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#$Date: 2024-05-05 04:04:43 +0300 (Sun, 05 May 2024) $
#$Revision: 291535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/27/7132767.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_7132767
loop_
_publ_author_name
'Emenike, Bright U.'
'Shinn, David W.'
'Spinelle, Ronald A.'
'Yoo, Barney'
'Rosario, Ambar M.'
_publ_section_title
;
 Quantifying macrocyclization-induced strain utilizing
 N-phenylimides as conformational reporters.
;
_journal_issue                   30
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4040
_journal_page_last               4043
_journal_paper_doi               10.1039/d3cc06296a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C124 H120 N8 O24'
_chemical_formula_weight         2106.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-26 deposited with the CCDC.	2024-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.721(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.0682(11)
_cell_length_b                   11.8271(7)
_cell_length_c                   27.346(3)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.4501
_cell_measurement_theta_min      2.3826
_cell_volume                     5286.9(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            53868
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.542
_diffrn_reflns_theta_min         2.307
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.520
_exptl_crystal_size_min          0.430
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0041(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         15010
_refine_ls_number_restraints     1083
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0799P)²+0.9609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1732
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10258
_reflns_number_total             15010
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc06296a2.cif
_cod_data_source_block           BUE_X2_2_0m
_cod_depositor_comments
'Adding full bibliography for 7132765--7132767.cif.'
_cod_original_cell_volume        5286.9(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7132767
_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   0.951
_shelx_estimated_absorpt_t_max   0.961
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
O1A O 0.31404(7) 0.63808(10) 0.46485(4) 0.0402(3) Uani 1 1 d . . . . .
O2A O 0.30962(8) 0.91367(12) 0.34778(5) 0.0485(3) Uani 1 1 d . . . . .
O3A O 0.12003(8) 0.60271(9) 0.47630(4) 0.0393(3) Uani 1 1 d . . . . .
N1A N 0.32920(8) 0.77273(11) 0.40764(5) 0.0328(3) Uani 1 1 d D . . . .
C1A C 0.28463(10) 0.71251(13) 0.43478(6) 0.0313(3) Uani 1 1 d . . . . .
C2A C 0.19803(10) 0.75770(12) 0.42016(5) 0.0284(3) Uani 1 1 d . . . . .
H2A H 0.186062 0.789615 0.451113 0.034 Uiso 1 1 calc R U . . .
C3A C 0.19760(10) 0.85419(13) 0.38192(6) 0.0312(3) Uani 1 1 d . . . . .
H3A H 0.189051 0.927492 0.397877 0.037 Uiso 1 1 calc R U . A 1
C4A C 0.28265(10) 0.85419(14) 0.37529(6) 0.0347(3) Uani 1 1 d . . . . .
C5A C 0.13242(11) 0.56593(13) 0.42963(7) 0.0385(4) Uani 1 1 d . . . . .
H5AA H 0.088652 0.512258 0.412433 0.046 Uiso 1 1 calc R U . . .
H5AB H 0.185553 0.526192 0.436649 0.046 Uiso 1 1 calc R U . . .
C6A C 0.13163(10) 0.66636(12) 0.39507(6) 0.0308(3) Uani 1 1 d D . . . .
C7A C 0.05127(10) 0.73266(12) 0.38023(6) 0.0303(3) Uani 1 1 d . . . . .
C8A C -0.01591(10) 0.71213(14) 0.39789(6) 0.0352(3) Uani 1 1 d . . . . .
H8A H -0.015045 0.651345 0.420744 0.042 Uiso 1 1 calc R U . . .
C9A C -0.08458(10) 0.78121(15) 0.38187(6) 0.0372(4) Uani 1 1 d . . . . .
H9A H -0.131042 0.766649 0.393425 0.045 Uiso 1 1 calc R U . . .
C10A C -0.08559(10) 0.87079(14) 0.34929(6) 0.0359(4) Uani 1 1 d . . . . .
H10A H -0.132718 0.917497 0.338589 0.043 Uiso 1 1 calc R U . . .
C11A C -0.01798(10) 0.89303(14) 0.33204(6) 0.0335(3) Uani 1 1 d . . . . .
H11A H -0.018381 0.955796 0.310288 0.040 Uiso 1 1 calc R U . . .
C12A C 0.05014(10) 0.82290(13) 0.34680(5) 0.0309(3) Uani 1 1 d . . . . .
C13A C 0.1287(6) 0.8397(4) 0.3312(3) 0.0305(9) Uani 0.728(5) 1 d D U P B 1
C14A C 0.1258(3) 0.9371(3) 0.29390(14) 0.0362(8) Uani 0.728(5) 1 d D U P B 1
H14A H 0.176000 0.936780 0.282626 0.043 Uiso 0.728(5) 1 calc R U P B 1
H14B H 0.078032 0.928089 0.263422 0.043 Uiso 0.728(5) 1 calc R U P B 1
C15A C 0.1475(7) 0.6347(5) 0.3439(2) 0.0341(9) Uani 0.728(5) 1 d D U P B 1
C16A C 0.1634(5) 0.5257(4) 0.3294(2) 0.0454(11) Uani 0.728(5) 1 d D U P B 1
H16A H 0.165634 0.463713 0.351851 0.054 Uiso 0.728(5) 1 calc R U P B 1
C17A C 0.1759(4) 0.5085(4) 0.28142(18) 0.0514(11) Uani 0.728(5) 1 d D U P B 1
H17A H 0.185903 0.434344 0.271214 0.062 Uiso 0.728(5) 1 calc R U P B 1
C18A C 0.1739(3) 0.5981(4) 0.24915(17) 0.0522(10) Uani 0.728(5) 1 d D U P B 1
H18A H 0.182812 0.585558 0.216847 0.063 Uiso 0.728(5) 1 calc R U P B 1
C19A C 0.1591(3) 0.7069(4) 0.26330(18) 0.0430(9) Uani 0.728(5) 1 d D U P B 1
H19A H 0.158097 0.768373 0.240794 0.052 Uiso 0.728(5) 1 calc R U P B 1
C20A C 0.1455(5) 0.7259(4) 0.3106(2) 0.0340(8) Uani 0.728(5) 1 d D U P B 1
O4A O 0.1198(3) 1.0403(3) 0.31883(10) 0.0421(7) Uani 0.728(5) 1 d D U P B 1
C23A C 0.1269(2) 1.1363(3) 0.28916(13) 0.0504(8) Uani 0.728(5) 1 d D U P B 1
H23A H 0.172941 1.123627 0.274572 0.061 Uiso 0.728(5) 1 calc R U P B 1
H23B H 0.140809 1.202678 0.312065 0.061 Uiso 0.728(5) 1 calc R U P B 1
C24A C 0.0529(2) 1.1634(3) 0.24699(11) 0.0613(9) Uani 0.728(5) 1 d D U P B 1
H24A H 0.006501 1.174926 0.260775 0.092 Uiso 0.728(5) 1 calc R U P B 1
H24B H 0.040822 1.100696 0.222517 0.092 Uiso 0.728(5) 1 calc R U P B 1
H24C H 0.062445 1.232440 0.229739 0.092 Uiso 0.728(5) 1 calc R U P B 1
C13C C 0.1280(18) 0.8186(11) 0.3276(7) 0.033(2) Uani 0.272(5) 1 d D U P B 2
C14C C 0.1227(10) 0.9042(9) 0.2854(5) 0.041(2) Uani 0.272(5) 1 d D U P B 2
H14E H 0.170854 0.895957 0.272341 0.049 Uiso 0.272(5) 1 calc R U P B 2
H14F H 0.072969 0.889634 0.256808 0.049 Uiso 0.272(5) 1 calc R U P B 2
C15C C 0.149(2) 0.6173(13) 0.3489(7) 0.040(2) Uani 0.272(5) 1 d D U P B 2
C16C C 0.1614(14) 0.5042(11) 0.3397(5) 0.040(2) Uani 0.272(5) 1 d D U P B 2
H16C H 0.161633 0.447932 0.364529 0.048 Uiso 0.272(5) 1 calc R U P B 2
C17C C 0.1731(10) 0.4762(10) 0.2931(5) 0.046(2) Uani 0.272(5) 1 d D U P B 2
H17C H 0.183388 0.399618 0.286474 0.056 Uiso 0.272(5) 1 calc R U P B 2
C18C C 0.1702(9) 0.5563(9) 0.2563(5) 0.045(2) Uani 0.272(5) 1 d D U P B 2
H18C H 0.177352 0.534085 0.224528 0.054 Uiso 0.272(5) 1 calc R U P B 2
C19C C 0.1572(10) 0.6677(9) 0.2649(5) 0.044(2) Uani 0.272(5) 1 d D U P B 2
H19C H 0.156484 0.722872 0.239483 0.053 Uiso 0.272(5) 1 calc R U P B 2
C20C C 0.1447(15) 0.6997(10) 0.3119(6) 0.037(2) Uani 0.272(5) 1 d D U P B 2
O4C O 0.1201(7) 1.0157(8) 0.3038(3) 0.0452(17) Uani 0.272(5) 1 d D U P B 2
C23C C 0.1041(6) 1.0954(7) 0.2619(4) 0.060(2) Uani 0.272(5) 1 d D U P B 2
H23E H 0.046515 1.089470 0.240762 0.073 Uiso 0.272(5) 1 calc R U P B 2
H23F H 0.140079 1.079404 0.240075 0.073 Uiso 0.272(5) 1 calc R U P B 2
C24C C 0.1210(8) 1.2119(8) 0.2846(5) 0.090(3) Uani 0.272(5) 1 d D U P B 2
H24G H 0.095967 1.219834 0.312480 0.136 Uiso 0.272(5) 1 calc R U P B 2
H24H H 0.097740 1.268493 0.258202 0.136 Uiso 0.272(5) 1 calc R U P B 2
H24I H 0.180194 1.223418 0.297815 0.136 Uiso 0.272(5) 1 calc R U P B 2
C21A C 0.13760(12) 0.51475(15) 0.51328(7) 0.0475(5) Uani 1 1 d . . . . .
