#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:08:00 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300584 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/42/1574218.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_1574218
loop_
_publ_author_name
'Chen, Xu-Lang'
'Yu, Si-Qian'
'Zheng, Zi-You'
'Cheng, Zhao-Yi'
'Chen, An-Na'
'Liang, Jia-Qi'
'Sun, Xin'
'Zheng, Chunyang'
'Huang, Xiaohuan'
'Gong, Han-Yuan'
_publ_section_title
;
 Adaptive nitrogen-containing buckybowl: a versatile receptor for curved
 and planar aromatic molecules
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              7537
_journal_page_last               7543
_journal_paper_doi               10.1039/D5SC00988J
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C66 H54 N2 O2'
_chemical_formula_weight         907.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-03-22 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.763(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.9514(9)
_cell_length_b                   7.1173(7)
_cell_length_c                   18.5132(9)
_cell_measurement_reflns_used    6835
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      62.467
_cell_measurement_theta_min      3.219
_cell_volume                     2343.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24729
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        62.467
_diffrn_reflns_theta_max         62.467
_diffrn_reflns_theta_min         3.219
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59062
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 1281 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6835
_refine_ls_number_restraints     681
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0878
_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)+(0.1273P)²+1.7500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2223
_refine_ls_wR_factor_ref         0.2509
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    0.829
_reflns_Friedel_fraction_max     0.829
_reflns_number_gt                4434
_reflns_number_total             6835
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00988j2.cif
_cod_data_source_block           c
_cod_depositor_comments          'Adding full bibliography for 1574218.cif.'
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               1574218
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'
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 0.6678(8) 0.1827(19) 0.7672(7) 0.0446(13) Uani 0.5 1 d . . P A 1
O2 O 0.3077(10) 0.248(2) 0.2284(7) 0.0446(13) Uani 0.5 1 d . . P A 1
N1 N 0.5552(9) 0.100(3) 0.5776(8) 0.0446(13) Uani 0.5 1 d . . P A 1
N2 N 0.4293(7) 0.098(2) 0.4221(7) 0.0446(13) Uani 0.5 1 d D . P A 1
C1 C 0.5087(12) 0.128(3) 0.6294(11) 0.0462(10) Uani 0.5 1 d . . P A 1
C2 C 0.4280(10) 0.124(2) 0.6074(10) 0.0462(10) Uani 0.5 1 d . . P A 1
C3 C 0.3905(12) 0.149(2) 0.6718(11) 0.0462(10) Uani 0.5 1 d D . P A 1
H3A H 0.337175 0.140911 0.665069 0.055 Uiso 0.5 1 calc R U P A 1
C4 C 0.4274(9) 0.184(2) 0.7453(10) 0.0462(10) Uani 0.5 1 d D . P A 1
C5 C 0.5004(11) 0.222(3) 0.7711(11) 0.0462(10) Uani 0.5 1 d D . P A 1
H5A H 0.520650 0.264026 0.818327 0.055 Uiso 0.5 1 calc R U P A 1
C6 C 0.5373(11) 0.185(3) 0.7138(12) 0.0462(10) Uani 0.5 1 d . . P A 1
C7 C 0.6210(12) 0.193(4) 0.7155(15) 0.0462(10) Uani 0.5 1 d . . P A 1
C8 C 0.6670(13) 0.196(3) 0.6479(12) 0.0462(10) Uani 0.5 1 d . . P A 1
C9 C 0.6310(9) 0.145(3) 0.5809(11) 0.0462(10) Uani 0.5 1 d . . P A 1
C10 C 0.6429(17) 0.149(4) 0.5021(15) 0.0462(10) Uani 0.5 1 d . . P A 1
C11 C 0.7226(9) 0.186(3) 0.5075(12) 0.0462(10) Uani 0.5 1 d D . P A 1
H11A H 0.743501 0.187691 0.462960 0.055 Uiso 0.5 1 calc R U P A 1
C12 C 0.7671(9) 0.215(4) 0.5643(11) 0.0462(10) Uani 0.5 1 d D . P A 1
C13 C 0.7453(10) 0.226(3) 0.6342(11) 0.0462(10) Uani 0.5 1 d D . P A 1
H13A H 0.760188 0.352332 0.653378 0.055 Uiso 0.5 1 calc R U P A 1
H13B H 0.776742 0.134574 0.665065 0.055 Uiso 0.5 1 calc R U P A 1
C14 C 0.4721(7) 0.125(2) 0.3604(6) 0.0462(10) Uani 0.5 1 d DG . P A 1
C15 C 0.5501(7) 0.126(2) 0.3751(5) 0.0462(10) Uani 0.5 1 d G . P A 1
C16 C 0.5930(5) 0.156(2) 0.3190(6) 0.0462(10) Uani 0.5 1 d DG . P A 1
H16A H 0.646315 0.156933 0.329023 0.055 Uiso 0.5 1 calc R U P A 1
C17 C 0.5579(6) 0.1851(19) 0.2483(6) 0.0462(10) Uani 0.5 1 d DG . P A 1
C18 C 0.4799(6) 0.1840(18) 0.2336(5) 0.0462(10) Uani 0.5 1 d DG . P A 1
H18A H 0.455857 0.203685 0.185246 0.055 Uiso 0.5 1 calc R U P A 1
C19 C 0.4370(5) 0.1540(19) 0.2897(7) 0.0462(10) Uani 0.5 1 d G . P A 1
C20 C 0.3494(13) 0.222(2) 0.2756(11) 0.0462(10) Uani 0.5 1 d . . P A 1
C21 C 0.3100(7) 0.195(2) 0.3482(6) 0.0462(10) Uani 0.5 1 d G . P A 1
C22 C 0.2360(6) 0.2478(18) 0.3514(5) 0.0462(10) Uani 0.5 1 d DG . P A 1
H22A H 0.204166 0.280924 0.308077 0.055 Uiso 0.5 1 calc R U P A 1
C23 C 0.2085(4) 0.2522(17) 0.4181(6) 0.0462(10) Uani 0.5 1 d DG . P A 1
C24 C 0.2551(6) 0.2038(17) 0.4816(5) 0.0462(10) Uani 0.5 1 d DG . P A 1
H24A H 0.236350 0.206813 0.527141 0.055 Uiso 0.5 1 calc R U P A 1
C25 C 0.3291(6) 0.151(2) 0.4783(7) 0.0462(10) Uani 0.5 1 d DG . P A 1
C26 C 0.3566(5) 0.147(3) 0.4117(8) 0.0462(10) Uani 0.5 1 d DG . P A 1
C27 C 0.4037(6) 0.1098(13) 0.5417(5) 0.0462(10) Uani 0.5 1 d . . P A 1
C28 C 0.4602(7) 0.081(2) 0.4913(11) 0.0462(10) Uani 0.5 1 d D . P A 1
C29 C 0.5334(9) 0.079(2) 0.5047(10) 0.0462(10) Uani 0.5 1 d . . P A 1
C30 C 0.5827(11) 0.107(2) 0.4628(9) 0.0462(10) Uani 0.5 1 d . . P A 1
C31 C 0.3751(8) 0.201(2) 0.8039(8) 0.057(6) Uani 0.5 1 d D U P A 1
C32 C 0.3113(11) 0.342(3) 0.7833(13) 0.084(5) Uani 0.5 1 d D U P A 1
H32A H 0.279654 0.347976 0.822420 0.125 Uiso 0.5 1 calc R U P A 1
H32B H 0.332557 0.466637 0.776360 0.125 Uiso 0.5 1 calc R U P A 1
H32C H 0.280924 0.301872 0.737989 0.125 Uiso 0.5 1 calc R U P A 1
C33 C 0.3405(13) 0.006(3) 0.8138(13) 0.084(5) Uani 0.5 1 d D U P A 1
H33A H 0.380796 -0.085865 0.827001 0.125 Uiso 0.5 1 calc R U P A 1
H33B H 0.308401 0.011672 0.852567 0.125 Uiso 0.5 1 calc R U P A 1
H33C H 0.310298 -0.032731 0.768095 0.125 Uiso 0.5 1 calc R U P A 1
C34 C 0.4183(16) 0.262(5) 0.8779(11) 0.084(5) Uani 0.5 1 d D U P A 1
H34A H 0.459547 0.174439 0.892431 0.125 Uiso 0.5 1 calc R U P A 1
H34B H 0.438643 0.389062 0.873537 0.125 Uiso 0.5 1 calc R U P A 1
H34C H 0.383957 0.262715 0.914876 0.125 Uiso 0.5 1 calc R U P A 1
C35 C 0.8486(8) 0.272(2) 0.5617(9) 0.067(7) Uani 0.5 1 d D U P A 1
C36 C 0.8682(13) 0.261(4) 0.4837(9) 0.111(5) Uani 0.5 1 d D U P A 1
H36A H 0.920714 0.298330 0.483370 0.166 Uiso 0.5 1 calc R U P A 1
