#------------------------------------------------------------------------------
#$Date: 2025-11-29 22:31:59 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303848 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/60/1576093.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_1576093
loop_
_publ_author_name
'Yao, Jun-Fei'
'Zhao, Pei'
'Hu, Feng'
'Yang, Ya-Nan'
'Nan, Zi-Ang'
'Huang, Qiu-Qin'
'Li, Jing-Yu'
'Chen, Jian'
'Lei, Zhen'
'Wei, Qiao-Hua'
'Ehara, Masahiro'
'Wang, Quan-Ming'
_publ_section_title
;
 α-Hydroxyalkynyl-protected copper(I) acetelyenediide nanoclusters
 with anion-dependent photoluminescence.
;
_journal_issue                   43
_journal_name_full               Nanoscale
_journal_page_first              25289
_journal_page_last               25296
_journal_paper_doi               10.1039/d5nr03301b
_journal_volume                  17
_journal_year                    2025
_chemical_formula_sum            'C222 H270 Cu17 F15 O30'
_chemical_formula_weight         4783.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-02-19 deposited with the CCDC.	2025-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.690(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.805(3)
_cell_length_b                   32.359(6)
_cell_length_c                   24.311(4)
_cell_measurement_reflns_used    220246
_cell_measurement_temperature    170
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      1.769
_cell_volume                     12523(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1262
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            220246
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.769
_exptl_absorpt_coefficient_mu    1.478
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       block
_exptl_crystal_F_000             4940
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.438
_refine_diff_density_min         -1.993
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details
;
 Flack x determined using 12434 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.178(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2587
_refine_ls_number_reflns         44059
_refine_ls_number_restraints     901
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1792P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2429
_refine_ls_wR_factor_ref         0.2587
_reflns_Friedel_coverage         0.961
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                33771
_reflns_number_total             44059
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nr03301b2.cif
_cod_data_source_block           Cu17
_cod_depositor_comments
'Adding full bibliography for 1576092--1576093.cif.'
_cod_original_cell_volume        12524(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1576093
_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.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.56485(11) 0.43609(7) 0.35349(8) 0.0242(4) Uani 1 1 d . . . . .
Cu2 Cu 0.66077(11) 0.41810(7) 0.29788(8) 0.0253(4) Uani 1 1 d . . . . .
Cu3 Cu 0.79210(14) 0.46942(8) 0.35404(10) 0.0419(5) Uani 1 1 d . . . . .
Cu4 Cu 0.69128(12) 0.48487(9) 0.40827(9) 0.0377(5) Uani 1 1 d . . . . .
Cu5 Cu 0.53687(12) 0.50790(8) 0.37722(9) 0.0323(5) Uani 1 1 d . . . . .
Cu6 Cu 0.59713(11) 0.56297(7) 0.30358(9) 0.0278(4) Uani 1 1 d . . . . .
Cu7 Cu 0.50039(11) 0.52199(7) 0.21885(8) 0.0246(4) Uani 1 1 d . . . . .
Cu8 Cu 0.58452(11) 0.46592(7) 0.19723(8) 0.0250(4) Uani 1 1 d . . . . .
Cu9 Cu 0.70026(12) 0.51749(8) 0.23788(10) 0.0356(5) Uani 1 1 d . . . . .
Cu10 Cu 0.77441(14) 0.54863(8) 0.33417(11) 0.0414(5) Uani 1 1 d . . . . .
Cu11 Cu 0.75017(12) 0.54850(8) 0.45879(9) 0.0349(5) Uani 1 1 d . . . . .
Cu12 Cu 0.62174(13) 0.59834(8) 0.40061(9) 0.0336(5) Uani 1 1 d D . . . .
Cu13 Cu 0.39743(11) 0.50940(7) 0.27424(8) 0.0261(4) Uani 1 1 d . . . . .
Cu14 Cu 0.43294(11) 0.41785(7) 0.28169(8) 0.0248(4) Uani 1 1 d . . . . .
Cu15 Cu 0.49402(12) 0.40410(7) 0.19009(9) 0.0278(4) Uani 1 1 d . . . . .
Cu16 Cu 0.72936(13) 0.39811(8) 0.22478(9) 0.0317(5) Uani 1 1 d . . . . .
Cu17 Cu 0.80953(12) 0.47233(8) 0.22162(9) 0.0339(5) Uani 1 1 d . . . . .
F15 F 0.7348(9) 0.4023(4) 0.5715(5) 0.070(4) Uani 1 1 d . . . . .
F16 F 0.6077(8) 0.3826(5) 0.5417(7) 0.072(4) Uani 1 1 d . . . . .
F17 F 0.6997(10) 0.3506(4) 0.5158(6) 0.075(4) Uani 1 1 d . . . . .
F25 F 0.5173(8) 0.6077(5) 0.0639(6) 0.089(6) Uani 1 1 d . . . . .
F26 F 0.6471(9) 0.5970(5) 0.0725(6) 0.073(4) Uani 1 1 d . . . . .
F27 F 0.6125(9) 0.6412(3) 0.1243(5) 0.064(4) Uani 1 1 d . . . . .
F35 F 0.7658(8) 0.6977(4) 0.5466(6) 0.070(2) Uani 1 1 d . U . . .
F36 F 0.8662(8) 0.6598(4) 0.5746(6) 0.066(2) Uani 1 1 d . U . . .
F37 F 0.7657(8) 0.6521(4) 0.6062(6) 0.069(2) Uani 1 1 d . U . . .
F45 F 0.1897(9) 0.3508(5) 0.1689(7) 0.074(2) Uani 1 1 d . U . . .
F46 F 0.2706(9) 0.3019(5) 0.2168(7) 0.079(2) Uani 1 1 d . U . . .
F47 F 0.2529(9) 0.3145(4) 0.1236(7) 0.074(2) Uani 1 1 d . U . . .
F55 F 0.9795(10) 0.3492(4) 0.1852(7) 0.122(3) Uani 1 1 d D U . . .
F56 F 0.9918(9) 0.3976(5) 0.1480(7) 0.123(3) Uani 1 1 d D U . . .
F57 F 0.9074(10) 0.3605(5) 0.1113(7) 0.121(3) Uani 1 1 d D U . . .
O11 O 0.7063(7) 0.4437(4) 0.4740(5) 0.038(3) Uani 1 1 d . . . . .
O12 O 0.5956(7) 0.4022(3) 0.4279(5) 0.032(3) Uani 1 1 d . . . . .
O21 O 0.5317(7) 0.5625(4) 0.1584(5) 0.035(3) Uani 1 1 d . . . . .
O22 O 0.6757(7) 0.5591(4) 0.1753(6) 0.045(3) Uani 1 1 d . . . . .
O31 O 0.7857(9) 0.5953(5) 0.5151(7) 0.0594(19) Uani 1 1 d . U . . .
O32 O 0.6769(10) 0.6391(5) 0.4746(7) 0.0594(19) Uani 1 1 d . U . . .
O41 O 0.3373(10) 0.3835(5) 0.2393(7) 0.065(2) Uani 1 1 d . U . . .
O42 O 0.3818(10) 0.3638(5) 0.1613(7) 0.064(2) Uani 1 1 d . U . . .
O51 O 0.8902(14) 0.4389(8) 0.1944(11) 0.111(3) Uani 1 1 d . U . . .
O52 O 0.8206(15) 0.3750(8) 0.1870(11) 0.112(3) Uani 1 1 d . U . . .
O104 O 0.6864(8) 0.3367(4) 0.2306(6) 0.044(3) Uani 1 1 d . . . . .
H104 H 0.719467 0.317296 0.238145 0.066 Uiso 1 1 calc R U . . .
O123 O 0.4666(9) 0.2120(3) 0.5743(6) 0.049(2) Uani 1 1 d . U . . .
O204 O 0.9916(7) 0.4418(4) 0.3837(6) 0.0391(19) Uani 1 1 d . U . . .
H204 H 1.041226 0.435153 0.396020 0.059 Uiso 1 1 calc R U . . .
O223 O 0.8023(9) 0.1876(5) 0.6043(7) 0.060(2) Uani 1 1 d . U . . .
O304 O 0.9388(9) 0.5881(4) 0.4985(6) 0.050(3) Uani 1 1 d . . . . .
H304 H 0.922097 0.595413 0.464479 0.074 Uiso 1 1 calc R U . . .
O323 O 0.9924(10) 0.3003(6) 0.7429(7) 0.076(3) Uani 1 1 d . U . . .
O404 O 0.4135(7) 0.5554(4) 0.4265(5) 0.033(3) Uani 1 1 d . . . . .
H404 H 0.411300 0.569450 0.397912 0.049 Uiso 1 1 calc R U . . .
O423 O 0.8519(9) 0.4313(5) 0.8295(6) 0.063(2) Uani 1 1 d . U . . .
O504 O 0.2358(6) 0.4412(4) 0.2614(5) 0.0312(17) Uani 1 1 d D U . . .
H504 H 0.267685 0.433967 0.243729 0.047 Uiso 1 1 calc R U . . .
O523 O 0.5196(8) 0.3332(4) 0.7112(6) 0.056(2) Uani 1 1 d . U . . .
O604 O 0.9129(8) 0.6142(4) 0.3810(6) 0.043(3) Uani 1 1 d . . . . .
H604 H 0.908626 0.596328 0.403757 0.065 Uiso 1 1 calc R U . . .
O623 O 0.5171(10) 0.8125(4) 0.0467(7) 0.065(2) Uani 1 1 d . U . . .
O704 O 0.5364(7) 0.6438(3) 0.3606(5) 0.0308(14) Uani 1 1 d D U . . .
H704 H 0.547(4) 0.6696(7) 0.359(4) 0.046 Uiso 1 1 d D U . . .
O723 O 0.2578(11) 0.7173(4) -0.0983(7) 0.069(3) Uani 1 1 d . U . . .
O804 O 0.2841(8) 0.5068(4) 0.2014(5) 0.0385(14) Uani 1 1 d . U . . .
H804 H 0.269992 0.487102 0.217397 0.058 Uiso 1 1 calc DR U . . .
O823 O 0.3902(9) 0.5959(5) -0.2011(7) 0.065(2) Uani 1 1 d . U . . .
O904 O 0.5181(8) 0.3923(4) 0.1116(5) 0.045(3) Uani 1 1 d . . . . .
H904 H 0.480638 0.385039 0.082265 0.068 Uiso 1 1 calc R U . . .
O923 O 0.7490(14) 0.6190(6) -0.1295(8) 0.094(3) Uani 1 1 d . U . . .
O927 O 1.0186(8) 0.4763(4) 0.2815(6) 0.045(3) Uani 1 1 d . . . . .
H927 H 0.987324 0.461133 0.292102 0.068 Uiso 1 1 calc R U . . .
O946 O 0.7931(10) 0.7525(5) 0.0148(7) 0.070(3) Uani 1 1 d . U . . .
C1 C 0.6298(8) 0.4787(5) 0.3242(6) 0.021(3) Uani 1 1 d . . . . .
C2 C 0.6192(10) 0.5002(4) 0.2755(7) 0.025(3) Uani 1 1 d . . . . .
C13 C 0.6610(11) 0.4165(6) 0.4716(7) 0.034(4) Uani 1 1 d . . . . .
C14 C 0.6757(12) 0.3866(7) 0.5236(8) 0.047(5) Uani 1 1 d . . . . .
C23 C 0.5986(12) 0.5737(6) 0.1487(8) 0.041(4) Uani 1 1 d . . . . .
C24 C 0.5909(14) 0.6053(7) 0.1011(9) 0.050(5) Uani 1 1 d . . . . .
C33 C 0.7485(15) 0.6290(8) 0.5137(10) 0.0604(17) Uani 1 1 d . U . . .
C34 C 0.7880(16) 0.6582(8) 0.5600(11) 0.0635(17) Uani 1 1 d . U . . .
C43 C 0.3405(15) 0.3626(8) 0.1926(12) 0.0661(19) Uani 1 1 d . U . . .
C44 C 0.2624(16) 0.3315(8) 0.1742(12) 0.0698(18) Uani 1 1 d . U . . .
C53 C 0.8804(16) 0.3983(7) 0.1830(10) 0.113(3) Uani 1 1 d D U . . .
C54 C 0.9347(13) 0.3783(5) 0.1591(7) 0.117(3) Uani 1 1 d D U . . .
C101 C 0.5380(10) 0.3917(5) 0.2810(7) 0.030(4) Uani 1 1 d . . . . .
C102 C 0.5847(10) 0.3662(5) 0.2637(8) 0.031(4) Uani 1 1 d . . . . .
C103 C 0.6157(10) 0.3263(4) 0.2452(7) 0.025(3) Uani 1 1 d . . . . .
C105 C 0.5477(11) 0.3029(6) 0.1950(8) 0.038(4) Uani 1 1 d . . . . .
H10A H 0.573794 0.286780 0.171779 0.045 Uiso 1 1 calc R U . . .
H10B H 0.508163 0.322152 0.169880 0.045 Uiso 1 1 calc R U . . .
C106 C 0.5026(12) 0.2738(5) 0.2288(8) 0.038(4) Uani 1 1 d . . . . .
H10C H 0.442293 0.278091 0.214387 0.046 Uiso 1 1 calc R U . . .
H10D H 0.513943 0.245034 0.222997 0.046 Uiso 1 1 calc R U . . .
C107 C 0.5362(12) 0.2845(6) 0.2924(8) 0.039(4) Uani 1 1 d . . . . .
H107 H 0.507476 0.308993 0.300388 0.047 Uiso 1 1 calc R U . . .
C108 C 0.6357(11) 0.2957(5) 0.2999(8) 0.034(4) Uani 1 1 d . . . . .
C109 C 0.6823(13) 0.2580(6) 0.2874(9) 0.046(5) Uani 1 1 d . . . . .
H10E H 0.652142 0.233337 0.290320 0.069 Uiso 1 1 calc R U . . .
H10F H 0.737704 0.256908 0.315169 0.069 Uiso 1 1 calc R U . . .
H10G H 0.686129 0.260163 0.248983 0.069 Uiso 1 1 calc R U . . .
C110 C 0.6747(11) 0.3137(5) 0.3608(7) 0.033(4) Uani 1 1 d . . . . .
H11A H 0.732517 0.321569 0.366749 0.040 Uiso 1 1 calc R U . . .
H11B H 0.643883 0.338169 0.365250 0.040 Uiso 1 1 calc R U . . .
C111 C 0.6711(12) 0.2813(6) 0.4051(8) 0.040(4) Uani 1 1 d . . . . .
H11C H 0.694285 0.292833 0.443783 0.048 Uiso 1 1 calc R U . . .
H11D H 0.705783 0.257945 0.402250 0.048 Uiso 1 1 calc R U . . .
C112 C 0.5815(10) 0.2659(5) 0.3968(7) 0.031(4) Uani 1 1 d . . . . .
H112 H 0.549416 0.289709 0.403105 0.037 Uiso 1 1 calc R U . . .
C113 C 0.5334(10) 0.2486(5) 0.3354(7) 0.032(4) Uani 1 1 d . . . . .
H113 H 0.560816 0.223661 0.327249 0.039 Uiso 1 1 calc R U . . .
C114 C 0.4426(11) 0.2405(6) 0.3278(9) 0.041(4) Uani 1 1 d . . . . .
H11E H 0.414903 0.230216 0.288849 0.049 Uiso 1 1 calc R U . . .
H11F H 0.415577 0.266128 0.332366 0.049 Uiso 1 1 calc R U . . .
C115 C 0.4325(12) 0.2089(6) 0.3720(9) 0.045(5) Uani 1 1 d . . . . .
H11G H 0.374288 0.207648 0.370688 0.054 Uiso 1 1 calc R U . . .
H11H H 0.449018 0.181657 0.362848 0.054 Uiso 1 1 calc R U . . .
C116 C 0.4858(12) 0.2215(4) 0.4300(9) 0.0455(17) Uani 1 1 d . U . . .
C117 C 0.5772(13) 0.2303(6) 0.4442(9) 0.0452(17) Uani 1 1 d . U . . .
C118 C 0.6302(13) 0.1924(6) 0.4379(9) 0.045(2) Uani 1 1 d . U . . .
H11I H 0.616644 0.185267 0.397652 0.067 Uiso 1 1 calc R U . . .
H11J H 0.617826 0.169401 0.458836 0.067 Uiso 1 1 calc R U . . .
H11K H 0.688837 0.199003 0.453507 0.067 Uiso 1 1 calc R U . . .
C119 C 0.6176(13) 0.2493(6) 0.5032(8) 0.0457(17) Uani 1 1 d . U . . .
H11L H 0.601278 0.278060 0.502623 0.055 Uiso 1 1 calc R U . . .
H11M H 0.678273 0.248078 0.513139 0.055 Uiso 1 1 calc R U . . .
C120 C 0.5902(13) 0.2258(6) 0.5489(9) 0.0461(17) Uani 1 1 d . U . . .