H21A H 0.197496 0.504045 0.526707 0.057 Uiso 1 1 calc R U . . .
H21B H 0.113020 0.442920 0.497483 0.057 Uiso 1 1 calc R U . . .
C22A C 0.10303(14) 0.54635(19) 0.55561(7) 0.0562(6) Uani 1 1 d . . . . .
H22A H 0.122811 0.493392 0.584056 0.084 Uiso 1 1 calc R U . . .
H22B H 0.043170 0.543233 0.543417 0.084 Uiso 1 1 calc R U . . .
H22C H 0.120377 0.623216 0.567188 0.084 Uiso 1 1 calc R U . . .
C25A C 0.4130(3) 0.7515(9) 0.4109(4) 0.0330(12) Uani 0.724(4) 1 d D U P C 1
C26A C 0.4674(3) 0.8331(7) 0.4383(4) 0.0372(11) Uani 0.724(4) 1 d D U P C 1
H26A H 0.447853 0.896047 0.452899 0.045 Uiso 0.724(4) 1 calc R U P C 1
C27A C 0.5502(4) 0.8211(6) 0.4437(3) 0.0414(13) Uani 0.724(4) 1 d D U P C 1
H27A H 0.588606 0.876115 0.461305 0.050 Uiso 0.724(4) 1 calc R U P C 1
C28A C 0.5750(3) 0.7263(7) 0.4226(4) 0.0378(12) Uani 0.724(4) 1 d D U P C 1
C29A C 0.5222(4) 0.6456(7) 0.3961(5) 0.0417(13) Uani 0.724(4) 1 d D U P C 1
H29A H 0.542487 0.583749 0.381146 0.050 Uiso 0.724(4) 1 calc R U P C 1
C30A C 0.4379(5) 0.6541(7) 0.3908(4) 0.0344(10) Uani 0.724(4) 1 d D U P C 1
C31A C 0.37565(15) 0.5729(2) 0.36106(10) 0.0418(7) Uani 0.724(4) 1 d D U P C 1
H31A H 0.345170 0.540920 0.383174 0.063 Uiso 0.724(4) 1 calc R U P C 1
H31B H 0.403034 0.511922 0.348056 0.063 Uiso 0.724(4) 1 calc R U P C 1
H31C H 0.337768 0.612353 0.332341 0.063 Uiso 0.724(4) 1 calc R U P C 1
N2A N 0.6629(3) 0.7071(5) 0.4272(3) 0.0531(13) Uani 0.724(4) 1 d D U P C 1
O5A O 0.6834(5) 0.6127(5) 0.4151(3) 0.0595(12) Uani 0.724(4) 1 d D U P C 1
O6A O 0.7093(3) 0.7845(5) 0.4440(2) 0.0935(16) Uani 0.724(4) 1 d D U P C 1
C25C C 0.4177(7) 0.762(2) 0.4159(11) 0.028(2) Uani 0.276(4) 1 d D U P C 2
C26C C 0.4353(13) 0.668(2) 0.3902(12) 0.039(2) Uani 0.276(4) 1 d D U P C 2
H26C H 0.391241 0.627651 0.367948 0.046 Uiso 0.276(4) 1 calc R U P C 2
C27C C 0.5147(11) 0.6315(17) 0.3958(11) 0.033(2) Uani 0.276(4) 1 d D U P C 2
H27C H 0.526084 0.557743 0.385860 0.040 Uiso 0.276(4) 1 calc R U P C 2
C28C C 0.5771(9) 0.7095(18) 0.4170(11) 0.037(2) Uani 0.276(4) 1 d D U P C 2
C29C C 0.5615(10) 0.8087(17) 0.4366(8) 0.033(2) Uani 0.276(4) 1 d D U P C 2
H29C H 0.604951 0.860291 0.450179 0.040 Uiso 0.276(4) 1 calc R U P C 2
C30C C 0.4826(9) 0.8363(17) 0.4371(9) 0.034(2) Uani 0.276(4) 1 d D U P C 2
C31C C 0.4630(4) 0.9375(5) 0.4632(2) 0.0397(15) Uani 0.276(4) 1 d D U P C 2
H31D H 0.458150 0.916010 0.496801 0.059 Uiso 0.276(4) 1 calc R U P C 2
H31E H 0.411187 0.970027 0.442641 0.059 Uiso 0.276(4) 1 calc R U P C 2
H31F H 0.506758 0.993566 0.467380 0.059 Uiso 0.276(4) 1 calc R U P C 2
N2C N 0.6655(9) 0.6866(14) 0.4218(10) 0.048(2) Uani 0.276(4) 1 d D U P C 2
O5C O 0.7111(7) 0.7720(9) 0.4268(3) 0.0392(14) Uani 0.276(4) 1 d D U P C 2
O6C O 0.6844(12) 0.5885(12) 0.4226(7) 0.056(3) Uani 0.276(4) 1 d D U P C 2
O1B O 0.65075(8) 0.12858(10) 0.46975(4) 0.0413(3) Uani 1 1 d . . . . .
O2B O 0.55316(8) 0.39782(9) 0.34851(5) 0.0400(3) Uani 1 1 d . . . . .
O3B O 0.85024(7) 0.07498(9) 0.47571(4) 0.0357(3) Uani 1 1 d . . . . .
O4B O 0.71272(7) 0.49041(9) 0.30866(4) 0.0371(3) Uani 1 1 d D . . . .
N1B N 0.58669(9) 0.26513(11) 0.41195(5) 0.0337(3) Uani 1 1 d D . . . .
C1B C 0.65390(10) 0.19854(13) 0.43809(5) 0.0321(3) Uani 1 1 d . . . . .
C2B C 0.72626(10) 0.23143(12) 0.41951(5) 0.0301(3) Uani 1 1 d . . . . .
H2B H 0.770723 0.262457 0.448730 0.036 Uiso 1 1 calc R U . . .
C3B C 0.69400(10) 0.32595(12) 0.37984(5) 0.0299(3) Uani 1 1 d . . . . .
H3B H 0.723001 0.398291 0.392657 0.036 Uiso 1 1 calc R U . . .
C4B C 0.60442(10) 0.33772(12) 0.37647(6) 0.0306(3) Uani 1 1 d . . . . .
C5B C 0.79101(10) 0.03346(12) 0.43174(5) 0.0318(3) Uani 1 1 d . . . . .
H5BA H 0.744391 0.000457 0.441549 0.038 Uiso 1 1 calc R U . . .
H5BB H 0.815394 -0.026498 0.415494 0.038 Uiso 1 1 calc R U . . .
C6B C 0.76124(10) 0.13015(12) 0.39437(5) 0.0291(3) Uani 1 1 d . . . . .
C7B C 0.82760(10) 0.18278(13) 0.37425(5) 0.0321(3) Uani 1 1 d . . . . .
C8B C 0.90938(11) 0.15081(14) 0.38715(6) 0.0374(4) Uani 1 1 d . . . . .
H8B H 0.928516 0.090760 0.410622 0.045 Uiso 1 1 calc R U . . .
