
C55 C54 C51 111.4(4) . . ?
C55 C54 C57 107.4(4) . . ?
C56 C54 C51 108.2(4) . . ?
C56 C54 C55 109.0(5) . . ?
C56 C54 C57 108.8(4) . . ?
C50 C51 C54 122.6(4) . . ?
C50 C51 C52 116.7(4) . . ?
C52 C51 C54 120.6(4) . . ?
C3 C2 C1 107.0(4) . . ?
C7 C2 C1 132.4(5) . . ?
C7 C2 C3 120.6(5) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.5(4) . . ?
C51 C50 H50 119.7 . . ?
C14 C15 C16 120.9(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C23 C28 C29 121.1(4) . . ?
C27 C28 C23 118.0(4) . . ?
C27 C28 C29 120.9(4) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 C42 121.8(4) . . ?
C40 C41 H41 119.1 . . ?
C38 C43 C42 121.0(4) . . ?
C38 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C9 C10 H10 118.5 . . ?
C11 C10 C9 123.0(4) . . ?
C11 C10 H10 118.5 . . ?
C25 C26 C30 122.3(4) . . ?
C27 C26 C25 118.3(4) . . ?
C27 C26 C30 119.5(4) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.1(5) . . ?
C5 C4 H4 121.0 . . ?
C24 C25 H25 118.7 . . ?
C26 C25 C24 122.6(4) . . ?
C26 C25 H25 118.7 . . ?
C28 C27 H27 119.2 . . ?
C26 C27 C28 121.6(4) . . ?
C26 C27 H27 119.2 . . ?
C16 C19 C20 109.4(4) . . ?
C16 C19 C21 108.4(4) . . ?
C20 C19 C21 108.6(4) . . ?
C22 C19 C16 112.8(4) . . ?
C22 C19 C20 108.8(4) . . ?
C22 C19 C21 108.7(4) . . ?
C42 C44 C45 110.9(4) . . ?
C47 C44 C42 112.5(4) . . ?
C47 C44 C45 106.8(4) . . ?
C46 C44 C42 108.2(4) . . ?
C46 C44 C45 107.7(4) . . ?
C46 C44 C47 110.6(5) . . ?
C48 C53 H53 118.4 . . ?
C52 C53 C48 123.1(4) . . ?
C52 C53 H53 118.4 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.9(5) . . ?
C6 C5 H5 119.0 . . ?
C1 C12 H12 121.1 . . ?
C1 C12 C11 117.9(4) . . ?
C11 C12 H12 121.1 . . ?
C10 C11 C12 121.4(5) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C51 C52 H52 119.2 . . ?
C53 C52 C51 121.6(4) . . ?
C53 C52 H52 119.2 . . ?
C24 C31 H31A 109.5 . . ?
C24 C31 H31B 109.5 . . ?
C24 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C2 C7 H7 120.3 . . ?
C2 C7 C6 119.4(5) . . ?
C6 C7 H7 120.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.1 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 B2 C48 113.6(4) . . ?
C35 B2 C39 113.8(4) . . ?
C39 B2 C48 132.5(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C13 B1 C33 114.3(4) . . ?
C13 B1 C9 114.9(4) . . ?
C9 B1 C33 130.8(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
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
O1 C34 1.368(5) . ?
O1 C38 1.391(5) . ?
O2 C36 1.379(4) . ?
O2 C49 1.396(5) . ?
N2 C18 1.417(5) . ?
N2 C32 1.398(5) . ?
N2 C23 1.460(5) . ?
N1 C14 1.404(5) . ?
N1 C8 1.401(5) . ?
N1 C3 1.425(5) . ?
C33 C32 1.410(6) . ?
C33 C34 1.414(6) . ?
C33 B1 1.554(6) . ?
C14 C13 1.428(5) . ?
C14 C15 1.383(6) . ?
C8 C1 1.394(6) . ?
C8 C9 1.406(6) . ?
C18 C13 1.408(6) . ?
C18 C17 1.406(6) . ?
C35 C34 1.395(5) . ?
C35 C36 1.397(6) . ?
C35 B2 1.505(6) . ?
C32 C37 1.405(5) . ?
C13 B1 1.522(6) . ?
C38 C39 1.404(5) . ?
C38 C43 1.384(6) . ?
C23 C24 1.389(6) . ?
C23 C28 1.398(6) . ?
C48 C49 1.384(6) . ?
C48 C53 1.403(6) . ?
C48 B2 1.538(6) . ?