H12A H 0.620046 0.199711 0.556316 0.055 Uiso 1 1 calc R U . . .
H12B H 0.608429 0.241597 0.584711 0.055 Uiso 1 1 calc R U . . .
C121 C 0.5026(13) 0.2173(4) 0.5359(9) 0.0462(17) Uani 1 1 d . U . . .
C122 C 0.4493(13) 0.2158(4) 0.4747(9) 0.0458(17) Uani 1 1 d . U . . .
H122 H 0.391823 0.211145 0.465350 0.055 Uiso 1 1 calc R U . . .
C201 C 0.7810(11) 0.4155(6) 0.3108(8) 0.0382(18) Uani 1 1 d . U . . .
C202 C 0.8553(11) 0.4153(6) 0.3409(8) 0.0387(16) Uani 1 1 d . U . . .
C203 C 0.9448(11) 0.4086(6) 0.3746(8) 0.0393(14) Uani 1 1 d . U . . .
C205 C 0.9769(11) 0.3731(6) 0.3301(8) 0.0399(15) Uani 1 1 d . U . . .
H20A H 0.934980 0.371517 0.291914 0.048 Uiso 1 1 calc R U . . .
H20B H 1.029700 0.381845 0.325549 0.048 Uiso 1 1 calc R U . . .
C206 C 0.9871(11) 0.3318(6) 0.3595(8) 0.0400(16) Uani 1 1 d . U . . .
H20C H 1.046141 0.324912 0.376149 0.048 Uiso 1 1 calc R U . . .
H20D H 0.959841 0.310435 0.331885 0.048 Uiso 1 1 calc R U . . .
C207 C 0.9440(11) 0.3351(6) 0.4100(8) 0.0399(16) Uani 1 1 d . U . . .
H207 H 0.883788 0.334237 0.388310 0.048 Uiso 1 1 calc R U . . .
C208 C 0.9591(11) 0.3816(6) 0.4286(8) 0.0394(15) Uani 1 1 d . U . . .
C209 C 1.0527(11) 0.3855(6) 0.4667(8) 0.039(2) Uani 1 1 d . U . . .
H20E H 1.062003 0.412049 0.485181 0.059 Uiso 1 1 calc R U . . .
H20F H 1.087892 0.382540 0.442667 0.059 Uiso 1 1 calc R U . . .
H20G H 1.065951 0.364191 0.495730 0.059 Uiso 1 1 calc R U . . .
C210 C 0.9015(10) 0.3917(6) 0.4636(9) 0.042(5) Uani 1 1 d . . . . .
H21A H 0.843553 0.391093 0.438385 0.051 Uiso 1 1 calc R U . . .
H21B H 0.913522 0.419379 0.479488 0.051 Uiso 1 1 calc R U . . .
C211 C 0.9138(10) 0.3599(6) 0.5143(9) 0.041(4) Uani 1 1 d . . . . .
H21C H 0.872747 0.365639 0.533694 0.049 Uiso 1 1 calc R U . . .
H21D H 0.969105 0.363846 0.542368 0.049 Uiso 1 1 calc R U . . .
C212 C 0.9045(11) 0.3123(6) 0.4939(9) 0.044(5) Uani 1 1 d . . . . .
H212 H 0.845033 0.308119 0.471899 0.053 Uiso 1 1 calc R U . . .
C213 C 0.9537(12) 0.3033(6) 0.4519(8) 0.044(5) Uani 1 1 d . . . . .
H213 H 1.013132 0.303673 0.475529 0.052 Uiso 1 1 calc R U . . .
C214 C 0.9361(18) 0.2613(8) 0.4318(11) 0.069(7) Uani 1 1 d . . . . .
H21E H 0.968566 0.255024 0.406259 0.082 Uiso 1 1 calc R U . . .
H21F H 0.877161 0.259272 0.409059 0.082 Uiso 1 1 calc R U . . .
C215 C 0.9563(16) 0.2280(7) 0.4814(10) 0.064(6) Uani 1 1 d . . . . .
H21G H 0.934627 0.201404 0.464941 0.077 Uiso 1 1 calc R U . . .
H21H H 1.016695 0.225510 0.498921 0.077 Uiso 1 1 calc R U . . .
C216 C 0.9196(12) 0.2389(7) 0.5255(10) 0.057(2) Uani 1 1 d . U . . .
C217 C 0.9253(14) 0.2820(7) 0.5484(10) 0.057(2) Uani 1 1 d . U . . .
C218 C 1.0190(14) 0.2892(7) 0.5886(10) 0.056(3) Uani 1 1 d . U . . .
H21I H 1.054433 0.268129 0.581094 0.085 Uiso 1 1 calc R U . . .
H21J H 1.021644 0.287924 0.628630 0.085 Uiso 1 1 calc R U . . .
H21K H 1.037845 0.315824 0.580580 0.085 Uiso 1 1 calc R U . . .
C219 C 0.8649(15) 0.2904(7) 0.5784(10) 0.057(2) Uani 1 1 d . U . . .
H21L H 0.809920 0.294676 0.549912 0.069 Uiso 1 1 calc R U . . .
H21M H 0.880684 0.315626 0.600745 0.069 Uiso 1 1 calc R U . . .
C220 C 0.8593(15) 0.2534(7) 0.6210(10) 0.058(2) Uani 1 1 d . U . . .
H22A H 0.911286 0.251840 0.653224 0.070 Uiso 1 1 calc R U . . .
H22B H 0.813914 0.258735 0.636643 0.070 Uiso 1 1 calc R U . . .
C221 C 0.8446(12) 0.2145(7) 0.5900(10) 0.0583(19) Uani 1 1 d . U . . .
C222 C 0.8722(12) 0.2098(7) 0.5433(9) 0.058(2) Uani 1 1 d . U . . .
H222 H 0.858402 0.185499 0.522004 0.070 Uiso 1 1 calc R U . . .
C301 C 0.8195(10) 0.5044(5) 0.4237(7) 0.029(3) Uani 1 1 d . . . . .
C302 C 0.8688(10) 0.5273(5) 0.4607(8) 0.034(4) Uani 1 1 d . . . . .
C303 C 0.9428(9) 0.5449(6) 0.5013(7) 0.032(4) Uani 1 1 d . . . . .
C305 C 1.0264(10) 0.5324(6) 0.4869(10) 0.046(5) Uani 1 1 d . . . . .
H30A H 1.012289 0.516459 0.451304 0.055 Uiso 1 1 calc R U . . .
H30B H 1.056492 0.557041 0.482084 0.055 Uiso 1 1 calc R U . . .
C306 C 1.0811(12) 0.5065(7) 0.5384(10) 0.053(5) Uani 1 1 d . . . . .
H30C H 1.108702 0.484065 0.525196 0.063 Uiso 1 1 calc R U . . .
H30D H 1.123278 0.523462 0.565674 0.063 Uiso 1 1 calc R U . . .
C307 C 1.0180(11) 0.4905(6) 0.5651(9) 0.044(5) Uani 1 1 d . . . . .
H307 H 0.982897 0.470133 0.538226 0.053 Uiso 1 1 calc R U . . .
C308 C 0.9621(12) 0.5286(7) 0.5655(8) 0.053(5) Uani 1 1 d . . . . .
C309 C 1.0065(16) 0.5603(10) 0.6053(10) 0.082(8) Uani 1 1 d . . . . .
H30E H 1.030687 0.579645 0.585251 0.123 Uiso 1 1 calc R U . . .
H30F H 1.050208 0.547933 0.636619 0.123 Uiso 1 1 calc R U . . .
H30G H 0.968012 0.574562 0.620643 0.123 Uiso 1 1 calc R U . . .
C310 C 0.8843(12) 0.5096(7) 0.5800(8) 0.050(5) Uani 1 1 d . . . . .
H31A H 0.846836 0.531774 0.582758 0.060 Uiso 1 1 calc R U . . .
H31B H 0.853558 0.491501 0.548591 0.060 Uiso 1 1 calc R U . . .
C311 C 0.9114(16) 0.4855(7) 0.6365(9) 0.060(6) Uani 1 1 d . . . . .
H31C H 0.931852 0.504791 0.668484 0.073 Uiso 1 1 calc R U . . .
H31D H 0.862603 0.471682 0.641023 0.073 Uiso 1 1 calc R U . . .
C312 C 0.9783(10) 0.4538(6) 0.6409(9) 0.042(4) Uani 1 1 d . . . . .
H312 H 0.950972 0.434190 0.609818 0.050 Uiso 1 1 calc R U . . .
C313 C 1.0563(12) 0.4689(7) 0.6247(10) 0.052(5) Uani 1 1 d . . . . .
H313 H 1.088790 0.488799 0.653626 0.063 Uiso 1 1 calc R U . . .
C314 C 1.1103(17) 0.4325(9) 0.6214(12) 0.078(8) Uani 1 1 d . . . . .
H31E H 1.157456 0.441382 0.609549 0.094 Uiso 1 1 calc R U . . .
H31F H 1.077896 0.412430 0.593585 0.094 Uiso 1 1 calc R U . . .
C315 C 1.1424(16) 0.4130(9) 0.6850(10) 0.075(8) Uani 1 1 d . . . . .
H31G H 1.181986 0.390812 0.686519 0.091 Uiso 1 1 calc R U . . .
H31H H 1.170478 0.433841 0.713207 0.091 Uiso 1 1 calc R U . . .
C316 C 1.0660(14) 0.3962(9) 0.6988(9) 0.071(2) Uani 1 1 d . U . . .
C317 C 1.0008(16) 0.4274(9) 0.6954(12) 0.071(2) Uani 1 1 d . U . . .
C318 C 1.0412(15) 0.4563(9) 0.7521(11) 0.071(3) Uani 1 1 d . U . . .
H31I H 1.091976 0.443857 0.776688 0.107 Uiso 1 1 calc R U . . .
H31J H 1.001911 0.459136 0.773063 0.107 Uiso 1 1 calc R U . . .
H31K H 1.053725 0.483132 0.739967 0.107 Uiso 1 1 calc R U . . .
C319 C 0.9229(16) 0.4050(8) 0.7046(12) 0.071(2) Uani 1 1 d . U . . .
H31L H 0.889431 0.425266 0.716682 0.086 Uiso 1 1 calc R U . . .
H31M H 0.888432 0.393670 0.667700 0.086 Uiso 1 1 calc R U . . .
C320 C 0.9438(16) 0.3730(9) 0.7457(12) 0.072(2) Uani 1 1 d . U . . .
H32A H 0.891920 0.361312 0.748216 0.086 Uiso 1 1 calc R U . . .
H32B H 0.973111 0.385149 0.783257 0.086 Uiso 1 1 calc R U . . .
C321 C 0.9938(14) 0.3400(9) 0.7365(9) 0.072(2) Uani 1 1 d . U . . .
C322 C 1.0573(14) 0.3537(9) 0.7087(8) 0.072(2) Uani 1 1 d . U . . .
H322 H 1.090550 0.334302 0.698040 0.086 Uiso 1 1 calc R U . . .
C401 C 0.6263(10) 0.5397(5) 0.4407(6) 0.024(3) Uani 1 1 d . . . . .
C402 C 0.5574(10) 0.5508(5) 0.4433(7) 0.027(3) Uani 1 1 d . . . . .
C403 C 0.4902(12) 0.5629(6) 0.4707(10) 0.047(5) Uani 1 1 d . . . . .
C405 C 0.5013(11) 0.6062(5) 0.4942(8) 0.035(4) Uani 1 1 d . . . . .
H40A H 0.446769 0.618480 0.489071 0.042 Uiso 1 1 calc R U . . .
H40B H 0.529718 0.622777 0.472899 0.042 Uiso 1 1 calc R U . . .
C406 C 0.5526(14) 0.6059(6) 0.5583(9) 0.050(5) Uani 1 1 d . . . . .
H40C H 0.518891 0.614942 0.581744 0.060 Uiso 1 1 calc R U . . .
H40D H 0.601170 0.623800 0.565757 0.060 Uiso 1 1 calc R U . . .
C407 C 0.5796(11) 0.5611(5) 0.5715(7) 0.033(4) Uani 1 1 d . . . . .
H407 H 0.628389 0.556276 0.558621 0.039 Uiso 1 1 calc R U . . .
C408 C 0.5001(9) 0.5383(5) 0.5266(7) 0.031(4) Uani 1 1 d . . . . .
C409 C 0.4216(10) 0.5426(5) 0.5423(8) 0.033(4) Uani 1 1 d . . . . .
H40E H 0.401978 0.570652 0.536024 0.050 Uiso 1 1 calc R U . . .
H40F H 0.433031 0.535596 0.582493 0.050 Uiso 1 1 calc R U . . .
H40G H 0.379313 0.524432 0.518632 0.050 Uiso 1 1 calc R U . . .
C410 C 0.5246(11) 0.4924(5) 0.5258(8) 0.037(4) Uani 1 1 d . . . . .
H41A H 0.572424 0.490215 0.511843 0.044 Uiso 1 1 calc R U . . .
H41B H 0.478221 0.477386 0.499226 0.044 Uiso 1 1 calc R U . . .
C411 C 0.5477(11) 0.4722(5) 0.5884(7) 0.035(4) Uani 1 1 d . . . . .
H41C H 0.498154 0.470748 0.600496 0.042 Uiso 1 1 calc R U . . .
H41D H 0.568812 0.444417 0.587548 0.042 Uiso 1 1 calc R U . . .
C412 C 0.6157(12) 0.4992(6) 0.6315(8) 0.042(4) Uani 1 1 d . . . . .
H412 H 0.666032 0.496508 0.619646 0.051 Uiso 1 1 calc R U . . .
C413 C 0.6010(12) 0.5448(6) 0.6341(8) 0.042(4) Uani 1 1 d . . . . .
H413 H 0.552595 0.549182 0.647564 0.051 Uiso 1 1 calc R U . . .
C414 C 0.6703(12) 0.5674(7) 0.6702(8) 0.047(5) Uani 1 1 d . . . . .
H41E H 0.654938 0.596223 0.671601 0.056 Uiso 1 1 calc R U . . .
H41F H 0.717016 0.565987 0.655037 0.056 Uiso 1 1 calc R U . . .
C415 C 0.6951(17) 0.5486(7) 0.7307(10) 0.064(6) Uani 1 1 d . . . . .
H41G H 0.745504 0.562418 0.754721 0.077 Uiso 1 1 calc R U . . .
H41H H 0.650856 0.554496 0.747248 0.077 Uiso 1 1 calc R U . . .
C416 C 0.7098(12) 0.5064(7) 0.7342(7) 0.0561(19) Uani 1 1 d . U . . .
C417 C 0.6385(14) 0.4756(7) 0.6951(10) 0.0560(19) Uani 1 1 d . U . . .
C418 C 0.5619(14) 0.4812(7) 0.7173(10) 0.055(2) Uani 1 1 d . U . . .
H41I H 0.580275 0.493613 0.755124 0.083 Uiso 1 1 calc R U . . .
H41J H 0.537381 0.454696 0.719431 0.083 Uiso 1 1 calc R U . . .
H41K H 0.520930 0.498669 0.690961 0.083 Uiso 1 1 calc R U . . .
C419 C 0.6645(14) 0.4337(7) 0.6940(9) 0.0565(19) Uani 1 1 d . U . . .
H41L H 0.690826 0.431113 0.664069 0.068 Uiso 1 1 calc R U . . .
H41M H 0.614620 0.416462 0.682681 0.068 Uiso 1 1 calc R U . . .
C420 C 0.7286(14) 0.4153(7) 0.7538(9) 0.0571(19) Uani 1 1 d . U . . .
H42A H 0.695201 0.403446 0.775829 0.069 Uiso 1 1 calc R U . . .
H42B H 0.759578 0.392897 0.743763 0.069 Uiso 1 1 calc R U . . .
C421 C 0.7840(13) 0.4409(7) 0.7888(8) 0.0575(19) Uani 1 1 d . U . . .
C422 C 0.7802(11) 0.4863(7) 0.7783(7) 0.0567(19) Uani 1 1 d . U . . .
H422 H 0.824353 0.502683 0.800477 0.068 Uiso 1 1 calc R U . . .
C501 C 0.4458(9) 0.4680(6) 0.3403(7) 0.0314(16) Uani 1 1 d . U . . .
C502 C 0.3704(10) 0.4589(5) 0.3208(7) 0.0323(15) Uani 1 1 d . U . . .
C503 C 0.2841(10) 0.4479(5) 0.3227(8) 0.0331(13) Uani 1 1 d . U . . .
C505 C 0.2428(10) 0.4828(6) 0.3400(8) 0.0336(14) Uani 1 1 d . U . . .
H50A H 0.188057 0.487331 0.311355 0.040 Uiso 1 1 calc R U . . .
H50B H 0.276101 0.507586 0.342502 0.040 Uiso 1 1 calc R U . . .
