#------------------------------------------------------------------------------
#$Date: 2022-03-23 01:11:07 +0200 (Wed, 23 Mar 2022) $
#$Revision: 273901 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/66/1566687.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_1566687
loop_
_publ_author_name
'Domoto, Yuya'
'Yamamoto, Kidai'
'Horie, Shumpei'
'Yu, Zhengsu'
'Fujita, Makoto'
_publ_section_title
;
 Multiplication of weak chiral inductions for excellent control over the
 helical orientation of discrete topologically chiral (M3L2)n polyhedra
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00111J
_journal_year                    2022
_chemical_formula_sum            'C1220 H968 B11.95 Cu24 F47.82 N52 O104'
_chemical_formula_weight         20583.18
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-20 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 94.55(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            1
_cell_length_a                   18.838(4)
_cell_length_b                   32.458(6)
_cell_length_c                   64.439(13)
_cell_measurement_reflns_used    11410
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      0.573
_cell_volume                     39277(14)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS and BSS (Spring-8)'
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'EIGER 4M DECTRIS'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.000
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            69369
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        23.780
_diffrn_reflns_theta_max         23.780
_diffrn_reflns_theta_min         0.892
_diffrn_source                   'SPring-8 BL26B1'
_exptl_absorpt_coefficient_mu    0.920
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.870
_exptl_crystal_description       platelet
_exptl_crystal_F_000             10670
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3100
_refine_ls_number_reflns         20892
_refine_ls_number_restraints     5744
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1935
_refine_ls_R_factor_gt           0.1440
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3746
_refine_ls_wR_factor_ref         0.4105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9287
_reflns_number_total             20892
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00111j2.cif
_cod_data_source_block           SH517-5-crystal02_a_sqd
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1566687
_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+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
F1E F 0.5512(6) 0.7931(4) 0.22915(17) 0.224(6) Uani 0.986(14) 1 d D U P . .
B1E B 0.4958(8) 0.7712(5) 0.2195(2) 0.187(8) Uani 0.986(14) 1 d D U P . .
F2E F 0.4330(6) 0.7886(4) 0.22467(18) 0.233(6) Uani 0.986(14) 1 d D U P . .
F3E F 0.4988(6) 0.7308(4) 0.22589(16) 0.210(6) Uani 0.986(14) 1 d D U P . .
F4E F 0.4991(8) 0.7738(5) 0.19854(17) 0.288(8) Uani 0.986(14) 1 d D U P . .
B1F B 0.4789(8) 0.7680(5) 0.3318(2) 0.174(7) Uani 1 1 d D U . . .
F1F F 0.4254(5) 0.7912(4) 0.32325(17) 0.216(5) Uani 1 1 d D U . . .
O1 O 0.5322(13) 0.7571(8) 0.2766(3) 0.328(10) Uiso 1 1 d D U . . .
F2F F 0.4734(6) 0.7290(4) 0.32502(16) 0.203(4) Uani 1 1 d D U . . .
O2 O 0.4329(13) 0.7597(8) 0.2736(3) 0.338(11) Uiso 1 1 d D U . . .
F3F F 0.5416(5) 0.7835(4) 0.32736(17) 0.216(5) Uani 1 1 d D U . . .
F4F F 0.4755(7) 0.7685(5) 0.35224(16) 0.297(8) Uani 1 1 d D U . . .
Cu1 Cu 0.65860(12) 0.83202(9) 0.34839(3) 0.1606(11) Uani 1 1 d . U . . .
Cu2 Cu 0.48523(13) 0.64613(10) 0.34032(3) 0.1646(11) Uani 1 1 d . U . . .
Cu3 Cu 0.28776(13) 0.82431(10) 0.33531(3) 0.1665(12) Uani 1 1 d . . . . .
Cu4 Cu 0.32005(13) 0.84083(10) 0.20470(3) 0.1775(13) Uani 1 1 d . U . . .
Cu5 Cu 0.68886(13) 0.82602(10) 0.21692(3) 0.1724(12) Uani 1 1 d . U . . .
Cu6 Cu 0.48078(13) 0.65047(10) 0.20816(3) 0.1735(12) Uani 1 1 d . U . . .
C23A C 0.616(3) 0.8089(10) 0.5685(6) 0.47(2) Uani 1 1 d D U . . .
H23A H 0.608859 0.824020 0.581416 0.704 Uiso 1 1 calc R U . . .
H23B H 0.665882 0.801534 0.568166 0.704 Uiso 1 1 calc R U . . .
H23C H 0.600927 0.826322 0.556533 0.704 Uiso 1 1 calc R U . . .
O2A O 0.6204(19) 0.5461(7) 0.4343(4) 0.429(12) Uani 1 1 d D U . . .
O3A O 0.3932(10) 0.7019(8) 0.56366(19) 0.269(9) Uani 1 1 d . U . . .
O4A O 0.0504(10) 0.7843(9) 0.4210(2) 0.358(11) Uani 1 1 d D U . . .
O5A O 0.3650(9) 0.8168(7) 0.5587(2) 0.285(8) Uani 1 1 d . U . . .
O6A O 0.7258(11) 0.9512(9) 0.4355(3) 0.365(11) Uani 1 1 d D U . . .
N1A N 0.7174(6) 0.7837(3) 0.35826(17) 0.151(5) Uani 1 1 d G U . . .
C1A C 0.7842(7) 0.7788(4) 0.35081(15) 0.168(7) Uani 1 1 d G U . . .
H1A H 0.800366 0.797952 0.341066 0.202 Uiso 1 1 calc R U . . .
C2A C 0.8273(5) 0.7460(5) 0.35763(19) 0.186(8) Uani 1 1 d G U . . .
H2A H 0.872881 0.742642 0.352540 0.223 Uiso 1 1 calc R U . . .
C3A C 0.8036(7) 0.7180(4) 0.3719(2) 0.183(7) Uani 1 1 d G U . . .
H3A H 0.833040 0.695575 0.376552 0.220 Uiso 1 1 calc R U . . .
C4A C 0.7369(8) 0.7229(4) 0.37934(16) 0.168(7) Uani 1 1 d G U . . .
C5A C 0.6938(5) 0.7558(4) 0.37253(17) 0.156(6) Uani 1 1 d G U . . .
H5A H 0.648167 0.759129 0.377617 0.187 Uiso 1 1 calc R U . . .
C6A C 0.7099(11) 0.6988(8) 0.3937(3) 0.179(7) Uani 1 1 d . U . . .
C7A C 0.6858(13) 0.6779(9) 0.4078(3) 0.207(8) Uani 1 1 d . U . . .
C8A C 0.6591(8) 0.6545(7) 0.4241(2) 0.236(9) Uani 1 1 d G U . . .
C9A C 0.6476(10) 0.6126(7) 0.4210(2) 0.277(10) Uani 1 1 d G U . . .
H9A H 0.654041 0.600588 0.407800 0.333 Uiso 1 1 calc R U . . .
C10A C 0.6268(13) 0.5882(5) 0.4371(4) 0.335(11) Uani 1 1 d DG U . . .
C11A C 0.6175(11) 0.6057(7) 0.4564(3) 0.316(11) Uani 1 1 d G U . . .
H11A H 0.603223 0.588986 0.467470 0.379 Uiso 1 1 calc R U . . .
C12A C 0.6289(9) 0.6476(7) 0.4595(2) 0.259(9) Uani 1 1 d G U . . .
C13A C 0.6498(9) 0.6720(5) 0.4434(3) 0.230(8) Uani 1 1 d G U . . .
H13A H 0.657587 0.700667 0.445483 0.276 Uiso 1 1 calc R U . . .
C14A C 0.6080(13) 0.6828(11) 0.4948(4) 0.257(10) Uani 1 1 d . U . . .
C15A C 0.6123(14) 0.6677(11) 0.4789(4) 0.260(10) Uani 1 1 d . U . . .
C16A C 0.5958(11) 0.7026(6) 0.5138(2) 0.277(9) Uani 1 1 d G U . . .
C17A C 0.6524(8) 0.7059(7) 0.5289(3) 0.302(10) Uani 1 1 d G U . . .
H17A H 0.696023 0.692184 0.527122 0.362 Uiso 1 1 calc R U . . .
C18A C 0.6451(9) 0.7292(7) 0.5467(2) 0.307(10) Uani 1 1 d G U . . .
C19A C 0.5813(12) 0.7493(6) 0.5494(2) 0.299(10) Uani 1 1 d DG U . . .
C20A C 0.5247(9) 0.7460(6) 0.5343(3) 0.259(8) Uani 1 1 d G U . . .
C21A C 0.5320(8) 0.7227(6) 0.5165(2) 0.258(9) Uani 1 1 d G U . . .
H21A H 0.493355 0.720428 0.506131 0.310 Uiso 1 1 calc R U . . .
C22A C 0.7064(13) 0.7316(12) 0.5643(3) 0.351(18) Uani 1 1 d . U . . .
H22A H 0.747527 0.716011 0.560132 0.527 Uiso 1 1 calc R U . . .
H22B H 0.720015 0.760407 0.566734 0.527 Uiso 1 1 calc R U . . .
H22C H 0.690310 0.719754 0.577113 0.527 Uiso 1 1 calc R U . . .
C24A C 0.597(3) 0.5244(15) 0.4157(6) 0.46(2) Uani 0.5 1 d D U P . .
H24A H 0.549755 0.534970 0.409833 0.555 Uiso 0.5 1 calc R U P . .
C25A C 0.652(5) 0.528(2) 0.3996(8) 0.56(4) Uani 0.5 1 d D U P . .
H25A H 0.634506 0.512613 0.386992 0.839 Uiso 0.5 1 calc R U P . .
H25B H 0.658614 0.556721 0.396141 0.839 Uiso 0.5 1 calc R U P . .
H25C H 0.696897 0.515829 0.405278 0.839 Uiso 0.5 1 calc R U P . .
C26A C 0.591(5) 0.4788(13) 0.4224(10) 0.47(2) Uani 0.5 1 d D U P . .
H26A H 0.635497 0.463449 0.420576 0.569 Uiso 0.5 1 calc R U P . .
H26B H 0.550738 0.464767 0.414444 0.569 Uiso 0.5 1 calc R U P . .
C27A C 0.577(5) 0.483(2) 0.4458(10) 0.47(4) Uani 0.5 1 d D U P . .
H27A H 0.572553 0.455844 0.451887 0.700 Uiso 0.5 1 calc R U P . .
H27B H 0.617619 0.497689 0.453115 0.700 Uiso 0.5 1 calc R U P . .
H27C H 0.533616 0.498995 0.447037 0.700 Uiso 0.5 1 calc R U P . .
N2A N 0.3813(4) 0.6394(4) 0.34448(18) 0.152(5) Uani 1 1 d G U . . .
C28A C 0.3413(7) 0.6098(4) 0.33321(16) 0.185(8) Uani 1 1 d G U . . .
H28A H 0.362576 0.593504 0.323135 0.222 Uiso 1 1 calc R U . . .
C29A C 0.2701(7) 0.6040(4) 0.33667(19) 0.193(8) Uani 1 1 d G U . . .
H29A H 0.242695 0.583777 0.328967 0.231 Uiso 1 1 calc R U . . .
C30A C 0.2389(4) 0.6278(5) 0.3514(2) 0.192(8) Uani 1 1 d G U . . .
H30A H 0.190228 0.623861 0.353774 0.230 Uiso 1 1 calc R U . . .
C31A C 0.2789(7) 0.6574(4) 0.36268(16) 0.154(6) Uani 1 1 d G U . . .
C32A C 0.3502(7) 0.6632(4) 0.35921(17) 0.162(6) Uani 1 1 d G U . . .
H32A H 0.377522 0.683402 0.366917 0.194 Uiso 1 1 calc R U . . .
C33A C 0.2501(10) 0.6815(7) 0.3781(3) 0.155(6) Uani 1 1 d . U . . .
C34A C 0.2273(9) 0.7013(8) 0.3916(3) 0.169(7) Uani 1 1 d . U . . .
C35A C 0.1983(8) 0.7210(5) 0.40854(18) 0.196(7) Uani 1 1 d G U . . .
C36A C 0.1368(8) 0.7446(6) 0.40594(16) 0.248(10) Uani 1 1 d G U . . .
H36A H 0.113407 0.748213 0.392452 0.298 Uiso 1 1 calc R U . . .
C37A C 0.1095(8) 0.7631(6) 0.4231(2) 0.286(10) Uani 1 1 d G U . . .
C38A C 0.1438(9) 0.7579(6) 0.44280(19) 0.248(10) Uani 1 1 d G U . . .
H38A H 0.125160 0.770543 0.454512 0.297 Uiso 1 1 calc R U . . .
C39A C 0.2053(8) 0.7342(6) 0.44541(16) 0.226(8) Uani 1 1 d G U . . .
C40A C 0.2326(6) 0.7157(5) 0.4283(2) 0.199(8) Uani 1 1 d G U . . .
H40A H 0.274650 0.699548 0.430061 0.239 Uiso 1 1 calc R U . . .
C41A C 0.2362(10) 0.7319(7) 0.4668(3) 0.220(9) Uani 1 1 d D U . . .
C42A C 0.2653(10) 0.7275(8) 0.4835(3) 0.218(9) Uani 1 1 d D U . . .
C43A C 0.2965(8) 0.7193(6) 0.50340(16) 0.216(8) Uani 1 1 d G U . . .
C44A C 0.2693(7) 0.6895(5) 0.5161(2) 0.233(9) Uani 1 1 d G U . . .
H44A H 0.230269 0.672911 0.510889 0.279 Uiso 1 1 calc R U . . .
C45A C 0.2993(9) 0.6839(5) 0.5363(2) 0.242(9) Uani 1 1 d G U . . .
C46A C 0.3565(9) 0.7081(6) 0.54382(16) 0.249(8) Uani 1 1 d G U . . .
C47A C 0.3836(7) 0.7380(6) 0.5312(2) 0.236(8) Uani 1 1 d G U . . .
C48A C 0.3536(8) 0.7436(5) 0.5110(2) 0.214(8) Uani 1 1 d G U . . .
H48A H 0.372151 0.764009 0.502308 0.257 Uiso 1 1 calc R U . . .
C49A C 0.2688(12) 0.6505(9) 0.5509(3) 0.273(12) Uani 1 1 d . U . . .
H49A H 0.228958 0.636039 0.543423 0.410 Uiso 1 1 calc R U . . .
H49B H 0.306307 0.630649 0.555282 0.410 Uiso 1 1 calc R U . . .
H49C H 0.252155 0.664015 0.563261 0.410 Uiso 1 1 calc R U . . .
C50A C 0.4471(19) 0.6673(13) 0.5652(4) 0.334(18) Uani 1 1 d . U . . .
H50A H 0.469275 0.665665 0.579424 0.500 Uiso 1 1 calc R U . . .
H50B H 0.423170 0.641159 0.561507 0.500 Uiso 1 1 calc R U . . .
H50C H 0.483839 0.672536 0.555538 0.500 Uiso 1 1 calc R U . . .
C51A C 0.022(2) 0.7958(14) 0.4008(5) 0.400(19) Uani 0.5 1 d D U P . .
H51A H 0.047054 0.781928 0.389610 0.480 Uiso 0.5 1 calc R U P . .
C52A C -0.055(2) 0.781(2) 0.4013(8) 0.45(3) Uani 0.5 1 d D U P . .
H52A H -0.081223 0.787655 0.387928 0.676 Uiso 0.5 1 calc R U P . .
H52B H -0.055825 0.751617 0.403764 0.676 Uiso 0.5 1 calc R U P . .
H52C H -0.077245 0.795682 0.412496 0.676 Uiso 0.5 1 calc R U P . .
C53A C 0.030(3) 0.8425(14) 0.4003(8) 0.43(2) Uani 0.5 1 d D U P . .
H53A H 0.054244 0.852366 0.413492 0.516 Uiso 0.5 1 calc R U P . .