C9B C 0.96329(12) 0.20677(16) 0.36568(7) 0.0436(4) Uani 1 1 d . . . . .
H9B H 1.018830 0.183526 0.373809 0.052 Uiso 1 1 calc R U . . .
C10B C 0.93581(12) 0.29673(16) 0.33233(7) 0.0438(4) Uani 1 1 d . . . . .
H10B H 0.973061 0.336321 0.318577 0.053 Uiso 1 1 calc R U . . .
C11B C 0.85398(11) 0.32883(14) 0.31907(6) 0.0376(4) Uani 1 1 d . . . . .
H11B H 0.835319 0.390189 0.296274 0.045 Uiso 1 1 calc R U . . .
C12B C 0.79982(10) 0.27113(12) 0.33919(5) 0.0316(3) Uani 1 1 d . . . . .
C13B C 0.70813(10) 0.29451(12) 0.32719(5) 0.0304(3) Uani 1 1 d D . . . .
C14B C 0.67744(10) 0.38702(12) 0.28762(6) 0.0327(3) Uani 1 1 d D . . . .
H14C H 0.693154 0.369664 0.256293 0.039 Uiso 1 1 calc R U . . .
H14D H 0.617055 0.392001 0.278483 0.039 Uiso 1 1 calc R U . . .
C15B C 0.69292(10) 0.09446(12) 0.34723(5) 0.0305(3) Uani 1 1 d D . . . .
C16B C 0.65928(11) -0.01289(13) 0.33747(6) 0.0372(4) Uani 1 1 d D . . . .
H16B H 0.678219 -0.072150 0.361405 0.045 Uiso 1 1 calc R U . . .
C17B C 0.59771(12) -0.03330(14) 0.29248(6) 0.0431(4) Uani 1 1 d D . . . .
H17B H 0.574896 -0.106912 0.285669 0.052 Uiso 1 1 calc R U . . .
C18B C 0.56934(12) 0.05266(14) 0.25751(6) 0.0416(4) Uani 1 1 d D . . . .
H18B H 0.526923 0.037926 0.227010 0.050 Uiso 1 1 calc R U . . .
C19B C 0.60278(11) 0.16066(13) 0.26689(6) 0.0353(4) Uani 1 1 d D . . . .
H19B H 0.583394 0.219659 0.242878 0.042 Uiso 1 1 calc R U . . .
C20B C 0.66463(10) 0.18149(12) 0.31157(5) 0.0299(3) Uani 1 1 d D . . . .
C21B C 0.86973(12) -0.00499(15) 0.51651(6) 0.0404(4) Uani 1 1 d . . . . .
H21C H 0.819163 -0.023069 0.525757 0.048 Uiso 1 1 calc R U . . .
H21D H 0.908454 0.030621 0.546649 0.048 Uiso 1 1 calc R U . . .
C22B C 0.90674(13) -0.11375(16) 0.50492(7) 0.0478(5) Uani 1 1 d . . . . .
H22D H 0.922684 -0.160767 0.535711 0.072 Uiso 1 1 calc R U . . .
H22E H 0.955106 -0.096842 0.493734 0.072 Uiso 1 1 calc R U . . .
H22F H 0.866503 -0.154396 0.477775 0.072 Uiso 1 1 calc R U . . .
C23B C 0.68609(13) 0.58245(14) 0.27541(7) 0.0460(4) Uani 1 1 d D . . . .
H23C H 0.625668 0.587528 0.265607 0.055 Uiso 1 1 calc R U . . .
H23D H 0.702964 0.571535 0.243987 0.055 Uiso 1 1 calc R U . . .
C24B C 0.72246(16) 0.68786(15) 0.30135(8) 0.0571(6) Uani 1 1 d D . . . .
H24D H 0.703387 0.700179 0.331479 0.086 Uiso 1 1 calc R U . . .
H24E H 0.705861 0.751795 0.277847 0.086 Uiso 1 1 calc R U . . .
H24F H 0.782234 0.681418 0.311910 0.086 Uiso 1 1 calc R U . . .
C25B C 0.5099(3) 0.2616(6) 0.4200(2) 0.0351(10) Uani 0.736(3) 1 d D U P D 1
C26B C 0.4876(2) 0.3459(3) 0.44771(14) 0.0361(7) Uani 0.736(3) 1 d D U P D 1
H26B H 0.525851 0.402787 0.463440 0.043 Uiso 0.736(3) 1 calc R U P D 1
C27B C 0.4092(2) 0.3479(3) 0.45274(12) 0.0399(6) Uani 0.736(3) 1 d D U P D 1
H27B H 0.392283 0.406076 0.471453 0.048 Uiso 0.736(3) 1 calc R U P D 1
C28B C 0.35590(18) 0.2617(3) 0.42940(12) 0.0369(6) Uani 0.736(3) 1 d D U P D 1
C29B C 0.3789(3) 0.1768(4) 0.40218(18) 0.0432(9) Uani 0.736(3) 1 d D U P D 1
H29B H 0.340983 0.118799 0.387413 0.052 Uiso 0.736(3) 1 calc R U P D 1
C30B C 0.4573(3) 0.1745(6) 0.3959(3) 0.0371(9) Uani 0.736(3) 1 d D U P D 1
C31B C 0.48413(15) 0.0836(2) 0.36575(10) 0.0413(6) Uani 0.736(3) 1 d D U P D 1
H31G H 0.534979 0.049322 0.386739 0.062 Uiso 0.736(3) 1 calc R U P D 1
H31H H 0.493397 0.116757 0.335042 0.062 Uiso 0.736(3) 1 calc R U P D 1
H31I H 0.441538 0.025536 0.355850 0.062 Uiso 0.736(3) 1 calc R U P D 1
N2B N 0.27196(17) 0.2617(3) 0.43403(10) 0.0477(6) Uani 0.736(3) 1 d D U P D 1
O5B O 0.2253(2) 0.1861(4) 0.41337(15) 0.0806(11) Uani 0.736(3) 1 d D U P D 1
O6B O 0.25388(18) 0.3350(2) 0.46108(14) 0.0718(8) Uani 0.736(3) 1 d D U P D 1
C25D C 0.4974(7) 0.2512(15) 0.4144(7) 0.032(2) Uani 0.264(3) 1 d D U P D 2
C26D C 0.4469(10) 0.1596(16) 0.3945(10) 0.039(2) Uani 0.264(3) 1 d D U P D 2
H26D H 0.469700 0.099827 0.379806 0.047 Uiso 0.264(3) 1 calc R U P D 2
C27D C 0.3665(8) 0.1493(10) 0.3945(6) 0.0371(18) Uani 0.264(3) 1 d D U P D 2
H27D H 0.335129 0.085381 0.379311 0.045 Uiso 0.264(3) 1 calc R U P D 2
C28D C 0.3322(6) 0.2331(8) 0.4167(4) 0.0448(17) Uani 0.264(3) 1 d D U P D 2
C29D C 0.3778(5) 0.3250(8) 0.4383(3) 0.0354(15) Uani 0.264(3) 1 d D U P D 2
H29D H 0.353258 0.383070 0.452900 0.042 Uiso 0.264(3) 1 calc R U P D 2
C30D C 0.4586(5) 0.3348(9) 0.4393(4) 0.0357(17) Uani 0.264(3) 1 d D U P D 2
C31D C 0.5100(5) 0.4310(6) 0.4661(3) 0.0501(17) Uani 0.264(3) 1 d D U P D 2
H31J H 0.547687 0.404004 0.498178 0.075 Uiso 0.264(3) 1 calc R U P D 2
H31K H 0.474587 0.489906 0.473429 0.075 Uiso 0.264(3) 1 calc R U P D 2
H31L H 0.541308 0.462071 0.444311 0.075 Uiso 0.264(3) 1 calc R U P D 2
N2D N 0.2423(7) 0.2340(7) 0.4133(5) 0.0542(17) Uani 0.264(3) 1 d D U P D 2
O5D O 0.2160(4) 0.3142(6) 0.4264(3) 0.0637(16) Uani 0.264(3) 1 d D U P D 2
O6D O 0.2135(6) 0.1348(6) 0.4063(4) 0.0628(19) Uani 0.264(3) 1 d D 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C5A O3A C21A 111.07(13) . . ?
C4A N1A C1A 113.02(13) . . ?
C4A N1A C25A 122.6(5) . . ?
C1A N1A C25A 124.3(5) . . ?
C4A N1A C25C 122.2(13) . . ?
C1A N1A C25C 124.4(13) . . ?
