#------------------------------------------------------------------------------
#$Date: 2025-10-06 09:50:59 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302401 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/48/7134861.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_7134861
loop_
_publ_author_name
'Yang, Wenyan'
'Li, Lele'
'Xue, Xinlei'
'Deng, Shengyong'
'Wei, Peifa'
_publ_section_title
;
 Positional isomerism-directed formation of hydrogen-bonded organic
 frameworks with distinct single-crystal transformation pathways.
;
_journal_issue                   70
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13113
_journal_page_last               13116
_journal_paper_doi               10.1039/d5cc03678j
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C56 H54 N2 O'
_chemical_formula_weight         771.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-07-22 deposited with the CCDC.	2025-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                101.789(3)
_cell_angle_beta                 92.489(3)
_cell_angle_gamma                106.180(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7849(3)
_cell_length_b                   15.3986(4)
_cell_length_c                   15.4296(5)
_cell_measurement_reflns_used    10770
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.3860
_cell_measurement_theta_min      2.9220
_cell_volume                     2173.17(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27691
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.304
_diffrn_reflns_theta_min         3.067
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         8706
_refine_ls_number_restraints     422
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0702
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2241
_refine_ls_wR_factor_ref         0.2509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6236
_reflns_number_total             8706
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc03678j2.cif
_cod_data_source_block           6_auto
_cod_depositor_comments
'Adding full bibliography for 7134851--7134861.cif.'
_cod_original_cell_volume        2173.16(12)
_cod_database_code               7134861
_shelx_shelxl_version_number     2018/3
_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_min   0.858
_shelx_estimated_absorpt_t_max   0.949
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
N1 N 0.16691(19) 0.13830(12) 0.76365(15) 0.0526(5) Uani 1 1 d . . . . .
N2 N -0.1023(2) 0.70350(13) 0.92367(17) 0.0600(6) Uani 1 1 d . . . . .
C11 C 0.4813(2) 0.68161(13) 0.77550(14) 0.0396(4) Uani 1 1 d . . . . .
C12 C 0.5478(2) 0.72962(14) 0.71315(14) 0.0441(5) Uani 1 1 d . . . . .
H12 H 0.561229 0.695370 0.657216 0.053 Uiso 1 1 calc R U . . .
C13 C 0.5944(2) 0.82579(14) 0.73124(14) 0.0438(5) Uani 1 1 d . . . . .
H13 H 0.637861 0.856072 0.687257 0.053 Uiso 1 1 calc R U . . .
C14 C 0.5787(2) 0.87877(13) 0.81280(14) 0.0391(4) Uani 1 1 d . . . . .
C15 C 0.5160(2) 0.83093(14) 0.87615(14) 0.0396(4) Uani 1 1 d . . . . .
H15 H 0.505356 0.865105 0.932808 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4692(2) 0.73463(14) 0.85766(14) 0.0405(4) Uani 1 1 d . . . . .
H16 H 0.427981 0.704292 0.902162 0.049 Uiso 1 1 calc R U . . .
C17 C 0.4307(2) 0.57808(14) 0.75243(14) 0.0418(5) Uani 1 1 d . . . . .
C18 C 0.3060(2) 0.52774(14) 0.77678(15) 0.0430(5) Uani 1 1 d . . . . .
C19 C 0.2718(2) 0.42599(14) 0.77075(15) 0.0436(5) Uani 1 1 d . . . . .
C20 C 0.3749(2) 0.38432(14) 0.79125(14) 0.0414(4) Uani 1 1 d . . . . .
H20 H 0.471264 0.421847 0.807544 0.050 Uiso 1 1 calc R U . . .
C21 C 0.3422(2) 0.29078(14) 0.78875(14) 0.0415(4) Uani 1 1 d . . . . .
H21 H 0.416231 0.265567 0.803136 0.050 Uiso 1 1 calc R U . . .
C22 C 0.2012(2) 0.23180(14) 0.76527(15) 0.0449(5) Uani 1 1 d . . . . .
C23 C 0.0971(2) 0.27346(15) 0.74438(18) 0.0526(6) Uani 1 1 d . . . . .
H23 H 0.000597 0.236336 0.727867 0.063 Uiso 1 1 calc R U . . .
C24 C 0.1325(2) 0.36711(15) 0.74742(18) 0.0524(6) Uani 1 1 d . . . . .
H24 H 0.058917 0.392707 0.733025 0.063 Uiso 1 1 calc R U . . .
C25 C 0.5242(2) 0.53216(13) 0.69813(14) 0.0426(5) Uani 1 1 d . . . . .
C26 C 0.4696(3) 0.4678(2) 0.61817(16) 0.0630(6) Uani 1 1 d . . . . .