H53B H -0.017859 0.855521 0.398547 0.516 Uiso 0.5 1 calc R U P . .
C54A C 0.073(4) 0.8545(19) 0.3819(9) 0.45(3) Uani 0.5 1 d D U P . .
H54A H 0.078451 0.884504 0.381459 0.668 Uiso 0.5 1 calc R U P . .
H54B H 0.120510 0.841701 0.383748 0.668 Uiso 0.5 1 calc R U P . .
H54C H 0.048606 0.844847 0.368845 0.668 Uiso 0.5 1 calc R U P . .
N3A N 0.3287(6) 0.8792(4) 0.34437(19) 0.160(5) Uani 1 1 d G U . . .
C55A C 0.3052(5) 0.9147(5) 0.33389(15) 0.172(7) Uani 1 1 d G U . . .
H55A H 0.271259 0.912840 0.322212 0.207 Uiso 1 1 calc R U . . .
C56A C 0.3313(8) 0.9530(4) 0.3405(2) 0.188(8) Uani 1 1 d G U . . .
H56A H 0.315182 0.977246 0.333349 0.226 Uiso 1 1 calc R U . . .
C57A C 0.3809(8) 0.9558(4) 0.3576(2) 0.206(8) Uani 1 1 d G U . . .
H57A H 0.398751 0.981903 0.362121 0.248 Uiso 1 1 calc R U . . .
C58A C 0.4045(6) 0.9203(5) 0.36807(16) 0.183(8) Uani 1 1 d G U . . .
C59A C 0.3784(7) 0.8820(4) 0.36146(18) 0.167(7) Uani 1 1 d G U . . .
H59A H 0.394475 0.857747 0.368619 0.200 Uiso 1 1 calc R U . . .
C60A C 0.4503(12) 0.9230(8) 0.3852(3) 0.190(8) Uani 1 1 d D U . . .
C61A C 0.4898(13) 0.9201(8) 0.4002(3) 0.210(9) Uani 1 1 d D U . . .
C62A C 0.5392(10) 0.9188(6) 0.4195(2) 0.244(9) Uani 1 1 d G U . . .
C63A C 0.6085(11) 0.9338(6) 0.4201(2) 0.269(10) Uani 1 1 d G U . . .
H63A H 0.626378 0.944641 0.407878 0.323 Uiso 1 1 calc R U . . .
C64A C 0.6517(8) 0.9328(6) 0.4386(3) 0.289(10) Uani 1 1 d G U . . .
C65A C 0.6256(10) 0.9169(7) 0.4566(2) 0.290(11) Uani 1 1 d G U . . .
H65A H 0.655063 0.916277 0.469222 0.349 Uiso 1 1 calc R U . . .
C66A C 0.5563(11) 0.9020(6) 0.4560(2) 0.267(10) Uani 1 1 d G U . . .
C67A C 0.5131(8) 0.9029(6) 0.4375(3) 0.249(10) Uani 1 1 d G U . . .
H67A H 0.465770 0.892728 0.437043 0.299 Uiso 1 1 calc R U . . .
C68A C 0.5306(14) 0.8865(9) 0.4730(4) 0.283(11) Uani 1 1 d D U . . .
C69A C 0.5042(13) 0.8756(10) 0.4880(4) 0.276(10) Uani 1 1 d D U . . .
C70A C 0.4660(10) 0.8628(8) 0.5080(2) 0.279(10) Uani 1 1 d G U . . .
C71A C 0.4214(13) 0.8884(6) 0.5183(3) 0.301(10) Uani 1 1 d G U . . .
H71A H 0.412924 0.915850 0.513604 0.361 Uiso 1 1 calc R U . . .
C72A C 0.3892(9) 0.8740(8) 0.5356(3) 0.296(10) Uani 1 1 d DG U . . .
C73A C 0.4015(9) 0.8338(9) 0.5425(2) 0.271(9) Uani 1 1 d G U . . .
C74A C 0.4461(11) 0.8082(6) 0.5322(3) 0.252(7) Uani 1 1 d G U . . .
C75A C 0.4784(8) 0.8227(7) 0.5149(3) 0.249(9) Uani 1 1 d G U . . .
H75A H 0.508866 0.805127 0.507835 0.299 Uiso 1 1 calc R U . . .
C76A C 0.3372(18) 0.9005(11) 0.5470(5) 0.371(17) Uani 1 1 d D U . . .
H76A H 0.320395 0.884847 0.558694 0.557 Uiso 1 1 calc R U . . .
H76B H 0.361529 0.925519 0.552342 0.557 Uiso 1 1 calc R U . . .
H76C H 0.296453 0.908150 0.537395 0.557 Uiso 1 1 calc R U . . .
C77A C 0.3998(14) 0.8276(11) 0.5783(3) 0.339(18) Uani 1 1 d . U . . .
H77A H 0.374047 0.815656 0.589467 0.508 Uiso 1 1 calc R U . . .
H77B H 0.448697 0.817025 0.579238 0.508 Uiso 1 1 calc R U . . .
H77C H 0.400832 0.857695 0.579722 0.508 Uiso 1 1 calc R U . . .
C78A C 0.763(2) 0.9875(12) 0.4428(8) 0.421(19) Uani 0.5 1 d D U P . .
H78A H 0.755260 1.010881 0.432811 0.505 Uiso 0.5 1 calc R U P . .
C79A C 0.739(3) 0.999(2) 0.4646(9) 0.43(3) Uani 0.5 1 d D U P . .
H79A H 0.764450 1.023571 0.469709 0.647 Uiso 0.5 1 calc R U P . .
H79B H 0.687837 1.003724 0.463647 0.647 Uiso 0.5 1 calc R U P . .
H79C H 0.750764 0.975873 0.474254 0.647 Uiso 0.5 1 calc R U P . .
C80A C 0.842(2) 0.976(2) 0.4467(12) 0.43(2) Uani 0.5 1 d D U P . .
H80A H 0.871816 0.996465 0.440151 0.514 Uiso 0.5 1 calc R U P . .
H80B H 0.855920 0.975246 0.461834 0.514 Uiso 0.5 1 calc R U P . .
C81A C 0.851(3) 0.933(2) 0.4371(12) 0.43(3) Uani 0.5 1 d D U P . .
H81A H 0.901426 0.924830 0.439264 0.647 Uiso 0.5 1 calc R U P . .
H81B H 0.821509 0.913121 0.443704 0.647 Uiso 0.5 1 calc R U P . .
H81C H 0.837338 0.934251 0.422111 0.647 Uiso 0.5 1 calc R U P . .
C82A C 0.4517(13) 0.7627(11) 0.5399(3) 0.254(7) Uani 1 1 d . U . . .
H82A H 0.452071 0.763065 0.555412 0.304 Uiso 1 1 calc R U . . .
O1B O 0.5912(6) 0.7643(5) 0.44584(18) 0.181(5) Uani 1 1 d . U . . .
N2B N 0.7386(10) 0.8288(6) 0.2463(2) 0.167(6) Uani 1 1 d . U . . .
O2B O 0.5819(9) 1.0088(6) 0.3255(3) 0.274(8) Uani 1 1 d D U . . .
O3B O 0.4034(6) 0.7007(4) 0.43940(15) 0.170(5) Uani 1 1 d . U . . .
O4B O 0.7958(9) 0.5994(7) 0.3317(3) 0.250(7) Uani 1 1 d D U . . .
O5B O 0.3963(6) 0.8265(4) 0.44005(15) 0.170(5) Uani 1 1 d . U . . .
O6B O 0.0723(7) 0.6954(6) 0.3047(2) 0.240(7) Uani 1 1 d D U . . .
N1B N 0.2889(7) 0.8629(4) 0.23143(16) 0.184(6) Uani 1 1 d G U . . .
C1B C 0.2292(7) 0.8883(5) 0.22946(16) 0.230(9) Uani 1 1 d G U . . .
H1B H 0.197170 0.886703 0.217331 0.276 Uiso 1 1 calc R U . . .
C2B C 0.2164(6) 0.9159(5) 0.2452(2) 0.229(9) Uani 1 1 d G U . . .
H2B H 0.175629 0.933178 0.243874 0.275 Uiso 1 1 calc R U . . .
C3B C 0.2633(8) 0.9182(4) 0.26297(19) 0.207(8) Uani 1 1 d G U . . .
H3B H 0.254527 0.937030 0.273743 0.248 Uiso 1 1 calc R U . . .
C4B C 0.3229(7) 0.8928(5) 0.26494(16) 0.168(7) Uani 1 1 d G U . . .
C5B C 0.3357(6) 0.8652(4) 0.2492(2) 0.166(7) Uani 1 1 d G U . . .
H5B H 0.376511 0.847933 0.250528 0.200 Uiso 1 1 calc R U . . .
C6B C 0.3772(10) 0.8987(7) 0.2815(3) 0.165(7) Uani 1 1 d . U . . .
C7B C 0.4194(10) 0.9058(7) 0.2950(3) 0.149(6) Uani 1 1 d . U . . .
C8B C 0.4735(5) 0.9166(5) 0.31045(15) 0.145(6) Uani 1 1 d G U . . .
C9B C 0.4998(7) 0.9567(4) 0.31071(17) 0.165(7) Uani 1 1 d G U . . .
H9B H 0.481241 0.976074 0.300663 0.198 Uiso 1 1 calc R U . . .
C10B C 0.5533(7) 0.9683(4) 0.3257(2) 0.196(7) Uani 1 1 d G U . . .
C11B C 0.5805(6) 0.9399(5) 0.34036(16) 0.164(7) Uani 1 1 d G U . . .
H11B H 0.617047 0.947839 0.350582 0.197 Uiso 1 1 calc R U . . .
C12B C 0.5542(6) 0.8999(4) 0.34010(15) 0.148(6) Uani 1 1 d G U . . .
C13B C 0.5007(6) 0.8882(4) 0.32515(19) 0.146(6) Uani 1 1 d G U . . .
H13B H 0.482756 0.860883 0.324974 0.175 Uiso 1 1 calc R U . . .
C14B C 0.5808(9) 0.8717(7) 0.3566(3) 0.138(6) Uani 1 1 d . U . . .
C15B C 0.5940(9) 0.8524(7) 0.3711(3) 0.148(6) Uani 1 1 d . U . . .
C16B C 0.5962(7) 0.8320(4) 0.39107(14) 0.147(6) Uani 1 1 d G U . . .
C17B C 0.6555(5) 0.8307(4) 0.40533(19) 0.167(7) Uani 1 1 d G U . . .
H17B H 0.697924 0.844636 0.402396 0.201 Uiso 1 1 calc R U . . .
C18B C 0.6527(6) 0.8092(5) 0.42389(16) 0.161(6) Uani 1 1 d G U . . .
C19B C 0.5906(7) 0.7889(4) 0.42819(14) 0.159(6) Uani 1 1 d G U . . .
C20B C 0.5313(6) 0.7901(4) 0.41393(18) 0.137(5) Uani 1 1 d G U . . .
C21B C 0.5340(5) 0.8117(4) 0.39537(15) 0.135(6) Uani 1 1 d G U . . .
H21B H 0.493494 0.812493 0.385624 0.162 Uiso 1 1 calc R U . . .
C22B C 0.7217(9) 0.8065(8) 0.4383(3) 0.216(10) Uani 1 1 d . U . . .
H22D H 0.712855 0.790671 0.450781 0.324 Uiso 1 1 calc R U . . .
H22E H 0.758758 0.792864 0.430950 0.324 Uiso 1 1 calc R U . . .
H22F H 0.737550 0.834356 0.442364 0.324 Uiso 1 1 calc R U . . .
C23B C 0.5747(10) 0.7888(8) 0.4643(3) 0.203(9) Uani 1 1 d . U . . .
H23D H 0.575499 0.770817 0.476552 0.305 Uiso 1 1 calc R U . . .
H23E H 0.610354 0.810632 0.466806 0.305 Uiso 1 1 calc R U . . .
H23F H 0.527366 0.801216 0.461814 0.305 Uiso 1 1 calc R U . . .
O1A O 0.5728(9) 0.7719(8) 0.5678(2) 0.307(10) Uani 1 1 d D U . . .
C24B C 0.634(2) 1.0260(13) 0.3404(5) 0.316(17) Uani 0.5 1 d D U P . .
H24B H 0.627170 1.016955 0.354972 0.379 Uiso 0.5 1 calc R U P . .
C25B C 0.708(2) 1.0139(19) 0.3334(11) 0.41(3) Uani 0.5 1 d D U P . .
H25D H 0.745338 1.025105 0.343289 0.610 Uiso 0.5 1 calc R U P . .
H25E H 0.711972 0.983771 0.333094 0.610 Uiso 0.5 1 calc R U P . .
H25F H 0.713392 1.025014 0.319524 0.610 Uiso 0.5 1 calc R U P . .
C26B C 0.630(3) 1.0733(12) 0.3379(8) 0.34(2) Uani 0.5 1 d D U P . .
H26C H 0.677331 1.086133 0.339786 0.409 Uiso 0.5 1 calc R U P . .
H26D H 0.598434 1.085690 0.347885 0.409 Uiso 0.5 1 calc R U P . .
C27B C 0.597(3) 1.0781(18) 0.3152(9) 0.36(3) Uani 0.5 1 d D U P . .
H27D H 0.591641 1.107442 0.311800 0.539 Uiso 0.5 1 calc R U P . .
H27E H 0.628425 1.065180 0.305674 0.539 Uiso 0.5 1 calc R U P . .
H27F H 0.550190 1.064740 0.313705 0.539 Uiso 0.5 1 calc R U P . .
C28B C 0.8018(12) 0.8468(8) 0.2486(3) 0.189(8) Uani 1 1 d . U . . .
H28B H 0.817783 0.866393 0.239036 0.227 Uiso 1 1 calc R U . . .
C29B C 0.8443(11) 0.8334(8) 0.2673(3) 0.191(8) Uani 1 1 d . U . . .
H29B H 0.891432 0.843942 0.269262 0.230 Uiso 1 1 calc R U . . .
C30B C 0.8239(12) 0.8080(8) 0.2817(3) 0.189(8) Uani 1 1 d . U . . .
H30B H 0.853335 0.802600 0.294087 0.227 Uiso 1 1 calc R U . . .
C31B C 0.7606(12) 0.7905(8) 0.2781(3) 0.153(6) Uani 1 1 d . U . . .
C32B C 0.7167(10) 0.8033(7) 0.2605(3) 0.152(6) Uani 1 1 d . U . . .
H32B H 0.669367 0.792998 0.258651 0.183 Uiso 1 1 calc R U . . .
C33B C 0.7388(10) 0.7627(8) 0.2920(3) 0.141(6) Uani 1 1 d . U . . .
C34B C 0.7253(9) 0.7340(9) 0.3024(3) 0.134(6) Uani 1 1 d . U . . .
C35B C 0.7107(10) 0.7003(7) 0.3164(3) 0.131(5) Uani 1 1 d . U . . .
C36B C 0.7594(12) 0.6675(8) 0.3177(3) 0.179(7) Uani 1 1 d . U . . .
H36B H 0.800734 0.668588 0.310175 0.215 Uiso 1 1 calc R U . . .
C37B C 0.7466(14) 0.6323(10) 0.3303(3) 0.194(7) Uani 1 1 d . U . . .
C38B C 0.6918(11) 0.6321(8) 0.3425(3) 0.179(7) Uani 1 1 d . U . . .
H38B H 0.690812 0.610481 0.352377 0.214 Uiso 1 1 calc R U . . .
C39B C 0.6390(12) 0.6593(8) 0.3420(2) 0.149(6) Uani 1 1 d . U . . .
C40B C 0.6532(9) 0.6977(6) 0.3294(2) 0.141(5) Uani 1 1 d . U . . .
H40B H 0.622637 0.720785 0.330315 0.170 Uiso 1 1 calc R U . . .
C41B C 0.5763(10) 0.6606(6) 0.3545(3) 0.143(6) Uani 1 1 d . U . . .