C36 C37 1.380(6) . ?
C16 C17 1.388(6) . ?
C16 C15 1.388(6) . ?
C16 C19 1.524(6) . ?
C37 H37 0.9500 . ?
C1 C2 1.449(6) . ?
C1 C12 1.385(6) . ?
C9 C10 1.408(6) . ?
C9 B1 1.550(6) . ?
C39 C40 1.416(6) . ?
C39 B2 1.537(6) . ?
C42 C41 1.406(6) . ?
C42 C43 1.387(6) . ?
C42 C44 1.528(6) . ?
C17 H17 0.9500 . ?
C3 C2 1.404(6) . ?
C3 C4 1.392(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.369(6) . ?
C24 C25 1.388(6) . ?
C24 C31 1.502(6) . ?
C49 C50 1.393(6) . ?
C54 C51 1.529(6) . ?
C54 C55 1.527(6) . ?
C54 C57 1.531(7) . ?
C54 C56 1.524(7) . ?
C51 C50 1.380(6) . ?
C51 C52 1.390(6) . ?
C2 C7 1.380(6) . ?
C50 H50 0.9500 . ?
C15 H15 0.9500 . ?
C28 C27 1.387(6) . ?
C28 C29 1.512(6) . ?
C41 H41 0.9500 . ?
C43 H43 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.387(6) . ?
C26 C25 1.386(6) . ?
C26 C27 1.385(6) . ?
C26 C30 1.509(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(6) . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C19 C20 1.526(7) . ?
C19 C22 1.518(7) . ?
C19 C21 1.534(7) . ?
C44 C45 1.531(6) . ?
C44 C47 1.517(7) . ?
C44 C46 1.516(7) . ?
C53 H53 0.9500 . ?
C53 C52 1.386(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.397(6) . ?
C11 H11 0.9500 . ?
C52 H52 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.386(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C6 H6 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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 C38 C39 C40 -179.7(4) . . . . ?
O1 C38 C39 B2 1.1(6) . . . . ?
O1 C38 C43 C42 179.6(4) . . . . ?
O2 C36 C37 C32 179.4(4) . . . . ?
O2 C49 C50 C51 -175.5(4) . . . . ?
N2 C18 C13 C14 -178.9(3) . . . . ?
N2 C18 C13 B1 0.3(6) . . . . ?
N2 C18 C17 C16 175.3(4) . . . . ?
N2 C32 C37 C36 174.1(4) . . . . ?
N2 C23 C24 C25 -179.9(4) . . . . ?
N2 C23 C24 C31 1.2(6) . . . . ?
N2 C23 C28 C27 179.3(4) . . . . ?
N2 C23 C28 C29 -0.8(6) . . . . ?
N1 C14 C13 C18 -176.3(3) . . . . ?
N1 C14 C13 B1 4.6(6) . . . . ?
N1 C14 C15 C16 175.4(4) . . . . ?
N1 C8 C1 C2 -0.6(4) . . . . ?
N1 C8 C1 C12 178.6(4) . . . . ?
N1 C8 C9 C10 -176.0(4) . . . . ?
N1 C8 C9 B1 4.5(6) . . . . ?
N1 C3 C2 C1 0.7(4) . . . . ?
N1 C3 C2 C7 -179.0(4) . . . . ?
N1 C3 C4 C5 179.6(4) . . . . ?
C33 C32 C37 C36 -4.6(6) . . . . ?
C14 N1 C8 C1 -172.3(3) . . . . ?
C14 N1 C8 C9 9.2(6) . . . . ?
C14 N1 C3 C2 171.5(4) . . . . ?
C14 N1 C3 C4 -12.1(7) . . . . ?
C14 C13 B1 C33 -173.6(4) . . . . ?
C14 C13 B1 C9 8.1(6) . . . . ?
C8 N1 C14 C13 -13.6(5) . . . . ?
C8 N1 C14 C15 165.8(4) . . . . ?
C8 N1 C3 C2 -1.1(4) . . . . ?
C8 N1 C3 C4 175.3(4) . . . . ?
C8 C1 C2 C3 -0.1(4) . . . . ?
C8 C1 C2 C7 179.6(4) . . . . ?
C8 C1 C12 C11 -1.4(6) . . . . ?
C8 C9 C10 C11 -4.7(6) . . . . ?
C8 C9 B1 C33 169.9(4) . . . . ?
C8 C9 B1 C13 -12.2(5) . . . . ?
C18 N2 C32 C33 -4.4(6) . . . . ?