C506 C 0.2333(10) 0.4736(6) 0.3968(7) 0.0345(15) Uani 1 1 d . U . . .
H50C H 0.247020 0.497377 0.422419 0.041 Uiso 1 1 calc R U . . .
H50D H 0.176839 0.464346 0.392935 0.041 Uiso 1 1 calc R U . . .
C507 C 0.2946(10) 0.4404(6) 0.4174(8) 0.0346(14) Uani 1 1 d . U . . .
H507 H 0.351027 0.452355 0.427415 0.042 Uiso 1 1 calc R U . . .
C508 C 0.2801(10) 0.4120(6) 0.3623(8) 0.0344(14) Uani 1 1 d . U . . .
C509 C 0.1949(10) 0.3937(6) 0.3403(8) 0.037(2) Uani 1 1 d . U . . .
H50E H 0.180548 0.388692 0.299333 0.056 Uiso 1 1 calc R U . . .
H50F H 0.154916 0.412414 0.347316 0.056 Uiso 1 1 calc R U . . .
H50G H 0.193933 0.368035 0.359963 0.056 Uiso 1 1 calc R U . . .
C510 C 0.3539(11) 0.3805(5) 0.3784(8) 0.033(4) Uani 1 1 d . . . . .
H51A H 0.349145 0.362762 0.345311 0.039 Uiso 1 1 calc R U . . .
H51B H 0.406738 0.395349 0.387451 0.039 Uiso 1 1 calc R U . . .
C511 C 0.3541(11) 0.3549(5) 0.4287(7) 0.034(4) Uani 1 1 d . . . . .
H51C H 0.402477 0.336687 0.438336 0.041 Uiso 1 1 calc R U . . .
H51D H 0.304192 0.337633 0.417507 0.041 Uiso 1 1 calc R U . . .
C512 C 0.3562(9) 0.3793(5) 0.4832(7) 0.026(3) Uani 1 1 d . . . . .
H512 H 0.409649 0.394400 0.494837 0.031 Uiso 1 1 calc R U . . .
C513 C 0.2909(10) 0.4107(5) 0.4710(7) 0.033(4) Uani 1 1 d . . . . .
H513 H 0.236241 0.396801 0.459450 0.039 Uiso 1 1 calc R U . . .
C514 C 0.2980(10) 0.4369(6) 0.5233(7) 0.036(4) Uani 1 1 d . . . . .
H51E H 0.251932 0.456502 0.514087 0.043 Uiso 1 1 calc R U . . .
H51F H 0.350120 0.452333 0.533784 0.043 Uiso 1 1 calc R U . . .
C515 C 0.2958(13) 0.4097(7) 0.5758(9) 0.052(5) Uani 1 1 d . . . . .
H51G H 0.308934 0.426647 0.610523 0.063 Uiso 1 1 calc R U . . .
H51H H 0.239826 0.398456 0.568410 0.063 Uiso 1 1 calc R U . . .
C516 C 0.3567(11) 0.3759(6) 0.5850(9) 0.0496(18) Uani 1 1 d . U . . .
C517 C 0.3613(13) 0.3481(6) 0.5353(9) 0.0494(18) Uani 1 1 d . U . . .
C518 C 0.2825(13) 0.3197(7) 0.5227(9) 0.051(2) Uani 1 1 d . U . . .
H51I H 0.285025 0.304448 0.557032 0.076 Uiso 1 1 calc R U . . .
H51J H 0.281285 0.300826 0.491947 0.076 Uiso 1 1 calc R U . . .
H51K H 0.232641 0.336404 0.511188 0.076 Uiso 1 1 calc R U . . .
C519 C 0.4378(13) 0.3250(7) 0.5523(9) 0.0497(18) Uani 1 1 d . U . . .
H51L H 0.483211 0.342738 0.550147 0.060 Uiso 1 1 calc R U . . .
H51M H 0.432987 0.302406 0.525185 0.060 Uiso 1 1 calc R U . . .
C520 C 0.4609(13) 0.3067(7) 0.6160(9) 0.0503(18) Uani 1 1 d . U . . .
H52A H 0.418642 0.286626 0.617361 0.060 Uiso 1 1 calc R U . . .
H52B H 0.514467 0.292511 0.625683 0.060 Uiso 1 1 calc R U . . .
C521 C 0.4658(10) 0.3394(6) 0.6593(9) 0.0513(18) Uani 1 1 d . U . . .
C522 C 0.4146(11) 0.3713(6) 0.6436(9) 0.0505(18) Uani 1 1 d . U . . .
H522 H 0.415702 0.391597 0.670900 0.061 Uiso 1 1 calc R U . . .
C601 C 0.6932(10) 0.5958(5) 0.3477(7) 0.031(4) Uani 1 1 d . . . . .
C602 C 0.7644(12) 0.6134(6) 0.3560(9) 0.044(5) Uani 1 1 d . . . . .
C603 C 0.8400(11) 0.6408(6) 0.3665(9) 0.047(5) Uani 1 1 d . . . . .
C605 C 0.8391(12) 0.6687(6) 0.4193(8) 0.042(4) Uani 1 1 d . . . . .
H60A H 0.809421 0.655105 0.442499 0.051 Uiso 1 1 calc R U . . .
H60B H 0.895893 0.674794 0.443869 0.051 Uiso 1 1 calc R U . . .
C606 C 0.7937(11) 0.7083(6) 0.3923(8) 0.041(4) Uani 1 1 d . . . . .
H60C H 0.830669 0.732079 0.402770 0.049 Uiso 1 1 calc R U . . .
H60D H 0.744619 0.713151 0.404144 0.049 Uiso 1 1 calc R U . . .
C607 C 0.7685(10) 0.6994(5) 0.3265(8) 0.034(4) Uani 1 1 d . . . . .
H607 H 0.715281 0.684185 0.316006 0.041 Uiso 1 1 calc R U . . .
C608 C 0.8345(11) 0.6694(6) 0.3199(8) 0.039(4) Uani 1 1 d . . . . .
C609 C 0.9228(12) 0.6876(6) 0.3278(8) 0.041(4) Uani 1 1 d . . . . .
H60E H 0.918421 0.708950 0.299561 0.061 Uiso 1 1 calc R U . . .
H60F H 0.959206 0.666134 0.322631 0.061 Uiso 1 1 calc R U . . .
H60G H 0.945537 0.698998 0.366127 0.061 Uiso 1 1 calc R U . . .
C610 C 0.7992(11) 0.6524(6) 0.2574(8) 0.041(4) Uani 1 1 d . . . . .
H61A H 0.837900 0.632297 0.250701 0.049 Uiso 1 1 calc R U . . .
H61B H 0.745971 0.638685 0.252270 0.049 Uiso 1 1 calc R U . . .
C611 C 0.7867(11) 0.6875(6) 0.2140(8) 0.041(4) Uani 1 1 d . . . . .
H61C H 0.841167 0.698987 0.216877 0.049 Uiso 1 1 calc R U . . .
H61D H 0.762672 0.676318 0.175156 0.049 Uiso 1 1 calc R U . . .
C612 C 0.7320(13) 0.7213(6) 0.2218(9) 0.049(5) Uani 1 1 d . . . . .
H612 H 0.677236 0.708006 0.214930 0.059 Uiso 1 1 calc R U . . .
C613 C 0.7544(9) 0.7379(5) 0.2838(7) 0.027(3) Uani 1 1 d . . . . .
H613 H 0.808200 0.752394 0.292562 0.033 Uiso 1 1 calc R U . . .
C614 C 0.6936(16) 0.7671(7) 0.2930(10) 0.059(6) Uani 1 1 d . . . . .
H61E H 0.716442 0.779097 0.331393 0.071 Uiso 1 1 calc R U . . .
H61F H 0.642785 0.752261 0.291537 0.071 Uiso 1 1 calc R U . . .
C615 C 0.6707(13) 0.8026(7) 0.2469(10) 0.057(6) Uani 1 1 d . . . . .
H61G H 0.621263 0.816877 0.249399 0.068 Uiso 1 1 calc R U . . .
H61H H 0.716565 0.822286 0.255998 0.068 Uiso 1 1 calc R U . . .
C616 C 0.6550(14) 0.7882(6) 0.1898(10) 0.060(2) Uani 1 1 d . U . . .
C617 C 0.7137(15) 0.7565(7) 0.1772(10) 0.060(2) Uani 1 1 d . U . . .
C618 C 0.7948(15) 0.7799(7) 0.1817(10) 0.059(3) Uani 1 1 d . U . . .
H61I H 0.781449 0.804335 0.158049 0.089 Uiso 1 1 calc R U . . .
H61J H 0.831176 0.762522 0.168383 0.089 Uiso 1 1 calc R U . . .
H61K H 0.822554 0.787601 0.221354 0.089 Uiso 1 1 calc R U . . .
C619 C 0.6779(15) 0.7377(8) 0.1183(10) 0.060(2) Uani 1 1 d . U . . .
H61L H 0.721861 0.722504 0.109178 0.073 Uiso 1 1 calc R U . . .
H61M H 0.634550 0.718126 0.118961 0.073 Uiso 1 1 calc R U . . .
C620 C 0.6412(15) 0.7686(7) 0.0712(10) 0.061(2) Uani 1 1 d . U . . .
H62A H 0.613387 0.754012 0.035342 0.073 Uiso 1 1 calc R U . . .
H62B H 0.686395 0.784789 0.065296 0.073 Uiso 1 1 calc R U . . .
C621 C 0.5731(14) 0.8003(6) 0.0856(10) 0.062(2) Uani 1 1 d . U . . .
C622 C 0.5910(14) 0.8025(6) 0.1485(10) 0.061(2) Uani 1 1 d . U . . .
H622 H 0.550901 0.816145 0.160608 0.073 Uiso 1 1 calc R U . . .
C701 C 0.4655(10) 0.5581(5) 0.2704(7) 0.0293(16) Uani 1 1 d . U . . .
C702 C 0.4758(10) 0.5955(5) 0.2931(7) 0.0301(14) Uani 1 1 d . U . . .
C703 C 0.4617(10) 0.6357(5) 0.3122(7) 0.0313(12) Uani 1 1 d D U . . .
C705 C 0.3779(10) 0.6355(5) 0.3234(7) 0.0325(14) Uani 1 1 d . U . . .
H70A H 0.365424 0.607830 0.333633 0.039 Uiso 1 1 calc R U . . .
H70B H 0.380307 0.653781 0.355522 0.039 Uiso 1 1 calc R U . . .
C706 C 0.3099(11) 0.6497(5) 0.2694(7) 0.0330(14) Uani 1 1 d . U . . .
H70C H 0.281744 0.674133 0.277161 0.040 Uiso 1 1 calc R U . . .
H70D H 0.268691 0.628116 0.254265 0.040 Uiso 1 1 calc R U . . .
C707 C 0.3594(10) 0.6596(5) 0.2264(7) 0.0327(14) Uani 1 1 d . U . . .
H707 H 0.363495 0.632302 0.209989 0.039 Uiso 1 1 calc R U . . .
C708 C 0.4461(11) 0.6681(5) 0.2600(7) 0.0324(13) Uani 1 1 d . U . . .
C709 C 0.4577(11) 0.7120(5) 0.2868(8) 0.035(2) Uani 1 1 d . U . . .
H70E H 0.449496 0.711105 0.324040 0.053 Uiso 1 1 calc R U . . .
H70F H 0.417420 0.730383 0.261630 0.053 Uiso 1 1 calc R U . . .
H70G H 0.513448 0.721653 0.291223 0.053 Uiso 1 1 calc R U . . .
C710 C 0.5035(11) 0.6666(5) 0.2237(8) 0.036(4) Uani 1 1 d . . . . .
H71A H 0.559373 0.675152 0.247263 0.044 Uiso 1 1 calc R U . . .
H71B H 0.507009 0.638400 0.211350 0.044 Uiso 1 1 calc R U . . .
C711 C 0.4745(12) 0.6935(6) 0.1721(8) 0.040(4) Uani 1 1 d . . . . .
H71C H 0.508119 0.687754 0.147224 0.048 Uiso 1 1 calc R U . . .
H71D H 0.484477 0.722054 0.184638 0.048 Uiso 1 1 calc R U . . .
C712 C 0.3791(11) 0.6885(6) 0.1354(9) 0.041(4) Uani 1 1 d . . . . .
H712 H 0.375331 0.661272 0.117202 0.049 Uiso 1 1 calc R U . . .
C713 C 0.3271(13) 0.6850(6) 0.1746(11) 0.054(5) Uani 1 1 d . . . . .
H713 H 0.322464 0.713056 0.188469 0.065 Uiso 1 1 calc R U . . .
C714 C 0.2373(11) 0.6734(6) 0.1334(9) 0.043(4) Uani 1 1 d . . . . .
H71E H 0.239259 0.645580 0.119111 0.051 Uiso 1 1 calc R U . . .
H71F H 0.199164 0.673128 0.156083 0.051 Uiso 1 1 calc R U . . .
C715 C 0.2034(16) 0.6997(8) 0.0852(11) 0.068(7) Uani 1 1 d . . . . .
H71G H 0.188151 0.725715 0.098996 0.081 Uiso 1 1 calc R U . . .
H71H H 0.152204 0.687293 0.059873 0.081 Uiso 1 1 calc R U . . .
C716 C 0.2630(15) 0.7091(5) 0.0484(10) 0.063(2) Uani 1 1 d . U . . .
C717 C 0.3514(16) 0.7188(8) 0.0849(10) 0.063(2) Uani 1 1 d . U . . .
C718 C 0.3585(16) 0.7651(7) 0.1103(10) 0.063(3) Uani 1 1 d . U . . .
H71I H 0.312384 0.770326 0.124642 0.095 Uiso 1 1 calc R U . . .
H71J H 0.356749 0.784507 0.080083 0.095 Uiso 1 1 calc R U . . .
H71K H 0.410472 0.768143 0.141441 0.095 Uiso 1 1 calc R U . . .
C719 C 0.4111(16) 0.7145(8) 0.0464(10) 0.063(2) Uani 1 1 d . U . . .
H71L H 0.423647 0.685504 0.043119 0.076 Uiso 1 1 calc R U . . .
H71M H 0.463594 0.728665 0.065396 0.076 Uiso 1 1 calc R U . . .
C720 C 0.3677(15) 0.7340(8) -0.0192(10) 0.064(2) Uani 1 1 d . U . . .
H72A H 0.364199 0.763823 -0.016028 0.077 Uiso 1 1 calc R U . . .
H72B H 0.403790 0.728246 -0.042418 0.077 Uiso 1 1 calc R U . . .
C721 C 0.2895(15) 0.7190(5) -0.0473(10) 0.064(2) Uani 1 1 d D U . . .
C722 C 0.2298(15) 0.7076(5) -0.0091(10) 0.064(2) Uani 1 1 d D U . . .
H722 H 0.173970 0.700175 -0.026750 0.077 Uiso 1 1 calc R U . . .
C801 C 0.4580(11) 0.4648(6) 0.1739(8) 0.0379(16) Uani 1 1 d . U . . .
C802 C 0.3847(11) 0.4811(6) 0.1638(8) 0.0386(14) Uani 1 1 d . U . . .
C803 C 0.3009(11) 0.4926(6) 0.1495(8) 0.0399(11) Uani 1 1 d . U . . .
C805 C 0.2451(12) 0.4520(6) 0.1228(8) 0.0413(13) Uani 1 1 d . U . . .
H80A H 0.277177 0.426921 0.135542 0.050 Uiso 1 1 calc R U . . .
H80B H 0.194861 0.450987 0.134311 0.050 Uiso 1 1 calc R U . . .
C806 C 0.2220(12) 0.4579(6) 0.0553(8) 0.0431(13) Uani 1 1 d . U . . .
H80C H 0.239967 0.434224 0.037811 0.052 Uiso 1 1 calc R U . . .
H80D H 0.161976 0.461547 0.037396 0.052 Uiso 1 1 calc R U . . .
C807 C 0.2693(12) 0.4966(6) 0.0485(8) 0.0445(12) Uani 1 1 d . U . . .
H807 H 0.327349 0.487249 0.056186 0.053 Uiso 1 1 calc R U . . .
C808 C 0.2731(12) 0.5244(6) 0.0989(8) 0.0425(11) Uani 1 1 d . U . . .
C809 C 0.1840(11) 0.5412(6) 0.0960(8) 0.040(2) Uani 1 1 d . U . . .
H80E H 0.143424 0.519396 0.084057 0.061 Uiso 1 1 calc R U . . .
H80F H 0.168488 0.563489 0.068531 0.061 Uiso 1 1 calc R U . . .
H80G H 0.185759 0.551034 0.133638 0.061 Uiso 1 1 calc R U . . .
C810 C 0.3309(12) 0.5597(6) 0.0993(8) 0.0440(13) Uani 1 1 d . U . . .
H81A H 0.330798 0.578403 0.130548 0.053 Uiso 1 1 calc R U . . .