O1A C1A N1A 123.19(15) . . ?
O1A C1A C2A 128.24(15) . . ?
N1A C1A C2A 108.57(13) . . ?
C1A C2A C3A 104.69(13) . . ?
C1A C2A C6A 113.51(12) . . ?
C3A C2A C6A 110.43(12) . . ?
C1A C2A H2A 109.4 . . ?
C3A C2A H2A 109.4 . . ?
C6A C2A H2A 109.4 . . ?
C4A C3A C2A 105.24(12) . . ?
C4A C3A C13A 113.6(3) . . ?
C2A C3A C13A 112.2(3) . . ?
C4A C3A C13C 110.8(9) . . ?
C2A C3A C13C 106.2(6) . . ?
C4A C3A H3A 108.5 . . ?
C2A C3A H3A 108.5 . . ?
C13A C3A H3A 108.5 . . ?
O2A C4A N1A 123.12(16) . . ?
O2A C4A C3A 128.48(15) . . ?
N1A C4A C3A 108.39(13) . . ?
O3A C5A C6A 110.09(12) . . ?
O3A C5A H5AA 109.6 . . ?
C6A C5A H5AA 109.6 . . ?
O3A C5A H5AB 109.6 . . ?
C6A C5A H5AB 109.6 . . ?
H5AA C5A H5AB 108.2 . . ?
C15C C6A C5A 104.8(6) . . ?
C15C C6A C7A 110.9(11) . . ?
C5A C6A C7A 114.42(14) . . ?
C5A C6A C15A 113.7(2) . . ?
C7A C6A C15A 105.2(4) . . ?
C15C C6A C2A 109.9(12) . . ?
C5A C6A C2A 112.96(12) . . ?
C7A C6A C2A 104.01(11) . . ?
C15A C6A C2A 105.6(4) . . ?
C8A C7A C12A 120.16(15) . . ?
C8A C7A C6A 125.84(14) . . ?
C12A C7A C6A 113.97(14) . . ?
C7A C8A C9A 119.55(15) . . ?
C7A C8A H8A 120.2 . . ?
C9A C8A H8A 120.2 . . ?
C10A C9A C8A 120.41(16) . . ?
C10A C9A H9A 119.8 . . ?
C8A C9A H9A 119.8 . . ?
C9A C10A C11A 120.40(15) . . ?
C9A C10A H10A 119.8 . . ?
C11A C10A H10A 119.8 . . ?
C12A C11A C10A 119.64(15) . . ?
C12A C11A H11A 120.2 . . ?
C10A C11A H11A 120.2 . . ?
C11A C12A C7A 119.81(15) . . ?
C11A C12A C13A 124.6(3) . . ?
C7A C12A C13A 115.5(3) . . ?
C11A C12A C13C 130.0(6) . . ?
C7A C12A C13C 109.9(5) . . ?
C20A C13A C14A 113.0(4) . . ?
C20A C13A C12A 105.2(5) . . ?
C14A C13A C12A 114.9(5) . . ?
C20A C13A C3A 104.7(5) . . ?
C14A C13A C3A 112.6(5) . . ?
C12A C13A C3A 105.4(4) . . ?
O4A C14A C13A 108.6(3) . . ?
O4A C14A H14A 110.0 . . ?
C13A C14A H14A 110.0 . . ?
O4A C14A H14B 110.0 . . ?
C13A C14A H14B 110.0 . . ?
H14A C14A H14B 108.3 . . ?
C16A C15A C20A 119.5(4) . . ?
C16A C15A C6A 125.4(4) . . ?
C20A C15A C6A 115.0(4) . . ?
C15A C16A C17A 119.6(4) . . ?
C15A C16A H16A 120.2 . . ?
C17A C16A H16A 120.2 . . ?
C18A C17A C16A 120.4(4) . . ?
C18A C17A H17A 119.8 . . ?
C16A C17A H17A 119.8 . . ?
C17A C18A C19A 120.6(4) . . ?
C17A C18A H18A 119.7 . . ?
C19A C18A H18A 119.7 . . ?
C18A C19A C20A 120.0(4) . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A C15A 119.8(4) . . ?
C19A C20A C13A 126.0(4) . . ?
C15A C20A C13A 114.2(4) . . ?
C14A O4A C23A 112.6(3) . . ?
O4A C23A C24A 115.2(3) . . ?
O4A C23A H23A 108.5 . . ?
C24A C23A H23A 108.5 . . ?
O4A C23A H23B 108.5 . . ?
C24A C23A H23B 108.5 . . ?
H23A C23A H23B 107.5 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C14C C13C C20C 112.0(11) . . ?
C14C C13C C12A 111.3(14) . . ?
C20C C13C C12A 111.8(14) . . ?
C14C C13C C3A 112.4(13) . . ?
C20C C13C C3A 110.0(14) . . ?
C12A C13C C3A 98.6(9) . . ?
O4C C14C C13C 110.6(9) . . ?
O4C C14C H14E 109.5 . . ?
C13C C14C H14E 109.5 . . ?
O4C C14C H14F 109.5 . . ?
C13C C14C H14F 109.5 . . ?
H14E C14C H14F 108.1 . . ?
C16C C15C C20C 121.6(11) . . ?
C16C C15C C6A 127.0(12) . . ?
C20C C15C C6A 111.1(11) . . ?
C17C C16C C15C 117.7(11) . . ?
C17C C16C H16C 121.1 . . ?
C15C C16C H16C 121.1 . . ?
C18C C17C C16C 121.6(11) . . ?
C18C C17C H17C 119.2 . . ?
C16C C17C H17C 119.2 . . ?
C19C C18C C17C 120.9(11) . . ?
C19C C18C H18C 119.5 . . ?
C17C C18C H18C 119.5 . . ?
C18C C19C C20C 119.2(10) . . ?
C18C C19C H19C 120.4 . . ?
C20C C19C H19C 120.4 . . ?
C15C C20C C19C 118.8(10) . . ?
C15C C20C C13C 114.6(12) . . ?
C19C C20C C13C 126.5(11) . . ?
C14C O4C C23C 110.1(8) . . ?
O4C C23C C24C 107.5(8) . . ?
O4C C23C H23E 110.2 . . ?
C24C C23C H23E 110.2 . . ?
O4C C23C H23F 110.2 . . ?
C24C C23C H23F 110.2 . . ?
H23E C23C H23F 108.5 . . ?
C23C C24C H24G 109.5 . . ?
C23C C24C H24H 109.5 . . ?
H24G C24C H24H 109.5 . . ?
C23C C24C H24I 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
O3A C21A C22A 108.63(16) . . ?
O3A C21A H21A 110.0 . . ?
C22A C21A H21A 110.0 . . ?
O3A C21A H21B 110.0 . . ?
C22A C21A H21B 110.0 . . ?
H21A C21A H21B 108.3 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C30A C25A C26A 123.4(5) . . ?
C30A C25A N1A 122.2(6) . . ?
C26A C25A N1A 114.3(6) . . ?
C27A C26A C25A 119.1(6) . . ?
C27A C26A H26A 120.4 . . ?
C25A C26A H26A 120.4 . . ?
C28A C27A C26A 117.6(6) . . ?
C28A C27A H27A 121.2 . . ?
C26A C27A H27A 121.2 . . ?
C29A C28A C27A 123.6(5) . . ?
C29A C28A N2A 115.7(6) . . ?
C27A C28A N2A 120.7(5) . . ?
C28A C29A C30A 120.1(7) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C25A C30A C29A 115.9(7) . . ?
C25A C30A C31A 119.9(6) . . ?
C29A C30A C31A 123.8(6) . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
O6A N2A O5A 125.2(6) . . ?
O6A N2A C28A 116.8(5) . . ?
O5A N2A C28A 118.0(6) . . ?
C26C C25C C30C 116.7(12) . . ?
C26C C25C N1A 110.8(14) . . ?
C30C C25C N1A 131.6(16) . . ?
C27C C26C C25C 122.6(18) . . ?
C27C C26C H26C 118.7 . . ?
C25C C26C H26C 118.7 . . ?
C26C C27C C28C 116.2(17) . . ?
C26C C27C H27C 121.9 . . ?
C28C C27C H27C 121.9 . . ?
C29C C28C C27C 121.5(13) . . ?
C29C C28C N2C 115.6(14) . . ?
C27C C28C N2C 122.8(14) . . ?
C28C C29C C30C 120.8(15) . . ?
C28C C29C H29C 119.6 . . ?
C30C C29C H29C 119.6 . . ?