H36B H 0.861269 0.131474 0.465805 0.166 Uiso 0.5 1 calc R U P A 1
H36C H 0.835249 0.345004 0.451977 0.166 Uiso 0.5 1 calc R U P A 1
C37 C 0.8992(11) 0.137(3) 0.6103(12) 0.111(5) Uani 0.5 1 d D U P A 1
H37A H 0.951988 0.171053 0.609563 0.166 Uiso 0.5 1 calc R U P A 1
H37B H 0.887370 0.144609 0.660385 0.166 Uiso 0.5 1 calc R U P A 1
H37C H 0.890664 0.008349 0.592127 0.166 Uiso 0.5 1 calc R U P A 1
C38 C 0.8631(12) 0.475(3) 0.5887(13) 0.111(5) Uani 0.5 1 d D U P A 1
H38A H 0.915720 0.507598 0.586448 0.166 Uiso 0.5 1 calc R U P A 1
H38B H 0.830181 0.560551 0.557811 0.166 Uiso 0.5 1 calc R U P A 1
H38C H 0.852646 0.484542 0.639192 0.166 Uiso 0.5 1 calc R U P A 1
C39 C 0.6019(9) 0.219(3) 0.1853(8) 0.063(3) Uani 0.5 1 d D U P A 1
C40 C 0.6425(10) 0.034(2) 0.1708(10) 0.063(3) Uani 0.5 1 d D U P A 1
H40A H 0.671510 0.052077 0.130211 0.094 Uiso 0.5 1 calc R U P A 1
H40B H 0.676410 -0.001812 0.214644 0.094 Uiso 0.5 1 calc R U P A 1
H40C H 0.605179 -0.065475 0.158519 0.094 Uiso 0.5 1 calc R U P A 1
C41 C 0.5542(12) 0.273(3) 0.1127(9) 0.063(3) Uani 0.5 1 d D U P A 1
H41A H 0.587153 0.292509 0.075304 0.094 Uiso 0.5 1 calc R U P A 1
H41B H 0.518417 0.172145 0.097444 0.094 Uiso 0.5 1 calc R U P A 1
H41C H 0.526567 0.389458 0.119280 0.094 Uiso 0.5 1 calc R U P A 1
C42 C 0.6613(10) 0.376(3) 0.2016(11) 0.063(3) Uani 0.5 1 d D U P A 1
H42A H 0.688189 0.392462 0.159309 0.094 Uiso 0.5 1 calc R U P A 1
H42B H 0.636378 0.493686 0.211515 0.094 Uiso 0.5 1 calc R U P A 1
H42C H 0.697117 0.340747 0.244166 0.094 Uiso 0.5 1 calc R U P A 1
C43 C 0.1269(7) 0.288(3) 0.4227(10) 0.093(4) Uani 0.5 1 d D U P A 1
C44 C 0.1221(10) 0.483(3) 0.4576(12) 0.093(4) Uani 0.5 1 d D U P A 1
H44A H 0.069442 0.511783 0.461685 0.139 Uiso 0.5 1 calc R U P A 1
H44B H 0.151446 0.482795 0.506200 0.139 Uiso 0.5 1 calc R U P A 1
H44C H 0.142209 0.577372 0.427070 0.139 Uiso 0.5 1 calc R U P A 1
C45 C 0.0937(10) 0.136(3) 0.4681(12) 0.093(4) Uani 0.5 1 d D U P A 1
H45A H 0.040485 0.162553 0.470037 0.139 Uiso 0.5 1 calc R U P A 1
H45B H 0.098497 0.012420 0.445470 0.139 Uiso 0.5 1 calc R U P A 1
H45C H 0.121019 0.134831 0.517626 0.139 Uiso 0.5 1 calc R U P A 1
C46 C 0.0798(15) 0.291(5) 0.3469(12) 0.093(4) Uani 0.5 1 d D U P A 1
H46A H 0.027005 0.314005 0.351966 0.139 Uiso 0.5 1 calc R U P A 1
H46B H 0.098220 0.390607 0.317435 0.139 Uiso 0.5 1 calc R U P A 1
H46C H 0.084331 0.169248 0.322844 0.139 Uiso 0.5 1 calc R U P A 1
O1A O 0.3184(9) 0.208(2) 0.2117(7) 0.0446(13) Uani 0.5 1 d . . P B 2
O2A O 0.6645(8) 0.257(2) 0.7758(7) 0.0446(13) Uani 0.5 1 d . . P B 2
N1A N 0.4427(10) 0.108(3) 0.3996(8) 0.0446(13) Uani 0.5 1 d . . P B 2
N2A N 0.5305(9) 0.103(3) 0.5863(9) 0.0446(13) Uani 0.5 1 d . . P B 2
C1A C 0.3684(12) 0.132(3) 0.4114(12) 0.0461(9) Uani 0.5 1 d . . P B 2
C2A C 0.3488(11) 0.123(3) 0.4843(10) 0.0461(9) Uani 0.5 1 d . . P B 2
C3A C 0.2684(11) 0.151(3) 0.4886(10) 0.0461(9) Uani 0.5 1 d . . P B 2
H3AA H 0.249418 0.155061 0.534094 0.055 Uiso 0.5 1 calc R U P B 2
C4A C 0.2216(10) 0.173(2) 0.4234(9) 0.0461(9) Uani 0.5 1 d . . P B 2
C5A C 0.2459(11) 0.188(2) 0.3569(9) 0.0461(9) Uani 0.5 1 d . . P B 2
H5AA H 0.209482 0.212855 0.315866 0.055 Uiso 0.5 1 calc R U P B 2
C6A C 0.3238(11) 0.168(3) 0.3449(11) 0.0461(9) Uani 0.5 1 d . . P B 2
C7A C 0.3527(14) 0.166(3) 0.2816(11) 0.0461(9) Uani 0.5 1 d . . P B 2
C8A C 0.4311(11) 0.201(3) 0.2801(10) 0.0461(9) Uani 0.5 1 d . . P B 2
C9A C 0.4770(11) 0.165(3) 0.3466(11) 0.0461(9) Uani 0.5 1 d . . P B 2
C10A C 0.5601(11) 0.145(3) 0.3645(10) 0.0461(9) Uani 0.5 1 d . . P B 2
C11A C 0.5949(11) 0.196(3) 0.2998(9) 0.0461(9) Uani 0.5 1 d . . P B 2
H11B H 0.622794 0.313995 0.313028 0.055 Uiso 0.5 1 calc R U P B 2
H11C H 0.633461 0.098803 0.295818 0.055 Uiso 0.5 1 calc R U P B 2
C12A C 0.5595(10) 0.224(3) 0.2290(9) 0.0461(9) Uani 0.5 1 d . . P B 2
C13A C 0.4804(10) 0.247(2) 0.2247(10) 0.0461(9) Uani 0.5 1 d . . P B 2
H13C H 0.455892 0.297968 0.180358 0.055 Uiso 0.5 1 calc R U P B 2
C14A C 0.6061(13) 0.124(3) 0.5763(11) 0.0461(9) Uani 0.5 1 d . . P B 2
C15A C 0.6358(18) 0.129(4) 0.5101(14) 0.0461(9) Uani 0.5 1 d . . P B 2
C16A C 0.7022(11) 0.164(3) 0.5070(11) 0.0461(9) Uani 0.5 1 d . . P B 2
H16B H 0.718010 0.168502 0.460049 0.055 Uiso 0.5 1 calc R U P B 2
C17A C 0.7645(12) 0.203(4) 0.5764(11) 0.0461(9) Uani 0.5 1 d . . P B 2
C18A C 0.7288(12) 0.199(3) 0.6421(11) 0.0461(9) Uani 0.5 1 d . . P B 2
H18B H 0.756856 0.227346 0.688046 0.055 Uiso 0.5 1 calc R U P B 2
C19A C 0.6604(14) 0.157(3) 0.6374(11) 0.0461(9) Uani 0.5 1 d . . P B 2
C20A C 0.6350(12) 0.193(5) 0.7090(14) 0.0461(9) Uani 0.5 1 d . . P B 2
C21A C 0.5492(12) 0.173(3) 0.6977(10) 0.0461(9) Uani 0.5 1 d . . P B 2
C22A C 0.5064(11) 0.199(3) 0.7537(10) 0.0461(9) Uani 0.5 1 d . . P B 2
H22B H 0.532390 0.189800 0.801751 0.055 Uiso 0.5 1 calc R U P B 2
C23A C 0.4210(11) 0.242(3) 0.7472(10) 0.0461(9) Uani 0.5 1 d . . P B 2
C24A C 0.3826(13) 0.195(3) 0.6778(10) 0.0461(9) Uani 0.5 1 d . . P B 2
H24B H 0.329324 0.185962 0.669343 0.055 Uiso 0.5 1 calc R U P B 2
C25A C 0.4229(12) 0.164(3) 0.6265(10) 0.0461(9) Uani 0.5 1 d . . P B 2
C26A C 0.5008(13) 0.133(3) 0.6485(10) 0.0461(9) Uani 0.5 1 d . . P B 2
C27A C 0.4037(6) 0.1098(13) 0.5417(5) 0.0461(9) Uani 0.5 1 d . . P B 2
C28A C 0.4792(11) 0.080(3) 0.5309(10) 0.0461(9) Uani 0.5 1 d . . P B 2
C29A C 0.5038(11) 0.092(3) 0.4604(10) 0.0461(9) Uani 0.5 1 d . . P B 2
C30A C 0.5712(11) 0.114(3) 0.4396(9) 0.0461(9) Uani 0.5 1 d . . P B 2
C31A C 0.1328(11) 0.206(2) 0.4243(8) 0.057(5) Uani 0.5 1 d D U P B 2
C32A C 0.1195(11) 0.354(3) 0.4812(11) 0.070(4) Uani 0.5 1 d D U P B 2
H32D H 0.149555 0.322751 0.527865 0.106 Uiso 0.5 1 calc R U P B 2
H32E H 0.134226 0.477667 0.464960 0.106 Uiso 0.5 1 calc R U P B 2
H32F H 0.066063 0.355441 0.487268 0.106 Uiso 0.5 1 calc R U P B 2
C33A C 0.1072(11) 0.012(2) 0.4477(11) 0.070(4) Uani 0.5 1 d D U P B 2
H33D H 0.115880 -0.081563 0.411019 0.106 Uiso 0.5 1 calc R U P B 2
H33E H 0.135798 -0.022049 0.494761 0.106 Uiso 0.5 1 calc R U P B 2
H33F H 0.053458 0.016376 0.452421 0.106 Uiso 0.5 1 calc R U P B 2
C34A C 0.0856(17) 0.255(4) 0.3513(11) 0.070(4) Uani 0.5 1 d D U P B 2
H34D H 0.094117 0.160051 0.314836 0.106 Uiso 0.5 1 calc R U P B 2
H34E H 0.032250 0.256345 0.357418 0.106 Uiso 0.5 1 calc R U P B 2
H34F H 0.100413 0.378572 0.335110 0.106 Uiso 0.5 1 calc R U P B 2
C35A C 0.6023(11) 0.266(3) 0.1754(11) 0.064(6) Uani 0.5 1 d D U P B 2
C36A C 0.6733(13) 0.144(4) 0.1841(13) 0.122(7) Uani 0.5 1 d D U P B 2
H36D H 0.703619 0.174713 0.145456 0.183 Uiso 0.5 1 calc R U P B 2
H36E H 0.702695 0.168299 0.231738 0.183 Uiso 0.5 1 calc R U P B 2