C42B C 0.5375(10) 0.6629(6) 0.3672(3) 0.137(6) Uani 1 1 d . U . . .
C43B C 0.5078(5) 0.6709(5) 0.38622(14) 0.148(6) Uani 1 1 d G U . . .
C44B C 0.4744(7) 0.6399(4) 0.3967(2) 0.164(6) Uani 1 1 d G U . . .
H44B H 0.474114 0.612495 0.391574 0.196 Uiso 1 1 calc R U . . .
C45B C 0.4414(6) 0.6491(4) 0.41468(19) 0.172(6) Uani 1 1 d G U . . .
C46B C 0.4418(6) 0.6893(5) 0.42218(14) 0.154(6) Uani 1 1 d G U . . .
C47B C 0.4752(6) 0.7203(4) 0.41170(19) 0.142(5) Uani 1 1 d G U . . .
C48B C 0.5082(5) 0.7111(4) 0.39372(17) 0.140(6) Uani 1 1 d G U . . .
H48B H 0.531012 0.732288 0.386553 0.168 Uiso 1 1 calc R U . . .
C49B C 0.4021(13) 0.6147(8) 0.4248(3) 0.244(10) Uani 1 1 d . U . . .
H49D H 0.381468 0.625279 0.437207 0.366 Uiso 1 1 calc R U . . .
H49E H 0.364013 0.604340 0.414902 0.366 Uiso 1 1 calc R U . . .
H49F H 0.435383 0.592359 0.428713 0.366 Uiso 1 1 calc R U . . .
C50B C 0.4466(10) 0.6968(8) 0.4594(2) 0.207(10) Uani 1 1 d . U . . .
H50D H 0.418057 0.705021 0.470803 0.310 Uiso 1 1 calc R U . . .
H50E H 0.462077 0.668189 0.461431 0.310 Uiso 1 1 calc R U . . .
H50F H 0.488474 0.714760 0.459336 0.310 Uiso 1 1 calc R U . . .
C51B C 0.782(2) 0.5594(10) 0.3398(7) 0.282(15) Uani 0.5 1 d D U P . .
H51B H 0.767617 0.562127 0.354320 0.338 Uiso 0.5 1 calc R U P . .
C52B C 0.720(2) 0.5408(14) 0.3258(10) 0.37(3) Uani 0.5 1 d D U P . .
H52D H 0.708841 0.513254 0.330821 0.550 Uiso 0.5 1 calc R U P . .
H52E H 0.677858 0.558516 0.326169 0.550 Uiso 0.5 1 calc R U P . .
H52F H 0.733447 0.538909 0.311432 0.550 Uiso 0.5 1 calc R U P . .
C53B C 0.848(2) 0.5317(13) 0.3399(8) 0.304(19) Uani 0.5 1 d D U P . .
H53C H 0.834355 0.502797 0.336821 0.364 Uiso 0.5 1 calc R U P . .
H53D H 0.876045 0.532840 0.353539 0.364 Uiso 0.5 1 calc R U P . .
C54B C 0.892(3) 0.550(2) 0.3224(10) 0.35(3) Uani 0.5 1 d D U P . .
H54D H 0.935420 0.533345 0.321494 0.520 Uiso 0.5 1 calc R U P . .
H54E H 0.863263 0.548461 0.309022 0.520 Uiso 0.5 1 calc R U P . .
H54F H 0.904688 0.578313 0.325633 0.520 Uiso 0.5 1 calc R U P . .
N3B N 0.4536(5) 0.6234(5) 0.23396(16) 0.169(6) Uani 1 1 d G U . . .
C55B C 0.4464(6) 0.5807(5) 0.23346(17) 0.197(8) Uani 1 1 d G U . . .
H55B H 0.467738 0.565182 0.223118 0.236 Uiso 1 1 calc R U . . .
C56B C 0.4081(8) 0.5609(4) 0.2481(2) 0.209(8) Uani 1 1 d G U . . .
H56B H 0.403221 0.531772 0.247736 0.251 Uiso 1 1 calc R U . . .
C57B C 0.3770(7) 0.5837(5) 0.26321(18) 0.202(8) Uani 1 1 d G U . . .
H57B H 0.350765 0.570107 0.273206 0.242 Uiso 1 1 calc R U . . .
C58B C 0.3841(6) 0.6263(5) 0.26372(16) 0.152(6) Uani 1 1 d G U . . .
C59B C 0.4224(6) 0.6461(4) 0.2491(2) 0.157(6) Uani 1 1 d G U . . .
H59B H 0.427343 0.675263 0.249438 0.189 Uiso 1 1 calc R U . . .
C60B C 0.3442(10) 0.6499(7) 0.2772(3) 0.143(6) Uani 1 1 d . U . . .
C61B C 0.3088(11) 0.6699(7) 0.2882(3) 0.142(6) Uani 1 1 d . U . . .
C62B C 0.2615(7) 0.6910(4) 0.30020(16) 0.136(6) Uani 1 1 d G U . . .
C63B C 0.1885(7) 0.6850(4) 0.29672(16) 0.167(7) Uani 1 1 d G U . . .
H63B H 0.170196 0.666995 0.285950 0.200 Uiso 1 1 calc R U . . .
C64B C 0.1421(5) 0.7053(5) 0.3090(2) 0.188(7) Uani 1 1 d G U . . .
C65B C 0.1688(6) 0.7316(4) 0.32476(17) 0.172(7) Uani 1 1 d G U . . .
H65B H 0.137187 0.745456 0.333159 0.207 Uiso 1 1 calc R U . . .
C66B C 0.2419(7) 0.7376(3) 0.32824(14) 0.130(5) Uani 1 1 d G U . . .
C67B C 0.2882(5) 0.7173(4) 0.31596(17) 0.131(5) Uani 1 1 d G U . . .
H67B H 0.338124 0.721351 0.318332 0.157 Uiso 1 1 calc R U . . .
C68B C 0.2636(9) 0.7642(6) 0.3455(2) 0.135(5) Uani 1 1 d . U . . .
H68B H 0.213312 0.771912 0.347582 0.162 Uiso 1 1 calc R U . . .
C69B C 0.2868(8) 0.7860(6) 0.3597(3) 0.131(5) Uani 1 1 d . U . . .
C70B C 0.3114(6) 0.7951(4) 0.38054(13) 0.157(6) Uani 1 1 d G U . . .
C71B C 0.2789(6) 0.8256(4) 0.39164(18) 0.163(6) Uani 1 1 d G U . . .
H71B H 0.238115 0.839528 0.385537 0.196 Uiso 1 1 calc R U . . .
C72B C 0.3062(7) 0.8357(4) 0.41167(18) 0.159(6) Uani 1 1 d G U . . .
C73B C 0.3660(7) 0.8153(4) 0.42060(13) 0.162(6) Uani 1 1 d G U . . .
C74B C 0.3984(5) 0.7848(4) 0.40950(18) 0.146(5) Uani 1 1 d G U . . .
C75B C 0.3711(6) 0.7747(4) 0.38947(18) 0.152(6) Uani 1 1 d G U . . .
H75B H 0.393233 0.753904 0.381887 0.183 Uiso 1 1 calc R U . . .
C76B C 0.2679(11) 0.8688(8) 0.4245(3) 0.230(10) Uani 1 1 d . U . . .
H76D H 0.293824 0.872213 0.438179 0.346 Uiso 1 1 calc R U . . .
H76E H 0.266678 0.895153 0.417039 0.346 Uiso 1 1 calc R U . . .
H76F H 0.219070 0.859803 0.426291 0.346 Uiso 1 1 calc R U . . .
C77B C 0.3622(10) 0.8062(8) 0.4574(2) 0.205(10) Uani 1 1 d . U . . .
H77D H 0.385852 0.815279 0.470743 0.308 Uiso 1 1 calc R U . . .
H77E H 0.311742 0.813785 0.456787 0.308 Uiso 1 1 calc R U . . .
H77F H 0.366636 0.776255 0.456190 0.308 Uiso 1 1 calc R U . . .
C78B C 0.0198(14) 0.7138(11) 0.3169(5) 0.245(13) Uani 0.5 1 d D U P . .
H78B H 0.033133 0.741624 0.322596 0.294 Uiso 0.5 1 calc R U P . .
C79B C -0.0496(14) 0.7129(14) 0.3028(5) 0.247(18) Uani 0.5 1 d D U P . .
H79D H -0.087985 0.725093 0.310122 0.371 Uiso 0.5 1 calc R U P . .
H79E H -0.043430 0.728652 0.290061 0.371 Uiso 0.5 1 calc R U P . .
H79F H -0.061679 0.684293 0.299085 0.371 Uiso 0.5 1 calc R U P . .
C80B C 0.009(2) 0.6809(12) 0.3335(5) 0.280(16) Uani 0.5 1 d D U P . .
H80C H -0.022624 0.658852 0.327396 0.336 Uiso 0.5 1 calc R U P . .
H80D H 0.055270 0.668348 0.338205 0.336 Uiso 0.5 1 calc R U P . .
C81B C -0.024(3) 0.7001(19) 0.3517(6) 0.34(3) Uani 0.5 1 d D U P . .
H81D H -0.030776 0.678890 0.362223 0.512 Uiso 0.5 1 calc R U P . .
H81E H 0.007588 0.721637 0.357805 0.512 Uiso 0.5 1 calc R U P . .
H81F H -0.070152 0.712159 0.347017 0.512 Uiso 0.5 1 calc R U P . .
C82B C 0.4688(9) 0.7648(7) 0.4191(2) 0.146(5) Uani 1 1 d . U . . .
H82B H 0.467366 0.764499 0.434572 0.175 Uiso 1 1 calc R U . . .
C1C C 0.1975(13) 0.7917(9) 0.2024(3) 0.204(8) Uani 1 1 d . U . . .
H1C H 0.185614 0.811597 0.212395 0.244 Uiso 1 1 calc R U . . .
N1C N 0.2584(8) 0.7925(6) 0.1934(2) 0.169(6) Uani 1 1 d . U . . .
O1C O 0.3462(17) 0.5637(10) 0.1115(3) 0.424(13) Uani 1 1 d D U . . .
C2C C 0.1505(12) 0.7581(9) 0.1957(3) 0.204(8) Uani 1 1 d . U . . .
H2C H 0.107525 0.753798 0.202163 0.244 Uiso 1 1 calc R U . . .
O2C O 0.4047(9) 0.7947(8) -0.0156(2) 0.305(9) Uani 1 1 d . U . . .
C3C C 0.1688(12) 0.7316(9) 0.1795(3) 0.199(8) Uani 1 1 d . U . . .
H3C H 0.138416 0.709888 0.174462 0.239 Uiso 1 1 calc R U . . .
N3C N 0.5858(8) 0.6416(7) 0.2047(3) 0.174(7) Uani 1 1 d . U . . .
O3C O 0.6131(9) 0.8383(7) -0.0059(2) 0.268(8) Uani 1 1 d . U . . .
O4C O 0.2633(10) 0.9621(9) 0.1141(3) 0.355(11) Uani 1 1 d D U . . .
C4C C 0.2346(15) 0.7394(10) 0.1713(4) 0.194(7) Uani 1 1 d . U . . .
O5C O 0.5767(8) 0.7192(6) -0.01155(18) 0.214(7) Uani 1 1 d . U . . .
C5C C 0.2802(12) 0.7689(9) 0.1791(3) 0.180(7) Uani 1 1 d . U . . .
H5C H 0.326196 0.772073 0.174291 0.215 Uiso 1 1 calc R U . . .
O6C O 0.9245(10) 0.7973(9) 0.1351(3) 0.372(11) Uani 1 1 d D U . . .
C6C C 0.2582(12) 0.7102(10) 0.1551(4) 0.203(8) Uani 1 1 d . U . . .
C7C C 0.2747(14) 0.6920(10) 0.1412(4) 0.225(9) Uani 1 1 d . U . . .
C8C C 0.2985(9) 0.6661(6) 0.1253(2) 0.249(9) Uani 1 1 d G U . . .
C9C C 0.3067(11) 0.6235(6) 0.1264(2) 0.328(12) Uani 1 1 d DG U . . .
H9C H 0.296980 0.609252 0.138709 0.394 Uiso 1 1 calc R U . . .
C10C C 0.3290(11) 0.6019(6) 0.1095(3) 0.357(12) Uani 1 1 d G U . . .
C11C C 0.3431(10) 0.6228(7) 0.0914(2) 0.307(11) Uani 1 1 d DG U . . .
H11C H 0.358390 0.607982 0.079840 0.368 Uiso 1 1 calc R U . . .
C12C C 0.3350(9) 0.6653(7) 0.0903(2) 0.249(9) Uani 1 1 d G U . . .
C13C C 0.3127(9) 0.6869(6) 0.1072(3) 0.240(9) Uani 1 1 d G U . . .
H13C H 0.307119 0.715999 0.106444 0.288 Uiso 1 1 calc R U . . .
C14C C 0.3510(13) 0.6847(9) 0.0720(4) 0.227(9) Uani 1 1 d D U . . .
C15C C 0.3631(12) 0.6994(9) 0.0560(4) 0.230(9) Uani 1 1 d D U . . .
C16C C 0.3751(11) 0.7211(5) 0.0363(2) 0.245(9) Uani 1 1 d G U . . .
C17C C 0.3186(8) 0.7276(7) 0.0214(3) 0.283(10) Uani 1 1 d G U . . .
H17C H 0.273368 0.715815 0.023192 0.340 Uiso 1 1 calc R U . . .
C18C C 0.3284(9) 0.7514(7) 0.0039(3) 0.292(10) Uani 1 1 d G U . . .
C19C C 0.3946(12) 0.7687(6) 0.0013(2) 0.282(9) Uani 1 1 d G U . . .
C20C C 0.4511(8) 0.7622(6) 0.0162(3) 0.241(8) Uani 1 1 d G U . . .
C21C C 0.4413(8) 0.7384(6) 0.0337(2) 0.236(9) Uani 1 1 d G U . . .
H21C H 0.479838 0.733969 0.043856 0.283 Uiso 1 1 calc R U . . .
C22C C 0.2620(13) 0.7527(11) -0.0113(3) 0.344(17) Uani 1 1 d . U . . .
H22G H 0.223175 0.737895 -0.005303 0.516 Uiso 1 1 calc R U . . .
H22H H 0.247977 0.781406 -0.013903 0.516 Uiso 1 1 calc R U . . .
H22I H 0.272396 0.739603 -0.024417 0.516 Uiso 1 1 calc R U . . .
C23C C 0.413(2) 0.7641(14) -0.0341(5) 0.47(2) Uani 1 1 d . U . . .
H23G H 0.420529 0.779758 -0.046765 0.698 Uiso 1 1 calc R U . . .
H23H H 0.454256 0.746125 -0.030713 0.698 Uiso 1 1 calc R U . . .
H23I H 0.370029 0.747311 -0.036400 0.698 Uiso 1 1 calc R U . . .
C24C C 0.336(3) 0.5283(13) 0.1237(8) 0.45(2) Uani 0.5 1 d D U P . .
H24C H 0.343432 0.502282 0.115973 0.543 Uiso 0.5 1 calc R U P . .
C25C C 0.384(3) 0.531(2) 0.1439(8) 0.43(3) Uani 0.5 1 d D U P . .
H25G H 0.376723 0.506691 0.152425 0.644 Uiso 0.5 1 calc R U P . .
H25H H 0.433615 0.532371 0.140531 0.644 Uiso 0.5 1 calc R U P . .
H25I H 0.372045 0.555896 0.151530 0.644 Uiso 0.5 1 calc R U P . .
C26C C 0.256(3) 0.535(3) 0.1273(11) 0.47(2) Uani 0.5 1 d D U P . .
H26E H 0.251149 0.544640 0.141670 0.559 Uiso 0.5 1 calc R U P . .
H26F H 0.229615 0.508578 0.125229 0.559 Uiso 0.5 1 calc R U P . .