C18 N2 C32 C37 176.9(4) . . . . ?
C18 N2 C23 C24 -92.0(5) . . . . ?
C18 N2 C23 C28 88.7(4) . . . . ?
C18 C13 B1 C33 7.3(6) . . . . ?
C18 C13 B1 C9 -171.0(4) . . . . ?
C35 C36 C37 C32 -4.1(7) . . . . ?
C32 N2 C18 C13 -2.4(6) . . . . ?
C32 N2 C18 C17 178.6(4) . . . . ?
C32 N2 C23 C24 101.0(4) . . . . ?
C32 N2 C23 C28 -78.3(5) . . . . ?
C32 C33 C34 O1 167.9(3) . . . . ?
C32 C33 C34 C35 -8.6(6) . . . . ?
C32 C33 B1 C13 -13.5(5) . . . . ?
C32 C33 B1 C9 164.5(4) . . . . ?
C34 O1 C38 C39 0.8(6) . . . . ?
C34 O1 C38 C43 -179.8(4) . . . . ?
C34 C33 C32 N2 -168.4(4) . . . . ?
C34 C33 C32 C37 10.2(6) . . . . ?
C34 C33 B1 C13 167.5(4) . . . . ?
C34 C33 B1 C9 -14.6(7) . . . . ?
C34 C35 C36 O2 -178.0(4) . . . . ?
C34 C35 C36 C37 5.7(6) . . . . ?
C34 C35 B2 C48 178.2(4) . . . . ?
C34 C35 B2 C39 -2.5(6) . . . . ?
C13 C14 C15 C16 -5.3(6) . . . . ?
C13 C18 C17 C16 -3.7(6) . . . . ?
C38 O1 C34 C33 179.6(4) . . . . ?
C38 O1 C34 C35 -3.5(6) . . . . ?
C38 C39 C40 C41 -0.3(6) . . . . ?
C38 C39 B2 C35 -0.3(6) . . . . ?
C38 C39 B2 C48 178.9(4) . . . . ?
C23 N2 C18 C13 -168.6(3) . . . . ?
C23 N2 C18 C17 12.4(5) . . . . ?
C23 N2 C32 C33 161.8(4) . . . . ?
C23 N2 C32 C37 -16.9(5) . . . . ?
C23 C24 C25 C26 1.6(6) . . . . ?
C23 C28 C27 C26 -0.3(7) . . . . ?
C48 C49 C50 C51 3.5(7) . . . . ?
C48 C53 C52 C51 1.3(8) . . . . ?
C36 O2 C49 C48 0.4(6) . . . . ?
C36 O2 C49 C50 179.4(4) . . . . ?
C36 C35 C34 O1 -175.3(4) . . . . ?
C36 C35 C34 C33 1.1(6) . . . . ?
C36 C35 B2 C48 -2.1(6) . . . . ?
C36 C35 B2 C39 177.2(4) . . . . ?
C1 C8 C9 C10 5.7(6) . . . . ?
C1 C8 C9 B1 -173.8(4) . . . . ?
C1 C2 C7 C6 179.4(4) . . . . ?
C1 C12 C11 C10 2.3(7) . . . . ?
C9 C8 C1 C2 177.9(4) . . . . ?
C9 C8 C1 C12 -2.9(6) . . . . ?
C9 C10 C11 C12 0.9(7) . . . . ?
C39 C38 C43 C42 -1.0(7) . . . . ?
C39 C40 C41 C42 -0.3(7) . . . . ?
C17 C18 C13 C14 0.1(6) . . . . ?
C17 C18 C13 B1 179.3(4) . . . . ?
C17 C16 C15 C14 1.5(6) . . . . ?
C17 C16 C19 C20 -125.6(5) . . . . ?
C17 C16 C19 C22 -4.3(6) . . . . ?
C17 C16 C19 C21 116.1(5) . . . . ?
C3 N1 C14 C13 174.7(4) . . . . ?
C3 N1 C14 C15 -5.9(6) . . . . ?
C3 N1 C8 C1 1.1(4) . . . . ?
C3 N1 C8 C9 -177.4(4) . . . . ?
C3 C2 C7 C6 -1.0(6) . . . . ?
C3 C4 C5 C6 1.4(7) . . . . ?
C40 C39 B2 C35 -179.4(4) . . . . ?
C40 C39 B2 C48 -0.1(8) . . . . ?
C24 C23 C28 C27 0.0(6) . . . . ?
C24 C23 C28 C29 179.9(4) . . . . ?