H36F H 0.659113 0.010974 0.180632 0.183 Uiso 0.5 1 calc R U P B 2
C37A C 0.5573(16) 0.229(5) 0.1007(13) 0.122(7) Uani 0.5 1 d D U P B 2
H37D H 0.588362 0.259427 0.062598 0.183 Uiso 0.5 1 calc R U P B 2
H37E H 0.542482 0.096895 0.096900 0.183 Uiso 0.5 1 calc R U P B 2
H37F H 0.512291 0.308658 0.094735 0.183 Uiso 0.5 1 calc R U P B 2
C38A C 0.6229(15) 0.472(3) 0.1871(13) 0.122(7) Uani 0.5 1 d D U P B 2
H38D H 0.653995 0.512381 0.150300 0.183 Uiso 0.5 1 calc R U P B 2
H38E H 0.576964 0.547837 0.182745 0.183 Uiso 0.5 1 calc R U P B 2
H38F H 0.651115 0.488854 0.235847 0.183 Uiso 0.5 1 calc R U P B 2
C39A C 0.8486(13) 0.239(2) 0.5645(9) 0.060(3) Uani 0.5 1 d D U P B 2
C40A C 0.8761(12) 0.059(2) 0.5317(8) 0.060(3) Uani 0.5 1 d D U P B 2
H40D H 0.870901 -0.046567 0.564626 0.090 Uiso 0.5 1 calc R U P B 2
H40E H 0.846095 0.034928 0.484417 0.090 Uiso 0.5 1 calc R U P B 2
H40F H 0.929099 0.073479 0.525173 0.090 Uiso 0.5 1 calc R U P B 2
C41A C 0.8956(13) 0.276(3) 0.6391(8) 0.060(3) Uani 0.5 1 d D U P B 2
H41D H 0.892720 0.166610 0.670717 0.090 Uiso 0.5 1 calc R U P B 2
H41E H 0.948124 0.298040 0.632303 0.090 Uiso 0.5 1 calc R U P B 2
H41F H 0.875956 0.386787 0.661589 0.090 Uiso 0.5 1 calc R U P B 2
C42A C 0.8546(12) 0.412(2) 0.5169(9) 0.060(3) Uani 0.5 1 d D U P B 2
H42D H 0.836118 0.522621 0.540728 0.090 Uiso 0.5 1 calc R U P B 2
H42E H 0.907194 0.431899 0.510128 0.090 Uiso 0.5 1 calc R U P B 2
H42F H 0.824190 0.393349 0.469372 0.090 Uiso 0.5 1 calc R U P B 2
C43A C 0.3696(11) 0.266(3) 0.8183(11) 0.071(3) Uani 0.5 1 d D U P B 2
C44A C 0.3294(11) 0.453(3) 0.8023(10) 0.071(3) Uani 0.5 1 d D U P B 2
H44D H 0.296544 0.444379 0.755643 0.106 Uiso 0.5 1 calc R U P B 2
H44E H 0.299221 0.481126 0.841235 0.106 Uiso 0.5 1 calc R U P B 2
H44F H 0.366606 0.552309 0.799742 0.106 Uiso 0.5 1 calc R U P B 2
C45A C 0.3151(11) 0.102(3) 0.8203(10) 0.071(3) Uani 0.5 1 d D U P B 2
H45D H 0.343588 -0.014505 0.830752 0.106 Uiso 0.5 1 calc R U P B 2
H45E H 0.283269 0.124214 0.858485 0.106 Uiso 0.5 1 calc R U P B 2
H45F H 0.283534 0.091324 0.773007 0.106 Uiso 0.5 1 calc R U P B 2
C46A C 0.4210(15) 0.277(5) 0.8908(13) 0.071(3) Uani 0.5 1 d D U P B 2
H46D H 0.446680 0.156765 0.900761 0.106 Uiso 0.5 1 calc R U P B 2
H46E H 0.458279 0.376785 0.888370 0.106 Uiso 0.5 1 calc R U P B 2
H46F H 0.390894 0.305601 0.929864 0.106 Uiso 0.5 1 calc R U P B 2
C111 C 0.4624(6) 0.557(3) 0.5537(6) 0.0682(14) Uani 0.5 1 d D U P C 1
C112 C 0.4175(6) 0.560(3) 0.4841(6) 0.0682(14) Uani 0.5 1 d D U P C 1
C113 C 0.4672(6) 0.562(3) 0.4310(6) 0.0682(14) Uani 0.5 1 d D U P C 1
C114 C 0.5424(6) 0.561(3) 0.4652(6) 0.0682(14) Uani 0.5 1 d D U P C 1
C115 C 0.5388(6) 0.554(3) 0.5417(6) 0.0682(14) Uani 0.5 1 d D U P C 1
C116 C 0.5949(7) 0.617(2) 0.5928(7) 0.0682(14) Uani 0.5 1 d D U P C 1
C117 C 0.6041(7) 0.621(2) 0.4378(7) 0.0682(14) Uani 0.5 1 d D U P C 1
C118 C 0.4488(7) 0.634(2) 0.3628(8) 0.0682(14) Uani 0.5 1 d D U P C 1
C119 C 0.3474(8) 0.638(2) 0.4727(7) 0.0682(14) Uani 0.5 1 d D U P C 1
C120 C 0.4377(7) 0.626(2) 0.6144(7) 0.0682(14) Uani 0.5 1 d D U P C 1
C121 C 0.4972(8) 0.675(2) 0.6723(8) 0.0682(14) Uani 0.5 1 d D U P C 1
H12A H 0.484519 0.712189 0.718399 0.082 Uiso 0.5 1 calc R U P C 1
C122 C 0.5725(8) 0.6681(18) 0.6621(8) 0.0682(14) Uani 0.5 1 d D U P C 1
H12B H 0.610056 0.697619 0.701696 0.082 Uiso 0.5 1 calc R U P C 1
C123 C 0.6641(8) 0.660(2) 0.5656(8) 0.0682(14) Uani 0.5 1 d D U P C 1
H12C H 0.707330 0.690622 0.599160 0.082 Uiso 0.5 1 calc R U P C 1
C124 C 0.6694(8) 0.659(3) 0.4913(8) 0.0682(14) Uani 0.5 1 d D U P C 1
H12D H 0.716572 0.683174 0.475222 0.082 Uiso 0.5 1 calc R U P C 1
C125 C 0.5878(8) 0.676(3) 0.3616(8) 0.0682(14) Uani 0.5 1 d D U P C 1
H12E H 0.627499 0.706798 0.334655 0.082 Uiso 0.5 1 calc R U P C 1
C126 C 0.5135(8) 0.682(2) 0.3285(8) 0.0682(14) Uani 0.5 1 d D U P C 1
H12F H 0.504835 0.720517 0.278938 0.082 Uiso 0.5 1 calc R U P C 1
C127 C 0.3700(8) 0.685(3) 0.3457(8) 0.0682(14) Uani 0.5 1 d D U P C 1
H12G H 0.350469 0.711890 0.296508 0.082 Uiso 0.5 1 calc R U P C 1
C128 C 0.3223(9) 0.696(3) 0.3987(8) 0.0682(14) Uani 0.5 1 d D U P C 1
H12H H 0.272463 0.741163 0.385997 0.082 Uiso 0.5 1 calc R U P C 1
C129 C 0.3154(9) 0.682(3) 0.5388(8) 0.0682(14) Uani 0.5 1 d D U P C 1
H12I H 0.263134 0.707684 0.535679 0.082 Uiso 0.5 1 calc R U P C 1
C130 C 0.3597(8) 0.688(3) 0.6067(8) 0.0682(14) Uani 0.5 1 d D U P C 1
H13D H 0.338941 0.731845 0.648116 0.082 Uiso 0.5 1 calc R U P C 1
C211 C 0.4292(7) 0.555(3) 0.5229(6) 0.0747(16) Uani 0.5 1 d D U P D 2
C212 C 0.4318(7) 0.561(3) 0.4468(6) 0.0747(16) Uani 0.5 1 d D U P D 2
C213 C 0.5075(7) 0.564(3) 0.4343(6) 0.0747(16) Uani 0.5 1 d D U P D 2
C214 C 0.5539(7) 0.556(3) 0.5030(6) 0.0747(16) Uani 0.5 1 d D U P D 2
C215 C 0.5050(7) 0.554(3) 0.5577(6) 0.0747(16) Uani 0.5 1 d D U P D 2
C216 C 0.5241(7) 0.619(2) 0.6267(7) 0.0747(16) Uani 0.5 1 d D U P D 2
C217 C 0.6245(8) 0.625(2) 0.5177(7) 0.0747(16) Uani 0.5 1 d D U P D 2
C218 C 0.5325(7) 0.635(3) 0.3740(8) 0.0747(16) Uani 0.5 1 d D U P D 2
C219 C 0.3755(8) 0.637(3) 0.3984(7) 0.0747(16) Uani 0.5 1 d D U P D 2
C220 C 0.3714(8) 0.627(3) 0.5548(7) 0.0747(16) Uani 0.5 1 d D U P D 2
C221 C 0.3897(9) 0.672(2) 0.6314(8) 0.0747(16) Uani 0.5 1 d D U P D 2
H22C H 0.350264 0.704748 0.658397 0.090 Uiso 0.5 1 calc R U P D 2
C222 C 0.4635(9) 0.668(2) 0.6671(8) 0.0747(16) Uani 0.5 1 d D U P D 2
H22D H 0.473603 0.697466 0.717545 0.090 Uiso 0.5 1 calc R U P D 2
C223 C 0.6029(8) 0.665(3) 0.6459(9) 0.0747(16) Uani 0.5 1 d D U P D 2
H22E H 0.621620 0.695809 0.694897 0.090 Uiso 0.5 1 calc R U P D 2
C224 C 0.6513(9) 0.663(3) 0.5934(8) 0.0747(16) Uani 0.5 1 d D U P D 2
H22F H 0.703231 0.688312 0.607559 0.090 Uiso 0.5 1 calc R U P D 2
C225 C 0.6581(9) 0.675(3) 0.4532(8) 0.0747(16) Uani 0.5 1 d D U P D 2
H22G H 0.709036 0.714061 0.456570 0.090 Uiso 0.5 1 calc R U P D 2
C226 C 0.6130(8) 0.663(3) 0.3867(8) 0.0747(16) Uani 0.5 1 d D U P D 2
H22H H 0.637696 0.673521 0.344573 0.090 Uiso 0.5 1 calc R U P D 2
C227 C 0.4725(9) 0.682(3) 0.3149(8) 0.0747(16) Uani 0.5 1 d D U P D 2
H22I H 0.483973 0.705083 0.267117 0.090 Uiso 0.5 1 calc R U P D 2
C228 C 0.3979(9) 0.691(3) 0.3295(8) 0.0747(16) Uani 0.5 1 d D U P D 2
H22J H 0.360421 0.734889 0.292221 0.090 Uiso 0.5 1 calc R U P D 2
C229 C 0.3082(9) 0.682(3) 0.4297(8) 0.0747(16) Uani 0.5 1 d D U P D 2
H22K H 0.263671 0.711377 0.397905 0.090 Uiso 0.5 1 calc R U P D 2
C230 C 0.3060(9) 0.685(3) 0.5048(8) 0.0747(16) Uani 0.5 1 d D U P D 2
H23A H 0.261638 0.724543 0.523188 0.090 Uiso 0.5 1 calc R U P D 2
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
C29 N1 C1 126.0(17) . . ?