C27C C 0.228(4) 0.567(3) 0.1112(14) 0.49(4) Uani 0.5 1 d D U P . .
H27G H 0.177688 0.572637 0.112770 0.741 Uiso 0.5 1 calc R U P . .
H27H H 0.255254 0.592942 0.113466 0.741 Uiso 0.5 1 calc R U P . .
H27I H 0.233836 0.557074 0.097114 0.741 Uiso 0.5 1 calc R U P . .
N2C N 0.6495(6) 0.8817(4) 0.2093(2) 0.162(5) Uani 1 1 d G U . . .
C28C C 0.6719(5) 0.9151(5) 0.22163(15) 0.181(8) Uani 1 1 d G U . . .
H28C H 0.704556 0.911126 0.233477 0.217 Uiso 1 1 calc R U . . .
C29C C 0.6466(7) 0.9544(4) 0.2166(2) 0.190(8) Uani 1 1 d G U . . .
H29C H 0.661968 0.977234 0.225016 0.228 Uiso 1 1 calc R U . . .
C30C C 0.5989(7) 0.9602(4) 0.1993(2) 0.188(7) Uani 1 1 d G U . . .
H30C H 0.581595 0.987045 0.195846 0.226 Uiso 1 1 calc R U . . .
C31C C 0.5764(6) 0.9268(5) 0.18698(16) 0.177(7) Uani 1 1 d G U . . .
C32C C 0.6017(7) 0.8875(4) 0.19201(18) 0.169(7) Uani 1 1 d G U . . .
H32C H 0.586396 0.864642 0.183598 0.203 Uiso 1 1 calc R U . . .
C33C C 0.5268(12) 0.9287(8) 0.1697(3) 0.201(8) Uani 1 1 d D U . . .
C34C C 0.4876(13) 0.9290(9) 0.1543(3) 0.227(9) Uani 1 1 d D U . . .
C35C C 0.4428(10) 0.9326(6) 0.1343(2) 0.249(9) Uani 1 1 d G U . . .
C36C C 0.3733(11) 0.9470(7) 0.1343(2) 0.285(11) Uani 1 1 d G U . . .
H36C H 0.355882 0.956685 0.146813 0.342 Uiso 1 1 calc R U . . .
C37C C 0.3292(8) 0.9471(8) 0.1159(3) 0.302(10) Uani 1 1 d G U . . .
C38C C 0.3547(10) 0.9328(7) 0.0976(2) 0.293(11) Uani 1 1 d G U . . .
H38C H 0.324576 0.932882 0.085022 0.352 Uiso 1 1 calc R U . . .
C39C C 0.4242(11) 0.9185(6) 0.0976(2) 0.272(10) Uani 1 1 d G U . . .
C40C C 0.4683(8) 0.9184(6) 0.1159(3) 0.244(10) Uani 1 1 d G U . . .
H40C H 0.515822 0.908609 0.115921 0.293 Uiso 1 1 calc R U . . .
C41C C 0.4504(14) 0.9056(8) 0.0783(4) 0.283(11) Uani 1 1 d D U . . .
C42C C 0.4782(13) 0.8964(10) 0.0632(4) 0.276(10) Uani 1 1 d D U . . .
C43C C 0.5153(9) 0.8804(8) 0.0449(2) 0.261(9) Uani 1 1 d G U . . .
C44C C 0.5591(12) 0.9069(6) 0.0348(3) 0.284(10) Uani 1 1 d G U . . .
H44C H 0.566836 0.934234 0.039759 0.341 Uiso 1 1 calc R U . . .
C45C C 0.5916(9) 0.8935(8) 0.0174(3) 0.279(9) Uani 1 1 d G U . . .
C46C C 0.5803(9) 0.8535(8) 0.0101(2) 0.250(8) Uani 1 1 d G U . . .
C47C C 0.5365(11) 0.8270(6) 0.0202(3) 0.231(7) Uani 1 1 d G U . . .
C48C C 0.5040(8) 0.8405(7) 0.0376(3) 0.240(9) Uani 1 1 d G U . . .
H48C H 0.474006 0.822348 0.044540 0.288 Uiso 1 1 calc R U . . .
C49C C 0.6475(19) 0.9201(12) 0.0072(4) 0.365(17) Uani 1 1 d . U . . .
H49G H 0.650023 0.947374 0.013776 0.548 Uiso 1 1 calc R U . . .
H49H H 0.694166 0.906748 0.009096 0.548 Uiso 1 1 calc R U . . .
H49I H 0.633577 0.923145 -0.007697 0.548 Uiso 1 1 calc R U . . .
C50C C 0.5797(14) 0.8456(11) -0.0270(3) 0.315(16) Uani 1 1 d . U . . .
H50G H 0.608766 0.832955 -0.037224 0.473 Uiso 1 1 calc R U . . .
H50H H 0.532001 0.833310 -0.028220 0.473 Uiso 1 1 calc R U . . .
H50I H 0.576014 0.875274 -0.029539 0.473 Uiso 1 1 calc R U . . .
C51C C 0.241(2) 0.9729(16) 0.1341(5) 0.374(18) Uani 0.5 1 d D U P . .
H51C H 0.279362 0.965478 0.145179 0.449 Uiso 0.5 1 calc R U P . .
C52C C 0.234(3) 1.0196(14) 0.1323(9) 0.42(3) Uani 0.5 1 d D U P . .
H52G H 0.219045 1.030712 0.145437 0.634 Uiso 0.5 1 calc R U P . .
H52H H 0.280149 1.031659 0.129549 0.634 Uiso 0.5 1 calc R U P . .
H52I H 0.198582 1.026511 0.120948 0.634 Uiso 0.5 1 calc R U P . .
C53C C 0.170(3) 0.9550(19) 0.1391(7) 0.39(2) Uani 0.5 1 d D U P . .
H53E H 0.148205 0.972965 0.149121 0.464 Uiso 0.5 1 calc R U P . .
H53F H 0.177726 0.927391 0.145414 0.464 Uiso 0.5 1 calc R U P . .
C54C C 0.122(3) 0.952(3) 0.1190(9) 0.44(3) Uani 0.5 1 d D U P . .
H54G H 0.076016 0.940110 0.122125 0.655 Uiso 0.5 1 calc R U P . .
H54H H 0.114765 0.979116 0.112864 0.655 Uiso 0.5 1 calc R U P . .
H54I H 0.144203 0.933671 0.109167 0.655 Uiso 0.5 1 calc R U P . .
C55C C 0.6176(14) 0.6129(9) 0.2157(3) 0.191(8) Uani 1 1 d . U . . .
H55C H 0.591873 0.597181 0.225005 0.229 Uiso 1 1 calc R U . . .
C56C C 0.6916(13) 0.6044(9) 0.2138(3) 0.210(8) Uani 1 1 d . U . . .
H56C H 0.717319 0.583515 0.221506 0.252 Uiso 1 1 calc R U . . .
C57C C 0.7222(13) 0.6303(9) 0.1995(3) 0.205(8) Uani 1 1 d . U . . .
H57C H 0.771938 0.627147 0.198446 0.246 Uiso 1 1 calc R U . . .
C58C C 0.6890(13) 0.6595(9) 0.1870(3) 0.172(7) Uani 1 1 d . U . . .
C59C C 0.6202(11) 0.6624(8) 0.1908(3) 0.177(7) Uani 1 1 d . U . . .
H59C H 0.592671 0.681884 0.182664 0.212 Uiso 1 1 calc R U . . .
C60C C 0.7180(12) 0.6811(9) 0.1717(3) 0.185(8) Uani 1 1 d . U . . .
C61C C 0.7484(11) 0.7026(10) 0.1595(3) 0.196(8) Uani 1 1 d . U . . .
C62C C 0.7702(8) 0.7281(5) 0.14259(19) 0.195(7) Uani 1 1 d G U . . .
C63C C 0.8314(8) 0.7513(6) 0.14725(16) 0.263(10) Uani 1 1 d G U . . .
H63C H 0.852202 0.752562 0.161148 0.316 Uiso 1 1 calc R U . . .
C64C C 0.8620(8) 0.7728(6) 0.1316(3) 0.299(10) Uani 1 1 d DG U . . .
C65C C 0.8315(9) 0.7710(6) 0.1112(2) 0.279(11) Uani 1 1 d G U . . .
H65C H 0.852499 0.785625 0.100503 0.335 Uiso 1 1 calc R U . . .
C66C C 0.7704(8) 0.7477(6) 0.10656(15) 0.224(8) Uani 1 1 d G U . . .
C67C C 0.7397(6) 0.7263(5) 0.1222(2) 0.206(8) Uani 1 1 d G U . . .
H67C H 0.697904 0.710391 0.119061 0.248 Uiso 1 1 calc R U . . .
C68C C 0.7385(10) 0.7472(8) 0.0842(3) 0.215(9) Uani 1 1 d D U . . .
C69C C 0.7081(11) 0.7434(8) 0.0680(3) 0.223(9) Uani 1 1 d D U . . .
C70C C 0.6777(7) 0.7381(5) 0.04833(16) 0.192(7) Uani 1 1 d G U . . .
C71C C 0.7010(7) 0.7076(5) 0.0353(2) 0.203(8) Uani 1 1 d G U . . .
H71C H 0.739778 0.690362 0.039980 0.244 Uiso 1 1 calc R U . . .
C72C C 0.6677(8) 0.7025(4) 0.0155(2) 0.199(7) Uani 1 1 d G U . . .
C73C C 0.6110(8) 0.7277(6) 0.00861(16) 0.210(7) Uani 1 1 d G U . . .
C74C C 0.5877(7) 0.7582(5) 0.0216(2) 0.218(7) Uani 1 1 d G U . . .
C75C C 0.6210(8) 0.7633(4) 0.0415(2) 0.208(8) Uani 1 1 d G U . . .
H75C H 0.605036 0.784137 0.050386 0.250 Uiso 1 1 calc R U . . .
C76C C 0.6985(13) 0.6693(9) 0.0009(3) 0.265(12) Uani 1 1 d . U . . .
H76G H 0.670036 0.668993 -0.012547 0.398 Uiso 1 1 calc R U . . .
H76H H 0.747980 0.676178 -0.001373 0.398 Uiso 1 1 calc R U . . .
H76I H 0.696693 0.642113 0.007387 0.398 Uiso 1 1 calc R U . . .
C77C C 0.5347(18) 0.6777(12) -0.0125(4) 0.312(16) Uani 1 1 d . U . . .
H77G H 0.512474 0.673543 -0.026600 0.468 Uiso 1 1 calc R U . . .
H77H H 0.567431 0.654932 -0.008822 0.468 Uiso 1 1 calc R U . . .
H77I H 0.497710 0.678657 -0.002619 0.468 Uiso 1 1 calc R U . . .
C78C C 0.936(2) 0.8254(12) 0.1186(6) 0.408(19) Uani 0.5 1 d D U P . .
H78C H 0.949403 0.810219 0.106019 0.489 Uiso 0.5 1 calc R U P . .
C79C C 0.992(3) 0.8583(18) 0.1250(10) 0.51(3) Uani 0.5 1 d D U P . .
H79G H 0.997920 0.876663 0.113190 0.758 Uiso 0.5 1 calc R U P . .
H79H H 0.976378 0.874344 0.136690 0.758 Uiso 0.5 1 calc R U P . .
H79I H 1.037582 0.844940 0.129204 0.758 Uiso 0.5 1 calc R U P . .
C80C C 0.870(2) 0.8530(18) 0.1133(11) 0.43(2) Uani 0.5 1 d D U P . .
H80E H 0.835252 0.850446 0.123865 0.521 Uiso 0.5 1 calc R U P . .
H80F H 0.847042 0.846359 0.099401 0.521 Uiso 0.5 1 calc R U P . .
C81C C 0.905(4) 0.8968(15) 0.1136(13) 0.46(3) Uani 0.5 1 d D U P . .
H81G H 0.867420 0.917438 0.110412 0.689 Uiso 0.5 1 calc R U P . .
H81H H 0.928060 0.902206 0.127490 0.689 Uiso 0.5 1 calc R U P . .
H81I H 0.939745 0.898155 0.103245 0.689 Uiso 0.5 1 calc R U P . .
C82C C 0.5220(12) 0.7820(10) 0.0123(3) 0.225(7) Uani 1 1 d . U . . .
H82C H 0.524937 0.782496 -0.003080 0.270 Uiso 1 1 calc R U . . .
N1D N 0.6925(9) 0.8542(5) 0.3219(2) 0.149(5) Uani 1 1 d . U . . .
C1D C 0.7541(12) 0.8741(8) 0.3221(3) 0.179(8) Uani 1 1 d . U . . .
H1D H 0.786710 0.870373 0.333993 0.214 Uiso 1 1 calc R U . . .
O1D O 0.3799(6) 0.7823(5) 0.10549(18) 0.196(6) Uani 1 1 d . U . . .
N1 N 0.4849(13) 0.7920(11) 0.2756(4) 0.305(12) Uiso 1 1 d D U . . .
O2D O 0.4136(11) 1.0128(6) 0.2310(3) 0.296(9) Uani 1 1 d D U . . .
C2D C 0.7749(12) 0.8998(8) 0.3067(3) 0.199(8) Uani 1 1 d . U . . .
H2DA H 0.821131 0.911697 0.307458 0.239 Uiso 1 1 calc R U . . .
C3D C 0.7259(11) 0.9075(7) 0.2902(3) 0.174(7) Uani 1 1 d . U . . .
H3D H 0.737981 0.925532 0.279448 0.209 Uiso 1 1 calc R U . . .
O3D O 0.5806(6) 0.8386(5) 0.11287(15) 0.187(5) Uani 1 1 d . U . . .
N3D N 0.2362(10) 0.8288(6) 0.3063(2) 0.180(6) Uani 1 1 d . U . . .
C4D C 0.6606(12) 0.8897(8) 0.2891(3) 0.156(6) Uani 1 1 d . U . . .
B4 B 0.3416(13) 0.5001(10) 0.3078(4) 0.71(4) Uiso 1 1 d D U . . .
O4D O 0.8974(8) 0.6854(8) 0.2422(3) 0.325(10) Uani 1 1 d D U . . .
C5D C 0.6436(9) 0.8614(6) 0.3046(3) 0.134(6) Uani 1 1 d . U . . .
H5D H 0.599249 0.847292 0.303417 0.160 Uiso 1 1 calc R U . . .
O5D O 0.5657(6) 0.7104(5) 0.11121(15) 0.186(5) Uani 1 1 d . U . . .
C6D C 0.6069(11) 0.8958(7) 0.2734(3) 0.149(7) Uani 1 1 d . U . . .
O6D O 0.1730(8) 0.6061(6) 0.2179(3) 0.264(7) Uani 1 1 d D U . . .
C7D C 0.5624(11) 0.9052(7) 0.2600(3) 0.147(6) Uani 1 1 d . U . . .
C8D C 0.5086(5) 0.9223(5) 0.24434(16) 0.146(6) Uani 1 1 d G U . . .
C9D C 0.4848(7) 0.9629(5) 0.24436(18) 0.182(7) Uani 1 1 d G U . . .
H9D H 0.504372 0.981644 0.254574 0.219 Uiso 1 1 calc R U . . .
C10D C 0.4323(8) 0.9759(4) 0.2294(2) 0.205(8) Uani 1 1 d G U . . .
C11D C 0.4036(6) 0.9484(5) 0.21449(17) 0.175(7) Uani 1 1 d G U . . .
H11D H 0.367701 0.957335 0.204291 0.210 Uiso 1 1 calc R U . . .
C12D C 0.4274(7) 0.9079(5) 0.21447(16) 0.153(6) Uani 1 1 d G U . . .
C13D C 0.4800(7) 0.8949(4) 0.2294(2) 0.145(6) Uani 1 1 d G U . . .
H13D H 0.496263 0.867157 0.229387 0.174 Uiso 1 1 calc R U . . .
F12 F 0.392(2) 0.5030(17) 0.3266(5) 0.77(3) Uiso 1 1 d D U . . .