H81B H 0.387505 0.549011 0.108020 0.053 Uiso 1 1 calc R U . . .
C811 C 0.3106(13) 0.5831(6) 0.0461(8) 0.0464(13) Uani 1 1 d . U . . .
H81C H 0.354219 0.603472 0.049448 0.056 Uiso 1 1 calc R U . . .
H81D H 0.258292 0.597813 0.040564 0.056 Uiso 1 1 calc R U . . .
C812 C 0.3016(13) 0.5559(7) -0.0077(9) 0.0490(12) Uani 1 1 d . U . . .
H812 H 0.358027 0.544300 0.000222 0.059 Uiso 1 1 calc R U . . .
C813 C 0.2448(13) 0.5165(7) -0.0136(9) 0.0478(12) Uani 1 1 d . U . . .
H813 H 0.186420 0.525950 -0.023623 0.057 Uiso 1 1 calc R U . . .
C814 C 0.2488(13) 0.4884(7) -0.0561(9) 0.0499(13) Uani 1 1 d . U . . .
H81E H 0.213297 0.464741 -0.056100 0.060 Uiso 1 1 calc R U . . .
H81F H 0.306025 0.478688 -0.047906 0.060 Uiso 1 1 calc R U . . .
C815 C 0.2172(13) 0.5111(7) -0.1193(9) 0.0521(14) Uani 1 1 d . U . . .
H81G H 0.224177 0.492807 -0.148995 0.063 Uiso 1 1 calc R U . . .
H81H H 0.158209 0.518356 -0.129407 0.063 Uiso 1 1 calc R U . . .
C816 C 0.2721(11) 0.5515(7) -0.1152(9) 0.0542(13) Uani 1 1 d . U . . .
C817 C 0.2854(13) 0.5779(7) -0.0672(9) 0.0532(12) Uani 1 1 d . U . . .
C818 C 0.1972(13) 0.6003(7) -0.0805(9) 0.054(2) Uani 1 1 d . U . . .
H81I H 0.157361 0.581522 -0.073448 0.081 Uiso 1 1 calc R U . . .
H81J H 0.177702 0.608969 -0.120382 0.081 Uiso 1 1 calc R U . . .
H81K H 0.203157 0.624035 -0.055768 0.081 Uiso 1 1 calc R U . . .
C819 C 0.3452(14) 0.6105(7) -0.0645(10) 0.0560(14) Uani 1 1 d . U . . .
H81L H 0.328534 0.634639 -0.047222 0.067 Uiso 1 1 calc R U . . .
H81M H 0.399591 0.601731 -0.038818 0.067 Uiso 1 1 calc R U . . .
C820 C 0.3541(15) 0.6220(7) -0.1172(10) 0.0578(15) Uani 1 1 d . U . . .
H82A H 0.406765 0.636866 -0.108617 0.069 Uiso 1 1 calc R U . . .
H82B H 0.309665 0.641612 -0.135132 0.069 Uiso 1 1 calc R U . . .
C821 C 0.3530(12) 0.5913(7) -0.1601(9) 0.0584(14) Uani 1 1 d . U . . .
C822 C 0.3120(11) 0.5590(7) -0.1554(9) 0.0568(14) Uani 1 1 d . U . . .
H822 H 0.308760 0.538119 -0.182332 0.068 Uiso 1 1 calc R U . . .
C901 C 0.6985(13) 0.4550(6) 0.1796(9) 0.047(5) Uani 1 1 d . . . . .
C902 C 0.6396(10) 0.4303(5) 0.1468(7) 0.029(4) Uani 1 1 d . . . . .
C903 C 0.5867(11) 0.4078(6) 0.0961(9) 0.044(5) Uani 1 1 d . . . . .
C905 C 0.6374(13) 0.3718(6) 0.0798(9) 0.046(5) Uani 1 1 d . . . . .
H90A H 0.681562 0.362469 0.114084 0.055 Uiso 1 1 calc R U . . .
H90B H 0.600383 0.348652 0.064131 0.055 Uiso 1 1 calc R U . . .
C906 C 0.6739(13) 0.3869(7) 0.0366(9) 0.051(5) Uani 1 1 d . . . . .
H90C H 0.649824 0.372478 0.000032 0.061 Uiso 1 1 calc R U . . .
H90D H 0.734189 0.382715 0.049790 0.061 Uiso 1 1 calc R U . . .
C907 C 0.6519(13) 0.4359(6) 0.0287(8) 0.046(5) Uani 1 1 d . . . . .
H907 H 0.692813 0.450707 0.060565 0.055 Uiso 1 1 calc R U . . .
C908 C 0.5664(12) 0.4343(6) 0.0423(8) 0.040(4) Uani 1 1 d . . . . .
C909 C 0.4932(12) 0.4151(6) -0.0044(8) 0.046(5) Uani 1 1 d . . . . .
H90E H 0.441744 0.421925 0.002732 0.069 Uiso 1 1 calc R U . . .
H90F H 0.499870 0.385674 -0.003915 0.069 Uiso 1 1 calc R U . . .
H90G H 0.491503 0.425709 -0.041664 0.069 Uiso 1 1 calc R U . . .
C910 C 0.5423(11) 0.4810(5) 0.0474(7) 0.031(4) Uani 1 1 d . . . . .
H91A H 0.488457 0.481977 0.054135 0.037 Uiso 1 1 calc R U . . .
H91B H 0.583740 0.493174 0.080929 0.037 Uiso 1 1 calc R U . . .
C911 C 0.5368(15) 0.5072(7) -0.0060(10) 0.057(6) Uani 1 1 d . . . . .
H91C H 0.530612 0.536156 0.002165 0.069 Uiso 1 1 calc R U . . .
H91D H 0.488520 0.498932 -0.038377 0.069 Uiso 1 1 calc R U . . .
C912 C 0.6249(16) 0.5002(8) -0.0225(10) 0.060(6) Uani 1 1 d . . . . .
H912 H 0.670230 0.513273 0.008472 0.072 Uiso 1 1 calc R U . . .
C913 C 0.6495(11) 0.4556(5) -0.0247(7) 0.035(4) Uani 1 1 d . . . . .
H913 H 0.606754 0.441967 -0.056795 0.042 Uiso 1 1 calc R U . . .
C914 C 0.7305(13) 0.4516(7) -0.0341(10) 0.056(6) Uani 1 1 d . . . . .
H91E H 0.743501 0.422537 -0.035671 0.067 Uiso 1 1 calc R U . . .
H91F H 0.773604 0.463708 -0.001371 0.067 Uiso 1 1 calc R U . . .
C915 C 0.7331(18) 0.4736(10) -0.0926(12) 0.083(8) Uani 1 1 d . . . . .
H91G H 0.699410 0.458163 -0.126244 0.099 Uiso 1 1 calc R U . . .
H91H H 0.790403 0.474725 -0.093481 0.099 Uiso 1 1 calc R U . . .
C916 C 0.6951(19) 0.5208(10) -0.0933(9) 0.090(3) Uani 1 1 d . U . . .
C917 C 0.617(2) 0.5253(10) -0.0806(14) 0.090(3) Uani 1 1 d . U . . .
C918 C 0.560(2) 0.5079(10) -0.1320(13) 0.092(3) Uani 1 1 d . U . . .
H91I H 0.588498 0.503603 -0.159976 0.138 Uiso 1 1 calc R U . . .
H91J H 0.513591 0.526485 -0.147853 0.138 Uiso 1 1 calc R U . . .
H91K H 0.539274 0.481984 -0.123014 0.138 Uiso 1 1 calc R U . . .
C919 C 0.602(2) 0.5688(9) -0.0724(14) 0.090(3) Uani 1 1 d . U . . .
H91L H 0.630580 0.575692 -0.032000 0.108 Uiso 1 1 calc R U . . .
H91M H 0.542633 0.572961 -0.079923 0.108 Uiso 1 1 calc R U . . .
C920 C 0.634(2) 0.6004(10) -0.1125(14) 0.091(3) Uani 1 1 d . U . . .
H92A H 0.593329 0.600503 -0.151267 0.109 Uiso 1 1 calc R U . . .
H92B H 0.635825 0.628107 -0.096759 0.109 Uiso 1 1 calc R U . . .
C921 C 0.704(2) 0.5914(10) -0.1154(11) 0.091(3) Uani 1 1 d . U . . .
C922 C 0.730(2) 0.5504(9) -0.1066(8) 0.090(3) Uani 1 1 d . U . . .
H922 H 0.781682 0.544744 -0.111623 0.108 Uiso 1 1 calc R U . . .
C924 C 0.8289(11) 0.5195(5) 0.2847(8) 0.034(4) Uani 1 1 d . . . . .
C925 C 0.8944(12) 0.5109(7) 0.2713(8) 0.049(5) Uani 1 1 d . . . . .
C926 C 0.9825(10) 0.5175(6) 0.2709(8) 0.038(4) Uani 1 1 d . . . . .
C928 C 1.0336(10) 0.5444(6) 0.3200(8) 0.043(5) Uani 1 1 d . . . . .
H92C H 1.082461 0.529383 0.343838 0.051 Uiso 1 1 calc R U . . .
H92D H 1.000194 0.552500 0.344173 0.051 Uiso 1 1 calc R U . . .
C929 C 1.0609(12) 0.5827(7) 0.2933(9) 0.049(5) Uani 1 1 d . . . . .
H92E H 1.059338 0.607378 0.315616 0.059 Uiso 1 1 calc R U . . .
H92F H 1.116936 0.579333 0.290754 0.059 Uiso 1 1 calc R U . . .
C930 C 0.9957(12) 0.5845(7) 0.2338(10) 0.051(5) Uani 1 1 d . . . . .
H930 H 0.943175 0.593145 0.239677 0.061 Uiso 1 1 calc R U . . .
C931 C 0.9833(10) 0.5401(5) 0.2138(8) 0.035(4) Uani 1 1 d . . . . .
C932 C 1.0627(18) 0.5232(9) 0.2007(14) 0.086(10) Uani 1 1 d . . . . .
H93A H 1.065172 0.534844 0.164958 0.129 Uiso 1 1 calc R U . . .
H93B H 1.059241 0.493615 0.197281 0.129 Uiso 1 1 calc R U . . .
H93C H 1.112301 0.530689 0.231746 0.129 Uiso 1 1 calc R U . . .
C933 C 0.9036(12) 0.5384(6) 0.1569(8) 0.044(4) Uani 1 1 d . . . . .
H93D H 0.898455 0.510636 0.140919 0.052 Uiso 1 1 calc R U . . .
H93E H 0.853682 0.543959 0.167398 0.052 Uiso 1 1 calc R U . . .
C934 C 0.9072(15) 0.5662(7) 0.1143(13) 0.071(7) Uani 1 1 d . . . . .
H93F H 0.951881 0.557520 0.099680 0.085 Uiso 1 1 calc R U . . .
H93G H 0.854945 0.564145 0.082357 0.085 Uiso 1 1 calc R U . . .
C935 C 0.9200(13) 0.6072(6) 0.1295(9) 0.051(5) Uani 1 1 d . . . . .
H935 H 0.873285 0.615759 0.142851 0.061 Uiso 1 1 calc R U . . .
C936 C 1.0092(12) 0.6141(7) 0.1862(10) 0.053(5) Uani 1 1 d . . . . .
H936 H 1.058388 0.605568 0.175700 0.064 Uiso 1 1 calc R U . . .
C937 C 1.0169(14) 0.6564(9) 0.2050(12) 0.078(9) Uani 1 1 d . . . . .
H93H H 1.069342 0.659491 0.236498 0.094 Uiso 1 1 calc R U . . .
H93I H 0.971618 0.662582 0.220324 0.094 Uiso 1 1 calc R U . . .
C938 C 1.015(2) 0.6893(9) 0.1562(14) 0.097(10) Uani 1 1 d . . . . .
H93J H 1.065113 0.685982 0.145168 0.117 Uiso 1 1 calc R U . . .
H93K H 1.016403 0.716790 0.172437 0.117 Uiso 1 1 calc R U . . .
C939 C 0.9352(13) 0.6859(8) 0.0997(9) 0.067(2) Uani 1 1 d . U . . .
C940 C 0.9248(16) 0.6392(8) 0.0828(11) 0.067(2) Uani 1 1 d . U . . .
C941 C 0.9874(16) 0.6280(8) 0.0561(11) 0.067(3) Uani 1 1 d . U . . .
H94A H 0.977989 0.600066 0.042204 0.101 Uiso 1 1 calc R U . . .
H94B H 1.042354 0.630194 0.084277 0.101 Uiso 1 1 calc R U . . .
H94C H 0.983315 0.646249 0.024221 0.101 Uiso 1 1 calc R U . . .
C942 C 0.8327(16) 0.6421(8) 0.0348(11) 0.068(2) Uani 1 1 d . U . . .
H94D H 0.825649 0.618848 0.008552 0.081 Uiso 1 1 calc R U . . .
H94E H 0.790918 0.639617 0.054346 0.081 Uiso 1 1 calc R U . . .
C943 C 0.8173(17) 0.6781(8) 0.0024(11) 0.068(2) Uani 1 1 d . U . . .
H94F H 0.759123 0.677729 -0.022356 0.081 Uiso 1 1 calc R U . . .
H94G H 0.851862 0.677773 -0.022859 0.081 Uiso 1 1 calc R U . . .
C944 C 0.8334(13) 0.7193(8) 0.0365(9) 0.068(2) Uani 1 1 d . U . . .
C945 C 0.9044(14) 0.7180(8) 0.0842(10) 0.067(2) Uani 1 1 d . U . . .
H945 H 0.927291 0.742126 0.103799 0.081 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 0.0033 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C1 Cu1 O12 131.9(5) . . ?
C1 Cu1 C501 101.4(6) . . ?
O12 Cu1 C501 110.2(5) . . ?
C1 Cu1 C101 99.1(6) . . ?
O12 Cu1 C101 106.7(5) . . ?
C501 Cu1 C101 104.3(6) . . ?
C1 Cu1 Cu14 112.7(4) . . ?
O12 Cu1 Cu14 115.1(3) . . ?
C501 Cu1 Cu14 54.8(5) . . ?
C101 Cu1 Cu14 50.0(4) . . ?
C1 Cu1 Cu5 66.8(4) . . ?
O12 Cu1 Cu5 108.1(3) . . ?
C501 Cu1 Cu5 49.9(5) . . ?
C101 Cu1 Cu5 142.4(4) . . ?
Cu14 Cu1 Cu5 101.48(9) . . ?
C1 Cu1 Cu2 56.7(4) . . ?
O12 Cu1 Cu2 109.5(3) . . ?
C501 Cu1 Cu2 139.1(5) . . ?
C101 Cu1 Cu2 54.2(4) . . ?
Cu14 Cu1 Cu2 98.91(9) . . ?
Cu5 Cu1 Cu2 123.51(10) . . ?
C1 Cu1 Cu4 48.1(4) . . ?
O12 Cu1 Cu4 86.5(3) . . ?
C501 Cu1 Cu4 110.1(5) . . ?
C101 Cu1 Cu4 135.9(4) . . ?
Cu14 Cu1 Cu4 156.23(11) . . ?
Cu5 Cu1 Cu4 60.22(8) . . ?
Cu2 Cu1 Cu4 81.76(8) . . ?
C201 Cu2 C102 119.7(7) . . ?
C201 Cu2 C101 153.9(7) . . ?
C102 Cu2 C101 35.5(6) . . ?
C201 Cu2 C1 109.0(7) . . ?
C102 Cu2 C1 131.3(6) . . ?
C101 Cu2 C1 96.2(6) . . ?
C201 Cu2 Cu1 138.1(6) . . ?
C102 Cu2 Cu1 89.1(4) . . ?
C101 Cu2 Cu1 56.3(5) . . ?
C1 Cu2 Cu1 51.0(4) . . ?
C201 Cu2 Cu16 53.8(6) . . ?
C102 Cu2 Cu16 82.7(4) . . ?
C101 Cu2 Cu16 113.3(5) . . ?
C1 Cu2 Cu16 130.7(4) . . ?
Cu1 Cu2 Cu16 168.00(11) . . ?
C201 Cu2 Cu3 47.1(6) . . ?
C102 Cu2 Cu3 164.5(4) . . ?
C101 Cu2 Cu3 154.7(5) . . ?
C1 Cu2 Cu3 62.6(4) . . ?
Cu1 Cu2 Cu3 98.39(9) . . ?
Cu16 Cu2 Cu3 91.71(9) . . ?
C201 Cu2 Cu8 108.8(5) . . ?
C102 Cu2 Cu8 92.6(5) . . ?
C101 Cu2 Cu8 84.9(4) . . ?
C1 Cu2 Cu8 71.2(4) . . ?
Cu1 Cu2 Cu8 98.60(8) . . ?
Cu16 Cu2 Cu8 73.17(8) . . ?