C29 N1 C9 102.7(15) . . ?
C1 N1 C9 128.5(17) . . ?
C28 N2 C26 115.6(12) . . ?
C28 N2 C14 124.4(11) . . ?
C26 N2 C14 117.1(11) . . ?
N1 C1 C2 118.8(18) . . ?
N1 C1 C6 124.4(18) . . ?
C2 C1 C6 116.5(15) . . ?
C27 C2 C1 118.8(16) . . ?
C27 C2 C3 132.2(17) . . ?
C1 C2 C3 108.9(15) . . ?
C4 C3 C2 125.8(17) . . ?
C4 C3 H3A 117.1 . . ?
C2 C3 H3A 117.1 . . ?
C5 C4 C3 131.2(15) . . ?
C5 C4 C31 112.9(14) . . ?
C3 C4 C31 115.6(14) . . ?
C6 C5 C4 103.8(17) . . ?
C6 C5 H5A 128.1 . . ?
C4 C5 H5A 128.1 . . ?
C5 C6 C7 125(2) . . ?
C5 C6 C1 132.6(19) . . ?
C7 C6 C1 102.4(17) . . ?
O1 C7 C6 128(2) . . ?
O1 C7 C8 104.4(17) . . ?
C6 C7 C8 128(2) . . ?
C9 C8 C13 103.1(19) . . ?
C9 C8 C7 118.5(19) . . ?
C13 C8 C7 138.1(18) . . ?
C8 C9 N1 116.2(18) . . ?
C8 C9 C10 139.8(19) . . ?
N1 C9 C10 103.1(18) . . ?
C30 C10 C11 148(3) . . ?
C30 C10 C9 110(2) . . ?
C11 C10 C9 102(2) . . ?
C30 C10 C29 36.5(12) . . ?
C11 C10 C29 173.5(18) . . ?
C9 C10 C29 73.0(13) . . ?
C12 C11 C10 127(2) . . ?
C12 C11 H11A 116.5 . . ?
C10 C11 H11A 116.5 . . ?
C11 C12 C13 124.1(16) . . ?
C11 C12 C35 121.6(16) . . ?
C13 C12 C35 113.7(16) . . ?
C12 C13 C8 122.6(17) . . ?
C12 C13 H13A 106.7 . . ?
C8 C13 H13A 106.7 . . ?
C12 C13 H13B 106.7 . . ?
C8 C13 H13B 106.7 . . ?
H13A C13 H13B 106.6 . . ?
C15 C14 C19 120.0 . . ?
C15 C14 N2 117.8(9) . . ?
C19 C14 N2 122.1(9) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C30 126.0(10) . . ?
C14 C15 C30 113.8(10) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C39 122.1(8) . . ?
C18 C17 C39 117.9(8) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 C20 117.0(10) . . ?
C14 C19 C20 119.9(11) . . ?
O2 C20 C21 111(2) . . ?
O2 C20 C19 136(2) . . ?
C21 C20 C19 110.6(12) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C20 122.2(10) . . ?
C26 C21 C20 116.9(10) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 C43 118.3(8) . . ?
C22 C23 C43 121.3(8) . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 C27 133.8(8) . . ?
C26 C25 C27 105.8(8) . . ?
N2 C26 C25 109.5(10) . . ?
N2 C26 C21 130.5(10) . . ?
C25 C26 C21 120.0 . . ?
C2 C27 C28 116.7(13) . . ?
C2 C27 C25 144.3(12) . . ?
C28 C27 C25 97.6(8) . . ?
C29 C28 N2 117.6(13) . . ?
C29 C28 C27 129.7(14) . . ?
N2 C28 C27 111.3(10) . . ?
C30 C29 C28 130.4(16) . . ?
C30 C29 N1 117.2(16) . . ?
C28 C29 N1 109.6(14) . . ?
C30 C29 C10 36.0(12) . . ?
C28 C29 C10 160.6(16) . . ?
N1 C29 C10 81.1(13) . . ?
C10 C30 C29 107.5(19) . . ?
C10 C30 C15 135.3(18) . . ?
C29 C30 C15 115.5(15) . . ?
C32 C31 C4 112.7(12) . . ?
C32 C31 C34 107.8(14) . . ?
C4 C31 C34 111.7(13) . . ?
C32 C31 C33 108.6(13) . . ?
C4 C31 C33 107.8(12) . . ?
C34 C31 C33 108.1(14) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C12 C35 C37 107.9(13) . . ?
C12 C35 C38 111.3(13) . . ?
C37 C35 C38 109.8(14) . . ?
C12 C35 C36 111.0(13) . . ?
C37 C35 C36 109.0(13) . . ?
C38 C35 C36 107.9(14) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C17 C39 C41 115.1(13) . . ?
C17 C39 C42 112.6(12) . . ?
C41 C39 C42 106.1(12) . . ?
C17 C39 C40 107.7(12) . . ?
C41 C39 C40 106.3(13) . . ?
C42 C39 C40 108.6(12) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C23 C43 C44 106.6(12) . . ?
C23 C43 C46 111.7(14) . . ?
C44 C43 C46 108.4(14) . . ?
C23 C43 C45 111.5(12) . . ?
C44 C43 C45 111.0(14) . . ?
C46 C43 C45 107.7(15) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C9A N1A C1A 130.2(17) . . ?
C9A N1A C29A 102.9(16) . . ?
C1A N1A C29A 121.5(16) . . ?
C28A N2A C26A 112.0(17) . . ?
C28A N2A C14A 120.4(17) . . ?
C26A N2A C14A 126.7(17) . . ?
N1A C1A C6A 109.4(17) . . ?
N1A C1A C2A 120.1(17) . . ?
C6A C1A C2A 130.5(18) . . ?
C27A C2A C1A 119.8(17) . . ?
C27A C2A C3A 125.7(16) . . ?
C1A C2A C3A 114.2(15) . . ?
C4A C3A C2A 116.9(16) . . ?
C4A C3A H3AA 121.5 . . ?
C2A C3A H3AA 121.5 . . ?
C5A C4A C3A 124.5(17) . . ?
C5A C4A C31A 115.8(14) . . ?
C3A C4A C31A 119.4(16) . . ?
C4A C5A C6A 124.2(16) . . ?
C4A C5A H5AA 117.9 . . ?
C6A C5A H5AA 117.9 . . ?
C7A C6A C1A 121.5(19) . . ?
C7A C6A C5A 128.9(18) . . ?
C1A C6A C5A 109.4(16) . . ?
C6A C7A O1A 129(2) . . ?
C6A C7A C8A 120.7(18) . . ?
O1A C7A C8A 104.9(18) . . ?
C9A C8A C7A 114.3(18) . . ?
C9A C8A C13A 108.2(16) . . ?
C7A C8A C13A 137.1(16) . . ?
N1A C9A C8A 116.0(18) . . ?
N1A C9A C10A 111.4(16) . . ?
C8A C9A C10A 131.4(18) . . ?
C30A C10A C11A 146.3(19) . . ?
C30A C10A C9A 103.9(16) . . ?
C11A C10A C9A 108.5(15) . . ?
C12A C11A C10A 127.8(17) . . ?
C12A C11A H11B 105.3 . . ?
C10A C11A H11B 105.3 . . ?
C12A C11A H11C 105.3 . . ?
C10A C11A H11C 105.3 . . ?
H11B C11A H11C 106.0 . . ?
C35A C12A C11A 119.0(17) . . ?
C35A C12A C13A 126.2(15) . . ?
C11A C12A C13A 113.2(15) . . ?
C12A C13A C8A 128.5(15) . . ?
C12A C13A H13C 115.7 . . ?
C8A C13A H13C 115.7 . . ?
N2A C14A C15A 127(2) . . ?
N2A C14A C19A 119.3(19) . . ?
C15A C14A C19A 113(2) . . ?
C16A C15A C14A 122(3) . . ?
C16A C15A C30A 125(2) . . ?
C14A C15A C30A 113(2) . . ?
C15A C16A C17A 125(2) . . ?
C15A C16A H16B 117.6 . . ?
C17A C16A H16B 117.6 . . ?
C18A C17A C39A 131.4(18) . . ?
C18A C17A C16A 109.2(17) . . ?
C39A C17A C16A 119.5(15) . . ?
C19A C18A C17A 119(2) . . ?
C19A C18A H18B 120.5 . . ?
C17A C18A H18B 120.5 . . ?
C18A C19A C14A 131(2) . . ?
C18A C19A C20A 108.2(18) . . ?
C14A C19A C20A 119(2) . . ?
O2A C20A C19A 138(2) . . ?
O2A C20A C21A 114.7(17) . . ?
C19A C20A C21A 106.7(19) . . ?
C26A C21A C22A 100.5(19) . . ?
C26A C21A C20A 137.2(19) . . ?
C22A C21A C20A 122.3(17) . . ?
C21A C22A C23A 127.7(15) . . ?
C21A C22A C26A 36.5(11) . . ?
C23A C22A C26A 93.0(13) . . ?
C21A C22A H22B 116.2 . . ?
C23A C22A H22B 116.2 . . ?
C26A C22A H22B 148.5 . . ?
C24A C23A C22A 112.3(16) . . ?
C24A C23A C43A 118.3(16) . . ?
C22A C23A C43A 126.0(13) . . ?
C25A C24A C23A 117(2) . . ?
C25A C24A H24B 121.4 . . ?
C23A C24A H24B 121.4 . . ?
C24A C25A C26A 116.4(18) . . ?
C24A C25A C27A 133.9(18) . . ?
C26A C25A C27A 108.3(15) . . ?
C21A C26A N2A 111(2) . . ?
C21A C26A C25A 140(2) . . ?
N2A C26A C25A 105.6(16) . . ?
C21A C26A C22A 43.0(12) . . ?
N2A C26A C22A 153.8(18) . . ?
C25A C26A C22A 99.2(15) . . ?
C2A C27A C28A 120.7(13) . . ?
C2A C27A C25A 142.1(14) . . ?
C28A C27A C25A 95.2(12) . . ?
N2A C28A C27A 117.6(16) . . ?