C29C C30C C25C 120.0(14) . . ?
C29C C30C C31C 123.3(13) . . ?
C25C C30C C31C 116.5(12) . . ?
C30C C31C H31D 109.5 . . ?
C30C C31C H31E 109.5 . . ?
H31D C31C H31E 109.5 . . ?
C30C C31C H31F 109.5 . . ?
H31D C31C H31F 109.5 . . ?
H31E C31C H31F 109.5 . . ?
O6C N2C O5C 128.2(15) . . ?
O6C N2C C28C 115.7(16) . . ?
O5C N2C C28C 116.0(13) . . ?
C5B O3B C21B 112.49(12) . . ?
C23B O4B C14B 112.73(11) . . ?
C25B N1B C4B 122.1(3) . . ?
C25B N1B C1B 124.9(3) . . ?
C4B N1B C1B 113.00(14) . . ?
C4B N1B C25D 120.6(7) . . ?
C1B N1B C25D 125.9(8) . . ?
O1B C1B N1B 123.33(16) . . ?
O1B C1B C2B 128.59(14) . . ?
N1B C1B C2B 108.08(13) . . ?
C1B C2B C3B 105.13(12) . . ?
C1B C2B C6B 113.42(12) . . ?
C3B C2B C6B 110.23(12) . . ?
C1B C2B H2B 109.3 . . ?
C3B C2B H2B 109.3 . . ?
C6B C2B H2B 109.3 . . ?
C4B C3B C2B 105.04(12) . . ?
C4B C3B C13B 112.65(12) . . ?
C2B C3B C13B 110.77(12) . . ?
C4B C3B H3B 109.4 . . ?
C2B C3B H3B 109.4 . . ?
C13B C3B H3B 109.4 . . ?
O2B C4B N1B 122.60(15) . . ?
O2B C4B C3B 128.77(14) . . ?
N1B C4B C3B 108.63(12) . . ?
O3B C5B C6B 109.17(12) . . ?
O3B C5B H5BA 109.8 . . ?
C6B C5B H5BA 109.8 . . ?
O3B C5B H5BB 109.8 . . ?
C6B C5B H5BB 109.8 . . ?
H5BA C5B H5BB 108.3 . . ?
C5B C6B C7B 114.19(13) . . ?
C5B C6B C15B 112.69(12) . . ?
C7B C6B C15B 105.88(12) . . ?
C5B C6B C2B 111.87(12) . . ?
C7B C6B C2B 105.06(12) . . ?
C15B C6B C2B 106.51(12) . . ?
C8B C7B C12B 119.50(16) . . ?
C8B C7B C6B 126.33(14) . . ?
C12B C7B C6B 114.17(14) . . ?
C7B C8B C9B 120.04(15) . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C10B C9B C8B 120.03(17) . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C11B C10B C9B 120.20(18) . . ?
C11B C10B H10B 119.9 . . ?
C9B C10B H10B 119.9 . . ?
C12B C11B C10B 119.82(15) . . ?
C12B C11B H11B 120.1 . . ?
C10B C11B H11B 120.1 . . ?
C11B C12B C7B 120.34(15) . . ?
C11B C12B C13B 125.80(13) . . ?
C7B C12B C13B 113.86(14) . . ?
C14B C13B C12B 113.85(13) . . ?
C14B C13B C20B 112.94(12) . . ?
C12B C13B C20B 106.66(12) . . ?
C14B C13B C3B 111.66(12) . . ?
C12B C13B C3B 105.28(11) . . ?
C20B C13B C3B 105.81(12) . . ?
O4B C14B C13B 108.30(11) . . ?
O4B C14B H14C 110.0 . . ?
C13B C14B H14C 110.0 . . ?
O4B C14B H14D 110.0 . . ?
C13B C14B H14D 110.0 . . ?
H14C C14B H14D 108.4 . . ?
C16B C15B C20B 119.77(13) . . ?
C16B C15B C6B 126.04(13) . . ?
C20B C15B C6B 114.19(13) . . ?
C15B C16B C17B 119.67(15) . . ?
C15B C16B H16B 120.2 . . ?
C17B C16B H16B 120.2 . . ?
C18B C17B C16B 120.60(15) . . ?
C18B C17B H17B 119.7 . . ?
C16B C17B H17B 119.7 . . ?
C17B C18B C19B 120.20(15) . . ?
C17B C18B H18B 119.9 . . ?
C19B C18B H18B 119.9 . . ?
C20B C19B C18B 119.52(14) . . ?
C20B C19B H19B 120.2 . . ?
C18B C19B H19B 120.2 . . ?
C19B C20B C15B 120.24(14) . . ?
C19B C20B C13B 125.90(13) . . ?
C15B C20B C13B 113.86(12) . . ?
O3B C21B C22B 114.77(14) . . ?
O3B C21B H21C 108.6 . . ?
C22B C21B H21C 108.6 . . ?
O3B C21B H21D 108.6 . . ?
C22B C21B H21D 108.6 . . ?
H21C C21B H21D 107.6 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O4B C23B C24B 109.20(14) . . ?
O4B C23B H23C 109.8 . . ?
C24B C23B H23C 109.8 . . ?
O4B C23B H23D 109.8 . . ?
C24B C23B H23D 109.8 . . ?
H23C C23B H23D 108.3 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26B C25B N1B 119.3(4) . . ?
C26B C25B C30B 123.6(4) . . ?
N1B C25B C30B 117.0(5) . . ?
C25B C26B C27B 119.8(3) . . ?
C25B C26B H26B 120.1 . . ?
C27B C26B H26B 120.1 . . ?
C26B C27B C28B 117.6(3) . . ?
C26B C27B H27B 121.2 . . ?
C28B C27B H27B 121.2 . . ?
C29B C28B C27B 122.2(3) . . ?
C29B C28B N2B 118.9(3) . . ?
C27B C28B N2B 118.9(3) . . ?
C28B C29B C30B 121.0(4) . . ?
C28B C29B H29B 119.5 . . ?
C30B C29B H29B 119.5 . . ?
C29B C30B C25B 115.7(5) . . ?
C29B C30B C31B 122.4(4) . . ?
C25B C30B C31B 121.9(4) . . ?
C30B C31B H31G 109.5 . . ?
C30B C31B H31H 109.5 . . ?
H31G C31B H31H 109.5 . . ?
C30B C31B H31I 109.5 . . ?
H31G C31B H31I 109.5 . . ?
H31H C31B H31I 109.5 . . ?
O5B N2B O6B 123.3(3) . . ?
O5B N2B C28B 118.7(3) . . ?
O6B N2B C28B 117.9(3) . . ?
C26D C25D C30D 113.4(10) . . ?
C26D C25D N1B 124.6(11) . . ?
C30D C25D N1B 122.0(10) . . ?
C27D C26D C25D 124.9(14) . . ?
C27D C26D H26D 117.6 . . ?
C25D C26D H26D 117.6 . . ?
C28D C27D C26D 119.1(10) . . ?
C28D C27D H27D 120.5 . . ?
C26D C27D H27D 120.5 . . ?
C29D C28D C27D 120.0(8) . . ?
C29D C28D N2D 117.6(8) . . ?
C27D C28D N2D 122.1(8) . . ?
C28D C29D C30D 121.2(8) . . ?
C28D C29D H29D 119.4 . . ?
C30D C29D H29D 119.4 . . ?
C29D C30D C25D 121.2(9) . . ?
C29D C30D C31D 121.1(9) . . ?
C25D C30D C31D 117.6(9) . . ?
C30D C31D H31J 109.5 . . ?
C30D C31D H31K 109.5 . . ?
H31J C31D H31K 109.5 . . ?
C30D C31D H31L 109.5 . . ?
H31J C31D H31L 109.5 . . ?
H31K C31D H31L 109.5 . . ?
O5D N2D O6D 129.9(11) . . ?
O5D N2D C28D 117.9(8) . . ?
O6D N2D C28D 110.3(10) . . ?
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
O1A C1A 1.2105(19) . ?
O2A C4A 1.213(2) . ?
O3A C5A 1.421(2) . ?
O3A C21A 1.421(2) . ?
N1A C4A 1.392(2) . ?
N1A C1A 1.401(2) . ?
N1A C25A 1.430(5) . ?
N1A C25C 1.467(11) . ?
C1A C2A 1.513(2) . ?
C2A C3A 1.546(2) . ?
C2A C6A 1.573(2) . ?
C2A H2A 1.0000 . ?
C3A C4A 1.514(2) . ?
C3A C13A 1.548(9) . ?