Cu3 Cu2 Cu8 99.67(9) . . ?
C301 Cu3 C201 154.8(7) . . ?
C301 Cu3 C202 127.9(7) . . ?
C201 Cu3 C202 34.4(7) . . ?
C301 Cu3 Cu4 56.2(5) . . ?
C201 Cu3 Cu4 118.8(5) . . ?
C202 Cu3 Cu4 134.2(5) . . ?
C301 Cu3 Cu10 64.9(5) . . ?
C201 Cu3 Cu10 140.2(5) . . ?
C202 Cu3 Cu10 144.6(5) . . ?
Cu4 Cu3 Cu10 81.11(10) . . ?
C301 Cu3 Cu2 134.8(5) . . ?
C201 Cu3 Cu2 45.0(5) . . ?
C202 Cu3 Cu2 77.8(5) . . ?
Cu4 Cu3 Cu2 79.13(9) . . ?
Cu10 Cu3 Cu2 118.42(10) . . ?
C1 Cu4 O11 129.6(6) . . ?
C1 Cu4 C301 111.7(6) . . ?
O11 Cu4 C301 100.9(5) . . ?
C1 Cu4 C401 106.1(5) . . ?
O11 Cu4 C401 100.7(5) . . ?
C301 Cu4 C401 105.4(6) . . ?
C1 Cu4 Cu11 126.7(5) . . ?
O11 Cu4 Cu11 103.2(4) . . ?
C301 Cu4 Cu11 56.2(5) . . ?
C401 Cu4 Cu11 49.5(4) . . ?
C1 Cu4 Cu3 69.8(4) . . ?
O11 Cu4 Cu3 110.4(4) . . ?
C301 Cu4 Cu3 49.1(4) . . ?
C401 Cu4 Cu3 142.4(4) . . ?
Cu11 Cu4 Cu3 101.51(10) . . ?
C1 Cu4 Cu5 65.3(4) . . ?
O11 Cu4 Cu5 106.3(4) . . ?
C301 Cu4 Cu5 145.5(5) . . ?
C401 Cu4 Cu5 49.1(4) . . ?
Cu11 Cu4 Cu5 96.41(11) . . ?
Cu3 Cu4 Cu5 133.79(11) . . ?
C1 Cu4 Cu1 49.5(4) . . ?
O11 Cu4 Cu1 83.2(3) . . ?
C301 Cu4 Cu1 149.3(5) . . ?
C401 Cu4 Cu1 103.6(4) . . ?
Cu11 Cu4 Cu1 152.89(12) . . ?
Cu3 Cu4 Cu1 100.71(10) . . ?
Cu5 Cu4 Cu1 56.72(7) . . ?
C501 Cu5 C401 160.0(7) . . ?
C501 Cu5 C402 134.5(6) . . ?
C401 Cu5 C402 34.8(6) . . ?
C501 Cu5 Cu1 57.4(5) . . ?
C401 Cu5 Cu1 119.9(4) . . ?
C402 Cu5 Cu1 144.5(5) . . ?
C501 Cu5 C1 92.3(6) . . ?
C401 Cu5 C1 98.6(5) . . ?
C402 Cu5 C1 132.6(5) . . ?
Cu1 Cu5 C1 47.9(3) . . ?
C501 Cu5 Cu4 120.3(5) . . ?
C401 Cu5 Cu4 59.8(4) . . ?
C402 Cu5 Cu4 93.7(5) . . ?
Cu1 Cu5 Cu4 63.06(8) . . ?
C1 Cu5 Cu4 46.0(3) . . ?
C501 Cu5 Cu13 46.4(5) . . ?
C401 Cu5 Cu13 148.9(4) . . ?
C402 Cu5 Cu13 124.1(5) . . ?
Cu1 Cu5 Cu13 88.58(8) . . ?
C1 Cu5 Cu13 91.6(3) . . ?
Cu4 Cu5 Cu13 137.49(10) . . ?
C501 Cu5 Cu6 119.2(5) . . ?
C401 Cu5 Cu6 80.9(4) . . ?
C402 Cu5 Cu6 93.6(4) . . ?
Cu1 Cu5 Cu6 107.47(9) . . ?
C1 Cu5 Cu6 61.3(4) . . ?
Cu4 Cu5 Cu6 80.88(8) . . ?
Cu13 Cu5 Cu6 78.41(8) . . ?
C601 Cu6 C701 147.0(7) . . ?
C601 Cu6 C2 118.7(6) . . ?
C701 Cu6 C2 94.2(6) . . ?
C601 Cu6 C702 111.9(6) . . ?
C701 Cu6 C702 35.2(6) . . ?
C2 Cu6 C702 129.3(6) . . ?
C601 Cu6 Cu12 51.7(5) . . ?
C701 Cu6 Cu12 103.2(4) . . ?
C2 Cu6 Cu12 135.1(4) . . ?
C702 Cu6 Cu12 76.4(4) . . ?
C601 Cu6 Cu7 158.8(5) . . ?
C701 Cu6 Cu7 48.0(4) . . ?
C2 Cu6 Cu7 53.1(4) . . ?
C702 Cu6 Cu7 80.2(4) . . ?
Cu12 Cu6 Cu7 149.19(10) . . ?
C601 Cu6 Cu10 48.3(5) . . ?
C701 Cu6 Cu10 164.7(4) . . ?
C2 Cu6 Cu10 70.6(4) . . ?
C702 Cu6 Cu10 160.0(4) . . ?
Cu12 Cu6 Cu10 89.17(9) . . ?
Cu7 Cu6 Cu10 117.77(9) . . ?
C601 Cu6 Cu5 112.6(5) . . ?
C701 Cu6 Cu5 70.2(4) . . ?
C2 Cu6 Cu5 75.8(4) . . ?
C702 Cu6 Cu5 82.8(4) . . ?
Cu12 Cu6 Cu5 71.99(8) . . ?
Cu7 Cu6 Cu5 85.50(8) . . ?
Cu10 Cu6 Cu5 106.09(9) . . ?
C701 Cu7 C2 101.3(6) . . ?
C701 Cu7 C801 136.7(7) . . ?
C2 Cu7 C801 97.5(6) . . ?
C701 Cu7 O21 105.4(6) . . ?
C2 Cu7 O21 104.9(5) . . ?
C801 Cu7 O21 106.9(6) . . ?
C701 Cu7 C802 109.7(7) . . ?
C2 Cu7 C802 127.0(6) . . ?
C801 Cu7 C802 32.6(7) . . ?
O21 Cu7 C802 106.8(5) . . ?
C701 Cu7 Cu8 153.8(5) . . ?
C2 Cu7 Cu8 54.2(4) . . ?
C801 Cu7 Cu8 51.4(5) . . ?
O21 Cu7 Cu8 91.2(3) . . ?
C802 Cu7 Cu8 83.7(5) . . ?
C701 Cu7 Cu13 49.9(5) . . ?
C2 Cu7 Cu13 105.0(4) . . ?
C801 Cu7 Cu13 87.7(5) . . ?
O21 Cu7 Cu13 144.5(3) . . ?
C802 Cu7 Cu13 68.7(4) . . ?
Cu8 Cu7 Cu13 122.04(9) . . ?
C701 Cu7 Cu6 53.9(5) . . ?
C2 Cu7 Cu6 55.4(4) . . ?
C801 Cu7 Cu6 151.6(5) . . ?
O21 Cu7 Cu6 90.2(3) . . ?
C802 Cu7 Cu6 159.9(4) . . ?
Cu8 Cu7 Cu6 107.17(9) . . ?
Cu13 Cu7 Cu6 91.23(9) . . ?
C801 Cu8 C902 116.6(7) . . ?
C801 Cu8 C2 102.9(7) . . ?
C902 Cu8 C2 140.0(6) . . ?
C801 Cu8 C901 151.5(8) . . ?
C902 Cu8 C901 36.5(7) . . ?
C2 Cu8 C901 105.2(7) . . ?
C801 Cu8 Cu7 56.4(5) . . ?
C902 Cu8 Cu7 157.0(5) . . ?
C2 Cu8 Cu7 55.4(4) . . ?
C901 Cu8 Cu7 141.6(6) . . ?
C801 Cu8 Cu15 53.1(5) . . ?
C902 Cu8 Cu15 83.8(4) . . ?
C2 Cu8 Cu15 118.1(4) . . ?
C901 Cu8 Cu15 115.1(6) . . ?
Cu7 Cu8 Cu15 103.18(9) . . ?
C801 Cu8 Cu9 137.4(5) . . ?
C902 Cu8 Cu9 99.4(4) . . ?
C2 Cu8 Cu9 48.9(4) . . ?
C901 Cu8 Cu9 63.5(6) . . ?
Cu7 Cu8 Cu9 81.46(8) . . ?
Cu15 Cu8 Cu9 160.29(11) . . ?
C801 Cu8 Cu2 112.2(5) . . ?
C902 Cu8 Cu2 92.4(5) . . ?
C2 Cu8 Cu2 65.9(4) . . ?
C901 Cu8 Cu2 84.0(5) . . ?
Cu7 Cu8 Cu2 110.53(9) . . ?
Cu15 Cu8 Cu2 73.61(8) . . ?
Cu9 Cu8 Cu2 86.80(8) . . ?
C2 Cu9 O22 123.5(6) . . ?
C2 Cu9 C924 120.5(7) . . ?
O22 Cu9 C924 108.8(6) . . ?
C2 Cu9 C901 98.8(6) . . ?
O22 Cu9 C901 98.9(6) . . ?
C924 Cu9 C901 99.1(7) . . ?
C2 Cu9 Cu17 124.8(4) . . ?
O22 Cu9 Cu17 105.2(4) . . ?
C924 Cu9 Cu17 54.3(5) . . ?
C901 Cu9 Cu17 45.3(5) . . ?
C2 Cu9 Cu10 83.7(5) . . ?
O22 Cu9 Cu10 111.6(4) . . ?
C924 Cu9 Cu10 50.0(5) . . ?
C901 Cu9 Cu10 141.7(5) . . ?
Cu17 Cu9 Cu10 102.48(10) . . ?
C2 Cu9 Cu8 54.9(4) . . ?
O22 Cu9 Cu8 101.8(4) . . ?
C924 Cu9 Cu8 140.1(5) . . ?
C901 Cu9 Cu8 50.5(5) . . ?
Cu17 Cu9 Cu8 93.75(10) . . ?
Cu10 Cu9 Cu8 136.97(11) . . ?
C924 Cu10 C601 151.5(7) . . ?
C924 Cu10 C602 134.1(7) . . ?
C601 Cu10 C602 34.5(7) . . ?
C924 Cu10 Cu9 54.7(5) . . ?
C601 Cu10 Cu9 106.4(4) . . ?
C602 Cu10 Cu9 124.4(5) . . ?
C924 Cu10 C301 100.7(6) . . ?
C601 Cu10 C301 107.6(6) . . ?
C602 Cu10 C301 111.2(7) . . ?
Cu9 Cu10 C301 120.4(4) . . ?
C924 Cu10 Cu3 66.1(5) . . ?
C601 Cu10 Cu3 135.4(5) . . ?
C602 Cu10 Cu3 155.8(6) . . ?
Cu9 Cu10 Cu3 76.64(9) . . ?
C301 Cu10 Cu3 45.1(4) . . ?
C924 Cu10 Cu6 124.5(6) . . ?
C601 Cu10 Cu6 42.7(4) . . ?
C602 Cu10 Cu6 75.7(5) . . ?
Cu9 Cu10 Cu6 69.86(8) . . ?
C301 Cu10 Cu6 108.5(4) . . ?
Cu3 Cu10 Cu6 104.74(10) . . ?
O31 Cu11 C401 108.6(6) . . ?
O31 Cu11 C302 99.2(7) . . ?
C401 Cu11 C302 150.7(7) . . ?
O31 Cu11 C301 133.1(6) . . ?
C401 Cu11 C301 117.9(6) . . ?
C302 Cu11 C301 34.0(6) . . ?
O31 Cu11 Cu4 165.4(5) . . ?
C401 Cu11 Cu4 62.9(4) . . ?
C302 Cu11 Cu4 87.9(5) . . ?
C301 Cu11 Cu4 55.4(4) . . ?
O31 Cu11 Cu12 85.4(5) . . ?
C401 Cu11 Cu12 51.0(4) . . ?
C302 Cu11 Cu12 143.3(5) . . ?
C301 Cu11 Cu12 128.5(4) . . ?
Cu4 Cu11 Cu12 96.50(10) . . ?
C601 Cu12 O704 101.1(5) . . ?
C601 Cu12 C401 108.3(6) . . ?
O704 Cu12 C401 140.3(5) . . ?
C601 Cu12 O32 111.5(6) . . ?
O704 Cu12 O32 90.3(5) . . ?
C401 Cu12 O32 102.6(6) . . ?
C601 Cu12 C402 135.8(6) . . ?
O704 Cu12 C402 109.4(5) . . ?
C401 Cu12 C402 31.9(6) . . ?
O32 Cu12 C402 99.7(6) . . ?
C601 Cu12 Cu6 48.9(5) . . ?
O704 Cu12 Cu6 90.1(3) . . ?
C401 Cu12 Cu6 89.7(4) . . ?
O32 Cu12 Cu6 160.0(4) . . ?
C402 Cu12 Cu6 99.0(4) . . ?
C601 Cu12 Cu11 76.8(4) . . ?
O704 Cu12 Cu11 171.2(3) . . ?
C401 Cu12 Cu11 47.3(4) . . ?
O32 Cu12 Cu11 82.7(4) . . ?
C402 Cu12 Cu11 77.1(4) . . ?
Cu6 Cu12 Cu11 94.73(9) . . ?
C701 Cu13 C501 118.0(7) . . ?
C701 Cu13 C502 150.5(7) . . ?
C501 Cu13 C502 34.5(6) . . ?
C701 Cu13 O804 111.6(6) . . ?
C501 Cu13 O804 130.2(6) . . ?
C502 Cu13 O804 97.2(5) . . ?
C701 Cu13 Cu7 48.8(5) . . ?
C501 Cu13 Cu7 110.7(4) . . ?
C502 Cu13 Cu7 134.9(4) . . ?
O804 Cu13 Cu7 98.2(3) . . ?
C701 Cu13 Cu5 74.1(5) . . ?
C501 Cu13 Cu5 44.5(5) . . ?
C502 Cu13 Cu5 76.8(5) . . ?
O804 Cu13 Cu5 173.6(3) . . ?
Cu7 Cu13 Cu5 87.71(8) . . ?
C701 Cu13 Cu14 133.1(5) . . ?
C501 Cu13 Cu14 44.7(5) . . ?
C502 Cu13 Cu14 44.2(4) . . ?
O804 Cu13 Cu14 96.7(3) . . ?
Cu7 Cu13 Cu14 91.95(7) . . ?
Cu5 Cu13 Cu14 80.68(7) . . ?
O41 Cu14 C101 109.9(7) . . ?
O41 Cu14 C502 98.8(7) . . ?
C101 Cu14 C502 149.1(7) . . ?
O41 Cu14 C501 132.7(6) . . ?
C101 Cu14 C501 115.9(6) . . ?
C502 Cu14 C501 34.0(6) . . ?
O41 Cu14 Cu1 158.4(5) . . ?
C101 Cu14 Cu1 59.4(5) . . ?
C502 Cu14 Cu1 89.7(5) . . ?
C501 Cu14 Cu1 57.0(4) . . ?
O41 Cu14 Cu15 86.5(5) . . ?
C101 Cu14 Cu15 50.1(5) . . ?
C502 Cu14 Cu15 146.4(5) . . ?
C501 Cu14 Cu15 132.6(4) . . ?
Cu1 Cu14 Cu15 97.44(8) . . ?
O41 Cu14 Cu13 114.4(5) . . ?
C101 Cu14 Cu13 125.8(5) . . ?
C502 Cu14 Cu13 44.6(5) . . ?
C501 Cu14 Cu13 42.7(5) . . ?
Cu1 Cu14 Cu13 85.49(8) . . ?
Cu15 Cu14 Cu13 103.10(8) . . ?
C801 Cu15 O904 97.5(6) . . ?
C801 Cu15 C101 111.2(7) . . ?
O904 Cu15 C101 143.2(6) . . ?
C801 Cu15 O42 109.5(7) . . ?
O904 Cu15 O42 89.9(5) . . ?
C101 Cu15 O42 101.2(6) . . ?
C801 Cu15 C102 137.7(7) . . ?
O904 Cu15 C102 109.7(6) . . ?
C101 Cu15 C102 33.8(6) . . ?
O42 Cu15 C102 102.5(6) . . ?
C801 Cu15 Cu8 51.7(5) . . ?
O904 Cu15 Cu8 85.3(3) . . ?
C101 Cu15 Cu8 94.5(4) . . ?
O42 Cu15 Cu8 159.5(5) . . ?
C102 Cu15 Cu8 97.9(4) . . ?