N2A C28A C29A 116.1(15) . . ?
C27A C28A C29A 122.6(13) . . ?
C30A C29A C28A 132.4(15) . . ?
C30A C29A N1A 112.6(16) . . ?
C28A C29A N1A 114.4(13) . . ?
C29A C30A C10A 107.1(17) . . ?
C29A C30A C15A 110.7(17) . . ?
C10A C30A C15A 141.2(19) . . ?
C32A C31A C34A 109.4(14) . . ?
C32A C31A C33A 110.0(13) . . ?
C34A C31A C33A 107.6(13) . . ?
C32A C31A C4A 110.7(14) . . ?
C34A C31A C4A 116.9(16) . . ?
C33A C31A C4A 101.9(13) . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C12A C35A C38A 104.8(18) . . ?
C12A C35A C37A 109.9(19) . . ?
C38A C35A C37A 112.3(16) . . ?
C12A C35A C36A 110.1(17) . . ?
C38A C35A C36A 110.3(16) . . ?
C37A C35A C36A 109.3(15) . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35A C37A H37D 109.5 . . ?
C35A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C35A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C35A C38A H38D 109.5 . . ?
C35A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C35A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C42A C39A C40A 113.3(14) . . ?
C42A C39A C41A 107.8(13) . . ?
C40A C39A C41A 109.3(14) . . ?
C42A C39A C17A 110.7(17) . . ?
C40A C39A C17A 106.8(17) . . ?
C41A C39A C17A 108.8(17) . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39A C41A H41D 109.5 . . ?
C39A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C39A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C39A C42A H42D 109.5 . . ?
C39A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C39A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C44A C43A C46A 109.9(15) . . ?
C44A C43A C45A 112.5(15) . . ?
C46A C43A C45A 109.4(15) . . ?
C44A C43A C23A 103.2(15) . . ?
C46A C43A C23A 111.0(17) . . ?
C45A C43A C23A 110.8(15) . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C43A C45A H45D 109.5 . . ?
C43A C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C43A C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C43A C46A H46D 109.5 . . ?
C43A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C43A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C120 C111 C115 124.5(11) . . ?
C120 C111 C112 122.3(10) . . ?
C115 C111 C112 107.4(9) . . ?
C119 C112 C113 123.0(10) . . ?
C119 C112 C111 123.0(10) . . ?
C113 C112 C111 107.2(9) . . ?
C118 C113 C114 121.0(11) . . ?
C118 C113 C112 123.4(10) . . ?
C114 C113 C112 110.0(9) . . ?
C117 C114 C113 127.9(10) . . ?
C117 C114 C115 122.3(10) . . ?
C113 C114 C115 106.1(9) . . ?
C116 C115 C111 121.8(10) . . ?
C116 C115 C114 123.3(11) . . ?
C111 C115 C114 109.2(9) . . ?
C115 C116 C123 114.9(10) . . ?
C115 C116 C122 115.6(10) . . ?
C123 C116 C122 128.1(12) . . ?
C114 C117 C124 115.5(10) . . ?
C114 C117 C125 112.4(10) . . ?
C124 C117 C125 130.5(12) . . ?
C113 C118 C126 112.9(10) . . ?
C113 C118 C127 113.8(10) . . ?
C126 C118 C127 131.7(12) . . ?
C112 C119 C128 115.1(10) . . ?
C112 C119 C129 114.7(10) . . ?
C128 C119 C129 129.1(12) . . ?
C111 C120 C121 114.1(10) . . ?
C111 C120 C130 116.6(10) . . ?
C121 C120 C130 127.2(12) . . ?
C122 C121 C120 121.6(12) . . ?
C122 C121 H12A 119.2 . . ?
C120 C121 H12A 119.2 . . ?
C121 C122 C116 121.6(12) . . ?
C121 C122 H12B 119.2 . . ?
C116 C122 H12B 119.2 . . ?
C124 C123 C116 121.5(12) . . ?
C124 C123 H12C 119.2 . . ?
C116 C123 H12C 119.2 . . ?
C123 C124 C117 121.2(12) . . ?
C123 C124 H12D 119.4 . . ?
C117 C124 H12D 119.4 . . ?
C126 C125 C117 119.5(12) . . ?
C126 C125 H12E 120.3 . . ?
C117 C125 H12E 120.3 . . ?
C125 C126 C118 125.5(11) . . ?
C125 C126 H12F 117.2 . . ?
C118 C126 H12F 117.2 . . ?
C128 C127 C118 122.3(12) . . ?
C128 C127 H12G 118.8 . . ?
C118 C127 H12G 118.8 . . ?
C127 C128 C119 120.8(12) . . ?
C127 C128 H12H 119.6 . . ?
C119 C128 H12H 119.6 . . ?
C130 C129 C119 121.5(12) . . ?
C130 C129 H12I 119.2 . . ?
C119 C129 H12I 119.2 . . ?
C129 C130 C120 120.2(12) . . ?
C129 C130 H13D 119.9 . . ?
C120 C130 H13D 119.9 . . ?
C220 C211 C212 123.2(11) . . ?
C220 C211 C215 122.8(11) . . ?
C212 C211 C215 107.0(10) . . ?
C219 C212 C213 122.1(11) . . ?
C219 C212 C211 122.9(11) . . ?
C213 C212 C211 109.0(9) . . ?
C218 C213 C212 125.0(11) . . ?
C218 C213 C214 122.1(11) . . ?
C212 C213 C214 108.3(9) . . ?
C217 C214 C213 125.9(11) . . ?
C217 C214 C215 120.8(11) . . ?
C213 C214 C215 107.0(9) . . ?
C216 C215 C211 121.9(11) . . ?
C216 C215 C214 124.3(11) . . ?
C211 C215 C214 108.7(9) . . ?
C215 C216 C222 117.3(11) . . ?
C215 C216 C223 114.9(11) . . ?
C222 C216 C223 126.8(12) . . ?
C214 C217 C224 116.4(11) . . ?
C214 C217 C225 113.9(10) . . ?
C224 C217 C225 129.0(12) . . ?
C213 C218 C226 110.6(11) . . ?
C213 C218 C227 114.0(11) . . ?
C226 C218 C227 135.1(12) . . ?
C212 C219 C228 114.5(11) . . ?
C212 C219 C229 114.1(10) . . ?
C228 C219 C229 130.2(13) . . ?
C211 C220 C221 115.0(10) . . ?
C211 C220 C230 115.3(11) . . ?
C221 C220 C230 128.3(12) . . ?
C222 C221 C220 122.4(12) . . ?
C222 C221 H22C 118.8 . . ?
C220 C221 H22C 118.8 . . ?
C221 C222 C216 119.4(12) . . ?
C221 C222 H22D 120.3 . . ?
C216 C222 H22D 120.3 . . ?
C224 C223 C216 120.7(12) . . ?
C224 C223 H22E 119.7 . . ?
C216 C223 H22E 119.7 . . ?
C223 C224 C217 121.4(13) . . ?
C223 C224 H22F 119.3 . . ?
C217 C224 H22F 119.3 . . ?
C226 C225 C217 117.3(12) . . ?
C226 C225 H22G 121.3 . . ?
C217 C225 H22G 121.3 . . ?
C225 C226 C218 127.2(12) . . ?
C225 C226 H22H 116.4 . . ?
C218 C226 H22H 116.4 . . ?
C228 C227 C218 119.4(12) . . ?
C228 C227 H22I 120.3 . . ?
C218 C227 H22I 120.3 . . ?
C227 C228 C219 123.2(12) . . ?
C227 C228 H22J 118.4 . . ?
C219 C228 H22J 118.4 . . ?
C230 C229 C219 122.8(12) . . ?
C230 C229 H22K 118.6 . . ?
C219 C229 H22K 118.6 . . ?
C229 C230 C220 120.1(12) . . ?
C229 C230 H23A 120.0 . . ?
C220 C230 H23A 120.0 . . ?
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 C7 1.19(3) . ?
O2 C20 1.09(2) . ?
N1 C29 1.36(2) . ?
N1 C1 1.37(2) . ?
N1 C9 1.39(2) . ?
N2 C28 1.33(2) . ?
N2 C26 1.339(11) . ?
N2 C14 1.472(11) . ?
C1 C2 1.45(3) . ?
C1 C6 1.63(3) . ?
C2 C27 1.24(2) . ?
C2 C3 1.46(3) . ?
C3 C4 1.45(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.36(3) . ?
C4 C31 1.531(12) . ?
C5 C6 1.35(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.50(3) . ?
C7 C8 1.59(3) . ?
C8 C9 1.37(3) . ?
C8 C13 1.48(3) . ?
C9 C10 1.50(3) . ?
C10 C30 1.25(4) . ?
C10 C11 1.45(3) . ?
C10 C29 2.04(3) . ?
C11 C12 1.25(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.40(3) . ?
C12 C35 1.527(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 C30 1.655(18) . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 C39 1.513(11) . ?
C18 C19 1.3900 . ?
C18 H18A 0.9500 . ?
C19 C20 1.63(2) . ?
C20 C21 1.61(2) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9500 . ?
C23 C24 1.3900 . ?
C23 C43 1.502(11) . ?
C24 C25 1.3900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C25 C27 1.682(12) . ?
C27 C28 1.48(2) . ?
C28 C29 1.304(17) . ?
C29 C30 1.27(3) . ?
C31 C32 1.530(12) . ?
C31 C34 1.543(12) . ?
C31 C33 1.546(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.531(12) . ?
C35 C38 1.533(13) . ?
C35 C36 1.535(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.542(12) . ?
C39 C42 1.544(12) . ?
C39 C40 1.546(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.538(13) . ?
C43 C46 1.538(13) . ?
C43 C45 1.538(13) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O1A C7A 1.39(2) . ?
O2A C20A 1.35(3) . ?
N1A C9A 1.29(3) . ?
N1A C1A 1.39(3) . ?
N1A C29A 1.47(2) . ?
N2A C28A 1.29(2) . ?
N2A C26A 1.35(3) . ?
N2A C14A 1.40(3) . ?
C1A C6A 1.40(3) . ?
C1A C2A 1.44(3) . ?
C2A C27A 1.35(2) . ?
C2A C3A 1.47(3) . ?
C3A C4A 1.38(2) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.36(2) . ?
C4A C31A 1.61(3) . ?
C5A C6A 1.45(3) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.34(3) . ?
C7A C8A 1.43(3) . ?
C8A C9A 1.41(2) . ?
C8A C13A 1.48(3) . ?