C3A C13C 1.67(2) . ?
C3A H3A 1.0000 . ?
C5A C6A 1.516(2) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C15C 1.497(12) . ?
C6A C7A 1.530(2) . ?
C6A C15A 1.545(4) . ?
C7A C8A 1.388(2) . ?
C7A C12A 1.402(2) . ?
C8A C9A 1.392(2) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.381(2) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.391(2) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.390(2) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.531(10) . ?
C12A C13C 1.56(3) . ?
C13A C20A 1.519(5) . ?
C13A C14A 1.530(5) . ?
C14A O4A 1.416(4) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.398(5) . ?
C15A C20A 1.407(5) . ?
C16A C17A 1.404(5) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.374(5) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.387(5) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.395(5) . ?
C19A H19A 0.9500 . ?
O4A C23A 1.420(4) . ?
C23A C24A 1.479(4) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C13C C14C 1.519(13) . ?
C13C C20C 1.521(12) . ?
C14C O4C 1.417(9) . ?
C14C H14E 0.9900 . ?
C14C H14F 0.9900 . ?
C15C C16C 1.387(12) . ?
C15C C20C 1.391(12) . ?
C16C C17C 1.385(12) . ?
C16C H16C 0.9500 . ?
C17C C18C 1.372(11) . ?
C17C H17C 0.9500 . ?
C18C C19C 1.367(11) . ?
C18C H18C 0.9500 . ?
C19C C20C 1.413(12) . ?
C19C H19C 0.9500 . ?
O4C C23C 1.447(10) . ?
C23C C24C 1.505(12) . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C24C H24G 0.9800 . ?
C24C H24H 0.9800 . ?
C24C H24I 0.9800 . ?
C21A C22A 1.490(3) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C25A C30A 1.394(8) . ?
C25A C26A 1.397(8) . ?
C26A C27A 1.385(7) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.382(7) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.369(8) . ?
C28A N2A 1.486(5) . ?
C29A C30A 1.408(8) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.489(9) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
N2A O6A 1.210(7) . ?
N2A O5A 1.243(7) . ?
C25C C26C 1.39(2) . ?
C25C C30C 1.404(18) . ?
C26C C27C 1.389(19) . ?
C26C H26C 0.9500 . ?
C27C C28C 1.403(17) . ?
C27C H27C 0.9500 . ?
C28C C29C 1.347(16) . ?
C28C N2C 1.501(13) . ?
C29C C30C 1.390(15) . ?
C29C H29C 0.9500 . ?
C30C C31C 1.480(16) . ?
C31C H31D 0.9800 . ?
C31C H31E 0.9800 . ?
C31C H31F 0.9800 . ?
N2C O6C 1.203(16) . ?
N2C O5C 1.258(15) . ?
O1B C1B 1.2098(19) . ?
O2B C4B 1.2126(18) . ?
O3B C5B 1.4175(18) . ?
O3B C21B 1.4271(19) . ?
O4B C23B 1.4074(19) . ?
O4B C14B 1.4105(18) . ?
N1B C25B 1.391(5) . ?
N1B C4B 1.393(2) . ?
N1B C1B 1.405(2) . ?
N1B C25D 1.554(10) . ?
C1B C2B 1.515(2) . ?
C2B C3B 1.5447(19) . ?
C2B C6B 1.581(2) . ?
C2B H2B 1.0000 . ?
C3B C4B 1.511(2) . ?
C3B C13B 1.572(2) . ?
C3B H3B 1.0000 . ?
C5B C6B 1.5202(19) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B C7B 1.527(2) . ?
C6B C15B 1.528(2) . ?
C7B C8B 1.390(2) . ?
C7B C12B 1.405(2) . ?
C8B C9B 1.393(3) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.392(2) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.391(3) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.384(2) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.529(2) . ?
C13B C14B 1.5219(19) . ?
C13B C20B 1.529(2) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.387(2) . ?
C15B C20B 1.405(2) . ?
C16B C17B 1.390(2) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.384(2) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.392(2) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.388(2) . ?
C19B H19B 0.9500 . ?
C21B C22B 1.506(3) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B C24B 1.480(3) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.371(6) . ?
C25B C30B 1.401(6) . ?
C26B C27B 1.384(4) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.393(4) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.372(5) . ?
C28B N2B 1.474(4) . ?
C29B C30B 1.397(6) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.504(7) . ?
C31B H31G 0.9800 . ?
C31B H31H 0.9800 . ?
C31B H31I 0.9800 . ?
N2B O5B 1.221(4) . ?
N2B O6B 1.236(4) . ?
C25D C26D 1.394(16) . ?
C25D C30D 1.461(13) . ?
C26D C27D 1.378(15) . ?
C26D H26D 0.9500 . ?
C27D C28D 1.378(12) . ?
C27D H27D 0.9500 . ?
C28D C29D 1.369(10) . ?
C28D N2D 1.509(12) . ?
C29D C30D 1.377(11) . ?
C29D H29D 0.9500 . ?
C30D C31D 1.493(11) . ?
C31D H31J 0.9800 . ?
C31D H31K 0.9800 . ?
C31D H31L 0.9800 . ?
N2D O5D 1.150(10) . ?
N2D O6D 1.265(9) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4A N1A C1A O1A 179.97(14) . . . . ?
C25A N1A C1A O1A 2.0(5) . . . . ?
C25C N1A C1A O1A -6.6(10) . . . . ?
C4A N1A C1A C2A -0.63(17) . . . . ?
C25A N1A C1A C2A -178.6(4) . . . . ?
C25C N1A C1A C2A 172.8(10) . . . . ?
O1A C1A C2A C3A 178.04(15) . . . . ?
N1A C1A C2A C3A -1.32(15) . . . . ?
O1A C1A C2A C6A -61.5(2) . . . . ?
N1A C1A C2A C6A 119.18(13) . . . . ?
C1A C2A C3A C4A 2.59(15) . . . . ?
C6A C2A C3A C4A -119.94(13) . . . . ?
C1A C2A C3A C13A 126.7(3) . . . . ?
C6A C2A C3A C13A 4.1(3) . . . . ?
C1A C2A C3A C13C 120.2(8) . . . . ?
C6A C2A C3A C13C -2.4(8) . . . . ?
C1A N1A C4A O2A -178.52(16) . . . . ?
C25A N1A C4A O2A -0.5(4) . . . . ?
C25C N1A C4A O2A 7.9(10) . . . . ?
C1A N1A C4A C3A 2.38(18) . . . . ?
C25A N1A C4A C3A -179.6(4) . . . . ?
C25C N1A C4A C3A -171.2(10) . . . . ?
C2A C3A C4A O2A 177.91(17) . . . . ?
C13A C3A C4A O2A 54.7(3) . . . . ?
C13C C3A C4A O2A 63.5(5) . . . . ?
C2A C3A C4A N1A -3.05(16) . . . . ?
C13A C3A C4A N1A -126.2(2) . . . . ?
C13C C3A C4A N1A -117.5(5) . . . . ?
C21A O3A C5A C6A -167.62(14) . . . . ?
O3A C5A C6A C15C 177.3(14) . . . . ?
O3A C5A C6A C7A -61.00(17) . . . . ?
O3A C5A C6A C15A 178.1(5) . . . . ?
O3A C5A C6A C2A 57.75(18) . . . . ?
C1A C2A C6A C15C -57.2(9) . . . . ?
C3A C2A C6A C15C 60.0(9) . . . . ?
C1A C2A C6A C5A 59.39(17) . . . . ?
C3A C2A C6A C5A 176.59(13) . . . . ?
C1A C2A C6A C7A -175.96(12) . . . . ?
C3A C2A C6A C7A -58.76(15) . . . . ?
C1A C2A C6A C15A -65.5(3) . . . . ?
C3A C2A C6A C15A 51.7(3) . . . . ?
C15C C6A C7A C8A 122.2(10) . . . . ?
C5A C6A C7A C8A 3.9(2) . . . . ?
C15A C6A C7A C8A 129.4(4) . . . . ?
C2A C6A C7A C8A -119.76(16) . . . . ?
C15C C6A C7A C12A -59.6(10) . . . . ?
C5A C6A C7A C12A -177.84(13) . . . . ?
C15A C6A C7A C12A -52.3(4) . . . . ?
C2A C6A C7A C12A 58.47(15) . . . . ?
C12A C7A C8A C9A 0.5(2) . . . . ?
C6A C7A C8A C9A 178.60(14) . . . . ?
C7A C8A C9A C10A -1.0(2) . . . . ?