C801 Cu15 Cu14 80.7(5) . . ?
O904 Cu15 Cu14 169.9(4) . . ?
C101 Cu15 Cu14 44.9(4) . . ?
O42 Cu15 Cu14 81.4(4) . . ?
C102 Cu15 Cu14 77.5(4) . . ?
Cu8 Cu15 Cu14 100.99(8) . . ?
C201 Cu16 C901 104.0(8) . . ?
C201 Cu16 O104 103.1(6) . . ?
C901 Cu16 O104 144.2(7) . . ?
C201 Cu16 O52 113.5(9) . . ?
C901 Cu16 O52 99.7(8) . . ?
O104 Cu16 O52 90.5(8) . . ?
C201 Cu16 C902 132.3(6) . . ?
C901 Cu16 C902 34.9(7) . . ?
O104 Cu16 C902 109.6(6) . . ?
O52 Cu16 C902 100.2(8) . . ?
C201 Cu16 Cu2 49.4(5) . . ?
C901 Cu16 Cu2 93.0(5) . . ?
O104 Cu16 Cu2 87.2(3) . . ?
O52 Cu16 Cu2 161.3(7) . . ?
C902 Cu16 Cu2 98.1(4) . . ?
C201 Cu16 Cu17 75.1(5) . . ?
C901 Cu16 Cu17 43.3(6) . . ?
O104 Cu16 Cu17 171.2(4) . . ?
O52 Cu16 Cu17 82.5(7) . . ?
C902 Cu16 Cu17 77.1(4) . . ?
Cu2 Cu16 Cu17 97.76(9) . . ?
C901 Cu17 C925 154.3(8) . . ?
C901 Cu17 O51 108.4(9) . . ?
C925 Cu17 O51 96.3(10) . . ?
C901 Cu17 C924 119.9(7) . . ?
C925 Cu17 C924 36.1(7) . . ?
O51 Cu17 C924 131.7(9) . . ?
C901 Cu17 Cu9 67.0(6) . . ?
C925 Cu17 Cu9 87.5(6) . . ?
O51 Cu17 Cu9 170.3(8) . . ?
C924 Cu17 Cu9 53.7(5) . . ?
C901 Cu17 Cu16 50.0(6) . . ?
C925 Cu17 Cu16 142.1(5) . . ?
O51 Cu17 Cu16 85.9(7) . . ?
C924 Cu17 Cu16 124.7(4) . . ?
Cu9 Cu17 Cu16 96.62(9) . . ?
C13 O11 Cu4 123.1(12) . . ?
C13 O12 Cu1 115.4(10) . . ?
C23 O21 Cu7 136.2(12) . . ?
C23 O22 Cu9 123.0(11) . . ?
C33 O31 Cu11 127.1(15) . . ?
C33 O32 Cu12 119.5(13) . . ?
C43 O41 Cu14 119.0(13) . . ?
C43 O42 Cu15 115.6(15) . . ?
C53 O51 Cu17 123.0(19) . . ?
C53 O52 Cu16 121(2) . . ?
C103 O104 Cu16 125.3(9) . . ?
C103 O104 H104 109.5 . . ?
Cu16 O104 H104 120.5 . . ?
C203 O204 H204 109.5 . . ?
C303 O304 H304 109.5 . . ?
C403 O404 H404 109.5 . . ?
C503 O504 H504 109.5 . . ?
C603 O604 H604 109.5 . . ?
C703 O704 Cu12 123.0(9) . . ?
C703 O704 H704 107(3) . . ?
Cu12 O704 H704 126(3) . . ?
C803 O804 Cu13 111.2(10) . . ?
C803 O804 H804 109.5 . . ?
Cu13 O804 H804 87.4 . . ?
C903 O904 Cu15 125.9(11) . . ?
C903 O904 H904 109.5 . . ?
Cu15 O904 H904 121.6 . . ?
C926 O927 H927 109.5 . . ?
C2 C1 Cu4 137.6(11) . . ?
C2 C1 Cu1 137.2(11) . . ?
Cu4 C1 Cu1 82.4(6) . . ?
C2 C1 Cu2 100.7(10) . . ?
Cu4 C1 Cu2 107.4(7) . . ?
Cu1 C1 Cu2 72.3(5) . . ?
C2 C1 Cu5 109.4(10) . . ?
Cu4 C1 Cu5 68.7(4) . . ?
Cu1 C1 Cu5 65.2(4) . . ?
Cu2 C1 Cu5 137.6(7) . . ?
C1 C2 Cu9 130.6(12) . . ?
C1 C2 Cu8 116.4(10) . . ?
Cu9 C2 Cu8 76.2(6) . . ?
C1 C2 Cu7 124.9(11) . . ?
Cu9 C2 Cu7 104.5(7) . . ?
Cu8 C2 Cu7 70.4(5) . . ?
C1 C2 Cu6 101.1(10) . . ?
Cu9 C2 Cu6 95.3(6) . . ?
Cu8 C2 Cu6 137.2(8) . . ?
Cu7 C2 Cu6 71.5(5) . . ?
O11 C13 O12 131.6(16) . . ?
O11 C13 C14 120.3(16) . . ?
O12 C13 C14 108.0(15) . . ?
F17 C14 F16 107.6(18) . . ?
F17 C14 F15 106.9(18) . . ?
F16 C14 F15 102.6(16) . . ?
F17 C14 C13 115.3(16) . . ?
F16 C14 C13 113.1(17) . . ?
F15 C14 C13 110.4(16) . . ?
O21 C23 O22 126.0(17) . . ?
O21 C23 C24 117.9(17) . . ?
O22 C23 C24 116.1(16) . . ?
F25 C24 F27 109.1(19) . . ?
F25 C24 F26 108.8(18) . . ?
F27 C24 F26 104.8(17) . . ?
F25 C24 C23 114.0(17) . . ?
F27 C24 C23 109.3(17) . . ?
F26 C24 C23 110.5(17) . . ?
O31 C33 O32 125.0(19) . . ?
O31 C33 C34 116(2) . . ?
O32 C33 C34 119(2) . . ?
F36 C34 F37 109(2) . . ?
F36 C34 F35 102.4(19) . . ?
F37 C34 F35 102.6(18) . . ?
F36 C34 C33 115(2) . . ?
F37 C34 C33 112(2) . . ?
F35 C34 C33 114(2) . . ?
O42 C43 O41 136(2) . . ?
O42 C43 C44 116(2) . . ?
O41 C43 C44 107.6(19) . . ?
F47 C44 F45 106(2) . . ?
F47 C44 F46 111(2) . . ?
F45 C44 F46 105.2(19) . . ?
F47 C44 C43 112(2) . . ?
F45 C44 C43 112(2) . . ?
F46 C44 C43 110(2) . . ?
O52 C53 O51 127(3) . . ?
O52 C53 C54 113.1(18) . . ?
O51 C53 C54 119.3(18) . . ?
F57 C54 F56 96.2(17) . . ?
F57 C54 F55 96.1(17) . . ?
F56 C54 F55 96.2(17) . . ?
F57 C54 C53 120.8(13) . . ?
F56 C54 C53 120.8(13) . . ?
F55 C54 C53 120.8(13) . . ?
C102 C101 Cu14 156.3(14) . . ?
C102 C101 Cu15 80.1(11) . . ?
Cu14 C101 Cu15 85.0(6) . . ?
C102 C101 Cu2 70.8(10) . . ?
Cu14 C101 Cu2 129.7(8) . . ?
Cu15 C101 Cu2 96.6(7) . . ?
C102 C101 Cu1 133.1(13) . . ?
Cu14 C101 Cu1 70.5(5) . . ?
Cu15 C101 Cu1 128.3(8) . . ?
Cu2 C101 Cu1 69.5(5) . . ?
C101 C102 C103 160.1(16) . . ?
C101 C102 Cu2 73.7(11) . . ?
C103 C102 Cu2 124.9(11) . . ?
C101 C102 Cu15 66.1(10) . . ?
C103 C102 Cu15 115.4(11) . . ?
Cu2 C102 Cu15 92.8(6) . . ?
O104 C103 C102 106.0(12) . . ?
O104 C103 C105 112.7(13) . . ?
C102 C103 C105 114.1(14) . . ?
O104 C103 C108 113.1(13) . . ?
C102 C103 C108 106.3(12) . . ?
C105 C103 C108 104.6(12) . . ?
C103 C105 C106 103.4(13) . . ?
C103 C105 H10A 111.1 . . ?
C106 C105 H10A 111.1 . . ?
C103 C105 H10B 111.1 . . ?
C106 C105 H10B 111.1 . . ?
H10A C105 H10B 109.1 . . ?
C107 C106 C105 108.1(14) . . ?
C107 C106 H10C 110.1 . . ?
C105 C106 H10C 110.1 . . ?
C107 C106 H10D 110.1 . . ?
C105 C106 H10D 110.1 . . ?
H10C C106 H10D 108.4 . . ?
C106 C107 C113 115.6(14) . . ?
C106 C107 C108 101.3(14) . . ?
C113 C107 C108 109.3(14) . . ?
C106 C107 H107 110.1 . . ?
C113 C107 H107 110.1 . . ?
C108 C107 H107 110.1 . . ?
C110 C108 C109 114.1(15) . . ?
C110 C108 C103 118.5(13) . . ?
C109 C108 C103 108.3(14) . . ?
C110 C108 C107 107.0(14) . . ?
C109 C108 C107 111.4(14) . . ?
C103 C108 C107 96.1(12) . . ?
C108 C109 H10E 109.5 . . ?
C108 C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
C108 C109 H10G 109.5 . . ?
H10E C109 H10G 109.5 . . ?
H10F C109 H10G 109.5 . . ?
C111 C110 C108 108.7(14) . . ?
C111 C110 H11A 109.9 . . ?
C108 C110 H11A 109.9 . . ?
C111 C110 H11B 109.9 . . ?
C108 C110 H11B 109.9 . . ?
H11A C110 H11B 108.3 . . ?
C110 C111 C112 113.0(15) . . ?
C110 C111 H11C 109.0 . . ?
C112 C111 H11C 109.0 . . ?
C110 C111 H11D 109.0 . . ?
C112 C111 H11D 109.0 . . ?
H11C C111 H11D 107.8 . . ?
C111 C112 C113 115.4(15) . . ?
C111 C112 C117 113.3(14) . . ?
C113 C112 C117 107.0(13) . . ?
C111 C112 H112 106.9 . . ?
C113 C112 H112 106.9 . . ?
C117 C112 H112 106.9 . . ?
C114 C113 C112 112.1(14) . . ?
C114 C113 C107 107.1(14) . . ?
C112 C113 C107 104.7(14) . . ?
C114 C113 H113 110.9 . . ?
C112 C113 H113 110.9 . . ?
C107 C113 H113 110.9 . . ?
C113 C114 C115 111.6(16) . . ?
C113 C114 H11E 109.3 . . ?
C115 C114 H11E 109.3 . . ?
C113 C114 H11F 109.3 . . ?
C115 C114 H11F 109.3 . . ?
H11E C114 H11F 108.0 . . ?
C116 C115 C114 108.6(15) . . ?
C116 C115 H11G 110.0 . . ?
C114 C115 H11G 110.0 . . ?
C116 C115 H11H 110.0 . . ?
C114 C115 H11H 110.0 . . ?
H11G C115 H11H 108.4 . . ?
C122 C116 C115 114.8(17) . . ?
C122 C116 C117 121.0(18) . . ?
C115 C116 C117 122.8(18) . . ?
C116 C117 C119 114.5(17) . . ?
C116 C117 C118 114.0(15) . . ?
C119 C117 C118 108.5(16) . . ?
C116 C117 C112 104.2(15) . . ?
C119 C117 C112 105.9(15) . . ?
C118 C117 C112 109.3(15) . . ?
C117 C118 H11I 109.5 . . ?
C117 C118 H11J 109.5 . . ?
H11I C118 H11J 109.5 . . ?
C117 C118 H11K 109.5 . . ?
H11I C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
C117 C119 C120 109.9(16) . . ?
C117 C119 H11L 109.7 . . ?
C120 C119 H11L 109.7 . . ?
C117 C119 H11M 109.7 . . ?
C120 C119 H11M 109.7 . . ?
H11L C119 H11M 108.2 . . ?
C121 C120 C119 117.6(18) . . ?
C121 C120 H12A 107.9 . . ?
C119 C120 H12A 107.9 . . ?
C121 C120 H12B 107.9 . . ?
C119 C120 H12B 107.9 . . ?
H12A C120 H12B 107.2 . . ?
O123 C121 C120 124.1(19) . . ?
O123 C121 C122 117.1(18) . . ?
C120 C121 C122 118.7(18) . . ?
C116 C122 C121 119.7(18) . . ?
C116 C122 H122 120.1 . . ?
C121 C122 H122 120.1 . . ?
C202 C201 Cu2 154.4(16) . . ?
C202 C201 Cu3 77.7(13) . . ?
Cu2 C201 Cu3 88.0(8) . . ?
C202 C201 Cu16 128.1(15) . . ?
Cu2 C201 Cu16 76.8(6) . . ?
Cu3 C201 Cu16 134.5(9) . . ?
C201 C202 C203 172(2) . . ?
C201 C202 Cu3 67.9(12) . . ?
C203 C202 Cu3 120.4(13) . . ?
O204 C203 C202 115.0(15) . . ?
O204 C203 C208 113.8(15) . . ?
C202 C203 C208 114.2(15) . . ?
O204 C203 C205 110.6(14) . . ?
C202 C203 C205 102.2(14) . . ?
C208 C203 C205 99.1(14) . . ?
C206 C205 C203 107.2(14) . . ?
C206 C205 H20A 110.3 . . ?
C203 C205 H20A 110.3 . . ?
C206 C205 H20B 110.3 . . ?
C203 C205 H20B 110.3 . . ?
H20A C205 H20B 108.5 . . ?
C205 C206 C207 107.1(15) . . ?
C205 C206 H20C 110.3 . . ?
C207 C206 H20C 110.3 . . ?
C205 C206 H20D 110.3 . . ?
C207 C206 H20D 110.3 . . ?
H20C C206 H20D 108.6 . . ?
C213 C207 C208 121.2(16) . . ?
C213 C207 C206 121.3(16) . . ?
C208 C207 C206 102.3(14) . . ?
C213 C207 H207 103.1 . . ?
C208 C207 H207 103.1 . . ?
C206 C207 H207 103.1 . . ?
C210 C208 C203 113.9(15) . . ?
C210 C208 C209 110.8(15) . . ?
C203 C208 C209 108.4(14) . . ?
C210 C208 C207 107.2(14) . . ?
C203 C208 C207 109.5(15) . . ?
C209 C208 C207 106.8(15) . . ?
C208 C209 H20E 109.5 . . ?
C208 C209 H20F 109.5 . . ?
H20E C209 H20F 109.5 . . ?
C208 C209 H20G 109.5 . . ?
H20E C209 H20G 109.5 . . ?
H20F C209 H20G 109.5 . . ?
C208 C210 C211 110.6(15) . . ?
C208 C210 H21A 109.5 . . ?
C211 C210 H21A 109.5 . . ?
C208 C210 H21B 109.5 . . ?
C211 C210 H21B 109.5 . . ?
H21A C210 H21B 108.1 . . ?
C210 C211 C212 114.3(16) . . ?
C210 C211 H21C 108.7 . . ?
C212 C211 H21C 108.7 . . ?
C210 C211 H21D 108.7 . . ?
C212 C211 H21D 108.7 . . ?
H21C C211 H21D 107.6 . . ?
C213 C212 C217 114.5(16) . . ?
C213 C212 C211 111.6(15) . . ?
C217 C212 C211 111.0(17) . . ?
C213 C212 H212 106.4 . . ?
C217 C212 H212 106.4 . . ?
C211 C212 H212 106.4 . . ?
C207 C213 C214 118.4(18) . . ?
C207 C213 C212 112.1(17) . . ?
C214 C213 C212 108.1(18) . . ?
C207 C213 H213 105.8 . . ?
C214 C213 H213 105.8 . . ?
C212 C213 H213 105.8 . . ?
C213 C214 C215 115(2) . . ?
C213 C214 H21E 108.6 . . ?
C215 C214 H21E 108.6 . . ?
C213 C214 H21F 108.6 . . ?
C215 C214 H21F 108.6 . . ?
H21E C214 H21F 107.6 . . ?
C216 C215 C214 111(2) . . ?
C216 C215 H21G 109.4 . . ?
C214 C215 H21G 109.4 . . ?
C216 C215 H21H 109.4 . . ?
C214 C215 H21H 109.4 . . ?
H21G C215 H21H 108.0 . . ?
C222 C216 C215 119(2) . . ?
C222 C216 C217 119(2) . . ?
C215 C216 C217 121(2) . . ?
C219 C217 C216 112.9(19) . . ?
C219 C217 C218 112(2) . . ?