F11 F 0.2855(18) 0.4693(12) 0.3116(5) 0.64(2) Uiso 1 1 d D U . . .
F10 F 0.307(2) 0.5404(9) 0.3024(6) 0.61(2) Uiso 1 1 d D U . . .
F9 F 0.3811(19) 0.4859(13) 0.2900(5) 0.69(3) Uiso 1 1 d D U . . .
C14D C 0.4001(10) 0.8823(7) 0.1979(3) 0.156(6) Uani 1 1 d . U . . .
C15D C 0.3851(9) 0.8614(7) 0.1824(3) 0.152(6) Uani 1 1 d . U . . .
C16D C 0.3817(7) 0.8429(4) 0.16207(14) 0.156(6) Uani 1 1 d G U . . .
C17D C 0.3217(6) 0.8444(4) 0.1481(2) 0.185(7) Uani 1 1 d G U . . .
H17D H 0.280492 0.858879 0.151632 0.222 Uiso 1 1 calc R U . . .
C18D C 0.3218(6) 0.8247(5) 0.12895(17) 0.188(7) Uani 1 1 d G U . . .
C19D C 0.3821(7) 0.8035(4) 0.12377(14) 0.171(6) Uani 1 1 d G U . . .
C20D C 0.4421(6) 0.8020(4) 0.13774(19) 0.159(6) Uani 1 1 d G U . . .
C21D C 0.4420(5) 0.8217(4) 0.15689(16) 0.150(6) Uani 1 1 d G U . . .
H21D H 0.483029 0.820693 0.166445 0.180 Uiso 1 1 calc R U . . .
C22D C 0.2591(10) 0.8239(8) 0.1128(3) 0.240(12) Uani 1 1 d . U . . .
H22J H 0.219595 0.839598 0.117829 0.360 Uiso 1 1 calc R U . . .
H22K H 0.273067 0.836266 0.099804 0.360 Uiso 1 1 calc R U . . .
H22L H 0.244176 0.795337 0.110127 0.360 Uiso 1 1 calc R U . . .
C23D C 0.3953(10) 0.8117(9) 0.0879(2) 0.228(11) Uani 1 1 d . U . . .
H23J H 0.393740 0.796480 0.074709 0.342 Uiso 1 1 calc R U . . .
H23K H 0.359301 0.833590 0.086819 0.342 Uiso 1 1 calc R U . . .
H23L H 0.442584 0.823937 0.090771 0.342 Uiso 1 1 calc R U . . .
N2D N 0.5059(5) 0.6199(5) 0.31305(14) 0.154(6) Uani 1 1 d G U . . .
C28D C 0.5037(6) 0.5773(5) 0.31130(18) 0.188(8) Uani 1 1 d G U . . .
H28D H 0.478467 0.561426 0.320681 0.225 Uiso 1 1 calc R U . . .
C29D C 0.5386(8) 0.5578(4) 0.2958(2) 0.209(8) Uani 1 1 d G U . . .
H29D H 0.537194 0.528608 0.294611 0.251 Uiso 1 1 calc R U . . .
C30D C 0.5756(6) 0.5810(5) 0.28208(17) 0.193(8) Uani 1 1 d G U . . .
H30D H 0.599467 0.567627 0.271498 0.232 Uiso 1 1 calc R U . . .
C31D C 0.5777(6) 0.6236(5) 0.28384(16) 0.165(6) Uani 1 1 d G U . . .
C32D C 0.5428(6) 0.6431(4) 0.2993(2) 0.147(6) Uani 1 1 d G U . . .
H32D H 0.544285 0.672283 0.300525 0.176 Uiso 1 1 calc R U . . .
C2 C 0.492(2) 0.8344(11) 0.2779(7) 0.56(4) Uiso 1 1 d D U . . .
H2D H 0.542852 0.841786 0.278550 0.843 Uiso 1 1 calc R U . . .
H2E H 0.466875 0.848366 0.266039 0.843 Uiso 1 1 calc R U . . .
H2F H 0.472248 0.843079 0.290805 0.843 Uiso 1 1 calc R U . . .
C24D C 0.361(2) 1.0257(13) 0.2146(6) 0.333(17) Uani 0.5 1 d D U P . .
H24D H 0.320185 1.005805 0.212413 0.399 Uiso 0.5 1 calc R U P . .
C25D C 0.338(2) 1.0673(14) 0.2229(6) 0.31(2) Uani 0.5 1 d D U P . .
H25J H 0.301300 1.079502 0.213101 0.464 Uiso 0.5 1 calc R U P . .
H25K H 0.318155 1.063282 0.236424 0.464 Uiso 0.5 1 calc R U P . .
H25L H 0.379024 1.085662 0.224605 0.464 Uiso 0.5 1 calc R U P . .
C26D C 0.397(3) 1.0340(17) 0.1947(5) 0.36(2) Uani 0.5 1 d D U P . .
H26G H 0.420763 1.008715 0.190152 0.427 Uiso 0.5 1 calc R U P . .
H26H H 0.361350 1.042645 0.183381 0.427 Uiso 0.5 1 calc R U P . .
C27D C 0.452(3) 1.068(2) 0.1991(9) 0.39(3) Uani 0.5 1 d D U P . .
H27J H 0.475797 1.073903 0.186423 0.592 Uiso 0.5 1 calc R U P . .
H27K H 0.427880 1.093112 0.203427 0.592 Uiso 0.5 1 calc R U P . .
H27L H 0.487094 1.059297 0.210176 0.592 Uiso 0.5 1 calc R U P . .
C33D C 0.6212(11) 0.6480(8) 0.2707(3) 0.161(7) Uani 1 1 d . U . . .
C34D C 0.6629(11) 0.6662(8) 0.2609(3) 0.160(7) Uani 1 1 d . U . . .
C35D C 0.7104(7) 0.6873(4) 0.24860(19) 0.169(7) Uani 1 1 d G U . . .
C36D C 0.7824(8) 0.6776(4) 0.25124(19) 0.198(8) Uani 1 1 d G U . . .
H36D H 0.798660 0.657174 0.261066 0.238 Uiso 1 1 calc R U . . .
C37D C 0.8307(5) 0.6977(5) 0.2395(2) 0.230(8) Uani 1 1 d G U . . .
C38D C 0.8069(7) 0.7276(5) 0.22513(19) 0.190(8) Uani 1 1 d G U . . .
H38D H 0.839857 0.741293 0.217115 0.228 Uiso 1 1 calc R U . . .
C39D C 0.7349(8) 0.7373(4) 0.22249(16) 0.162(6) Uani 1 1 d G U . . .
C40D C 0.6867(5) 0.7172(5) 0.23423(19) 0.152(6) Uani 1 1 d G U . . .
H40D H 0.637457 0.723877 0.232422 0.183 Uiso 1 1 calc R U . . .
C41D C 0.7120(9) 0.7635(8) 0.2076(3) 0.155(6) Uani 1 1 d . U . . .
C42D C 0.6922(8) 0.7889(7) 0.1923(3) 0.145(6) Uani 1 1 d . U . . .
C43D C 0.6681(6) 0.8005(4) 0.17141(13) 0.155(6) Uani 1 1 d G U . . .
C44D C 0.7027(6) 0.8305(4) 0.1606(2) 0.180(7) Uani 1 1 d G U . . .
H44D H 0.745063 0.842859 0.166726 0.215 Uiso 1 1 calc R U . . .
C45D C 0.6753(8) 0.8426(4) 0.1409(2) 0.188(7) Uani 1 1 d G U . . .
C46D C 0.6133(7) 0.8245(5) 0.13193(14) 0.176(7) Uani 1 1 d G U . . .
C47D C 0.5787(5) 0.7945(4) 0.14272(18) 0.152(5) Uani 1 1 d G U . . .
C48D C 0.6061(6) 0.7824(4) 0.16246(18) 0.140(6) Uani 1 1 d G U . . .
H48D H 0.582433 0.761910 0.169838 0.168 Uiso 1 1 calc R U . . .
C49D C 0.7132(12) 0.8761(9) 0.1282(3) 0.257(12) Uani 1 1 d . U . . .
H49J H 0.686044 0.880400 0.114708 0.386 Uiso 1 1 calc R U . . .
H49K H 0.715616 0.902074 0.135968 0.386 Uiso 1 1 calc R U . . .
H49L H 0.761436 0.866935 0.125841 0.386 Uiso 1 1 calc R U . . .
C50D C 0.6191(10) 0.8186(8) 0.0946(2) 0.216(10) Uani 1 1 d . U . . .
H50J H 0.596671 0.828296 0.081250 0.323 Uiso 1 1 calc R U . . .
H50K H 0.669479 0.826556 0.095815 0.323 Uiso 1 1 calc R U . . .
H50L H 0.615227 0.788566 0.095357 0.323 Uiso 1 1 calc R U . . .
C51D C 0.9490(18) 0.7084(13) 0.2325(7) 0.369(18) Uani 0.5 1 d D U P . .
H51D H 0.937333 0.711261 0.217168 0.443 Uiso 0.5 1 calc R U P . .
C52D C 0.958(3) 0.7509(13) 0.2437(11) 0.45(3) Uani 0.5 1 d D U P . .
H52J H 0.993443 0.767310 0.237180 0.674 Uiso 0.5 1 calc R U P . .
H52K H 0.912056 0.765459 0.242599 0.674 Uiso 0.5 1 calc R U P . .
H52L H 0.973209 0.746503 0.258440 0.674 Uiso 0.5 1 calc R U P . .
C53D C 1.0176(16) 0.6831(16) 0.2378(10) 0.38(2) Uani 0.5 1 d D U P . .
H53G H 1.053660 0.689637 0.227969 0.461 Uiso 0.5 1 calc R U P . .
H53H H 1.037769 0.689470 0.252122 0.461 Uiso 0.5 1 calc R U P . .
C54D C 0.996(3) 0.6376(16) 0.2361(13) 0.45(3) Uani 0.5 1 d D U P . .
H54J H 1.038294 0.620278 0.239345 0.679 Uiso 0.5 1 calc R U P . .
H54K H 0.960472 0.631566 0.245914 0.679 Uiso 0.5 1 calc R U P . .
H54L H 0.976286 0.631733 0.221877 0.679 Uiso 0.5 1 calc R U P . .
C55D C 0.1721(14) 0.8481(9) 0.3035(4) 0.225(9) Uani 1 1 d . U . . .
H55D H 0.156185 0.866028 0.313866 0.270 Uiso 1 1 calc R U . . .
C56D C 0.1300(13) 0.8407(8) 0.2848(4) 0.216(9) Uani 1 1 d . U . . .
H56D H 0.086518 0.855256 0.282198 0.260 Uiso 1 1 calc R U . . .
C57D C 0.1484(12) 0.8155(8) 0.2717(3) 0.197(8) Uani 1 1 d . U . . .
H57D H 0.116126 0.809378 0.260014 0.237 Uiso 1 1 calc R U . . .
C58D C 0.2185(11) 0.7949(7) 0.2736(3) 0.152(6) Uani 1 1 d . U . . .
C59D C 0.2609(10) 0.8015(7) 0.2915(3) 0.161(7) Uani 1 1 d . U . . .
H59D H 0.305614 0.788052 0.293886 0.193 Uiso 1 1 calc R U . . .
C60D C 0.2377(11) 0.7645(8) 0.2583(3) 0.149(7) Uani 1 1 d . U . . .
C61D C 0.2443(11) 0.7376(8) 0.2474(3) 0.147(6) Uani 1 1 d . U . . .
C62D C 0.2585(7) 0.7059(4) 0.23288(16) 0.146(6) Uani 1 1 d G U . . .
C63D C 0.2096(6) 0.6738(5) 0.23195(18) 0.175(7) Uani 1 1 d G U . . .
H63D H 0.169876 0.674699 0.240160 0.210 Uiso 1 1 calc R U . . .
C64D C 0.2187(7) 0.6402(4) 0.2190(2) 0.198(7) Uani 1 1 d G U . . .
C65D C 0.2768(8) 0.6388(4) 0.20701(18) 0.168(7) Uani 1 1 d G U . . .
H65D H 0.283100 0.615911 0.198171 0.202 Uiso 1 1 calc R U . . .
C66D C 0.3257(6) 0.6710(5) 0.20793(16) 0.149(6) Uani 1 1 d G U . . .
C67D C 0.3165(6) 0.7045(4) 0.22087(18) 0.140(6) Uani 1 1 d G U . . .
H67D H 0.349960 0.726485 0.221499 0.167 Uiso 1 1 calc R U . . .
C68D C 0.3820(10) 0.6707(7) 0.1950(3) 0.157(6) Uani 1 1 d . U . . .
C69D C 0.4242(10) 0.6722(7) 0.1818(3) 0.162(7) Uani 1 1 d . U . . .
C70D C 0.4587(6) 0.6801(5) 0.16285(15) 0.167(7) Uani 1 1 d G U . . .
C71D C 0.4910(7) 0.6496(4) 0.1517(2) 0.183(7) Uani 1 1 d G U . . .
H71D H 0.489579 0.621732 0.156187 0.220 Uiso 1 1 calc R U . . .
C72D C 0.5254(6) 0.6599(5) 0.13415(19) 0.181(7) Uani 1 1 d G U . . .
C73D C 0.5275(6) 0.7007(5) 0.12766(14) 0.161(6) Uani 1 1 d G U . . .
C74D C 0.4952(7) 0.7312(4) 0.1388(2) 0.153(5) Uani 1 1 d G U . . .
C75D C 0.4608(6) 0.7209(5) 0.15635(18) 0.158(6) Uani 1 1 d G U . . .
H75D H 0.438787 0.741792 0.163940 0.190 Uiso 1 1 calc R U . . .
C76D C 0.5609(11) 0.6260(8) 0.1209(3) 0.228(9) Uani 1 1 d . U . . .
H76J H 0.582260 0.639168 0.109178 0.342 Uiso 1 1 calc R U . . .
H76K H 0.597846 0.611629 0.129632 0.342 Uiso 1 1 calc R U . . .
H76L H 0.524571 0.606258 0.115544 0.342 Uiso 1 1 calc R U . . .
C77D C 0.5257(11) 0.7044(9) 0.0905(3) 0.257(13) Uani 1 1 d . U . . .
H77J H 0.556154 0.711984 0.079489 0.386 Uiso 1 1 calc R U . . .
H77K H 0.511524 0.675499 0.088937 0.386 Uiso 1 1 calc R U . . .
H77L H 0.483160 0.721919 0.089597 0.386 Uiso 1 1 calc R U . . .
C78D C 0.175(2) 0.5704(9) 0.2053(5) 0.275(15) Uani 0.5 1 d D U P . .
H78D H 0.222889 0.564633 0.200170 0.330 Uiso 0.5 1 calc R U P . .
C79D C 0.146(2) 0.5347(10) 0.2179(7) 0.284(18) Uani 0.5 1 d D U P . .
H79J H 0.145924 0.509215 0.209771 0.425 Uiso 0.5 1 calc R U P . .
H79K H 0.175328 0.531255 0.230949 0.425 Uiso 0.5 1 calc R U P . .
H79L H 0.096634 0.541093 0.220981 0.425 Uiso 0.5 1 calc R U P . .
C80D C 0.116(3) 0.5776(15) 0.1877(6) 0.324(19) Uani 0.5 1 d D U P . .
H80G H 0.116896 0.555451 0.177178 0.389 Uiso 0.5 1 calc R U P . .
H80H H 0.068770 0.577243 0.193487 0.389 Uiso 0.5 1 calc R U P . .
C81D C 0.129(3) 0.6192(18) 0.1777(10) 0.40(3) Uani 0.5 1 d D U P . .
H81J H 0.091269 0.624295 0.166543 0.593 Uiso 0.5 1 calc R U P . .
H81K H 0.127205 0.640969 0.188270 0.593 Uiso 0.5 1 calc R U P . .
H81L H 0.175174 0.619248 0.172014 0.593 Uiso 0.5 1 calc R U P . .