C8A C9A C10A C11A 0.0(2) . . . . ?
C9A C10A C11A C12A 1.5(2) . . . . ?
C10A C11A C12A C7A -2.1(2) . . . . ?
C10A C11A C12A C13A -178.8(3) . . . . ?
C10A C11A C12A C13C 170.8(9) . . . . ?
C8A C7A C12A C11A 1.1(2) . . . . ?
C6A C7A C12A C11A -177.25(13) . . . . ?
C8A C7A C12A C13A 178.1(3) . . . . ?
C6A C7A C12A C13A -0.2(3) . . . . ?
C8A C7A C12A C13C -173.2(8) . . . . ?
C6A C7A C12A C13C 8.5(8) . . . . ?
C11A C12A C13A C20A -129.3(3) . . . . ?
C7A C12A C13A C20A 53.8(5) . . . . ?
C11A C12A C13A C14A -4.3(5) . . . . ?
C7A C12A C13A C14A 178.8(3) . . . . ?
C11A C12A C13A C3A 120.3(3) . . . . ?
C7A C12A C13A C3A -56.6(3) . . . . ?
C4A C3A C13A C20A 60.4(5) . . . . ?
C2A C3A C13A C20A -58.9(5) . . . . ?
C4A C3A C13A C14A -62.8(5) . . . . ?
C2A C3A C13A C14A 178.0(3) . . . . ?
C4A C3A C13A C12A 171.2(2) . . . . ?
C2A C3A C13A C12A 51.9(3) . . . . ?
C20A C13A C14A O4A -173.0(6) . . . . ?
C12A C13A C14A O4A 66.2(5) . . . . ?
C3A C13A C14A O4A -54.5(6) . . . . ?
C5A C6A C15A C16A -1.4(11) . . . . ?
C7A C6A C15A C16A -127.4(8) . . . . ?
C2A C6A C15A C16A 123.0(8) . . . . ?
C5A C6A C15A C20A 178.7(6) . . . . ?
C7A C6A C15A C20A 52.8(8) . . . . ?
C2A C6A C15A C20A -56.8(8) . . . . ?
C20A C15A C16A C17A -0.9(12) . . . . ?
C6A C15A C16A C17A 179.3(8) . . . . ?
C15A C16A C17A C18A 1.0(10) . . . . ?
C16A C17A C18A C19A -0.3(8) . . . . ?
C17A C18A C19A C20A -0.4(8) . . . . ?
C18A C19A C20A C15A 0.4(10) . . . . ?
C18A C19A C20A C13A 179.9(7) . . . . ?
C16A C15A C20A C19A 0.2(12) . . . . ?
C6A C15A C20A C19A -180.0(7) . . . . ?
C16A C15A C20A C13A -179.3(8) . . . . ?
C6A C15A C20A C13A 0.5(11) . . . . ?
C14A C13A C20A C19A 1.2(10) . . . . ?
C12A C13A C20A C19A 127.3(6) . . . . ?
C3A C13A C20A C19A -121.7(7) . . . . ?
C14A C13A C20A C15A -179.3(8) . . . . ?
C12A C13A C20A C15A -53.2(8) . . . . ?
C3A C13A C20A C15A 57.7(8) . . . . ?
C13A C14A O4A C23A 172.8(5) . . . . ?
C14A O4A C23A C24A 77.0(4) . . . . ?
C11A C12A C13C C14C -2.0(16) . . . . ?
C7A C12A C13C C14C 171.5(8) . . . . ?
C11A C12A C13C C20C -128.1(10) . . . . ?
C7A C12A C13C C20C 45.3(14) . . . . ?
C11A C12A C13C C3A 116.2(7) . . . . ?
C7A C12A C13C C3A -70.4(6) . . . . ?
C4A C3A C13C C14C -64.1(13) . . . . ?
C2A C3A C13C C14C -178.0(11) . . . . ?
C4A C3A C13C C20C 61.4(13) . . . . ?
C2A C3A C13C C20C -52.4(15) . . . . ?
C4A C3A C13C C12A 178.5(4) . . . . ?
C2A C3A C13C C12A 64.7(6) . . . . ?
C20C C13C C14C O4C -170.8(17) . . . . ?
C12A C13C C14C O4C 63.2(16) . . . . ?
C3A C13C C14C O4C -46.3(18) . . . . ?
C5A C6A C15C C16C 1(3) . . . . ?
C7A C6A C15C C16C -122(2) . . . . ?
C2A C6A C15C C16C 123(3) . . . . ?
C5A C6A C15C C20C 175.8(19) . . . . ?
C7A C6A C15C C20C 52(2) . . . . ?
C2A C6A C15C C20C -63(2) . . . . ?
C20C C15C C16C C17C 3(4) . . . . ?
C6A C15C C16C C17C 177(2) . . . . ?
C15C C16C C17C C18C -2(3) . . . . ?
C16C C17C C18C C19C 1(2) . . . . ?
C17C C18C C19C C20C -1(2) . . . . ?
C16C C15C C20C C19C -3(4) . . . . ?
C6A C15C C20C C19C -178.1(19) . . . . ?
C16C C15C C20C C13C 178(2) . . . . ?
C6A C15C C20C C13C 3(3) . . . . ?
C18C C19C C20C C15C 2(3) . . . . ?
C18C C19C C20C C13C -178.9(19) . . . . ?
C14C C13C C20C C15C -179(2) . . . . ?
C12A C13C C20C C15C -54(3) . . . . ?
C3A C13C C20C C15C 55(3) . . . . ?
C14C C13C C20C C19C 2(3) . . . . ?
C12A C13C C20C C19C 127.8(19) . . . . ?
C3A C13C C20C C19C -123.7(19) . . . . ?
C13C C14C O4C C23C -172.4(14) . . . . ?
C14C O4C C23C C24C -167.3(10) . . . . ?
C5A O3A C21A C22A -165.06(15) . . . . ?
C4A N1A C25A C30A -107.7(11) . . . . ?
C1A N1A C25A C30A 70.1(12) . . . . ?
C4A N1A C25A C26A 75.6(10) . . . . ?
C1A N1A C25A C26A -106.6(9) . . . . ?
C30A C25A C26A C27A 3.6(17) . . . . ?
N1A C25A C26A C27A -179.8(8) . . . . ?
C25A C26A C27A C28A -1.6(13) . . . . ?
C26A C27A C28A C29A 1.3(14) . . . . ?
C26A C27A C28A N2A -179.6(8) . . . . ?
C27A C28A C29A C30A -2.7(17) . . . . ?
N2A C28A C29A C30A 178.1(10) . . . . ?
C26A C25A C30A C29A -4.8(18) . . . . ?
N1A C25A C30A C29A 178.9(10) . . . . ?
C26A C25A C30A C31A -178.5(10) . . . . ?
N1A C25A C30A C31A 5.2(16) . . . . ?
C28A C29A C30A C25A 4.2(17) . . . . ?
C28A C29A C30A C31A 177.6(9) . . . . ?
C29A C28A N2A O6A 169.7(9) . . . . ?
C27A C28A N2A O6A -9.5(11) . . . . ?
C29A C28A N2A O5A -12.3(12) . . . . ?
C27A C28A N2A O5A 168.5(9) . . . . ?
C4A N1A C25C C26C -105(2) . . . . ?
C1A N1A C25C C26C 82(3) . . . . ?
C4A N1A C25C C30C 63(3) . . . . ?
C1A N1A C25C C30C -110(3) . . . . ?
C30C C25C C26C C27C 17(5) . . . . ?
N1A C25C C26C C27C -173(3) . . . . ?
C25C C26C C27C C28C -17(5) . . . . ?
C26C C27C C28C C29C 8(4) . . . . ?
C26C C27C C28C N2C -175(3) . . . . ?
C27C C28C C29C C30C 1(4) . . . . ?
N2C C28C C29C C30C -176(2) . . . . ?
C28C C29C C30C C25C -2(4) . . . . ?
C28C C29C C30C C31C 173(2) . . . . ?
C26C C25C C30C C29C -7(4) . . . . ?
N1A C25C C30C C29C -174(3) . . . . ?
C26C C25C C30C C31C 178(2) . . . . ?
N1A C25C C30C C31C 11(4) . . . . ?
C29C C28C N2C O6C 154(3) . . . . ?
C27C C28C N2C O6C -23(4) . . . . ?
C29C C28C N2C O5C -23(3) . . . . ?
C27C C28C N2C O5C 160(3) . . . . ?
C25B N1B C1B O1B 1.9(4) . . . . ?