H26 H 0.371566 0.454026 0.596957 0.076 Uiso 1 1 calc R U . . .
C27 C 0.5559(4) 0.4237(2) 0.56912(18) 0.0766(9) Uani 1 1 d . . . . .
H27 H 0.515096 0.380427 0.514684 0.092 Uiso 1 1 calc R U . . .
C28 C 0.6982(4) 0.43979(19) 0.59591(16) 0.0644(7) Uani 1 1 d . . . . .
C29 C 0.7521(3) 0.50405(17) 0.67427(17) 0.0559(6) Uani 1 1 d . . . . .
H29 H 0.850025 0.517169 0.695320 0.067 Uiso 1 1 calc R U . . .
C30 C 0.6683(2) 0.55047(14) 0.72375(15) 0.0456(5) Uani 1 1 d . . . . .
H30 H 0.711046 0.595948 0.776522 0.055 Uiso 1 1 calc R U . . .
C31 C 0.1951(2) 0.57094(13) 0.81227(17) 0.0472(5) Uani 1 1 d . . . . .
C32 C 0.1570(2) 0.63806(15) 0.77637(19) 0.0518(6) Uani 1 1 d . . . . .
H32 H 0.199340 0.654443 0.725496 0.062 Uiso 1 1 calc R U . . .
C33 C 0.0601(2) 0.68139(15) 0.8120(2) 0.0562(6) Uani 1 1 d . . . . .
H33 H 0.038983 0.727640 0.786046 0.067 Uiso 1 1 calc R U . . .
C34 C -0.0083(2) 0.65862(14) 0.88633(18) 0.0515(6) Uani 1 1 d . . . . .
C35 C 0.0241(2) 0.58736(15) 0.91931(17) 0.0504(5) Uani 1 1 d . . . . .
H35 H -0.023388 0.567240 0.967271 0.060 Uiso 1 1 calc R U . . .
C36 C 0.1236(2) 0.54585(14) 0.88340(17) 0.0481(5) Uani 1 1 d . . . . .
H36 H 0.143862 0.498593 0.908202 0.058 Uiso 1 1 calc R U . . .
C37 C 0.6653(2) 1.12621(14) 0.77950(15) 0.0414(4) Uani 1 1 d . . . . .
C38 C -0.1740(3) 0.67837(19) 0.99955(19) 0.0655(7) Uani 1 1 d . . . . .
H38A H -0.200704 0.732396 1.032665 0.079 Uiso 1 1 calc R U . . .
H38B H -0.106045 0.664197 1.039992 0.079 Uiso 1 1 calc R U . . .
C39 C -0.3061(3) 0.5965(2) 0.97469(18) 0.0635(7) Uani 1 1 d . . . . .
H39A H -0.377270 0.611594 0.938514 0.095 Uiso 1 1 calc R U . . .
H39B H -0.345799 0.581438 1.028869 0.095 Uiso 1 1 calc R U . . .
H39C H -0.281378 0.542972 0.940474 0.095 Uiso 1 1 calc R U . . .
C40 C -0.1395(3) 0.77505(16) 0.8867(2) 0.0625(7) Uani 1 1 d . . . . .
H40A H -0.236013 0.777008 0.901843 0.075 Uiso 1 1 calc R U . . .
H40B H -0.143746 0.757772 0.820965 0.075 Uiso 1 1 calc R U . . .
C41 C -0.0346(3) 0.87128(18) 0.9201(3) 0.0762(9) Uani 1 1 d . . . . .
H41A H -0.067762 0.916192 0.894819 0.114 Uiso 1 1 calc R U . . .
H41B H 0.060032 0.871084 0.901866 0.114 Uiso 1 1 calc R U . . .
H41C H -0.028405 0.888615 0.985226 0.114 Uiso 1 1 calc R U . . .
C42 C 0.7461(2) 1.32086(16) 0.81615(19) 0.0564(6) Uani 1 1 d . . . . .
H42 H 0.772548 1.386710 0.827911 0.068 Uiso 1 1 calc R U . . .
C43 C 0.6257(2) 0.98173(13) 0.83145(14) 0.0394(4) Uani 1 1 d . . . . .
C44 C 0.6223(2) 1.02769(13) 0.76394(14) 0.0392(4) Uani 1 1 d . . . . .
H44 H 0.590054 0.992315 0.704903 0.047 Uiso 1 1 calc R U . . .
C45 C 0.6649(2) 1.17401(15) 0.71042(16) 0.0480(5) Uani 1 1 d . . . . .
H45 H 0.636892 1.139743 0.650660 0.058 Uiso 1 1 calc R U . . .
C46 C 0.7492(2) 1.27746(15) 0.88463(18) 0.0529(5) Uani 1 1 d . . . . .