C9A C10A 1.49(3) . ?
C10A C30A 1.39(2) . ?
C10A C11A 1.47(3) . ?
C11A C12A 1.39(2) . ?
C11A H11B 0.9900 . ?
C11A H11C 0.9900 . ?
C12A C35A 1.37(3) . ?
C12A C13A 1.42(2) . ?
C13A H13C 0.9500 . ?
C14A C15A 1.40(3) . ?
C14A C19A 1.41(3) . ?
C15A C16A 1.23(4) . ?
C15A C30A 1.63(3) . ?
C16A C17A 1.61(3) . ?
C16A H16B 0.9500 . ?
C17A C18A 1.45(3) . ?
C17A C39A 1.58(3) . ?
C18A C19A 1.26(3) . ?
C18A H18B 0.9500 . ?
C19A C20A 1.48(3) . ?
C20A C21A 1.53(3) . ?
C21A C26A 1.20(3) . ?
C21A C22A 1.38(2) . ?
C22A C23A 1.55(3) . ?
C22A C26A 1.99(3) . ?
C22A H22B 0.9500 . ?
C23A C24A 1.41(3) . ?
C23A C43A 1.72(3) . ?
C24A C25A 1.29(3) . ?
C24A H24B 0.9500 . ?
C25A C26A 1.42(3) . ?
C25A C27A 1.61(2) . ?
C27A C28A 1.41(2) . ?
C28A C29A 1.436(17) . ?
C29A C30A 1.33(3) . ?
C31A C32A 1.531(12) . ?
C31A C34A 1.534(12) . ?
C31A C33A 1.535(13) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A C38A 1.524(13) . ?
C35A C37A 1.526(13) . ?
C35A C36A 1.531(13) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A C42A 1.527(13) . ?
C39A C40A 1.528(13) . ?
C39A C41A 1.540(13) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A C44A 1.521(13) . ?
C43A C46A 1.524(13) . ?
C43A C45A 1.527(13) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C111 C120 1.356(11) . ?
C111 C115 1.418(11) . ?
C111 C112 1.424(11) . ?
C112 C119 1.366(11) . ?
C112 C113 1.414(11) . ?
C113 C118 1.363(11) . ?
C113 C114 1.411(11) . ?
C114 C117 1.349(11) . ?
C114 C115 1.426(11) . ?
C115 C116 1.362(11) . ?
C116 C123 1.435(12) . ?
C116 C122 1.442(12) . ?
C117 C124 1.454(12) . ?
C117 C125 1.455(12) . ?
C118 C126 1.439(12) . ?
C118 C127 1.452(12) . ?
C119 C128 1.443(12) . ?
C119 C129 1.454(12) . ?
C120 C121 1.450(11) . ?
C120 C130 1.455(12) . ?
C121 C122 1.390(12) . ?
C121 H12A 0.9500 . ?
C122 H12B 0.9500 . ?
C123 C124 1.392(12) . ?
C123 H12C 0.9500 . ?
C124 H12D 0.9500 . ?
C125 C126 1.390(12) . ?
C125 H12E 0.9500 . ?
C126 H12F 0.9500 . ?
C127 C128 1.389(12) . ?
C127 H12G 0.9500 . ?
C128 H12H 0.9500 . ?
C129 C130 1.394(12) . ?
C129 H12I 0.9500 . ?
C130 H13D 0.9500 . ?
C211 C220 1.364(11) . ?
C211 C212 1.415(11) . ?
C211 C215 1.425(11) . ?
C212 C219 1.370(11) . ?
C212 C213 1.409(11) . ?
C213 C218 1.357(12) . ?
C213 C214 1.424(11) . ?
C214 C217 1.350(11) . ?
C214 C215 1.426(11) . ?
C215 C216 1.358(11) . ?
C216 C222 1.444(12) . ?
C216 C223 1.448(12) . ?
C217 C224 1.445(12) . ?
C217 C225 1.454(12) . ?
C218 C226 1.446(12) . ?
C218 C227 1.466(12) . ?
C219 C228 1.439(12) . ?
C219 C229 1.444(12) . ?
C220 C221 1.448(12) . ?
C220 C230 1.453(12) . ?
C221 C222 1.397(12) . ?
C221 H22C 0.9500 . ?
C222 H22D 0.9500 . ?
C223 C224 1.389(12) . ?
C223 H22E 0.9500 . ?
C224 H22F 0.9500 . ?
C225 C226 1.381(12) . ?
C225 H22G 0.9500 . ?
C226 H22H 0.9500 . ?
C227 C228 1.403(12) . ?
C227 H22I 0.9500 . ?
C228 H22J 0.9500 . ?
C229 C230 1.396(12) . ?
C229 H22K 0.9500 . ?
C230 H23A 0.9500 . ?
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
C29 N1 C1 C2 4(3) . . . . ?
C9 N1 C1 C2 161.4(18) . . . . ?
C29 N1 C1 C6 -170.1(18) . . . . ?
C9 N1 C1 C6 -13(3) . . . . ?
N1 C1 C2 C27 -5(3) . . . . ?
C6 C1 C2 C27 169.2(16) . . . . ?
N1 C1 C2 C3 177.7(17) . . . . ?
C6 C1 C2 C3 -8(2) . . . . ?
C27 C2 C3 C4 -172.7(17) . . . . ?
C1 C2 C3 C4 4(2) . . . . ?
C2 C3 C4 C5 8(3) . . . . ?
C2 C3 C4 C31 -179.0(15) . . . . ?
C3 C4 C5 C6 -11(3) . . . . ?
C31 C4 C5 C6 175.3(15) . . . . ?
C4 C5 C6 C7 -176(2) . . . . ?
C4 C5 C6 C1 6(3) . . . . ?
N1 C1 C6 C5 178(2) . . . . ?
C2 C1 C6 C5 4(3) . . . . ?
N1 C1 C6 C7 -1(3) . . . . ?
C2 C1 C6 C7 -174.7(19) . . . . ?
C5 C6 C7 O1 22(4) . . . . ?
C1 C6 C7 O1 -160(3) . . . . ?
C5 C6 C7 C8 -165(2) . . . . ?
C1 C6 C7 C8 13(3) . . . . ?
O1 C7 C8 C9 159(2) . . . . ?
C6 C7 C8 C9 -16(4) . . . . ?
O1 C7 C8 C13 -15(4) . . . . ?
C6 C7 C8 C13 171(2) . . . . ?
C13 C8 C9 N1 177.7(16) . . . . ?
C7 C8 C9 N1 2(3) . . . . ?
C13 C8 C9 C10 -16(3) . . . . ?
C7 C8 C9 C10 169(3) . . . . ?
C29 N1 C9 C8 172.9(16) . . . . ?
C1 N1 C9 C8 11(3) . . . . ?
C29 N1 C9 C10 1.6(19) . . . . ?
C1 N1 C9 C10 -160(2) . . . . ?
C8 C9 C10 C30 -169(2) . . . . ?
N1 C9 C10 C30 -2(2) . . . . ?
C8 C9 C10 C11 15(3) . . . . ?
N1 C9 C10 C11 -177.0(17) . . . . ?
C8 C9 C10 C29 -169(3) . . . . ?
N1 C9 C10 C29 -1.1(13) . . . . ?
C30 C10 C11 C12 -175(4) . . . . ?
C9 C10 C11 C12 -3(3) . . . . ?
C10 C11 C12 C13 -3(4) . . . . ?
C10 C11 C12 C35 -173(2) . . . . ?
C11 C12 C13 C8 3(3) . . . . ?
C35 C12 C13 C8 173.5(17) . . . . ?
C9 C8 C13 C12 5(3) . . . . ?
C7 C8 C13 C12 179(3) . . . . ?
C28 N2 C14 C15 3(2) . . . . ?
C26 N2 C14 C15 162.6(13) . . . . ?
C28 N2 C14 C19 -175.7(14) . . . . ?
C26 N2 C14 C19 -16(2) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
N2 C14 C15 C16 -178.3(14) . . . . ?
C19 C14 C15 C30 175.4(13) . . . . ?
N2 C14 C15 C30 -2.9(13) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C30 C15 C16 C17 -174.8(15) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C39 179.7(13) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C39 C17 C18 C19 -179.7(12) . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C17 C18 C19 C20 160.1(13) . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
N2 C14 C19 C18 178.2(15) . . . . ?
C15 C14 C19 C20 -159.5(12) . . . . ?
N2 C14 C19 C20 18.7(15) . . . . ?
C18 C19 C20 O2 24(3) . . . . ?
C14 C19 C20 O2 -176(2) . . . . ?
C18 C19 C20 C21 -174.8(10) . . . . ?
C14 C19 C20 C21 -14.7(15) . . . . ?
O2 C20 C21 C22 -16(2) . . . . ?
C19 C20 C21 C22 178.0(11) . . . . ?
O2 C20 C21 C26 175.2(13) . . . . ?
C19 C20 C21 C26 8.9(15) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C20 C21 C22 C23 -168.8(14) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C43 -173.1(13) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C43 C23 C24 C25 173.3(13) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 C27 171.2(14) . . . . ?
C28 N2 C26 C25 -5(2) . . . . ?
C14 N2 C26 C25 -167.2(12) . . . . ?
C28 N2 C26 C21 172.2(13) . . . . ?
C14 N2 C26 C21 10(2) . . . . ?
C24 C25 C26 N2 178.0(16) . . . . ?
C27 C25 C26 N2 4.6(12) . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C27 C25 C26 C21 -173.4(11) . . . . ?
C22 C21 C26 N2 -177.5(19) . . . . ?
C20 C21 C26 N2 -8.1(17) . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C20 C21 C26 C25 169.4(13) . . . . ?
C1 C2 C27 C28 5(2) . . . . ?
C3 C2 C27 C28 -178.7(17) . . . . ?
C1 C2 C27 C25 -157.0(17) . . . . ?
C3 C2 C27 C25 19(3) . . . . ?
C24 C25 C27 C2 -11(3) . . . . ?
C26 C25 C27 C2 161(2) . . . . ?
C24 C25 C27 C28 -174.5(12) . . . . ?
C26 C25 C27 C28 -2.4(10) . . . . ?
C26 N2 C28 C29 -164.2(18) . . . . ?
C14 N2 C28 C29 -4(3) . . . . ?
C26 N2 C28 C27 4(2) . . . . ?
C14 N2 C28 C27 163.9(14) . . . . ?
C2 C27 C28 C29 -4(3) . . . . ?
C25 C27 C28 C29 165(2) . . . . ?