C4B N1B C1B O1B -178.52(14) . . . . ?
C25D N1B C1B O1B -7.4(7) . . . . ?
C25B N1B C1B C2B -177.9(3) . . . . ?
C4B N1B C1B C2B 1.72(16) . . . . ?
C25D N1B C1B C2B 172.9(7) . . . . ?
O1B C1B C2B C3B -179.16(15) . . . . ?
N1B C1B C2B C3B 0.58(15) . . . . ?
O1B C1B C2B C6B 60.3(2) . . . . ?
N1B C1B C2B C6B -119.91(12) . . . . ?
C1B C2B C3B C4B -2.41(14) . . . . ?
C6B C2B C3B C4B 120.17(13) . . . . ?
C1B C2B C3B C13B -124.30(13) . . . . ?
C6B C2B C3B C13B -1.73(17) . . . . ?
C25B N1B C4B O2B -4.0(3) . . . . ?
C1B N1B C4B O2B 176.36(13) . . . . ?
C25D N1B C4B O2B 4.7(7) . . . . ?
C25B N1B C4B C3B 176.2(3) . . . . ?
C1B N1B C4B C3B -3.35(16) . . . . ?
C25D N1B C4B C3B -175.0(6) . . . . ?
C2B C3B C4B O2B -176.20(14) . . . . ?
C13B C3B C4B O2B -55.5(2) . . . . ?
C2B C3B C4B N1B 3.49(15) . . . . ?
C13B C3B C4B N1B 124.15(12) . . . . ?
C21B O3B C5B C6B 168.80(13) . . . . ?
O3B C5B C6B C7B 62.93(16) . . . . ?
O3B C5B C6B C15B -176.21(13) . . . . ?
O3B C5B C6B C2B -56.23(17) . . . . ?
C1B C2B C6B C5B -60.49(16) . . . . ?
C3B C2B C6B C5B -178.05(13) . . . . ?
C1B C2B C6B C7B 175.09(11) . . . . ?
C3B C2B C6B C7B 57.53(15) . . . . ?
C1B C2B C6B C15B 63.05(15) . . . . ?
C3B C2B C6B C15B -54.52(16) . . . . ?
C5B C6B C7B C8B -0.4(2) . . . . ?
C15B C6B C7B C8B -124.93(16) . . . . ?
C2B C6B C7B C8B 122.59(16) . . . . ?
C5B C6B C7B C12B 179.19(12) . . . . ?
C15B C6B C7B C12B 54.61(16) . . . . ?
C2B C6B C7B C12B -57.87(15) . . . . ?
C12B C7B C8B C9B 0.5(2) . . . . ?
C6B C7B C8B C9B -179.98(15) . . . . ?
C7B C8B C9B C10B 1.7(3) . . . . ?
C8B C9B C10B C11B -2.0(3) . . . . ?
C9B C10B C11B C12B 0.1(3) . . . . ?
C10B C11B C12B C7B 2.1(2) . . . . ?
C10B C11B C12B C13B -178.34(15) . . . . ?
C8B C7B C12B C11B -2.4(2) . . . . ?
C6B C7B C12B C11B 177.99(14) . . . . ?
C8B C7B C12B C13B 178.00(13) . . . . ?
C6B C7B C12B C13B -1.58(18) . . . . ?
C11B C12B C13B C14B 2.8(2) . . . . ?
C7B C12B C13B C14B -177.69(12) . . . . ?
C11B C12B C13B C20B 128.02(16) . . . . ?
C7B C12B C13B C20B -52.44(16) . . . . ?
C11B C12B C13B C3B -119.85(16) . . . . ?
C7B C12B C13B C3B 59.69(15) . . . . ?
C4B C3B C13B C14B 63.18(16) . . . . ?
C2B C3B C13B C14B -179.50(13) . . . . ?
C4B C3B C13B C12B -172.80(11) . . . . ?
C2B C3B C13B C12B -55.48(15) . . . . ?
C4B C3B C13B C20B -60.08(15) . . . . ?
C2B C3B C13B C20B 57.24(15) . . . . ?
C23B O4B C14B C13B -178.20(15) . . . . ?
C12B C13B C14B O4B -66.36(17) . . . . ?
C20B C13B C14B O4B 171.81(14) . . . . ?
C3B C13B C14B O4B 52.69(18) . . . . ?
C5B C6B C15B C16B 0.0(2) . . . . ?
C7B C6B C15B C16B 125.49(18) . . . . ?
C2B C6B C15B C16B -123.04(17) . . . . ?
C5B C6B C15B C20B -179.26(14) . . . . ?
C7B C6B C15B C20B -53.76(17) . . . . ?
C2B C6B C15B C20B 57.71(17) . . . . ?
C20B C15B C16B C17B -0.1(3) . . . . ?
C6B C15B C16B C17B -179.33(16) . . . . ?
C15B C16B C17B C18B -0.4(3) . . . . ?
C16B C17B C18B C19B 0.5(3) . . . . ?
C17B C18B C19B C20B -0.1(3) . . . . ?
C18B C19B C20B C15B -0.4(3) . . . . ?
C18B C19B C20B C13B 179.31(17) . . . . ?
C16B C15B C20B C19B 0.5(3) . . . . ?
C6B C15B C20B C19B 179.83(15) . . . . ?
C16B C15B C20B C13B -179.23(15) . . . . ?
C6B C15B C20B C13B 0.1(2) . . . . ?
C14B C13B C20B C19B -0.7(2) . . . . ?
C12B C13B C20B C19B -126.46(17) . . . . ?
C3B C13B C20B C19B 121.78(17) . . . . ?
C14B C13B C20B C15B 179.09(14) . . . . ?
C12B C13B C20B C15B 53.30(17) . . . . ?
C3B C13B C20B C15B -58.46(17) . . . . ?
C5B O3B C21B C22B 61.9(2) . . . . ?
C14B O4B C23B C24B 177.06(17) . . . . ?
C4B N1B C25B C26B -76.5(5) . . . . ?
C1B N1B C25B C26B 103.1(5) . . . . ?
C4B N1B C25B C30B 99.4(6) . . . . ?
C1B N1B C25B C30B -81.1(6) . . . . ?
N1B C25B C26B C27B 175.2(4) . . . . ?
C30B C25B C26B C27B -0.4(8) . . . . ?
C25B C26B C27B C28B 0.8(5) . . . . ?
C26B C27B C28B C29B 0.0(5) . . . . ?
C26B C27B C28B N2B -179.9(3) . . . . ?
C27B C28B C29B C30B -1.2(7) . . . . ?
N2B C28B C29B C30B 178.7(5) . . . . ?
C28B C29B C30B C25B 1.5(10) . . . . ?
C28B C29B C30B C31B -179.2(6) . . . . ?
C26B C25B C30B C29B -0.8(11) . . . . ?
N1B C25B C30B C29B -176.5(6) . . . . ?
C26B C25B C30B C31B 180.0(6) . . . . ?
N1B C25B C30B C31B 4.3(10) . . . . ?
C29B C28B N2B O5B -0.2(5) . . . . ?
C27B C28B N2B O5B 179.8(3) . . . . ?
C29B C28B N2B O6B 176.0(3) . . . . ?
C27B C28B N2B O6B -4.1(4) . . . . ?
C4B N1B C25D C26D 102(2) . . . . ?
C1B N1B C25D C26D -68(2) . . . . ?
C4B N1B C25D C30D -78.6(15) . . . . ?
C1B N1B C25D C30D 110.8(13) . . . . ?
C30D C25D C26D C27D 4(3) . . . . ?
N1B C25D C26D C27D -176.8(18) . . . . ?
C25D C26D C27D C28D -2(3) . . . . ?
C26D C27D C28D C29D 0(2) . . . . ?
C26D C27D C28D N2D 173.4(16) . . . . ?
C27D C28D C29D C30D -1.4(15) . . . . ?
N2D C28D C29D C30D -174.9(9) . . . . ?
C28D C29D C30D C25D 4.0(16) . . . . ?
C28D C29D C30D C31D -175.6(9) . . . . ?
C26D C25D C30D C29D -5(2) . . . . ?
N1B C25D C30D C29D 175.7(11) . . . . ?
C26D C25D C30D C31D 174.5(16) . . . . ?
N1B C25D C30D C31D -4.6(19) . . . . ?
C29D C28D N2D O5D 4.2(14) . . . . ?
C27D C28D N2D O5D -169.2(12) . . . . ?
C29D C28D N2D O6D -161.8(10) . . . . ?
C27D C28D N2D O6D 24.8(15) . . . . ?