H46 H 0.777758 1.313447 0.943759 0.063 Uiso 1 1 calc R U . . .
C47 C 0.7100(2) 1.17875(14) 0.86852(15) 0.0445(5) Uani 1 1 d . . . . .
C48 C 0.7148(2) 1.13083(15) 0.93685(16) 0.0474(5) Uani 1 1 d . . . . .
H48 H 0.746624 1.165205 0.996259 0.057 Uiso 1 1 calc R U . . .
C49 C 0.6746(2) 1.03575(15) 0.91936(15) 0.0451(5) Uani 1 1 d . . . . .
H49 H 0.679511 1.005478 0.966731 0.054 Uiso 1 1 calc R U . . .
C50 C 0.7042(3) 1.26871(16) 0.72839(19) 0.0553(6) Uani 1 1 d . . . . .
H50 H 0.703174 1.299571 0.681083 0.066 Uiso 1 1 calc R U . . .
C54 C 0.0194(2) 0.08037(15) 0.7488(2) 0.0575(6) Uani 1 1 d . . . . .
H54A H -0.041071 0.116310 0.779509 0.069 Uiso 1 1 calc R U . . .
H54B H 0.011765 0.026421 0.775919 0.069 Uiso 1 1 calc R U . . .
C55 C -0.0379(3) 0.04549(19) 0.6516(2) 0.0705(8) Uani 1 1 d . . . . .
H55A H 0.020418 0.008950 0.620788 0.106 Uiso 1 1 calc R U . . .
H55B H -0.033894 0.098413 0.624638 0.106 Uiso 1 1 calc R U . . .
H55C H -0.137247 0.006481 0.646192 0.106 Uiso 1 1 calc R U . . .
C56 C 0.2762(2) 0.09401(15) 0.77913(17) 0.0502(5) Uani 1 1 d . . . . .
H56A H 0.365239 0.126201 0.756739 0.060 Uiso 1 1 calc R U . . .
H56B H 0.244325 0.028948 0.744409 0.060 Uiso 1 1 calc R U . . .
C57 C 0.3086(3) 0.09444(18) 0.87519(19) 0.0590(6) Uani 1 1 d . . . . .
H57A H 0.379123 0.060904 0.880418 0.088 Uiso 1 1 calc R U . . .
H57B H 0.220553 0.064049 0.898448 0.088 Uiso 1 1 calc R U . . .
H57C H 0.347233 0.158632 0.909454 0.088 Uiso 1 1 calc R U . . .
C2 C 0.9659(6) 0.4426(5) 0.5666(4) 0.0817(15) Uani 0.569(3) 1 d D U P A 1
H2 H 1.002590 0.498922 0.610328 0.098 Uiso 0.569(3) 1 calc R U P A 1
C3 C 1.0575(6) 0.4028(5) 0.5222(4) 0.0878(15) Uani 0.569(3) 1 d D U P A 1
H3 H 1.157666 0.432305 0.533945 0.105 Uiso 0.569(3) 1 calc R U P A 1
C4 C 1.0034(6) 0.3148(4) 0.4562(3) 0.0667(11) Uani 0.569(3) 1 d D U P A 1
C5 C 0.8535(6) 0.2770(4) 0.4344(4) 0.0535(11) Uani 0.569(3) 1 d D U P A 1
C6 C 0.7629(5) 0.3213(3) 0.4818(3) 0.0478(8) Uani 0.569(3) 1 d D U P A 1
H6 H 0.662330 0.295577 0.467430 0.057 Uiso 0.569(3) 1 calc R U P A 1
C7 C 0.8012(6) 0.1983(3) 0.3630(4) 0.0719(12) Uani 0.569(3) 1 d D U P A 1
H7 H 0.700847 0.172912 0.347227 0.086 Uiso 0.569(3) 1 calc R U P A 1
C8 C 0.8914(7) 0.1578(3) 0.3161(4) 0.0772(14) Uani 0.569(3) 1 d D U P A 1
H8 H 0.854061 0.106656 0.266831 0.093 Uiso 0.569(3) 1 calc R U P A 1
C9 C 1.0395(7) 0.1922(4) 0.3412(4) 0.0737(13) Uani 0.569(3) 1 d D U P A 1
H9 H 1.101436 0.160931 0.311613 0.088 Uiso 0.569(3) 1 calc R U P A 1
C10 C 1.0954(8) 0.2692(6) 0.4068(4) 0.0791(14) Uani 0.569(3) 1 d D U P A 1
H10 H 1.196240 0.293442 0.420453 0.095 Uiso 0.569(3) 1 calc R U P A 1
C58 C 0.8144(6) 0.4007(4) 0.5484(3) 0.0459(10) Uani 0.569(3) 1 d D U P A 1
C2A C 0.6607(7) 0.2821(4) 0.4839(4) 0.0601(14) Uani 0.431(3) 1 d D U P A 2