C216 C217 C218 107.4(17) . . ?
C219 C217 C212 107.4(17) . . ?
C216 C217 C212 107.1(18) . . ?
C218 C217 C212 109.5(17) . . ?
C217 C218 H21I 109.5 . . ?
C217 C218 H21J 109.5 . . ?
H21I C218 H21J 109.5 . . ?
C217 C218 H21K 109.5 . . ?
H21I C218 H21K 109.5 . . ?
H21J C218 H21K 109.5 . . ?
C217 C219 C220 112.3(19) . . ?
C217 C219 H21L 109.1 . . ?
C220 C219 H21L 109.1 . . ?
C217 C219 H21M 109.1 . . ?
C220 C219 H21M 109.1 . . ?
H21L C219 H21M 107.9 . . ?
C221 C220 C219 110.3(19) . . ?
C221 C220 H22A 109.6 . . ?
C219 C220 H22A 109.6 . . ?
C221 C220 H22B 109.6 . . ?
C219 C220 H22B 109.6 . . ?
H22A C220 H22B 108.1 . . ?
O223 C221 C222 122(2) . . ?
O223 C221 C220 119(2) . . ?
C222 C221 C220 119(2) . . ?
C221 C222 C216 124(2) . . ?
C221 C222 H222 117.8 . . ?
C216 C222 H222 117.8 . . ?
C302 C301 Cu3 151.4(14) . . ?
C302 C301 Cu4 133.8(14) . . ?
Cu3 C301 Cu4 74.7(5) . . ?
C302 C301 Cu11 69.2(11) . . ?
Cu3 C301 Cu11 135.0(8) . . ?
Cu4 C301 Cu11 68.4(5) . . ?
C302 C301 Cu10 103.3(12) . . ?
Cu3 C301 Cu10 70.0(5) . . ?
Cu4 C301 Cu10 90.5(5) . . ?
Cu11 C301 Cu10 85.1(5) . . ?
C301 C302 C303 163.2(17) . . ?
C301 C302 Cu11 76.8(11) . . ?
C303 C302 Cu11 119.6(12) . . ?
O304 C303 C302 110.2(14) . . ?
O304 C303 C308 111.7(15) . . ?
C302 C303 C308 113.9(15) . . ?
O304 C303 C305 105.8(14) . . ?
C302 C303 C305 112.2(15) . . ?
C308 C303 C305 102.4(14) . . ?
C306 C305 C303 107.2(16) . . ?
C306 C305 H30A 110.3 . . ?
C303 C305 H30A 110.3 . . ?
C306 C305 H30B 110.3 . . ?
C303 C305 H30B 110.3 . . ?
H30A C305 H30B 108.5 . . ?
C307 C306 C305 102.6(15) . . ?
C307 C306 H30C 111.2 . . ?
C305 C306 H30C 111.2 . . ?
C307 C306 H30D 111.2 . . ?
C305 C306 H30D 111.2 . . ?
H30C C306 H30D 109.2 . . ?
C306 C307 C313 114.8(15) . . ?
C306 C307 C308 103.9(17) . . ?
C313 C307 C308 114.9(17) . . ?
C306 C307 H307 107.6 . . ?
C313 C307 H307 107.6 . . ?
C308 C307 H307 107.6 . . ?
C309 C308 C307 112.7(18) . . ?
C309 C308 C303 109(2) . . ?
C307 C308 C303 101.0(15) . . ?
C309 C308 C310 114(2) . . ?
C307 C308 C310 103.7(18) . . ?
C303 C308 C310 115.2(15) . . ?
C308 C309 H30E 109.5 . . ?
C308 C309 H30F 109.5 . . ?
H30E C309 H30F 109.5 . . ?
C308 C309 H30G 109.5 . . ?
H30E C309 H30G 109.5 . . ?
H30F C309 H30G 109.5 . . ?
C311 C310 C308 111.8(17) . . ?
C311 C310 H31A 109.3 . . ?
C308 C310 H31A 109.3 . . ?
C311 C310 H31B 109.3 . . ?
C308 C310 H31B 109.3 . . ?
H31A C310 H31B 107.9 . . ?
C312 C311 C310 114.6(19) . . ?
C312 C311 H31C 108.6 . . ?
C310 C311 H31C 108.6 . . ?
C312 C311 H31D 108.6 . . ?
C310 C311 H31D 108.6 . . ?
H31C C311 H31D 107.6 . . ?
C311 C312 C317 114.6(18) . . ?
C311 C312 C313 116.0(19) . . ?
C317 C312 C313 113.7(17) . . ?
C311 C312 H312 103.5 . . ?
C317 C312 H312 103.5 . . ?
C313 C312 H312 103.5 . . ?
C314 C313 C307 112.3(19) . . ?
C314 C313 C312 109.7(19) . . ?
C307 C313 C312 104.2(16) . . ?
C314 C313 H313 110.2 . . ?
C307 C313 H313 110.2 . . ?
C312 C313 H313 110.2 . . ?
C313 C314 C315 106(2) . . ?
C313 C314 H31E 110.5 . . ?
C315 C314 H31E 110.5 . . ?
C313 C314 H31F 110.5 . . ?
C315 C314 H31F 110.5 . . ?
H31E C314 H31F 108.6 . . ?
C316 C315 C314 107.8(19) . . ?
C316 C315 H31G 110.1 . . ?
C314 C315 H31G 110.1 . . ?
C316 C315 H31H 110.1 . . ?
C314 C315 H31H 110.1 . . ?
H31G C315 H31H 108.5 . . ?
C322 C316 C317 124(2) . . ?
C322 C316 C315 122(2) . . ?
C317 C316 C315 114(2) . . ?
C316 C317 C312 114(2) . . ?
C316 C317 C319 108(2) . . ?
C312 C317 C319 113(2) . . ?
C316 C317 C318 104(2) . . ?
C312 C317 C318 110(2) . . ?
C319 C317 C318 107(2) . . ?
C317 C318 H31I 109.5 . . ?
C317 C318 H31J 109.5 . . ?
H31I C318 H31J 109.5 . . ?
C317 C318 H31K 109.5 . . ?
H31I C318 H31K 109.5 . . ?
H31J C318 H31K 109.5 . . ?
C320 C319 C317 114(2) . . ?
C320 C319 H31L 108.7 . . ?
C317 C319 H31L 108.7 . . ?
C320 C319 H31M 108.7 . . ?
C317 C319 H31M 108.7 . . ?
H31L C319 H31M 107.6 . . ?
C319 C320 C321 118(2) . . ?
C319 C320 H32A 107.9 . . ?
C321 C320 H32A 107.9 . . ?
C319 C320 H32B 107.9 . . ?
C321 C320 H32B 107.9 . . ?
H32A C320 H32B 107.2 . . ?
O323 C321 C320 134(2) . . ?
O323 C321 C322 113(2) . . ?
C320 C321 C322 113(2) . . ?
C316 C322 C321 119(2) . . ?
C316 C322 H322 120.3 . . ?
C321 C322 H322 120.3 . . ?
C402 C401 Cu11 150.8(13) . . ?
C402 C401 Cu5 73.2(10) . . ?
Cu11 C401 Cu5 134.0(8) . . ?
C402 C401 Cu12 82.4(10) . . ?
Cu11 C401 Cu12 81.7(6) . . ?
Cu5 C401 Cu12 101.1(6) . . ?
C402 C401 Cu4 141.5(13) . . ?
Cu11 C401 Cu4 67.6(5) . . ?
Cu5 C401 Cu4 71.1(4) . . ?
Cu12 C401 Cu4 118.3(7) . . ?
C401 C402 C403 158.6(17) . . ?
C401 C402 Cu5 71.9(9) . . ?
C403 C402 Cu5 123.1(13) . . ?
C401 C402 Cu12 65.6(10) . . ?
C403 C402 Cu12 122.7(11) . . ?
Cu5 C402 Cu12 94.8(6) . . ?
O404 C403 C405 114.9(14) . . ?
O404 C403 C402 104.2(16) . . ?
C405 C403 C402 112.6(15) . . ?
O404 C403 C408 113.5(14) . . ?
C405 C403 C408 100.5(16) . . ?
C402 C403 C408 111.4(14) . . ?
C403 C405 C406 110.0(16) . . ?
C403 C405 H40A 109.7 . . ?
C406 C405 H40A 109.7 . . ?
C403 C405 H40B 109.7 . . ?
C406 C405 H40B 109.7 . . ?
H40A C405 H40B 108.2 . . ?
C405 C406 C407 104.9(15) . . ?
C405 C406 H40C 110.8 . . ?
C407 C406 H40C 110.8 . . ?
C405 C406 H40D 110.8 . . ?
C407 C406 H40D 110.8 . . ?
H40C C406 H40D 108.8 . . ?
C406 C407 C413 119.7(15) . . ?
C406 C407 C408 99.5(14) . . ?
C413 C407 C408 113.2(14) . . ?
C406 C407 H407 107.9 . . ?
C413 C407 H407 107.9 . . ?
C408 C407 H407 107.9 . . ?
C409 C408 C403 108.9(13) . . ?
C409 C408 C410 110.8(14) . . ?
C403 C408 C410 116.2(14) . . ?
C409 C408 C407 113.1(14) . . ?
C403 C408 C407 101.2(14) . . ?
C410 C408 C407 106.4(13) . . ?
C408 C409 H40E 109.5 . . ?
C408 C409 H40F 109.5 . . ?
H40E C409 H40F 109.5 . . ?
C408 C409 H40G 109.5 . . ?
H40E C409 H40G 109.5 . . ?
H40F C409 H40G 109.5 . . ?
C408 C410 C411 111.7(14) . . ?
C408 C410 H41A 109.3 . . ?
C411 C410 H41A 109.3 . . ?
C408 C410 H41B 109.3 . . ?
C411 C410 H41B 109.3 . . ?
H41A C410 H41B 107.9 . . ?
C412 C411 C410 108.5(14) . . ?
C412 C411 H41C 110.0 . . ?
C410 C411 H41C 110.0 . . ?
C412 C411 H41D 110.0 . . ?
C410 C411 H41D 110.0 . . ?
H41C C411 H41D 108.4 . . ?
C413 C412 C411 119.1(16) . . ?
C413 C412 C417 113.9(15) . . ?
C411 C412 C417 105.8(15) . . ?
C413 C412 H412 105.7 . . ?
C411 C412 H412 105.7 . . ?
C417 C412 H412 105.7 . . ?
C414 C413 C412 114.9(17) . . ?
C414 C413 C407 108.6(16) . . ?
C412 C413 C407 106.5(15) . . ?
C414 C413 H413 108.9 . . ?
C412 C413 H413 108.9 . . ?
C407 C413 H413 108.9 . . ?
C413 C414 C415 107.9(18) . . ?
C413 C414 H41E 110.1 . . ?
C415 C414 H41E 110.1 . . ?
C413 C414 H41F 110.1 . . ?
C415 C414 H41F 110.1 . . ?
H41E C414 H41F 108.4 . . ?
C416 C415 C414 116.2(18) . . ?
C416 C415 H41G 108.2 . . ?
C414 C415 H41G 108.2 . . ?
C416 C415 H41H 108.2 . . ?
C414 C415 H41H 108.2 . . ?
H41G C415 H41H 107.4 . . ?
C415 C416 C422 124(2) . . ?
C415 C416 C417 119.2(18) . . ?
C422 C416 C417 115.6(19) . . ?
C419 C417 C418 114(2) . . ?
C419 C417 C416 115.0(19) . . ?
C418 C417 C416 105.3(17) . . ?
C419 C417 C412 113.7(18) . . ?
C418 C417 C412 107.5(17) . . ?
C416 C417 C412 100.0(15) . . ?
C417 C418 H41I 109.5 . . ?
C417 C418 H41J 109.5 . . ?
H41I C418 H41J 109.5 . . ?
C417 C418 H41K 109.5 . . ?
H41I C418 H41K 109.5 . . ?
H41J C418 H41K 109.5 . . ?
C417 C419 C420 116.9(19) . . ?
C417 C419 H41L 108.1 . . ?
C420 C419 H41L 108.1 . . ?
C417 C419 H41M 108.1 . . ?
C420 C419 H41M 108.1 . . ?
H41L C419 H41M 107.3 . . ?
C421 C420 C419 118(2) . . ?
C421 C420 H42A 107.7 . . ?
C419 C420 H42A 107.7 . . ?
C421 C420 H42B 107.7 . . ?
C419 C420 H42B 107.7 . . ?
H42A C420 H42B 107.1 . . ?
O423 C421 C420 128(2) . . ?
O423 C421 C422 110.4(18) . . ?
C420 C421 C422 121.4(19) . . ?
C416 C422 C421 122.7(18) . . ?
C416 C422 H422 118.6 . . ?
C421 C422 H422 118.6 . . ?
C502 C501 Cu5 151.1(15) . . ?
C502 C501 Cu13 75.9(11) . . ?
Cu5 C501 Cu13 89.1(7) . . ?
C502 C501 Cu14 72.0(11) . . ?
Cu5 C501 Cu14 134.3(8) . . ?
Cu13 C501 Cu14 92.5(7) . . ?
C502 C501 Cu1 136.2(14) . . ?
Cu5 C501 Cu1 72.7(5) . . ?
Cu13 C501 Cu1 122.7(7) . . ?
Cu14 C501 Cu1 68.2(5) . . ?
C501 C502 C503 157.1(17) . . ?
C501 C502 Cu14 74.0(11) . . ?
C503 C502 Cu14 119.3(12) . . ?
C501 C502 Cu13 69.6(11) . . ?
C503 C502 Cu13 124.9(12) . . ?
Cu14 C502 Cu13 91.2(6) . . ?
C505 C503 O504 104.4(13) . . ?
C505 C503 C502 112.1(15) . . ?
O504 C503 C502 103.2(13) . . ?
C505 C503 C508 106.8(14) . . ?
O504 C503 C508 114.0(14) . . ?
C502 C503 C508 115.9(14) . . ?
C503 C505 C506 108.6(15) . . ?
C503 C505 H50A 110.0 . . ?
C506 C505 H50A 110.0 . . ?
C503 C505 H50B 110.0 . . ?
C506 C505 H50B 110.0 . . ?
H50A C505 H50B 108.3 . . ?
C507 C506 C505 101.1(14) . . ?
C507 C506 H50C 111.5 . . ?
C505 C506 H50C 111.5 . . ?
C507 C506 H50D 111.5 . . ?
C505 C506 H50D 111.5 . . ?
H50C C506 H50D 109.4 . . ?
C506 C507 C508 103.8(14) . . ?
C506 C507 C513 120.1(13) . . ?
C508 C507 C513 107.4(14) . . ?
C506 C507 H507 108.4 . . ?
C508 C507 H507 108.4 . . ?
C513 C507 H507 108.4 . . ?
C509 C508 C503 108.0(14) . . ?
C509 C508 C510 115.5(15) . . ?
C503 C508 C510 117.7(13) . . ?
C509 C508 C507 114.1(14) . . ?
C503 C508 C507 93.7(14) . . ?
C510 C508 C507 105.9(14) . . ?
C508 C509 H50E 109.5 . . ?
C508 C509 H50F 109.5 . . ?
H50E C509 H50F 109.5 . . ?
C508 C509 H50G 109.5 . . ?
H50E C509 H50G 109.5 . . ?
H50F C509 H50G 109.5 . . ?
C511 C510 C508 111.4(13) . . ?
C511 C510 H51A 109.3 . . ?
C508 C510 H51A 109.4 . . ?
C511 C510 H51B 109.3 . . ?
C508 C510 H51B 109.3 . . ?
H51A C510 H51B 108.0 . . ?
C510 C511 C512 114.7(13) . . ?
C510 C511 H51C 108.6 . . ?
C512 C511 H51C 108.6 . . ?
C510 C511 H51D 108.6 . . ?
C512 C511 H51D 108.6 . . ?
H51C C511 H51D 107.6 . . ?
C513 C512 C511 112.2(13) . . ?
C513 C512 C517 116.5(14) . . ?
C511 C512 C517 109.7(14) . . ?
C513 C512 H512 105.9 . . ?
C511 C512 H512 105.9 . . ?
C517 C512 H512 105.9 . . ?
C512 C513 C514 111.8(14) . . ?
C512 C513 C507 110.7(12) . . ?
C514 C513 C507 109.4(14) . . ?
C512 C513 H513 108.3 . . ?
C514 C513 H513 108.3 . . ?
C507 C513 H513 108.3 . . ?
C513 C514 C515 111.1(16) . . ?
C513 C514 H51E 109.4 . . ?
C515 C514 H51E 109.4 . . ?
C513 C514 H51F 109.4 . . ?
C515 C514 H51F 109.4 . . ?
H51E C514 H51F 108.0 . . ?
C516 C515 C514 110.3(16) . . ?
C516 C515 H51G 109.6 . . ?
C514 C515 H51G 109.6 . . ?