C2 C27 C28 N2 -170.0(15) . . . . ?
C25 C27 C28 N2 -0.5(16) . . . . ?
N2 C28 C29 C30 7(4) . . . . ?
C27 C28 C29 C30 -157.8(14) . . . . ?
N2 C28 C29 N1 167.6(11) . . . . ?
C27 C28 C29 N1 2(3) . . . . ?
N2 C28 C29 C10 46(6) . . . . ?
C27 C28 C29 C10 -119(4) . . . . ?
C1 N1 C29 C30 161(2) . . . . ?
C9 N1 C29 C30 -1(2) . . . . ?
C1 N1 C29 C28 -2(3) . . . . ?
C9 N1 C29 C28 -164.6(17) . . . . ?
C1 N1 C29 C10 161(2) . . . . ?
C9 N1 C29 C10 -1.2(14) . . . . ?
C11 C10 C30 C29 172(4) . . . . ?
C9 C10 C30 C29 1(3) . . . . ?
C11 C10 C30 C15 -24(6) . . . . ?
C9 C10 C30 C15 164.4(18) . . . . ?
C29 C10 C30 C15 164(3) . . . . ?
C28 C29 C30 C10 159(2) . . . . ?
N1 C29 C30 C10 0(3) . . . . ?
C28 C29 C30 C15 -8(3) . . . . ?
N1 C29 C30 C15 -166.9(15) . . . . ?
C10 C29 C30 C15 -167(3) . . . . ?
C16 C15 C30 C10 18(3) . . . . ?
C14 C15 C30 C10 -157(3) . . . . ?
C16 C15 C30 C29 -179.7(13) . . . . ?
C14 C15 C30 C29 5.3(18) . . . . ?
C5 C4 C31 C32 123.0(17) . . . . ?
C3 C4 C31 C32 -51.6(19) . . . . ?
C5 C4 C31 C34 1(2) . . . . ?
C3 C4 C31 C34 -173.1(17) . . . . ?
C5 C4 C31 C33 -117.2(17) . . . . ?
C3 C4 C31 C33 68.3(17) . . . . ?
C11 C12 C35 C37 -127(2) . . . . ?
C13 C12 C35 C37 62(2) . . . . ?
C11 C12 C35 C38 112(2) . . . . ?
C13 C12 C35 C38 -59(2) . . . . ?
C11 C12 C35 C36 -8(3) . . . . ?
C13 C12 C35 C36 -178.9(19) . . . . ?
C16 C17 C39 C41 -172.6(12) . . . . ?
C18 C17 C39 C41 7.2(17) . . . . ?
C16 C17 C39 C42 -50.7(16) . . . . ?
C18 C17 C39 C42 129.0(12) . . . . ?
C16 C17 C39 C40 69.0(14) . . . . ?
C18 C17 C39 C40 -111.2(12) . . . . ?
C24 C23 C43 C44 75.9(14) . . . . ?
C22 C23 C43 C44 -110.9(13) . . . . ?
C24 C23 C43 C46 -165.8(15) . . . . ?
C22 C23 C43 C46 7.4(19) . . . . ?
C24 C23 C43 C45 -45.3(17) . . . . ?
C22 C23 C43 C45 127.9(14) . . . . ?
C9A N1A C1A C6A 23(3) . . . . ?
C29A N1A C1A C6A 171.9(18) . . . . ?
C9A N1A C1A C2A -156(2) . . . . ?
C29A N1A C1A C2A -6(3) . . . . ?
N1A C1A C2A C27A 7(3) . . . . ?
C6A C1A C2A C27A -171(2) . . . . ?
N1A C1A C2A C3A 180(2) . . . . ?
C6A C1A C2A C3A 2(3) . . . . ?
C27A C2A C3A C4A 176.0(17) . . . . ?
C1A C2A C3A C4A 3(2) . . . . ?
C2A C3A C4A C5A -7(3) . . . . ?
C2A C3A C4A C31A -179.7(15) . . . . ?
C3A C4A C5A C6A 5(3) . . . . ?
C31A C4A C5A C6A 178.3(17) . . . . ?
N1A C1A C6A C7A 4(3) . . . . ?
C2A C1A C6A C7A -178(2) . . . . ?
N1A C1A C6A C5A 178(2) . . . . ?
C2A C1A C6A C5A -4(3) . . . . ?
C4A C5A C6A C7A 174(2) . . . . ?
C4A C5A C6A C1A 0(3) . . . . ?
C1A C6A C7A O1A -176.2(19) . . . . ?
C5A C6A C7A O1A 10(4) . . . . ?
C1A C6A C7A C8A -25(3) . . . . ?
C5A C6A C7A C8A 161(2) . . . . ?
C6A C7A C8A C9A 23(3) . . . . ?
O1A C7A C8A C9A -179.5(15) . . . . ?
C6A C7A C8A C13A -165(2) . . . . ?
O1A C7A C8A C13A -8(3) . . . . ?
C1A N1A C9A C8A -24(3) . . . . ?
C29A N1A C9A C8A -177.5(16) . . . . ?
C1A N1A C9A C10A 167(2) . . . . ?
C29A N1A C9A C10A 14(2) . . . . ?
C7A C8A C9A N1A 0(2) . . . . ?
C13A C8A C9A N1A -174.4(17) . . . . ?
C7A C8A C9A C10A 165.6(19) . . . . ?
C13A C8A C9A C10A -8(3) . . . . ?
N1A C9A C10A C30A -14(2) . . . . ?
C8A C9A C10A C30A 179.0(19) . . . . ?
N1A C9A C10A C11A 174.8(17) . . . . ?
C8A C9A C10A C11A 8(3) . . . . ?
C30A C10A C11A C12A -175(3) . . . . ?
C9A C10A C11A C12A -12(3) . . . . ?
C10A C11A C12A C35A -178(2) . . . . ?
C10A C11A C12A C13A 16(3) . . . . ?
C35A C12A C13A C8A 178.7(19) . . . . ?
C11A C12A C13A C8A -16(3) . . . . ?
C9A C8A C13A C12A 12(2) . . . . ?
C7A C8A C13A C12A -160(2) . . . . ?
C28A N2A C14A C15A 2(3) . . . . ?
C26A N2A C14A C15A -166(2) . . . . ?
C28A N2A C14A C19A 177(2) . . . . ?
C26A N2A C14A C19A 9(3) . . . . ?
N2A C14A C15A C16A 174(2) . . . . ?
C19A C14A C15A C16A -2(4) . . . . ?
N2A C14A C15A C30A 2(4) . . . . ?
C19A C14A C15A C30A -173.6(19) . . . . ?
C14A C15A C16A C17A 1(4) . . . . ?
C30A C15A C16A C17A 172(2) . . . . ?
C15A C16A C17A C18A -2(4) . . . . ?
C15A C16A C17A C39A 178(3) . . . . ?
C39A C17A C18A C19A -176(2) . . . . ?
C16A C17A C18A C19A 4(3) . . . . ?
C17A C18A C19A C14A -6(4) . . . . ?
C17A C18A C19A C20A -171(2) . . . . ?
N2A C14A C19A C18A -172(2) . . . . ?
C15A C14A C19A C18A 4(4) . . . . ?
N2A C14A C19A C20A -8(3) . . . . ?
C15A C14A C19A C20A 168(2) . . . . ?
C18A C19A C20A O2A 0(5) . . . . ?
C14A C19A C20A O2A -168(3) . . . . ?
C18A C19A C20A C21A 170(2) . . . . ?
C14A C19A C20A C21A 3(3) . . . . ?
O2A C20A C21A C26A 175(3) . . . . ?
C19A C20A C21A C26A 2(4) . . . . ?
O2A C20A C21A C22A -6(4) . . . . ?
C19A C20A C21A C22A -180(2) . . . . ?
C26A C21A C22A C23A -21(3) . . . . ?
C20A C21A C22A C23A 160(2) . . . . ?
C20A C21A C22A C26A -179(3) . . . . ?
C21A C22A C23A C24A 19(3) . . . . ?
C26A C22A C23A C24A 6.7(18) . . . . ?
C21A C22A C23A C43A 177.9(19) . . . . ?
C26A C22A C23A C43A 165.7(16) . . . . ?
C22A C23A C24A C25A -15(3) . . . . ?
C43A C23A C24A C25A -175.2(17) . . . . ?
C23A C24A C25A C26A 16(3) . . . . ?
C23A C24A C25A C27A -179.6(17) . . . . ?
C22A C21A C26A N2A 179.3(18) . . . . ?
C20A C21A C26A N2A -2(4) . . . . ?
C22A C21A C26A C25A 27(4) . . . . ?
C20A C21A C26A C25A -155(3) . . . . ?
C20A C21A C26A C22A 178(4) . . . . ?
C28A N2A C26A C21A -173(2) . . . . ?
C14A N2A C26A C21A -3(3) . . . . ?
C28A N2A C26A C25A -11(2) . . . . ?
C14A N2A C26A C25A 159(2) . . . . ?
C28A N2A C26A C22A -172(3) . . . . ?
C14A N2A C26A C22A -2(5) . . . . ?
C24A C25A C26A C21A -27(4) . . . . ?
C27A C25A C26A C21A 164(3) . . . . ?
C24A C25A C26A N2A 179.3(19) . . . . ?
C27A C25A C26A N2A 11(2) . . . . ?
C24A C25A C26A C22A -9(2) . . . . ?
C27A C25A C26A C22A -177.5(13) . . . . ?
C1A C2A C27A C28A -8(2) . . . . ?
C3A C2A C27A C28A 179.4(16) . . . . ?
C1A C2A C27A C25A 150.6(19) . . . . ?
C3A C2A C27A C25A -22(3) . . . . ?
C24A C25A C27A C2A 26(4) . . . . ?
C26A C25A C27A C2A -169(2) . . . . ?
C24A C25A C27A C28A -173(2) . . . . ?
C26A C25A C27A C28A -7.0(17) . . . . ?
C26A N2A C28A C27A 7(2) . . . . ?
C14A N2A C28A C27A -163.6(17) . . . . ?
C26A N2A C28A C29A 166(2) . . . . ?
C14A N2A C28A C29A -5(3) . . . . ?
C2A C27A C28A N2A 167.7(16) . . . . ?
C25A C27A C28A N2A 0.5(19) . . . . ?
C2A C27A C28A C29A 10(3) . . . . ?
C25A C27A C28A C29A -157(2) . . . . ?
N2A C28A C29A C30A 4(4) . . . . ?