H2A H 0.559353 0.263615 0.481803 0.072 Uiso 0.431(3) 1 calc R U P A 2
C3A C 0.7277(7) 0.2246(4) 0.4355(5) 0.0660(14) Uani 0.431(3) 1 d D U P A 2
H3A H 0.672188 0.165767 0.401112 0.079 Uiso 0.431(3) 1 calc R U P A 2
C4A C 0.8798(8) 0.2514(5) 0.4358(6) 0.0581(16) Uani 0.431(3) 1 d D U P A 2
C5A C 0.9589(7) 0.3379(4) 0.4894(4) 0.0600(12) Uani 0.431(3) 1 d D U P A 2
C6A C 0.8873(9) 0.3961(5) 0.5386(5) 0.0580(14) Uani 0.431(3) 1 d D U P A 2
H6A H 0.941245 0.455149 0.573416 0.070 Uiso 0.431(3) 1 calc R U P A 2
C7A C 1.1054(8) 0.3645(5) 0.4877(5) 0.0714(15) Uani 0.431(3) 1 d D U P A 2
H7A H 1.160816 0.423500 0.521975 0.086 Uiso 0.431(3) 1 calc R U P A 2
C8A C 1.1714(9) 0.3094(5) 0.4390(5) 0.0707(16) Uani 0.431(3) 1 d D U P A 2
H8A H 1.272115 0.330456 0.437716 0.085 Uiso 0.431(3) 1 calc R U P A 2
C9A C 1.0929(8) 0.2200(5) 0.3893(6) 0.0629(16) Uani 0.431(3) 1 d D U P A 2
H9A H 1.142709 0.180430 0.358508 0.075 Uiso 0.431(3) 1 calc R U P A 2
C10A C 0.9519(7) 0.1902(5) 0.3847(5) 0.0643(13) Uani 0.431(3) 1 d D U P A 2
H10A H 0.899455 0.131096 0.349391 0.077 Uiso 0.431(3) 1 calc R U P A 2
C1A C 0.7421(7) 0.3692(4) 0.5372(4) 0.0439(12) Uani 0.431(3) 1 d D U P A 2
O2 O -0.5032(8) 0.0369(6) 0.4952(5) 0.122(3) Uani 0.5 1 d D U P B -1
O3 O -0.3355(13) -0.0256(9) 0.4546(5) 0.171(4) Uani 0.5 1 d D U P B -1
C1B C -0.4822(13) -0.0836(10) 0.5514(6) 0.136(4) Uani 0.5 1 d D U P B -1
H1BA H -0.491439 -0.048240 0.610188 0.204 Uiso 0.5 1 calc R U P B -1
H1BB H -0.421033 -0.123063 0.558047 0.204 Uiso 0.5 1 calc R U P B -1
H1BC H -0.577081 -0.122554 0.522971 0.204 Uiso 0.5 1 calc R U P B -1
C1C C -0.4197(14) -0.0210(10) 0.4974(9) 0.145(4) Uani 0.5 1 d D U P B -1
C1D C -0.562(2) 0.1048(15) 0.4794(12) 0.248(9) Uani 0.5 1 d D U P B -1
H1DA H -0.606716 0.086895 0.417107 0.297 Uiso 0.5 1 calc R U P B -1
H1DB H -0.484230 0.163773 0.486352 0.297 Uiso 0.5 1 calc R U P B -1
C1E C -0.6678(12) 0.1193(12) 0.5390(6) 0.154(5) Uani 0.5 1 d D U P B -1
H1EA H -0.707091 0.167223 0.524495 0.232 Uiso 0.5 1 calc R U P B -1
H1EB H -0.622908 0.139318 0.600589 0.232 Uiso 0.5 1 calc R U P B -1
H1EC H -0.744998 0.061203 0.532092 0.232 Uiso 0.5 1 calc R U P B -1
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'
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
C22 N1 C54 121.19(17) . . ?
C22 N1 C56 121.69(18) . . ?
C54 N1 C56 117.09(17) . . ?
C34 N2 C38 121.1(2) . . ?
C34 N2 C40 121.7(2) . . ?
C38 N2 C40 117.2(2) . . ?
C16 C11 C12 117.08(18) . . ?
C16 C11 C17 123.23(17) . . ?
C12 C11 C17 119.68(18) . . ?
C13 C12 C11 121.61(19) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 121.14(19) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 117.35(18) . . ?
C13 C14 C43 121.14(18) . . ?