C82D C 0.5059(10) 0.7783(7) 0.1323(2) 0.162(5) Uani 1 1 d . U . . .
H82D H 0.507986 0.779509 0.116875 0.195 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0074 0.0035 '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 0.0135 0.0071 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0225 0.0128 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0038 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0348 0.0215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -0.0744 2.2856 '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
F4E B1E F1E 108.9(12) . . ?
F4E B1E F3E 110.7(12) . . ?
F1E B1E F3E 110.4(12) . . ?
F4E B1E F2E 108.7(12) . . ?
F1E B1E F2E 108.5(12) . . ?
F3E B1E F2E 109.6(12) . . ?
F4F B1F F3F 108.8(12) . . ?
F4F B1F F2F 109.1(12) . . ?
F3F B1F F2F 109.5(12) . . ?
F4F B1F F1F 107.8(12) . . ?
F3F B1F F1F 110.5(12) . . ?
F2F B1F F1F 111.2(12) . . ?
N1A Cu1 N1D 110.3(6) . . ?
N1A Cu1 C14B 143.3(7) . . ?
N1D Cu1 C14B 106.0(8) . . ?
N1A Cu1 C15B 111.5(7) . . ?
N1D Cu1 C15B 136.7(8) . . ?
C14B Cu1 C15B 31.8(6) . . ?
C41B Cu2 C42B 33.6(5) . . ?
C41B Cu2 N2A 143.1(7) . . ?
C42B Cu2 N2A 109.5(7) . . ?
C41B Cu2 N2D 106.8(7) . . ?
C42B Cu2 N2D 138.9(7) . . ?
N2A Cu2 N2D 109.1(5) . . ?
C69B Cu3 N3A 110.4(7) . . ?
C69B Cu3 N3D 136.8(8) . . ?
N3A Cu3 N3D 110.2(7) . . ?
C69B Cu3 C68B 34.0(5) . . ?
N3A Cu3 C68B 144.4(6) . . ?
N3D Cu3 C68B 104.6(7) . . ?
N1B Cu4 N1C 112.6(6) . . ?
N1B Cu4 C15D 135.4(8) . . ?
N1C Cu4 C15D 110.6(8) . . ?
N1B Cu4 C14D 102.5(7) . . ?
N1C Cu4 C14D 144.5(8) . . ?
C15D Cu4 C14D 34.0(6) . . ?
C42D Cu5 N2C 112.7(7) . . ?
C42D Cu5 N2B 136.1(8) . . ?
N2C Cu5 N2B 108.6(7) . . ?
C42D Cu5 C41D 36.4(6) . . ?
N2C Cu5 C41D 148.8(7) . . ?
N2B Cu5 C41D 102.2(7) . . ?
N3B Cu6 N3C 110.4(7) . . ?
N3B Cu6 C69D 133.9(7) . . ?
N3C Cu6 C69D 113.8(8) . . ?
N3B Cu6 C68D 101.5(6) . . ?
N3C Cu6 C68D 147.7(8) . . ?
C69D Cu6 C68D 34.0(5) . . ?
C10A O2A C24A 128(3) . . ?
C46A O3A C50A 116(2) . . ?
C37A O4A C51A 119(2) . . ?
C73A O5A C77A 110(2) . . ?
C78A O6A C64A 134(3) . . ?
C1A N1A C5A 120.0 . . ?
C1A N1A Cu1 118.3(9) . . ?
C5A N1A Cu1 121.6(9) . . ?
N1A C1A C2A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C6A C4A C3A 125.0(15) . . ?
C6A C4A C5A 115.0(15) . . ?
C3A C4A C5A 120.0 . . ?
C4A C5A N1A 120.0 . . ?
C7A C6A C4A 177(3) . . ?
C6A C7A C8A 179(3) . . ?
C9A C8A C13A 120.0 . . ?
C9A C8A C7A 119(2) . . ?
C13A C8A C7A 121(2) . . ?
C8A C9A C10A 120.0 . . ?
O2A C10A C11A 120(2) . . ?
O2A C10A C9A 119(2) . . ?
C11A C10A C9A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A C15A 118(2) . . ?
C11A C12A C15A 121(2) . . ?
C12A C13A C8A 120.0 . . ?
C15A C14A C16A 174(3) . . ?
C14A C15A C12A 172(3) . . ?
C17A C16A C21A 120.0 . . ?
C17A C16A C14A 118.2(18) . . ?
C21A C16A C14A 121.3(18) . . ?
C18A C17A C16A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A C22A 119.2(19) . . ?
C17A C18A C22A 121(2) . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A O1A 120.1(17) . . ?
C20A C19A O1A 119.8(17) . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A C82A 122.1(18) . . ?
C19A C20A C82A 117.1(17) . . ?
C20A C21A C16A 120.0 . . ?
O2A C24A C25A 111(3) . . ?
O2A C24A C26A 105(2) . . ?
C25A C24A C26A 109(2) . . ?
C24A C26A C27A 102(2) . . ?
C28A N2A C32A 120.0 . . ?
C28A N2A Cu2 120.0(9) . . ?
C32A N2A Cu2 120.0(9) . . ?
N2A C28A C29A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A C33A 118.0(13) . . ?
C30A C31A C33A 122.0(13) . . ?
C31A C32A N2A 120.0 . . ?
C34A C33A C31A 178(2) . . ?
C33A C34A C35A 174(2) . . ?
C36A C35A C40A 120.0 . . ?
C36A C35A C34A 121.7(13) . . ?
C40A C35A C34A 118.3(14) . . ?
C37A C36A C35A 120.0 . . ?
O4A C37A C36A 120.7(14) . . ?
O4A C37A C38A 119.3(14) . . ?
C36A C37A C38A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A C41A 114.2(14) . . ?
C40A C39A C41A 125.8(14) . . ?
C39A C40A C35A 120.0 . . ?
C42A C41A C39A 174(2) . . ?
C41A C42A C43A 175(2) . . ?
C44A C43A C48A 120.0 . . ?
C44A C43A C42A 121.7(15) . . ?
C48A C43A C42A 118.2(15) . . ?
C43A C44A C45A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C46A C45A C49A 119.2(15) . . ?
C44A C45A C49A 120.8(15) . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A O3A 123.0(15) . . ?
C47A C46A O3A 116.8(15) . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A C82A 121.7(14) . . ?
C46A C47A C82A 118.2(14) . . ?
C47A C48A C43A 120.0 . . ?
O4A C51A C53A 105(3) . . ?
O4A C51A C52A 101(2) . . ?
C53A C51A C52A 113(3) . . ?
C51A C53A C54A 109(3) . . ?
C55A N3A C59A 120.0 . . ?
C55A N3A Cu3 119.6(9) . . ?
C59A N3A Cu3 120.4(9) . . ?
N3A C55A C56A 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C60A C58A C59A 119.9(16) . . ?
C60A C58A C57A 120.1(16) . . ?
C59A C58A C57A 120.0 . . ?
C58A C59A N3A 120.0 . . ?
C61A C60A C58A 172(3) . . ?
C60A C61A C62A 177(3) . . ?
C63A C62A C67A 120.0 . . ?
C63A C62A C61A 122.4(16) . . ?
C67A C62A C61A 117.6(17) . . ?
C64A C63A C62A 120.0 . . ?
C63A C64A C65A 120.0 . . ?
C63A C64A O6A 110.6(16) . . ?
C65A C64A O6A 129.4(16) . . ?
C66A C65A C64A 120.0 . . ?
C68A C66A C65A 120.7(19) . . ?
C68A C66A C67A 119.3(19) . . ?
C65A C66A C67A 120.0 . . ?
C66A C67A C62A 120.0 . . ?
C69A C68A C66A 174(3) . . ?
C68A C69A C70A 177(3) . . ?
C71A C70A C75A 120.0 . . ?
C71A C70A C69A 124(2) . . ?
C75A C70A C69A 116(2) . . ?
C72A C71A C70A 120.0 . . ?
C71A C72A C73A 120.0 . . ?
C71A C72A C76A 122(2) . . ?
C73A C72A C76A 118(2) . . ?
C74A C73A C72A 120.0 . . ?
C74A C73A O5A 118(2) . . ?
C72A C73A O5A 122(2) . . ?
C73A C74A C75A 120.0 . . ?
C73A C74A C82A 116(2) . . ?
C75A C74A C82A 124(2) . . ?
C74A C75A C70A 120.0 . . ?
O6A C78A C80A 107(2) . . ?
O6A C78A C79A 109(3) . . ?
C80A C78A C79A 105(3) . . ?
C81A C80A C78A 107(2) . . ?
C20A C82A C74A 107(2) . . ?
C20A C82A C47A 117(2) . . ?
C74A C82A C47A 109.6(17) . . ?
C19B O1B C23B 111.0(16) . . ?
C32B N2B C28B 122(2) . . ?
C32B N2B Cu5 117.6(16) . . ?
C28B N2B Cu5 117.5(16) . . ?
C10B O2B C24B 127(2) . . ?
C46B O3B C50B 112.4(12) . . ?
C37B O4B C51B 125(2) . . ?
C73B O5B C77B 113.2(13) . . ?
C64B O6B C78B 119.1(17) . . ?
C1B N1B C5B 120.0 . . ?
C1B N1B Cu4 115.1(9) . . ?
C5B N1B Cu4 121.2(9) . . ?
C2B C1B N1B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B C6B 118.5(13) . . ?
C3B C4B C6B 120.9(14) . . ?
C4B C5B N1B 120.0 . . ?
C7B C6B C4B 176(3) . . ?
C6B C7B C8B 175(2) . . ?
C9B C8B C13B 120.0 . . ?
C9B C8B C7B 118.6(13) . . ?
C13B C8B C7B 121.4(13) . . ?
C10B C9B C8B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B O2B 120.0(13) . . ?
C11B C10B O2B 119.9(13) . . ?
C12B C11B C10B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C11B C12B C14B 118.3(13) . . ?
C13B C12B C14B 121.5(12) . . ?
C12B C13B C8B 120.0 . . ?
C15B C14B C12B 170(2) . . ?
C15B C14B Cu1 75.5(16) . . ?
C12B C14B Cu1 114.6(10) . . ?
C14B C15B C16B 167(2) . . ?
C14B C15B Cu1 72.7(14) . . ?
C16B C15B Cu1 120.1(14) . . ?
C17B C16B C21B 120.0 . . ?
C17B C16B C15B 124.5(11) . . ?
C21B C16B C15B 115.5(11) . . ?
C18B C17B C16B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B C22B 117.4(12) . . ?
C19B C18B C22B 122.5(12) . . ?
C18B C19B C20B 120.0 . . ?
C18B C19B O1B 118.9(10) . . ?
C20B C19B O1B 120.8(10) . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B C82B 123.5(11) . . ?
C19B C20B C82B 116.3(11) . . ?
C20B C21B C16B 120.0 . . ?
C19A O1A C23A 111(2) . . ?
O2B C24B C26B 107(2) . . ?
O2B C24B C25B 107(3) . . ?
C26B C24B C25B 105(3) . . ?
C24B C26B C27B 102(2) . . ?
N2B C28B C29B 113(2) . . ?
C30B C29B C28B 127(2) . . ?
C29B C30B C31B 117(3) . . ?
C30B C31B C33B 119(2) . . ?
C30B C31B C32B 118(2) . . ?
C33B C31B C32B 122(2) . . ?
N2B C32B C31B 123(2) . . ?
C34B C33B C31B 170(2) . . ?
C33B C34B C35B 176(2) . . ?
C36B C35B C40B 116(2) . . ?
C36B C35B C34B 117(2) . . ?
C40B C35B C34B 127(2) . . ?
C35B C36B C37B 120(3) . . ?
C38B C37B O4B 119(3) . . ?
C38B C37B C36B 120(3) . . ?
O4B C37B C36B 120(2) . . ?
C39B C38B C37B 126(3) . . ?
C38B C39B C41B 129(2) . . ?
C38B C39B C40B 113(2) . . ?
C41B C39B C40B 117(2) . . ?
C35B C40B C39B 122(2) . . ?
C42B C41B C39B 167.0(19) . . ?
C42B C41B Cu2 76.1(14) . . ?
C39B C41B Cu2 116.8(12) . . ?
C41B C42B C43B 162.6(19) . . ?
C41B C42B Cu2 70.3(13) . . ?
C43B C42B Cu2 126.9(12) . . ?
C44B C43B C48B 120.0 . . ?
C44B C43B C42B 120.9(13) . . ?
C48B C43B C42B 119.0(13) . . ?
C45B C44B C43B 120.0 . . ?
C44B C45B C46B 120.0 . . ?
C44B C45B C49B 117.8(14) . . ?
C46B C45B C49B 122.1(14) . . ?
C45B C46B C47B 120.0 . . ?
C45B C46B O3B 121.8(12) . . ?
C47B C46B O3B 117.9(12) . . ?
C48B C47B C46B 120.0 . . ?
C48B C47B C82B 120.9(12) . . ?
C46B C47B C82B 118.9(12) . . ?
C47B C48B C43B 120.0 . . ?
O4B C51B C53B 111(2) . . ?
O4B C51B C52B 107(3) . . ?
C53B C51B C52B 111(3) . . ?
C51B C53B C54B 105(2) . . ?
C55B N3B C59B 120.0 . . ?
C55B N3B Cu6 116.9(9) . . ?
C59B N3B Cu6 120.2(9) . . ?
C56B C55B N3B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C56B C57B C58B 120.0 . . ?
C59B C58B C57B 120.0 . . ?
C59B C58B C60B 119.6(14) . . ?
C57B C58B C60B 119.8(14) . . ?
C58B C59B N3B 120.0 . . ?
C61B C60B C58B 178(2) . . ?
C60B C61B C62B 174(2) . . ?
C63B C62B C67B 120.0 . . ?
C63B C62B C61B 120.4(12) . . ?
C67B C62B C61B 119.5(12) . . ?
C64B C63B C62B 120.0 . . ?
O6B C64B C63B 114.4(12) . . ?
O6B C64B C65B 125.5(11) . . ?
C63B C64B C65B 120.0 . . ?
C66B C65B C64B 120.0 . . ?
C65B C66B C67B 120.0 . . ?
C65B C66B C68B 115.2(11) . . ?
C67B C66B C68B 124.8(11) . . ?
C66B C67B C62B 120.0 . . ?
C69B C68B C66B 175.4(18) . . ?
C69B C68B Cu3 67.8(14) . . ?
C66B C68B Cu3 111.6(10) . . ?
C68B C69B C70B 156(2) . . ?
C68B C69B Cu3 78.1(13) . . ?
C70B C69B Cu3 126.3(14) . . ?
C71B C70B C75B 120.0 . . ?
C71B C70B C69B 120.8(11) . . ?
C75B C70B C69B 119.1(11) . . ?
C72B C71B C70B 120.0 . . ?
C71B C72B C73B 120.0 . . ?
C71B C72B C76B 119.9(12) . . ?
C73B C72B C76B 120.0(12) . . ?
O5B C73B C74B 119.1(11) . . ?
O5B C73B C72B 120.8(11) . . ?
C74B C73B C72B 120.0 . . ?
C73B C74B C75B 120.0 . . ?
C73B C74B C82B 119.2(11) . . ?
C75B C74B C82B 120.7(11) . . ?
C74B C75B C70B 120.0 . . ?
O6B C78B C79B 105(2) . . ?
O6B C78B C80B 103(2) . . ?
C79B C78B C80B 104(2) . . ?
C81B C80B C78B 110(3) . . ?
C20B C82B C47B 111.5(14) . . ?
C20B C82B C74B 110.0(14) . . ?
C47B C82B C74B 110.9(13) . . ?
N1C C1C C2C 114(2) . . ?
C5C N1C C1C 130(2) . . ?
C5C N1C Cu4 120.3(17) . . ?
C1C N1C Cu4 110.1(18) . . ?
C10C O1C C24C 142(3) . . ?