C49 O2 C36 C35 -1.4(6) . . . . ?
C49 O2 C36 C37 175.3(4) . . . . ?
C49 C48 C53 C52 -0.6(7) . . . . ?
C49 C48 B2 C35 1.2(6) . . . . ?
C49 C48 B2 C39 -178.0(4) . . . . ?
C54 C51 C50 C49 173.3(4) . . . . ?
C54 C51 C52 C53 -175.6(5) . . . . ?
C2 C1 C12 C11 177.6(4) . . . . ?
C2 C3 C4 C5 -4.3(6) . . . . ?
C2 C7 C6 C5 -1.8(7) . . . . ?
C50 C51 C52 C53 0.3(7) . . . . ?
C15 C14 C13 C18 4.4(6) . . . . ?
C15 C14 C13 B1 -174.8(4) . . . . ?
C15 C16 C17 C18 2.9(6) . . . . ?
C15 C16 C19 C20 55.5(6) . . . . ?
C15 C16 C19 C22 176.8(4) . . . . ?
C15 C16 C19 C21 -62.8(5) . . . . ?
C28 C23 C24 C25 -0.6(6) . . . . ?
C28 C23 C24 C31 -179.5(4) . . . . ?
C41 C42 C43 C38 0.3(6) . . . . ?
C41 C42 C44 C45 -142.6(5) . . . . ?
C41 C42 C44 C47 -23.1(7) . . . . ?
C41 C42 C44 C46 99.4(6) . . . . ?
C43 C38 C39 C40 1.0(6) . . . . ?
C43 C38 C39 B2 -178.3(4) . . . . ?
C43 C42 C41 C40 0.3(7) . . . . ?
C43 C42 C44 C45 39.3(6) . . . . ?
C43 C42 C44 C47 158.9(5) . . . . ?
C43 C42 C44 C46 -78.6(6) . . . . ?
C10 C9 B1 C33 -9.5(7) . . . . ?
C10 C9 B1 C13 168.4(4) . . . . ?
C4 C3 C2 C1 -176.1(4) . . . . ?
C4 C3 C2 C7 4.2(6) . . . . ?
C4 C5 C6 C7 1.7(7) . . . . ?
C25 C26 C27 C28 1.2(7) . . . . ?
C27 C26 C25 C24 -1.9(7) . . . . ?
C19 C16 C17 C18 -176.0(4) . . . . ?
C19 C16 C15 C14 -179.6(4) . . . . ?
C44 C42 C41 C40 -177.8(4) . . . . ?
C44 C42 C43 C38 178.5(4) . . . . ?
C53 C48 C49 O2 177.1(4) . . . . ?
C53 C48 C49 C50 -1.8(7) . . . . ?
C53 C48 B2 C35 -175.9(4) . . . . ?
C53 C48 B2 C39 4.9(8) . . . . ?
C12 C1 C2 C3 -179.2(4) . . . . ?
C12 C1 C2 C7 0.5(8) . . . . ?
C52 C51 C50 C49 -2.6(7) . . . . ?
C31 C24 C25 C26 -179.6(4) . . . . ?
C29 C28 C27 C26 179.8(4) . . . . ?
C30 C26 C25 C24 176.9(4) . . . . ?
C30 C26 C27 C28 -177.6(4) . . . . ?
B2 C35 C34 O1 4.4(6) . . . . ?
B2 C35 C34 C33 -179.2(4) . . . . ?
B2 C35 C36 O2 2.3(6) . . . . ?
B2 C35 C36 C37 -174.0(4) . . . . ?
B2 C48 C49 O2 -0.4(6) . . . . ?
B2 C48 C49 C50 -179.3(4) . . . . ?
B2 C48 C53 C52 176.7(5) . . . . ?
B2 C39 C40 C41 178.8(4) . . . . ?
B1 C33 C32 N2 12.4(6) . . . . ?
B1 C33 C32 C37 -168.9(4) . . . . ?
B1 C33 C34 O1 -13.0(6) . . . . ?
B1 C33 C34 C35 170.5(4) . . . . ?
B1 C9 C10 C11 174.7(4) . . . . ?
C55 C54 C51 C50 139.1(5) . . . . ?
C55 C54 C51 C52 -45.2(6) . . . . ?
C57 C54 C51 C50 18.8(6) . . . . ?
C57 C54 C51 C52 -165.5(4) . . . . ?
C56 C54 C51 C50 -101.1(5) . . . . ?
C56 C54 C51 C52 74.6(6) . . . . ?