C15 C14 C43 121.51(18) . . ?
C16 C15 C14 121.30(19) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C11 121.47(18) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C18 C17 C25 121.50(18) . . ?
C18 C17 C11 123.10(19) . . ?
C25 C17 C11 115.38(16) . . ?
C17 C18 C19 122.37(18) . . ?
C17 C18 C31 122.33(18) . . ?
C19 C18 C31 115.29(17) . . ?
C24 C19 C20 115.92(18) . . ?
C24 C19 C18 121.55(18) . . ?
C20 C19 C18 122.48(18) . . ?
C21 C20 C19 122.45(18) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C20 C21 C22 121.29(18) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
N1 C22 C23 121.78(19) . . ?
N1 C22 C21 121.79(18) . . ?
C23 C22 C21 116.43(18) . . ?
C24 C23 C22 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C19 122.72(19) . . ?
C23 C24 H24 118.6 . . ?
C19 C24 H24 118.6 . . ?
C30 C25 C26 116.3(2) . . ?
C30 C25 C17 122.47(19) . . ?
C26 C25 C17 121.2(2) . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 122.7(3) . . ?
C28 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C29 C28 C27 116.2(2) . . ?
C29 C28 C1A 137.3(4) . . ?
C27 C28 C1A 105.5(4) . . ?
C29 C28 C58 113.3(3) . . ?
C27 C28 C58 130.4(3) . . ?
C28 C29 C30 122.2(3) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C25 C30 C29 121.6(2) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C36 C31 C32 116.3(2) . . ?
C36 C31 C18 121.33(18) . . ?
C32 C31 C18 122.3(2) . . ?
C33 C32 C31 122.3(2) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C32 C33 C34 121.4(2) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
N2 C34 C35 122.2(2) . . ?
N2 C34 C33 121.6(2) . . ?
C35 C34 C33 116.2(2) . . ?
C36 C35 C34 121.4(2) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C31 122.2(2) . . ?
C35 C36 H36 118.9 . . ?
C31 C36 H36 118.9 . . ?
C45 C37 C44 122.8(2) . . ?
C45 C37 C47 118.75(19) . . ?
C44 C37 C47 118.49(19) . . ?
N2 C38 C39 113.9(2) . . ?
N2 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
N2 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2 C40 C41 113.6(2) . . ?
N2 C40 H40A 108.8 . . ?
C41 C40 H40A 108.8 . . ?
N2 C40 H40B 108.8 . . ?
C41 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C46 C42 C50 120.3(2) . . ?
C46 C42 H42 119.8 . . ?
C50 C42 H42 119.8 . . ?
C44 C43 C49 118.09(18) . . ?
C44 C43 C14 120.82(18) . . ?
C49 C43 C14 121.09(18) . . ?
C43 C44 C37 122.33(19) . . ?
C43 C44 H44 118.8 . . ?
C37 C44 H44 118.8 . . ?
C50 C45 C37 120.9(2) . . ?
C50 C45 H45 119.5 . . ?
C37 C45 H45 119.5 . . ?
C42 C46 C47 120.8(2) . . ?
C42 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C48 C47 C37 118.56(19) . . ?
C48 C47 C46 122.8(2) . . ?
C37 C47 C46 118.6(2) . . ?
C49 C48 C47 121.4(2) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C48 C49 C43 121.05(19) . . ?
C48 C49 H49 119.5 . . ?
C43 C49 H49 119.5 . . ?
C45 C50 C42 120.6(2) . . ?
C45 C50 H50 119.7 . . ?
C42 C50 H50 119.7 . . ?
N1 C54 C55 113.6(2) . . ?
N1 C54 H54A 108.8 . . ?
C55 C54 H54A 108.8 . . ?
N1 C54 H54B 108.8 . . ?
C55 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N1 C56 C57 113.8(2) . . ?
N1 C56 H56A 108.8 . . ?
C57 C56 H56A 108.8 . . ?
N1 C56 H56B 108.8 . . ?
C57 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C3 C2 C58 120.7(5) . . ?
C3 C2 H2 119.6 . . ?
C58 C2 H2 119.6 . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C10 118.4(6) . . ?
C5 C4 C3 118.2(5) . . ?
C10 C4 C3 123.1(5) . . ?
C6 C5 C4 118.9(5) . . ?
C6 C5 C7 122.6(5) . . ?
C4 C5 C7 118.5(5) . . ?
C58 C6 C5 122.5(4) . . ?
C58 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C8 C7 C5 121.7(5) . . ?
C8 C7 H7 119.2 . . ?
C5 C7 H7 119.2 . . ?
C7 C8 C9 119.7(6) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120.9(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C4 120.7(6) . . ?