C3C C2C C1C 120(2) . . ?
C19C O2C C23C 104(3) . . ?
C4C C3C C2C 116(3) . . ?
C55C N3C C59C 121(2) . . ?
C55C N3C Cu6 117(2) . . ?
C59C N3C Cu6 122.2(18) . . ?
C46C O3C C50C 117.5(18) . . ?
C37C O4C C51C 110(2) . . ?
C5C C4C C3C 122(3) . . ?
C5C C4C C6C 119(3) . . ?
C3C C4C C6C 118(3) . . ?
C73C O5C C77C 113.2(17) . . ?
N1C C5C C4C 117(3) . . ?
C64C O6C C78C 114.2(18) . . ?
C7C C6C C4C 172(3) . . ?
C6C C7C C8C 174(4) . . ?
C9C C8C C13C 120.0 . . ?
C9C C8C C7C 126.0(18) . . ?
C13C C8C C7C 114.0(18) . . ?
C10C C9C C8C 120.0 . . ?
O1C C10C C9C 119.8(9) . . ?
O1C C10C C11C 119.5(9) . . ?
C9C C10C C11C 120.0 . . ?
C12C C11C C10C 120.0 . . ?
C14C C12C C11C 117.6(17) . . ?
C14C C12C C13C 122.4(17) . . ?
C11C C12C C13C 120.0 . . ?
C12C C13C C8C 120.0 . . ?
C15C C14C C12C 177(3) . . ?
C14C C15C C16C 175(3) . . ?
C17C C16C C21C 120.0 . . ?
C17C C16C C15C 120.2(18) . . ?
C21C C16C C15C 119.5(18) . . ?
C16C C17C C18C 120.0 . . ?
C19C C18C C17C 120.0 . . ?
C19C C18C C22C 127(2) . . ?
C17C C18C C22C 112(2) . . ?
C18C C19C C20C 120.0 . . ?
C18C C19C O2C 120.9(18) . . ?
C20C C19C O2C 119.0(19) . . ?
C19C C20C C21C 120.0 . . ?
C19C C20C C82C 117.2(18) . . ?
C21C C20C C82C 122.8(18) . . ?
C20C C21C C16C 120.0 . . ?
O1C C24C C25C 109(3) . . ?
O1C C24C C26C 99(2) . . ?
C25C C24C C26C 113(3) . . ?
C24C C26C C27C 106(3) . . ?
C28C N2C C32C 120.0 . . ?
C28C N2C Cu5 118.4(9) . . ?
C32C N2C Cu5 121.6(9) . . ?
C29C C28C N2C 120.0 . . ?
C30C C29C C28C 120.0 . . ?
C29C C30C C31C 120.0 . . ?
C32C C31C C30C 120.0 . . ?
C32C C31C C33C 115.0(16) . . ?
C30C C31C C33C 124.9(16) . . ?
C31C C32C N2C 120.0 . . ?
C34C C33C C31C 176(3) . . ?
C33C C34C C35C 174(3) . . ?
C36C C35C C40C 120.0 . . ?
C36C C35C C34C 119.6(16) . . ?
C40C C35C C34C 120.1(16) . . ?
C35C C36C C37C 120.0 . . ?
O4C C37C C38C 115.4(17) . . ?
O4C C37C C36C 124.5(17) . . ?
C38C C37C C36C 120.0 . . ?
C37C C38C C39C 120.0 . . ?
C40C C39C C38C 120.0 . . ?
C40C C39C C41C 120.9(17) . . ?
C38C C39C C41C 119.1(17) . . ?
C39C C40C C35C 120.0 . . ?
C42C C41C C39C 173(3) . . ?
C41C C42C C43C 174(3) . . ?
C44C C43C C48C 120.0 . . ?
C44C C43C C42C 119(2) . . ?
C48C C43C C42C 121(2) . . ?
C43C C44C C45C 120.0 . . ?
C46C C45C C44C 120.0 . . ?
C46C C45C C49C 118(2) . . ?
C44C C45C C49C 122(2) . . ?
O3C C46C C45C 122(2) . . ?
O3C C46C C47C 117(2) . . ?
C45C C46C C47C 120.0 . . ?
C46C C47C C48C 120.0 . . ?
C46C C47C C82C 121(2) . . ?
C48C C47C C82C 119(2) . . ?
C47C C48C C43C 120.0 . . ?
O4C C51C C53C 115(3) . . ?
O4C C51C C52C 102(3) . . ?
C53C C51C C52C 109(3) . . ?
C51C C53C C54C 109(3) . . ?
N3C C55C C56C 120(3) . . ?
C57C C56C C55C 113(3) . . ?
C58C C57C C56C 128(3) . . ?
C59C C58C C60C 123(3) . . ?
C59C C58C C57C 110(3) . . ?
C60C C58C C57C 127(3) . . ?
N3C C59C C58C 128(2) . . ?
C61C C60C C58C 174(3) . . ?
C60C C61C C62C 168(2) . . ?
C63C C62C C67C 120.0 . . ?
C63C C62C C61C 115.2(13) . . ?
C67C C62C C61C 124.2(14) . . ?
C62C C63C C64C 120.0 . . ?
C65C C64C C63C 120.0 . . ?
C65C C64C O6C 116.8(13) . . ?
C63C C64C O6C 123.2(13) . . ?
C64C C65C C66C 120.0 . . ?
C67C C66C C65C 120.0 . . ?
C67C C66C C68C 122.0(14) . . ?
C65C C66C C68C 118.0(14) . . ?
C66C C67C C62C 120.0 . . ?
C69C C68C C66C 171(2) . . ?
C68C C69C C70C 175(2) . . ?
C69C C70C C71C 121.5(15) . . ?
C69C C70C C75C 118.5(15) . . ?
C71C C70C C75C 120.0 . . ?
C72C C71C C70C 120.0 . . ?
C71C C72C C73C 120.0 . . ?
C71C C72C C76C 118.2(14) . . ?
C73C C72C C76C 121.7(14) . . ?
C74C C73C C72C 120.0 . . ?
C74C C73C O5C 123.0(13) . . ?
C72C C73C O5C 116.9(14) . . ?
C73C C74C C75C 120.0 . . ?
C73C C74C C82C 114.0(14) . . ?
C75C C74C C82C 125.9(14) . . ?
C74C C75C C70C 120.0 . . ?
O6C C78C C79C 113(3) . . ?
O6C C78C C80C 112(3) . . ?
C79C C78C C80C 100(2) . . ?
C78C C80C C81C 102(2) . . ?
C20C C82C C74C 114(2) . . ?
C20C C82C C47C 118.4(19) . . ?
C74C C82C C47C 103.3(17) . . ?
C1D N1D C5D 116.4(18) . . ?
C1D N1D Cu1 120.2(14) . . ?
C5D N1D Cu1 120.1(13) . . ?
N1D C1D C2D 126(2) . . ?
C19D O1D C23D 109.4(16) . . ?
C2 N1 O2 143(3) . . ?
C2 N1 O1 136(3) . . ?
O2 N1 O1 81(2) . . ?
C10D O2D C24D 113(2) . . ?
C3D C2D C1D 117(2) . . ?
C4D C3D C2D 121(2) . . ?
C46D O3D C50D 108.9(13) . . ?
C55D N3D C59D 122.6(19) . . ?
C55D N3D Cu3 120.4(16) . . ?
C59D N3D Cu3 114.6(15) . . ?
C3D C4D C6D 126(2) . . ?
C3D C4D C5D 120(2) . . ?
C6D C4D C5D 115(2) . . ?
F9 B4 F12 108.5(14) . . ?
F9 B4 F11 108.9(15) . . ?
F12 B4 F11 109.3(14) . . ?
F9 B4 F10 109.1(14) . . ?
F12 B4 F10 112(4) . . ?
F11 B4 F10 109.0(14) . . ?
C37D O4D C51D 118(2) . . ?
N1D C5D C4D 119.8(19) . . ?
C73D O5D C77D 113.8(13) . . ?
C7D C6D C4D 173(2) . . ?
C64D O6D C78D 129(2) . . ?
C6D C7D C8D 173(2) . . ?
C9D C8D C13D 120.0 . . ?
C9D C8D C7D 123.9(14) . . ?
C13D C8D C7D 116.0(14) . . ?
C10D C9D C8D 120.0 . . ?
O2D C10D C11D 124.9(15) . . ?
O2D C10D C9D 115.1(15) . . ?
C11D C10D C9D 120.0 . . ?
C10D C11D C12D 120.0 . . ?
C11D C12D C13D 120.0 . . ?
C11D C12D C14D 117.2(14) . . ?
C13D C12D C14D 122.6(14) . . ?
C12D C13D C8D 120.0 . . ?
C15D C14D C12D 171.3(19) . . ?
C15D C14D Cu4 72.0(15) . . ?
C12D C14D Cu4 116.2(11) . . ?
C14D C15D C16D 165(2) . . ?
C14D C15D Cu4 74.1(13) . . ?
C16D C15D Cu4 120.7(14) . . ?
C17D C16D C21D 120.0 . . ?
C17D C16D C15D 123.4(11) . . ?
C21D C16D C15D 116.6(11) . . ?
C18D C17D C16D 120.0 . . ?
C19D C18D C17D 120.0 . . ?
C19D C18D C22D 115.7(12) . . ?
C17D C18D C22D 124.3(12) . . ?
O1D C19D C20D 120.6(11) . . ?
O1D C19D C18D 119.3(11) . . ?
C20D C19D C18D 120.0 . . ?
C19D C20D C21D 120.0 . . ?
C19D C20D C82D 119.7(11) . . ?
C21D C20D C82D 120.3(11) . . ?
C20D C21D C16D 120.0 . . ?
C28D N2D C32D 120.0 . . ?
C28D N2D Cu2 119.0(9) . . ?
C32D N2D Cu2 117.9(9) . . ?
C29D C28D N2D 120.0 . . ?
C30D C29D C28D 120.0 . . ?
C29D C30D C31D 120.0 . . ?
C32D C31D C30D 120.0 . . ?
C32D C31D C33D 119.3(14) . . ?
C30D C31D C33D 120.5(14) . . ?
C31D C32D N2D 120.0 . . ?
O2D C24D C26D 109(3) . . ?
O2D C24D C25D 101(2) . . ?
C26D C24D C25D 107(3) . . ?
C27D C26D C24D 108(3) . . ?
C34D C33D C31D 174(2) . . ?
C33D C34D C35D 178(2) . . ?
C36D C35D C40D 120.0 . . ?
C36D C35D C34D 118.3(14) . . ?
C40D C35D C34D 121.7(14) . . ?
C35D C36D C37D 120.0 . . ?
O4D C37D C38D 123.6(15) . . ?
O4D C37D C36D 116.3(15) . . ?
C38D C37D C36D 120.0 . . ?
C39D C38D C37D 120.0 . . ?
C41D C39D C38D 119.4(14) . . ?
C41D C39D C40D 120.4(14) . . ?
C38D C39D C40D 120.0 . . ?
C39D C40D C35D 120.0 . . ?
C42D C41D C39D 177.2(18) . . ?
C42D C41D Cu5 64.5(14) . . ?
C39D C41D Cu5 117.2(11) . . ?
C41D C42D C43D 156(2) . . ?
C41D C42D Cu5 79.1(12) . . ?
C43D C42D Cu5 124.1(15) . . ?
C44D C43D C48D 120.0 . . ?
C44D C43D C42D 121.7(12) . . ?
C48D C43D C42D 118.2(12) . . ?
C45D C44D C43D 120.0 . . ?
C44D C45D C46D 120.0 . . ?
C44D C45D C49D 121.5(13) . . ?
C46D C45D C49D 118.5(12) . . ?
C45D C46D C47D 120.0 . . ?
C45D C46D O3D 121.4(12) . . ?
C47D C46D O3D 118.4(12) . . ?
C48D C47D C46D 120.0 . . ?
C48D C47D C82D 123.1(12) . . ?
C46D C47D C82D 116.7(12) . . ?
C47D C48D C43D 120.0 . . ?
O4D C51D C53D 102(2) . . ?
O4D C51D C52D 108(3) . . ?
C53D C51D C52D 108(3) . . ?
C54D C53D C51D 107(3) . . ?
N3D C55D C56D 118(2) . . ?
C57D C56D C55D 122(3) . . ?
C56D C57D C58D 122(2) . . ?
C59D C58D C60D 121(2) . . ?
C59D C58D C57D 117(2) . . ?
C60D C58D C57D 121.4(19) . . ?
C58D C59D N3D 118(2) . . ?
C61D C60D C58D 170(3) . . ?
C60D C61D C62D 174(3) . . ?
C63D C62D C67D 120.0 . . ?
C63D C62D C61D 114.3(13) . . ?
C67D C62D C61D 125.7(13) . . ?
C64D C63D C62D 120.0 . . ?
C63D C64D C65D 120.0 . . ?
C63D C64D O6D 123.1(13) . . ?
C65D C64D O6D 116.9(13) . . ?
C66D C65D C64D 120.0 . . ?
C65D C66D C67D 120.0 . . ?
C65D C66D C68D 120.0(13) . . ?
C67D C66D C68D 119.9(14) . . ?
C66D C67D C62D 120.0 . . ?
C69D C68D C66D 171.4(19) . . ?
C69D C68D Cu6 71.6(13) . . ?
C66D C68D Cu6 116.9(11) . . ?
C68D C69D C70D 164(2) . . ?
C68D C69D Cu6 74.4(13) . . ?
C70D C69D Cu6 121.2(12) . . ?
C71D C70D C75D 120.0 . . ?
C71D C70D C69D 123.3(14) . . ?
C75D C70D C69D 116.6(14) . . ?
C72D C71D C70D 120.0 . . ?
C71D C72D C73D 120.0 . . ?
C71D C72D C76D 121.5(14) . . ?
C73D C72D C76D 118.5(14) . . ?
O5D C73D C74D 120.9(13) . . ?
O5D C73D C72D 119.0(13) . . ?
C74D C73D C72D 120.0 . . ?
C75D C74D C73D 120.0 . . ?
C75D C74D C82D 121.1(12) . . ?
C73D C74D C82D 118.6(12) . . ?
C74D C75D C70D 120.0 . . ?
O6D C78D C80D 104(2) . . ?
O6D C78D C79D 107(2) . . ?
C80D C78D C79D 103(2) . . ?
C81D C80D C78D 108(2) . . ?
C20D C82D C47D 114.9(14) . . ?
C20D C82D C74D 108.2(14) . . ?
C47D C82D C74D 109.4(14) . . ?
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
F1E B1E 1.369(14) . ?
B1E F4E 1.361(14) . ?
B1E F3E 1.372(14) . ?
B1E F2E 1.376(14) . ?
B1F F4F 1.325(14) . ?
B1F F3F 1.335(14) . ?
B1F F2F 1.340(14) . ?
B1F F1F 1.342(14) . ?
O1 N1 1.44(2) . ?
O2 N1 1.44(2) . ?
Cu1 N1A 1.994(10) . ?
Cu1 N1D 2.002(14) . ?
Cu1 C14B 2.053(19) . ?
Cu1 C15B 2.083(18) . ?
Cu2 C41B 1.937(17) . ?
Cu2 C42B 1.998(17) . ?
Cu2 N2A 2.009(8) . ?
Cu2 N2D 2.017(9) . ?
Cu3 C69B 2.006(18) . ?
Cu3 N3A 2.011(10) . ?
Cu3 N3D 2.041(14) . ?
Cu3 C68B 2.120(19) . ?
Cu4 N1B 1.997(9) . ?
Cu4 N1C 2.051(18) . ?
Cu4 C15D 2.070(19) . ?
Cu4 C14D 2.09(2) . ?
Cu5 C42D 1.994(18) . ?
Cu5 N2C 1.999(11) . ?
Cu5 N2B 2.050(15) . ?
Cu5 C41D 2.17(2) . ?
Cu6 N3B 1.984(9) . ?
Cu6 N3C 2.030(16) . ?