C27A C28A C29A C30A 161.5(15) . . . . ?
N2A C28A C29A N1A -167.0(11) . . . . ?
C27A C28A C29A N1A -9(3) . . . . ?
C9A N1A C29A C30A -9(2) . . . . ?
C1A N1A C29A C30A -165(2) . . . . ?
C9A N1A C29A C28A 164(2) . . . . ?
C1A N1A C29A C28A 7(3) . . . . ?
C28A C29A C30A C10A -171(3) . . . . ?
N1A C29A C30A C10A 0(2) . . . . ?
C28A C29A C30A C15A 0(4) . . . . ?
N1A C29A C30A C15A 171.0(17) . . . . ?
C11A C10A C30A C29A 172(3) . . . . ?
C9A C10A C30A C29A 8(2) . . . . ?
C11A C10A C30A C15A 5(5) . . . . ?
C9A C10A C30A C15A -159(3) . . . . ?
C16A C15A C30A C29A -174(3) . . . . ?
C14A C15A C30A C29A -3(3) . . . . ?
C16A C15A C30A C10A -8(5) . . . . ?
C14A C15A C30A C10A 164(3) . . . . ?
C5A C4A C31A C32A -127.5(16) . . . . ?
C3A C4A C31A C32A 46(2) . . . . ?
C5A C4A C31A C34A -1(2) . . . . ?
C3A C4A C31A C34A 172.1(16) . . . . ?
C5A C4A C31A C33A 115.6(16) . . . . ?
C3A C4A C31A C33A -71.0(18) . . . . ?
C11A C12A C35A C38A -77(2) . . . . ?
C13A C12A C35A C38A 88(2) . . . . ?
C11A C12A C35A C37A 162.2(19) . . . . ?
C13A C12A C35A C37A -33(3) . . . . ?
C11A C12A C35A C36A 42(2) . . . . ?
C13A C12A C35A C36A -154(2) . . . . ?
C18A C17A C39A C42A -119(3) . . . . ?
C16A C17A C39A C42A 61(2) . . . . ?
C18A C17A C39A C40A 117(3) . . . . ?
C16A C17A C39A C40A -63(2) . . . . ?
C18A C17A C39A C41A -1(3) . . . . ?
C16A C17A C39A C41A 179.0(19) . . . . ?
C24A C23A C43A C44A -73.8(18) . . . . ?
C22A C23A C43A C44A 128.4(19) . . . . ?
C24A C23A C43A C46A 168.5(18) . . . . ?
C22A C23A C43A C46A 11(3) . . . . ?
C24A C23A C43A C45A 46.9(19) . . . . ?
C22A C23A C43A C45A -111(2) . . . . ?
C120 C111 C112 C119 2(2) . . . . ?
C115 C111 C112 C119 -152.3(17) . . . . ?
C120 C111 C112 C113 153.5(17) . . . . ?
C115 C111 C112 C113 -0.8(16) . . . . ?
C119 C112 C113 C118 -3(2) . . . . ?
C111 C112 C113 C118 -154.3(17) . . . . ?
C119 C112 C113 C114 151.0(17) . . . . ?
C111 C112 C113 C114 -0.5(17) . . . . ?
C118 C113 C114 C117 -2(3) . . . . ?
C112 C113 C114 C117 -156.7(18) . . . . ?
C118 C113 C114 C115 156.1(17) . . . . ?
C112 C113 C114 C115 1.6(18) . . . . ?
C120 C111 C115 C116 2(3) . . . . ?
C112 C111 C115 C116 155.8(17) . . . . ?
C120 C111 C115 C114 -151.8(18) . . . . ?
C112 C111 C115 C114 1.8(17) . . . . ?
C117 C114 C115 C116 4(3) . . . . ?
C113 C114 C115 C116 -155.6(17) . . . . ?
C117 C114 C115 C111 157.8(17) . . . . ?
C113 C114 C115 C111 -2.1(18) . . . . ?
C111 C115 C116 C123 -161.4(16) . . . . ?
C114 C115 C116 C123 -11(2) . . . . ?
C111 C115 C116 C122 6(2) . . . . ?
C114 C115 C116 C122 156.6(16) . . . . ?
C113 C114 C117 C124 161.4(17) . . . . ?
C115 C114 C117 C124 6(3) . . . . ?
C113 C114 C117 C125 -6(3) . . . . ?
C115 C114 C117 C125 -160.9(16) . . . . ?
C114 C113 C118 C126 8(2) . . . . ?
C112 C113 C118 C126 159.0(15) . . . . ?
C114 C113 C118 C127 -159.5(16) . . . . ?
C112 C113 C118 C127 -8(2) . . . . ?
C113 C112 C119 C128 10(2) . . . . ?
C111 C112 C119 C128 156.9(16) . . . . ?
C113 C112 C119 C129 -159.5(16) . . . . ?
C111 C112 C119 C129 -12(2) . . . . ?
C115 C111 C120 C121 -9(2) . . . . ?
C112 C111 C120 C121 -158.4(15) . . . . ?
C115 C111 C120 C130 156.0(16) . . . . ?
C112 C111 C120 C130 6(2) . . . . ?
C111 C120 C121 C122 7(2) . . . . ?
C130 C120 C121 C122 -156.1(14) . . . . ?
C120 C121 C122 C116 1.6(13) . . . . ?
C115 C116 C122 C121 -8.0(19) . . . . ?
C123 C116 C122 C121 157.7(12) . . . . ?
C115 C116 C123 C124 8(2) . . . . ?
C122 C116 C123 C124 -158.3(15) . . . . ?
C116 C123 C124 C117 3(3) . . . . ?
C114 C117 C124 C123 -9(2) . . . . ?
C125 C117 C124 C123 154.9(19) . . . . ?
C114 C117 C125 C126 7(2) . . . . ?
C124 C117 C125 C126 -157.6(18) . . . . ?
C117 C125 C126 C118 -1(3) . . . . ?
C113 C118 C126 C125 -6(3) . . . . ?
C127 C118 C126 C125 158.2(19) . . . . ?
C113 C118 C127 C128 13(3) . . . . ?
C126 C118 C127 C128 -152(2) . . . . ?
C118 C127 C128 C119 -6(3) . . . . ?
C112 C119 C128 C127 -5(3) . . . . ?
C129 C119 C128 C127 162(2) . . . . ?
C112 C119 C129 C130 15(3) . . . . ?
C128 C119 C129 C130 -152(2) . . . . ?
C119 C129 C130 C120 -8(3) . . . . ?
C111 C120 C130 C129 -3(3) . . . . ?
C121 C120 C130 C129 159.2(18) . . . . ?
C220 C211 C212 C219 -2(3) . . . . ?
C215 C211 C212 C219 -152.8(18) . . . . ?
C220 C211 C212 C213 151.6(18) . . . . ?
C215 C211 C212 C213 0.3(18) . . . . ?
C219 C212 C213 C218 -2(3) . . . . ?
C211 C212 C213 C218 -155.2(19) . . . . ?
C219 C212 C213 C214 154.2(18) . . . . ?
C211 C212 C213 C214 0.8(17) . . . . ?
C218 C213 C214 C217 3(3) . . . . ?
C212 C213 C214 C217 -153.4(19) . . . . ?
C218 C213 C214 C215 155.2(19) . . . . ?
C212 C213 C214 C215 -1.6(18) . . . . ?
C220 C211 C215 C216 3(3) . . . . ?
C212 C211 C215 C216 154.3(18) . . . . ?
C220 C211 C215 C214 -152.8(18) . . . . ?
C212 C211 C215 C214 -1.3(19) . . . . ?
C217 C214 C215 C216 0(3) . . . . ?
C213 C214 C215 C216 -153.1(19) . . . . ?
C217 C214 C215 C211 155.4(18) . . . . ?
C213 C214 C215 C211 2(2) . . . . ?
C211 C215 C216 C222 7(3) . . . . ?
C214 C215 C216 C222 159.1(17) . . . . ?
C211 C215 C216 C223 -161.5(17) . . . . ?
C214 C215 C216 C223 -10(3) . . . . ?
C213 C214 C217 C224 158.7(17) . . . . ?
C215 C214 C217 C224 10(3) . . . . ?
C213 C214 C217 C225 -13(3) . . . . ?
C215 C214 C217 C225 -160.8(17) . . . . ?
C212 C213 C218 C226 164.5(17) . . . . ?
C214 C213 C218 C226 12(3) . . . . ?
C212 C213 C218 C227 -10(3) . . . . ?
C214 C213 C218 C227 -163.3(17) . . . . ?
C213 C212 C219 C228 10(3) . . . . ?
C211 C212 C219 C228 159.4(17) . . . . ?
C213 C212 C219 C229 -159.2(17) . . . . ?
C211 C212 C219 C229 -9(3) . . . . ?
C212 C211 C220 C221 -157.7(16) . . . . ?
C215 C211 C220 C221 -11(3) . . . . ?
C212 C211 C220 C230 10(3) . . . . ?
C215 C211 C220 C230 156.5(18) . . . . ?
C211 C220 C221 C222 9(2) . . . . ?
C230 C220 C221 C222 -156.2(16) . . . . ?
C220 C221 C222 C216 0.4(14) . . . . ?
C215 C216 C222 C221 -9(2) . . . . ?
C223 C216 C222 C221 158.6(13) . . . . ?
C215 C216 C223 C224 8(3) . . . . ?
C222 C216 C223 C224 -159.7(16) . . . . ?
C216 C223 C224 C217 3(3) . . . . ?
C214 C217 C224 C223 -12(3) . . . . ?
C225 C217 C224 C223 158(2) . . . . ?
C214 C217 C225 C226 5(3) . . . . ?
C224 C217 C225 C226 -164(2) . . . . ?
C217 C225 C226 C218 11(3) . . . . ?
C213 C218 C226 C225 -19(3) . . . . ?
C227 C218 C226 C225 154(2) . . . . ?
C213 C218 C227 C228 14(3) . . . . ?
C226 C218 C227 C228 -159(2) . . . . ?
C218 C227 C228 C219 -7(3) . . . . ?
C212 C219 C228 C227 -5(3) . . . . ?
C229 C219 C228 C227 161(2) . . . . ?
C212 C219 C229 C230 12(3) . . . . ?
C228 C219 C229 C230 -154(2) . . . . ?
C219 C229 C230 C220 -5(3) . . . . ?
C211 C220 C230 C229 -6(3) . . . . ?
C221 C220 C230 C229 159(2) . . . . ?