C9 C10 H10 119.7 . . ?
C4 C10 H10 119.7 . . ?
C6 C58 C2 118.8(5) . . ?
C6 C58 C28 115.9(4) . . ?
C2 C58 C28 125.3(4) . . ?
C3A C2A C1A 120.1(6) . . ?
C3A C2A H2A 119.9 . . ?
C1A C2A H2A 119.9 . . ?
C2A C3A C4A 121.2(6) . . ?
C2A C3A H3A 119.4 . . ?
C4A C3A H3A 119.4 . . ?
C5A C4A C3A 117.9(6) . . ?
C5A C4A C10A 120.6(6) . . ?
C3A C4A C10A 121.5(6) . . ?
C7A C5A C4A 117.7(6) . . ?
C7A C5A C6A 122.4(6) . . ?
C4A C5A C6A 119.8(6) . . ?
C1A C6A C5A 121.2(6) . . ?
C1A C6A H6A 119.4 . . ?
C5A C6A H6A 119.4 . . ?
C8A C7A C5A 121.6(7) . . ?
C8A C7A H7A 119.2 . . ?
C5A C7A H7A 119.2 . . ?
C7A C8A C9A 120.7(7) . . ?
C7A C8A H8A 119.6 . . ?
C9A C8A H8A 119.6 . . ?
C10A C9A C8A 121.6(7) . . ?
C10A C9A H9A 119.2 . . ?
C8A C9A H9A 119.2 . . ?
C9A C10A C4A 117.6(7) . . ?
C9A C10A H10A 121.2 . . ?
C4A C10A H10A 121.2 . . ?
C6A C1A C2A 119.7(5) . . ?
C6A C1A C28 109.6(5) . . ?
C2A C1A C28 130.7(5) . . ?
C1C O2 C1D 165.2(14) . . ?
C1C C1B H1BA 109.5 . . ?
C1C C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C1C C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
O3 C1C O2 124.2(14) . . ?
O3 C1C C1B 127.4(15) . . ?
O2 C1C C1B 107.4(13) . . ?
O2 C1D C1E 112.5(16) . . ?
O2 C1D H1DA 109.1 . . ?
C1E C1D H1DA 109.1 . . ?
O2 C1D H1DB 109.1 . . ?
C1E C1D H1DB 109.1 . . ?
H1DA C1D H1DB 107.8 . . ?
C1D C1E H1EA 109.5 . . ?
C1D C1E H1EB 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
C1D C1E H1EC 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 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
N1 C22 1.379(3) . ?
N1 C54 1.450(3) . ?
N1 C56 1.455(3) . ?
N2 C34 1.376(3) . ?
N2 C38 1.455(4) . ?
N2 C40 1.461(3) . ?
C11 C16 1.390(3) . ?
C11 C12 1.404(3) . ?
C11 C17 1.492(3) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(3) . ?
C14 C43 1.485(3) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.365(3) . ?
C17 C25 1.491(3) . ?
C18 C19 1.490(3) . ?
C18 C31 1.492(3) . ?
C19 C24 1.395(3) . ?
C19 C20 1.395(3) . ?
C20 C21 1.378(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.408(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.404(3) . ?
C23 C24 1.376(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.382(3) . ?
C25 C26 1.392(3) . ?
C26 C27 1.384(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(4) . ?
C28 C1A 1.442(6) . ?
C28 C58 1.570(6) . ?
C29 C30 1.387(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.390(3) . ?
C31 C32 1.395(3) . ?
C32 C33 1.376(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.409(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.404(3) . ?
C35 C36 1.384(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C45 1.414(3) . ?
C37 C44 1.422(3) . ?
C37 C47 1.424(3) . ?
C38 C39 1.503(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.520(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C46 1.364(4) . ?
C42 C50 1.404(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(3) . ?
C43 C49 1.422(3) . ?
C44 H44 0.9500 . ?
C45 C50 1.365(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.425(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.411(3) . ?
C48 C49 1.371(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C54 C55 1.512(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.501(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C2 C3 1.355(8) . ?
C2 C58 1.432(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.464(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(7) . ?
C4 C10 1.441(8) . ?
C5 C6 1.406(7) . ?
C5 C7 1.417(8) . ?
C6 C58 1.379(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.367(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.353(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C2A C3A 1.366(8) . ?
C2A C1A 1.416(8) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.428(9) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.406(9) . ?
C4A C10A 1.457(9) . ?
C5A C7A 1.380(9) . ?
C5A C6A 1.411(9) . ?
C6A C1A 1.362(8) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.338(9) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.414(10) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.320(9) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
O2 C1C 1.371(13) . ?
O2 C1D 1.380(17) . ?