Cu6 C69D 2.059(18) . ?
Cu6 C68D 2.089(18) . ?
C23A O1A 1.445(14) . ?
O2A C10A 1.381(18) . ?
O2A C24A 1.43(2) . ?
O3A C46A 1.419(16) . ?
O3A C50A 1.51(3) . ?
O4A C37A 1.307(19) . ?
O4A C51A 1.41(2) . ?
O5A C73A 1.41(2) . ?
O5A C77A 1.42(2) . ?
O6A C78A 1.43(2) . ?
O6A C64A 1.55(2) . ?
N1A C1A 1.3900 . ?
N1A C5A 1.3900 . ?
C1A C2A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C6A 1.34(2) . ?
C4A C5A 1.3900 . ?
C6A C7A 1.25(2) . ?
C7A C8A 1.42(3) . ?
C8A C9A 1.3900 . ?
C8A C13A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A C15A 1.46(3) . ?
C14A C15A 1.15(3) . ?
C14A C16A 1.41(3) . ?
C16A C17A 1.3900 . ?
C16A C21A 1.3900 . ?
C17A C18A 1.3900 . ?
C18A C19A 1.3900 . ?
C18A C22A 1.55(2) . ?
C19A C20A 1.3900 . ?
C19A O1A 1.417(16) . ?
C20A C21A 1.3900 . ?
C20A C82A 1.55(3) . ?
C24A C25A 1.52(2) . ?
C24A C26A 1.55(2) . ?
C26A C27A 1.56(2) . ?
N2A C28A 1.3900 . ?
N2A C32A 1.3900 . ?
C28A C29A 1.3900 . ?
C29A C30A 1.3900 . ?
C30A C31A 1.3900 . ?
C31A C32A 1.3900 . ?
C31A C33A 1.41(2) . ?
C33A C34A 1.19(2) . ?
C34A C35A 1.41(2) . ?
C35A C36A 1.3900 . ?
C35A C40A 1.3900 . ?
C36A C37A 1.3900 . ?
C37A C38A 1.3900 . ?
C38A C39A 1.3900 . ?
C39A C40A 1.3900 . ?
C39A C41A 1.45(2) . ?
C41A C42A 1.179(15) . ?
C42A C43A 1.39(2) . ?
C43A C44A 1.3900 . ?
C43A C48A 1.3900 . ?
C44A C45A 1.3900 . ?
C45A C46A 1.3900 . ?
C45A C49A 1.58(3) . ?
C46A C47A 1.3900 . ?
C47A C48A 1.3900 . ?
C47A C82A 1.58(3) . ?
C51A C53A 1.52(2) . ?
C51A C52A 1.53(2) . ?
C53A C54A 1.54(2) . ?
N3A C55A 1.3900 . ?
N3A C59A 1.3900 . ?
C55A C56A 1.3900 . ?
C56A C57A 1.3900 . ?
C57A C58A 1.3900 . ?
C58A C60A 1.35(2) . ?
C58A C59A 1.3900 . ?
C60A C61A 1.180(15) . ?
C61A C62A 1.49(2) . ?
C62A C63A 1.3900 . ?
C62A C67A 1.3900 . ?
C63A C64A 1.3900 . ?
C64A C65A 1.3900 . ?
C65A C66A 1.3900 . ?
C66A C68A 1.33(3) . ?
C66A C67A 1.3900 . ?
C68A C69A 1.178(17) . ?
C69A C70A 1.58(3) . ?
C70A C71A 1.3900 . ?
C70A C75A 1.3900 . ?
C71A C72A 1.3900 . ?
C72A C73A 1.3900 . ?
C72A C76A 1.537(18) . ?
C73A C74A 1.3900 . ?
C74A C75A 1.3900 . ?
C74A C82A 1.56(3) . ?
C78A C80A 1.54(2) . ?
C78A C79A 1.55(2) . ?
C80A C81A 1.54(2) . ?
O1B C19B 1.389(14) . ?
O1B C23B 1.49(2) . ?
N2B C32B 1.32(2) . ?
N2B C28B 1.32(2) . ?
O2B C10B 1.42(2) . ?
O2B C24B 1.432(15) . ?
O3B C46B 1.421(13) . ?
O3B C50B 1.476(17) . ?
O4B C37B 1.41(3) . ?
O4B C51B 1.43(2) . ?
O5B C73B 1.385(12) . ?
O5B C77B 1.487(19) . ?
O6B C64B 1.361(14) . ?
O6B C78B 1.438(19) . ?
N1B C1B 1.3900 . ?
N1B C5B 1.3900 . ?
C1B C2B 1.3900 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B C6B 1.43(2) . ?
C6B C7B 1.15(2) . ?
C7B C8B 1.41(2) . ?
C8B C9B 1.3900 . ?
C8B C13B 1.3900 . ?
C9B C10B 1.3900 . ?
C10B C11B 1.3900 . ?
C11B C12B 1.3900 . ?
C12B C13B 1.3900 . ?
C12B C14B 1.46(2) . ?
C14B C15B 1.13(2) . ?
C15B C16B 1.45(2) . ?
C16B C17B 1.3900 . ?
C16B C21B 1.3900 . ?
C17B C18B 1.3900 . ?
C18B C19B 1.3900 . ?
C18B C22B 1.540(17) . ?
C19B C20B 1.3900 . ?
C20B C21B 1.3900 . ?
C20B C82B 1.495(19) . ?
C24B C26B 1.55(2) . ?
C24B C25B 1.55(2) . ?
C26B C27B 1.55(2) . ?
C28B C29B 1.46(3) . ?
C29B C30B 1.32(2) . ?
C30B C31B 1.33(2) . ?
C31B C33B 1.35(3) . ?
C31B C32B 1.42(3) . ?
C33B C34B 1.19(2) . ?
C34B C35B 1.46(3) . ?
C35B C36B 1.40(2) . ?
C35B C40B 1.42(2) . ?
C36B C37B 1.43(3) . ?
C37B C38B 1.35(3) . ?
C38B C39B 1.33(2) . ?
C39B C41B 1.48(2) . ?
C39B C40B 1.52(3) . ?
C41B C42B 1.140(18) . ?
C42B C43B 1.413(19) . ?
C43B C44B 1.3900 . ?
C43B C48B 1.3900 . ?
C44B C45B 1.3900 . ?
C45B C46B 1.3900 . ?
C45B C49B 1.51(2) . ?
C46B C47B 1.3900 . ?
C47B C48B 1.3900 . ?
C47B C82B 1.53(2) . ?
C51B C53B 1.53(2) . ?
C51B C52B 1.54(2) . ?
C53B C54B 1.56(2) . ?
N3B C55B 1.3900 . ?
N3B C59B 1.3900 . ?
C55B C56B 1.3900 . ?
C56B C57B 1.3900 . ?
C57B C58B 1.3900 . ?
C58B C59B 1.3900 . ?
C58B C60B 1.42(2) . ?
C60B C61B 1.20(2) . ?
C61B C62B 1.40(2) . ?
C62B C63B 1.3900 . ?
C62B C67B 1.3900 . ?
C63B C64B 1.3900 . ?
C64B C65B 1.3900 . ?
C65B C66B 1.3900 . ?
C66B C67B 1.3900 . ?
C66B C68B 1.441(19) . ?
C68B C69B 1.213(18) . ?
C69B C70B 1.415(18) . ?
C70B C71B 1.3900 . ?
C70B C75B 1.3900 . ?
C71B C72B 1.3900 . ?
C72B C73B 1.3900 . ?
C72B C76B 1.57(2) . ?
C73B C74B 1.3900 . ?
C74B C75B 1.3900 . ?
C74B C82B 1.560(19) . ?
C78B C79B 1.53(2) . ?
C78B C80B 1.54(2) . ?
C80B C81B 1.51(2) . ?
C1C N1C 1.33(2) . ?
C1C C2C 1.45(3) . ?
N1C C5C 1.29(2) . ?
O1C C10C 1.28(3) . ?
O1C C24C 1.42(2) . ?
C2C C3C 1.41(3) . ?
O2C C19C 1.41(2) . ?
O2C C23C 1.57(4) . ?
C3C C4C 1.41(3) . ?
N3C C55C 1.29(3) . ?
N3C C59C 1.33(2) . ?
O3C C46C 1.340(17) . ?
O3C C50C 1.47(2) . ?
O4C C37C 1.330(19) . ?
O4C C51C 1.43(2) . ?
C4C C5C 1.36(3) . ?
C4C C6C 1.50(3) . ?
O5C C73C 1.432(15) . ?
O5C C77C 1.56(3) . ?
O6C C64C 1.42(2) . ?
O6C C78C 1.432(19) . ?
C6C C7C 1.14(3) . ?
C7C C8C 1.43(3) . ?
C8C C9C 1.3900 . ?
C8C C13C 1.3900 . ?
C9C C10C 1.3900 . ?
C10C C11C 1.3900 . ?
C11C C12C 1.3900 . ?
C12C C14C 1.39(3) . ?
C12C C13C 1.3900 . ?
C14C C15C 1.174(17) . ?
C15C C16C 1.49(3) . ?
C16C C17C 1.3900 . ?
C16C C21C 1.3900 . ?
C17C C18C 1.3900 . ?
C18C C19C 1.3900 . ?
C18C C22C 1.53(2) . ?
C19C C20C 1.3900 . ?
C20C C21C 1.3900 . ?
C20C C82C 1.52(3) . ?
C24C C25C 1.53(2) . ?
C24C C26C 1.54(2) . ?
C26C C27C 1.55(2) . ?
N2C C28C 1.3900 . ?
N2C C32C 1.3900 . ?
C28C C29C 1.3900 . ?
C29C C30C 1.3900 . ?
C30C C31C 1.3900 . ?
C31C C32C 1.3900 . ?
C31C C33C 1.40(2) . ?
C33C C34C 1.190(15) . ?
C34C C35C 1.49(2) . ?
C35C C36C 1.3900 . ?
C35C C40C 1.3900 . ?
C36C C37C 1.3900 . ?
C37C C38C 1.3900 . ?
C38C C39C 1.3900 . ?
C39C C40C 1.3900 . ?
C39C C41C 1.44(3) . ?
C41C C42C 1.176(17) . ?
C42C C43C 1.51(3) . ?
C43C C44C 1.3900 . ?
C43C C48C 1.3900 . ?
C44C C45C 1.3900 . ?
C45C C46C 1.3900 . ?
C45C C49C 1.55(3) . ?
C46C C47C 1.3900 . ?
C47C C48C 1.3900 . ?
C47C C82C 1.56(3) . ?
C51C C53C 1.52(2) . ?
C51C C52C 1.53(2) . ?
C53C C54C 1.53(2) . ?
C55C C56C 1.44(3) . ?
C56C C57C 1.40(3) . ?
C57C C58C 1.36(3) . ?
C58C C59C 1.34(2) . ?
C58C C60C 1.36(3) . ?
C60C C61C 1.23(3) . ?
C61C C62C 1.45(3) . ?
C62C C63C 1.3900 . ?
C62C C67C 1.3900 . ?
C63C C64C 1.3900 . ?
C64C C65C 1.3900 . ?
C65C C66C 1.3900 . ?
C66C C67C 1.3900 . ?
C66C C68C 1.52(2) . ?
C68C C69C 1.156(14) . ?
C69C C70C 1.36(2) . ?
C70C C71C 1.3900 . ?
C70C C75C 1.3900 . ?
C71C C72C 1.3900 . ?
C72C C73C 1.3900 . ?
C72C C76C 1.57(2) . ?
C73C C74C 1.3900 . ?
C74C C75C 1.3900 . ?
C74C C82C 1.54(2) . ?
C78C C79C 1.53(2) . ?
C78C C80C 1.55(2) . ?
C80C C81C 1.56(2) . ?
N1D C1D 1.33(2) . ?
N1D C5D 1.406(18) . ?
C1D C2D 1.38(2) . ?
O1D C19D 1.362(13) . ?
O1D C23D 1.53(2) . ?
N1 C2 1.39(2) . ?
O2D C10D 1.254(19) . ?
O2D C24D 1.46(2) . ?
C2D C3D 1.37(2) . ?
C3D C4D 1.36(2) . ?
O3D C46D 1.406(13) . ?
O3D C50D 1.571(19) . ?
N3D C55D 1.36(2) . ?
N3D C59D 1.41(2) . ?
C4D C6D 1.39(2) . ?
C4D C5D 1.41(2) . ?
B4 F9 1.49(2) . ?
B4 F12 1.49(2) . ?
B4 F11 1.49(2) . ?
B4 F10 1.49(2) . ?
O4D C37D 1.318(16) . ?
O4D C51D 1.41(2) . ?
O5D C73D 1.365(12) . ?
O5D C77D 1.490(18) . ?
C6D C7D 1.19(2) . ?
O6D C64D 1.400(17) . ?
O6D C78D 1.419(15) . ?
C7D C8D 1.48(2) . ?
C8D C9D 1.3900 . ?
C8D C13D 1.3900 . ?
C9D C10D 1.3900 . ?
C10D C11D 1.3900 . ?
C11D C12D 1.3900 . ?
C12D C13D 1.3900 . ?
C12D C14D 1.42(2) . ?
C14D C15D 1.22(2) . ?
C15D C16D 1.44(2) . ?
C16D C17D 1.3900 . ?
C16D C21D 1.3900 . ?
C17D C18D 1.3900 . ?
C18D C19D 1.3900 . ?
C18D C22D 1.513(17) . ?
C19D C20D 1.3900 . ?
C20D C21D 1.3900 . ?
C20D C82D 1.49(2) . ?
N2D C28D 1.3900 . ?
N2D C32D 1.3900 . ?
C28D C29D 1.3900 . ?
C29D C30D 1.3900 . ?
C30D C31D 1.3900 . ?
C31D C32D 1.3900 . ?
C31D C33D 1.46(2) . ?
C24D C26D 1.53(2) . ?
C24D C25D 1.53(2) . ?
C26D C27D 1.52(2) . ?
C33D C34D 1.20(2) . ?
C34D C35D 1.42(2) . ?
C35D C36D 1.3900 . ?
C35D C40D 1.3900 . ?
C36D C37D 1.3900 . ?
C37D C38D 1.3900 . ?
C38D C39D 1.3900 . ?
C39D C41D 1.33(2) . ?
C39D C40D 1.3900 . ?
C41D C42D 1.31(2) . ?
C42D C43D 1.438(19) . ?
C43D C44D 1.3900 . ?
C43D C48D 1.3900 . ?
C44D C45D 1.3900 . ?
C45D C46D 1.3900 . ?
C45D C49D 1.57(2) . ?
C46D C47D 1.3900 . ?
C47D C48D 1.3900 . ?
C47D C82D 1.568(19) . ?
C51D C53D 1.55(2) . ?
C51D C52D 1.56(2) . ?
C53D C54D 1.53(2) . ?
C55D C56D 1.41(3) . ?
C56D C57D 1.25(2) . ?
C57D C58D 1.48(3) . ?
C58D C59D 1.37(2) . ?
C58D C60D 1.46(3) . ?
C60D C61D 1.14(2) . ?
C61D C62D 1.43(2) . ?
C62D C63D 1.3900 . ?
C62D C67D 1.3900 . ?
C63D C64D 1.3900 . ?
C64D C65D 1.3900 . ?
C65D C66D 1.3900 . ?
C66D C67D 1.3900 . ?
C66D C68D 1.40(2) . ?
C68D C69D 1.212(19) . ?
C69D C70D 1.45(2) . ?
C70D C71D 1.3900 . ?
C70D C75D 1.3900 . ?
C71D C72D 1.3900 . ?
C72D C73D 1.3900 . ?
C72D C76D 1.57(2) . ?
C73D C74D 1.3900 . ?
C74D C75D 1.3900 . ?
C74D C82D 1.60(2) . ?
C78D C80D 1.540(15) . ?
C78D C79D 1.543(15) . ?
C80D C81D 1.524(15) . ?