O3 C1C 1.086(13) . ?
C1B C1C 1.429(13) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1D C1E 1.450(14) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 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
C16 C11 C12 C13 -2.5(3) . . . . ?
C17 C11 C12 C13 178.97(19) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C12 C13 C14 C15 1.0(3) . . . . ?
C12 C13 C14 C43 -178.66(18) . . . . ?
C13 C14 C15 C16 -1.1(3) . . . . ?
C43 C14 C15 C16 178.51(17) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C12 C11 C16 C15 2.3(3) . . . . ?
C17 C11 C16 C15 -179.18(17) . . . . ?
C16 C11 C17 C18 40.2(3) . . . . ?
C12 C11 C17 C18 -141.3(2) . . . . ?
C16 C11 C17 C25 -141.4(2) . . . . ?
C12 C11 C17 C25 37.0(3) . . . . ?
C25 C17 C18 C19 15.2(3) . . . . ?
C11 C17 C18 C19 -166.57(19) . . . . ?
C25 C17 C18 C31 -165.54(19) . . . . ?
C11 C17 C18 C31 12.7(3) . . . . ?
C17 C18 C19 C24 -144.2(2) . . . . ?
C31 C18 C19 C24 36.5(3) . . . . ?
C17 C18 C19 C20 38.4(3) . . . . ?
C31 C18 C19 C20 -140.9(2) . . . . ?
C24 C19 C20 C21 0.0(3) . . . . ?
C18 C19 C20 C21 177.6(2) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C54 N1 C22 C23 -6.2(4) . . . . ?
C56 N1 C22 C23 175.6(2) . . . . ?
C54 N1 C22 C21 173.2(2) . . . . ?
C56 N1 C22 C21 -5.0(4) . . . . ?
C20 C21 C22 N1 -179.2(2) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
N1 C22 C23 C24 179.1(2) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C19 0.2(4) . . . . ?
C20 C19 C24 C23 -0.1(4) . . . . ?
C18 C19 C24 C23 -177.7(2) . . . . ?
C18 C17 C25 C30 -127.3(2) . . . . ?
C11 C17 C25 C30 54.3(3) . . . . ?
C18 C17 C25 C26 52.6(3) . . . . ?
C11 C17 C25 C26 -125.8(2) . . . . ?
C30 C25 C26 C27 1.6(4) . . . . ?
C17 C25 C26 C27 -178.4(2) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C26 C27 C28 C29 -1.1(4) . . . . ?
C26 C27 C28 C1A 169.4(3) . . . . ?
C26 C27 C28 C58 -177.0(3) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C1A C28 C29 C30 -166.6(4) . . . . ?
C58 C28 C29 C30 176.4(3) . . . . ?
C26 C25 C30 C29 -2.8(3) . . . . ?
C17 C25 C30 C29 177.15(19) . . . . ?
C28 C29 C30 C25 2.2(3) . . . . ?
C17 C18 C31 C36 -138.7(2) . . . . ?
C19 C18 C31 C36 40.7(3) . . . . ?
C17 C18 C31 C32 41.5(3) . . . . ?
C19 C18 C31 C32 -139.2(2) . . . . ?
C36 C31 C32 C33 3.6(3) . . . . ?
C18 C31 C32 C33 -176.5(2) . . . . ?
C31 C32 C33 C34 -1.3(4) . . . . ?
C38 N2 C34 C35 -0.4(3) . . . . ?
C40 N2 C34 C35 -177.6(2) . . . . ?
C38 N2 C34 C33 179.1(2) . . . . ?
C40 N2 C34 C33 1.9(3) . . . . ?
C32 C33 C34 N2 178.2(2) . . . . ?
C32 C33 C34 C35 -2.2(3) . . . . ?
N2 C34 C35 C36 -177.1(2) . . . . ?
C33 C34 C35 C36 3.4(3) . . . . ?
C34 C35 C36 C31 -1.1(4) . . . . ?
C32 C31 C36 C35 -2.4(3) . . . . ?
C18 C31 C36 C35 177.7(2) . . . . ?
C34 N2 C38 C39 -83.3(3) . . . . ?
C40 N2 C38 C39 94.0(3) . . . . ?
C34 N2 C40 C41 -85.3(3) . . . . ?
C38 N2 C40 C41 97.5(3) . . . . ?
C13 C14 C43 C44 30.8(3) . . . . ?
C15 C14 C43 C44 -148.87(19) . . . . ?
C13 C14 C43 C49 -149.7(2) . . . . ?
C15 C14 C43 C49 30.7(3) . . . . ?
C49 C43 C44 C37 -0.2(3) . . . . ?
C14 C43 C44 C37 179.43(17) . . . . ?
C45 C37 C44 C43 178.70(19) . . . . ?
C47 C37 C44 C43 -1.6(3) . . . . ?
C44 C37 C45 C50 178.63(19) . . . . ?
C47 C37 C45 C50 -1.1(3) . . . . ?
C50 C42 C46 C47 0.0(4) . . . . ?
C45 C37 C47 C48 -177.90(19) . . . . ?
C44 C37 C47 C48 2.4(3) . . . . ?
C45 C37 C47 C46 1.5(3) . . . . ?
C44 C37 C47 C46 -178.20(18) . . . . ?
C42 C46 C47 C48 178.4(2) . . . . ?
C42 C46 C47 C37 -1.0(3) . . . . ?
C37 C47 C48 C49 -1.5(3) . . . . ?
C46 C47 C48 C49 179.1(2) . . . . ?
C47 C48 C49 C43 -0.3(3) . . . . ?
C44 C43 C49 C48 1.2(3) . . . . ?
C14 C43 C49 C48 -178.44(18) . . . . ?
C37 C45 C50 C42 0.1(3) . . . . ?
C46 C42 C50 C45 0.5(4) . . . . ?
C22 N1 C54 C55 83.9(3) . . . . ?
C56 N1 C54 C55 -97.8(3) . . . . ?
C22 N1 C56 C57 89.8(3) . . . . ?
C54 N1 C56 C57 -88.5(3) . . . . ?
C58 C2 C3 C4 -1.6(11) . . . . ?
C2 C3 C4 C5 5.7(10) . . . . ?
C2 C3 C4 C10 179.9(6) . . . . ?
C10 C4 C5 C6 -179.6(5) . . . . ?
C3 C4 C5 C6 -5.1(8) . . . . ?
C10 C4 C5 C7 -2.3(8) . . . . ?
C3 C4 C5 C7 172.3(6) . . . . ?
C4 C5 C6 C58 0.5(7) . . . . ?
C7 C5 C6 C58 -176.7(5) . . . . ?
C6 C5 C7 C8 178.1(5) . . . . ?
C4 C5 C7 C8 0.9(8) . . . . ?
C5 C7 C8 C9 2.7(8) . . . . ?
C7 C8 C9 C10 -5.0(9) . . . . ?
C8 C9 C10 C4 3.7(10) . . . . ?
C5 C4 C10 C9 0.0(9) . . . . ?
C3 C4 C10 C9 -174.2(6) . . . . ?
C5 C6 C58 C2 3.7(7) . . . . ?
C5 C6 C58 C28 -178.7(4) . . . . ?
C3 C2 C58 C6 -3.1(9) . . . . ?
C3 C2 C58 C28 179.6(5) . . . . ?
C29 C28 C58 C6 165.2(3) . . . . ?
C27 C28 C58 C6 -18.8(5) . . . . ?
C29 C28 C58 C2 -17.3(6) . . . . ?
C27 C28 C58 C2 158.7(5) . . . . ?
C1A C2A C3A C4A -1.4(11) . . . . ?
C2A C3A C4A C5A 1.7(12) . . . . ?
C2A C3A C4A C10A 179.7(7) . . . . ?
C3A C4A C5A C7A -178.4(7) . . . . ?
C10A C4A C5A C7A 3.5(11) . . . . ?
C3A C4A C5A C6A -1.7(11) . . . . ?
C10A C4A C5A C6A -179.8(7) . . . . ?
C7A C5A C6A C1A 178.1(7) . . . . ?
C4A C5A C6A C1A 1.6(11) . . . . ?
C4A C5A C7A C8A -1.8(11) . . . . ?
C6A C5A C7A C8A -178.4(7) . . . . ?
C5A C7A C8A C9A -2.0(12) . . . . ?
C7A C8A C9A C10A 4.3(12) . . . . ?
C8A C9A C10A C4A -2.5(11) . . . . ?
C5A C4A C10A C9A -1.4(11) . . . . ?
C3A C4A C10A C9A -179.4(8) . . . . ?
C5A C6A C1A C2A -1.3(10) . . . . ?
C5A C6A C1A C28 177.6(5) . . . . ?
C3A C2A C1A C6A 1.2(10) . . . . ?
C3A C2A C1A C28 -177.4(6) . . . . ?
C29 C28 C1A C6A -32.2(7) . . . . ?
C27 C28 C1A C6A 160.4(5) . . . . ?
C29 C28 C1A C2A 146.5(6) . . . . ?
C27 C28 C1A C2A -20.8(7) . . . . ?
C1D O2 C1C O3 -11(5) . . . . ?
C1D O2 C1C C1B 180(4) . . . . ?
C1C O2 C1D C1E -166(3) . . . . ?