C516 C515 H51H 109.6 . . ?
C514 C515 H51H 109.6 . . ?
H51G C515 H51H 108.1 . . ?
C522 C516 C515 116.2(19) . . ?
C522 C516 C517 121.9(17) . . ?
C515 C516 C517 121.9(18) . . ?
C519 C517 C516 110.3(18) . . ?
C519 C517 C518 112.2(18) . . ?
C516 C517 C518 104.4(16) . . ?
C519 C517 C512 111.9(16) . . ?
C516 C517 C512 104.5(15) . . ?
C518 C517 C512 112.9(16) . . ?
C517 C518 H51I 109.5 . . ?
C517 C518 H51J 109.5 . . ?
H51I C518 H51J 109.5 . . ?
C517 C518 H51K 109.5 . . ?
H51I C518 H51K 109.5 . . ?
H51J C518 H51K 109.5 . . ?
C517 C519 C520 113.2(17) . . ?
C517 C519 H51L 108.9 . . ?
C520 C519 H51L 108.9 . . ?
C517 C519 H51M 108.9 . . ?
C520 C519 H51M 108.9 . . ?
H51L C519 H51M 107.8 . . ?
C521 C520 C519 111.7(17) . . ?
C521 C520 H52A 109.3 . . ?
C519 C520 H52A 109.3 . . ?
C521 C520 H52B 109.3 . . ?
C519 C520 H52B 109.3 . . ?
H52A C520 H52B 107.9 . . ?
O523 C521 C522 126(2) . . ?
O523 C521 C520 116.2(17) . . ?
C522 C521 C520 118.1(19) . . ?
C521 C522 C516 122(2) . . ?
C521 C522 H522 118.9 . . ?
C516 C522 H522 118.9 . . ?
C602 C601 Cu6 154.0(16) . . ?
C602 C601 Cu12 126.6(14) . . ?
Cu6 C601 Cu12 79.4(6) . . ?
C602 C601 Cu10 74.5(11) . . ?
Cu6 C601 Cu10 89.0(6) . . ?
Cu12 C601 Cu10 131.6(8) . . ?
C601 C602 C603 170.1(19) . . ?
C601 C602 Cu10 71.1(11) . . ?
C603 C602 Cu10 118.7(13) . . ?
O604 C603 C608 114.1(16) . . ?
O604 C603 C602 107.2(16) . . ?
C608 C603 C602 114.1(16) . . ?
O604 C603 C605 111.8(15) . . ?
C608 C603 C605 104.8(16) . . ?
C602 C603 C605 104.4(16) . . ?
C606 C605 C603 105.3(15) . . ?
C606 C605 H60A 110.7 . . ?
C603 C605 H60A 110.7 . . ?
C606 C605 H60B 110.7 . . ?
C603 C605 H60B 110.7 . . ?
H60A C605 H60B 108.8 . . ?
C605 C606 C607 102.8(14) . . ?
C605 C606 H60C 111.2 . . ?
C607 C606 H60C 111.2 . . ?
C605 C606 H60D 111.2 . . ?
C607 C606 H60D 111.2 . . ?
H60C C606 H60D 109.1 . . ?
C608 C607 C606 105.2(14) . . ?
C608 C607 C613 113.1(14) . . ?
C606 C607 C613 117.5(14) . . ?
C608 C607 H607 106.8 . . ?
C606 C607 H607 106.8 . . ?
C613 C607 H607 106.8 . . ?
C603 C608 C607 101.0(15) . . ?
C603 C608 C610 116.8(16) . . ?
C607 C608 C610 105.6(15) . . ?
C603 C608 C609 109.2(16) . . ?
C607 C608 C609 116.5(15) . . ?
C610 C608 C609 107.9(14) . . ?
C608 C609 H60E 109.5 . . ?
C608 C609 H60F 109.5 . . ?
H60E C609 H60F 109.5 . . ?
C608 C609 H60G 109.5 . . ?
H60E C609 H60G 109.5 . . ?
H60F C609 H60G 109.5 . . ?
C611 C610 C608 110.0(15) . . ?
C611 C610 H61A 109.7 . . ?
C608 C610 H61A 109.7 . . ?
C611 C610 H61B 109.7 . . ?
C608 C610 H61B 109.7 . . ?
H61A C610 H61B 108.2 . . ?
C612 C611 C610 114.7(15) . . ?
C612 C611 H61C 108.6 . . ?
C610 C611 H61C 108.6 . . ?
C612 C611 H61D 108.6 . . ?
C610 C611 H61D 108.6 . . ?
H61C C611 H61D 107.6 . . ?
C611 C612 C613 114.7(17) . . ?
C611 C612 C617 116.8(17) . . ?
C613 C612 C617 111.5(17) . . ?
C611 C612 H612 104.0 . . ?
C613 C612 H612 104.0 . . ?
C617 C612 H612 104.0 . . ?
C614 C613 C612 114.5(16) . . ?
C614 C613 C607 111.9(14) . . ?
C612 C613 C607 107.8(14) . . ?
C614 C613 H613 107.4 . . ?
C612 C613 H613 107.4 . . ?
C607 C613 H613 107.4 . . ?
C613 C614 C615 112.9(17) . . ?
C613 C614 H61E 109.0 . . ?
C615 C614 H61E 109.0 . . ?
C613 C614 H61F 109.0 . . ?
C615 C614 H61F 109.0 . . ?
H61E C614 H61F 107.8 . . ?
C616 C615 C614 112.9(18) . . ?
C616 C615 H61G 109.0 . . ?
C614 C615 H61G 109.0 . . ?
C616 C615 H61H 109.0 . . ?
C614 C615 H61H 109.0 . . ?
H61G C615 H61H 107.8 . . ?
C622 C616 C615 119(2) . . ?
C622 C616 C617 121(2) . . ?
C615 C616 C617 120(2) . . ?
C619 C617 C616 112(2) . . ?
C619 C617 C618 110.1(19) . . ?
C616 C617 C618 105.7(19) . . ?
C619 C617 C612 107.7(19) . . ?
C616 C617 C612 110.8(18) . . ?
C618 C617 C612 110.3(19) . . ?
C617 C618 H61I 109.5 . . ?
C617 C618 H61J 109.5 . . ?
H61I C618 H61J 109.5 . . ?
C617 C618 H61K 109.5 . . ?
H61I C618 H61K 109.5 . . ?
H61J C618 H61K 109.5 . . ?
C620 C619 C617 114(2) . . ?
C620 C619 H61L 108.8 . . ?
C617 C619 H61L 108.8 . . ?
C620 C619 H61M 108.8 . . ?
C617 C619 H61M 108.8 . . ?
H61L C619 H61M 107.7 . . ?
C619 C620 C621 113.3(19) . . ?
C619 C620 H62A 108.9 . . ?
C621 C620 H62A 108.9 . . ?
C619 C620 H62B 108.9 . . ?
C621 C620 H62B 108.9 . . ?
H62A C620 H62B 107.7 . . ?
O623 C621 C622 132(2) . . ?
O623 C621 C620 118(2) . . ?
C622 C621 C620 109.0(19) . . ?
C616 C622 C621 129(2) . . ?
C616 C622 H622 115.4 . . ?
C621 C622 H622 115.4 . . ?
C702 C701 Cu7 142.9(13) . . ?
C702 C701 Cu13 135.8(13) . . ?
Cu7 C701 Cu13 81.3(6) . . ?
C702 C701 Cu6 77.9(10) . . ?
Cu7 C701 Cu6 78.1(6) . . ?
Cu13 C701 Cu6 126.7(8) . . ?
C701 C702 C703 163.8(17) . . ?
C701 C702 Cu6 66.9(10) . . ?
C703 C702 Cu6 129.2(12) . . ?
C702 C703 O704 103.9(13) . . ?
C702 C703 C705 108.3(14) . . ?
O704 C703 C705 118.0(14) . . ?
C702 C703 C708 109.9(14) . . ?
O704 C703 C708 113.9(13) . . ?
C705 C703 C708 102.7(13) . . ?
C706 C705 C703 109.3(14) . . ?
C706 C705 H70A 109.8 . . ?
C703 C705 H70A 109.8 . . ?
C706 C705 H70B 109.8 . . ?
C703 C705 H70B 109.8 . . ?
H70A C705 H70B 108.3 . . ?
C705 C706 C707 103.1(13) . . ?
C705 C706 H70C 111.1 . . ?
C707 C706 H70C 111.1 . . ?
C705 C706 H70D 111.1 . . ?
C707 C706 H70D 111.1 . . ?
H70C C706 H70D 109.1 . . ?
C708 C707 C713 114.0(15) . . ?
C708 C707 C706 108.5(14) . . ?
C713 C707 C706 124.3(15) . . ?
C708 C707 H707 102.2 . . ?
C713 C707 H707 102.2 . . ?
C706 C707 H707 102.2 . . ?
C707 C708 C710 112.5(15) . . ?
C707 C708 C709 112.3(14) . . ?
C710 C708 C709 105.0(14) . . ?
C707 C708 C703 101.6(13) . . ?
C710 C708 C703 118.1(14) . . ?
C709 C708 C703 107.5(13) . . ?
C708 C709 H70E 109.5 . . ?
C708 C709 H70F 109.5 . . ?
H70E C709 H70F 109.5 . . ?
C708 C709 H70G 109.5 . . ?
H70E C709 H70G 109.5 . . ?
H70F C709 H70G 109.5 . . ?
C711 C710 C708 112.4(15) . . ?
C711 C710 H71A 109.1 . . ?
C708 C710 H71A 109.1 . . ?
C711 C710 H71B 109.1 . . ?
C708 C710 H71B 109.1 . . ?
H71A C710 H71B 107.9 . . ?
C710 C711 C712 114.9(14) . . ?
C710 C711 H71C 108.5 . . ?
C712 C711 H71C 108.5 . . ?
C710 C711 H71D 108.5 . . ?
C712 C711 H71D 108.5 . . ?
H71C C711 H71D 107.5 . . ?
C713 C712 C717 118.4(17) . . ?
C713 C712 C711 110.2(16) . . ?
C717 C712 C711 112.6(16) . . ?
C713 C712 H712 104.8 . . ?
C717 C712 H712 104.8 . . ?
C711 C712 H712 104.8 . . ?
C707 C713 C712 117.6(17) . . ?
C707 C713 C714 115.8(16) . . ?
C712 C713 C714 104.5(18) . . ?
C707 C713 H713 106.0 . . ?
C712 C713 H713 106.0 . . ?
C714 C713 H713 106.0 . . ?
C715 C714 C713 115.9(17) . . ?
C715 C714 H71E 108.3 . . ?
C713 C714 H71E 108.3 . . ?
C715 C714 H71F 108.3 . . ?
C713 C714 H71F 108.3 . . ?
H71E C714 H71F 107.4 . . ?
C714 C715 C716 115(2) . . ?
C714 C715 H71G 108.5 . . ?
C716 C715 H71G 108.5 . . ?
C714 C715 H71H 108.5 . . ?
C716 C715 H71H 108.5 . . ?
H71G C715 H71H 107.5 . . ?
C722 C716 C717 129(2) . . ?
C722 C716 C715 118(2) . . ?
C717 C716 C715 113(2) . . ?
C716 C717 C712 109.3(18) . . ?
C716 C717 C719 109(2) . . ?
C712 C717 C719 109.5(19) . . ?
C716 C717 C718 111.0(19) . . ?
C712 C717 C718 108.8(18) . . ?
C719 C717 C718 109.0(19) . . ?
C717 C718 H71I 109.5 . . ?
C717 C718 H71J 109.5 . . ?
H71I C718 H71J 109.5 . . ?
C717 C718 H71K 109.5 . . ?
H71I C718 H71K 109.5 . . ?
H71J C718 H71K 109.5 . . ?
C717 C719 C720 111.7(19) . . ?
C717 C719 H71L 109.3 . . ?
C720 C719 H71L 109.3 . . ?
C717 C719 H71M 109.3 . . ?
C720 C719 H71M 109.3 . . ?
H71L C719 H71M 107.9 . . ?
C721 C720 C719 114(2) . . ?
C721 C720 H72A 108.8 . . ?
C719 C720 H72A 108.8 . . ?
C721 C720 H72B 108.8 . . ?
C719 C720 H72B 108.8 . . ?
H72A C720 H72B 107.7 . . ?
O723 C721 C720 125(2) . . ?
O723 C721 C722 116(2) . . ?
C720 C721 C722 118(2) . . ?
C716 C722 C721 118(2) . . ?
C716 C722 H722 121.0 . . ?
C721 C722 H722 121.0 . . ?
C802 C801 Cu8 154.6(16) . . ?
C802 C801 Cu15 129.2(14) . . ?
Cu8 C801 Cu15 75.2(6) . . ?
C802 C801 Cu7 83.5(13) . . ?
Cu8 C801 Cu7 72.2(6) . . ?
Cu15 C801 Cu7 134.1(9) . . ?
C801 C802 C803 171(2) . . ?
C801 C802 Cu7 64.0(11) . . ?
C803 C802 Cu7 124.9(14) . . ?
C802 C803 O804 109.4(15) . . ?
C802 C803 C808 113.4(15) . . ?
O804 C803 C808 112.6(15) . . ?
C802 C803 C805 107.1(16) . . ?
O804 C803 C805 110.8(14) . . ?
C808 C803 C805 103.3(14) . . ?
C806 C805 C803 103.7(14) . . ?
C806 C805 H80A 111.0 . . ?
C803 C805 H80A 111.0 . . ?
C806 C805 H80B 111.0 . . ?
C803 C805 H80B 111.0 . . ?
H80A C805 H80B 109.0 . . ?
C807 C806 C805 104.5(15) . . ?
C807 C806 H80C 110.8 . . ?
C805 C806 H80C 110.8 . . ?
C807 C806 H80D 110.8 . . ?
C805 C806 H80D 110.8 . . ?
H80C C806 H80D 108.9 . . ?
C808 C807 C806 106.9(16) . . ?
C808 C807 C813 117.8(17) . . ?
C806 C807 C813 117.3(16) . . ?
C808 C807 H807 104.4 . . ?
C806 C807 H807 104.4 . . ?
C813 C807 H807 104.4 . . ?
C810 C808 C807 108.7(16) . . ?
C810 C808 C803 118.1(16) . . ?
C807 C808 C803 99.8(15) . . ?
C810 C808 C809 110.0(16) . . ?
C807 C808 C809 112.2(16) . . ?
C803 C808 C809 107.7(15) . . ?
C808 C809 H80E 109.5 . . ?
C808 C809 H80F 109.5 . . ?
H80E C809 H80F 109.5 . . ?
C808 C809 H80G 109.5 . . ?
H80E C809 H80G 109.5 . . ?
H80F C809 H80G 109.5 . . ?
C811 C810 C808 115.3(17) . . ?
C811 C810 H81A 108.5 . . ?
C808 C810 H81A 108.5 . . ?
C811 C810 H81B 108.5 . . ?
C808 C810 H81B 108.5 . . ?
H81A C810 H81B 107.5 . . ?
C810 C811 C812 113.1(18) . . ?
C810 C811 H81C 109.0 . . ?
C812 C811 H81C 109.0 . . ?
C810 C811 H81D 109.0 . . ?
C812 C811 H81D 109.0 . . ?
H81C C811 H81D 107.8 . . ?
C811 C812 C817 117.9(18) . . ?
C811 C812 C813 115.6(17) . . ?
C817 C812 C813 111.5(16) . . ?
C811 C812 H812 103.2 . . ?
C817 C812 H812 103.2 . . ?
C813 C812 H812 103.2 . . ?
C814 C813 C807 112.5(18) . . ?
C814 C813 C812 115.2(18) . . ?
C807 C813 C812 106.3(16) . . ?
C814 C813 H813 107.5 . . ?
C807 C813 H813 107.5 . . ?
C812 C813 H813 107.5 . . ?
C813 C814 C815 108.9(18) . . ?
C813 C814 H81E 109.9 . . ?
C815 C814 H81E 109.9 . . ?
C813 C814 H81F 109.9 . . ?
C815 C814 H81F 109.9 . . ?
H81E C814 H81F 108.3 . . ?
C816 C815 C814 107.8(16) . . ?
C816 C815 H81G 110.2 . . ?
C814 C815 H81G 110.2 . . ?
C816 C815 H81H 110.1 . . ?
C814 C815 H81H 110.2 . . ?
H81G C815 H81H 108.5 . . ?
C822 C816 C817 120(2) . . ?
C822 C816 C815 121(2) . . ?
C817 C816 C815 119.3(19) . . ?
C816 C817 C819 114(2) . . ?
C816 C817 C812 115.3(19) . . ?
C819 C817 C812 112.4(18) . . ?
C816 C817 C818 102.6(17) . . ?
C819 C817 C818 105.5(19) . . ?
C812 C817 C818 105.8(17) . . ?
C817 C818 H81I 109.5 . . ?
C817 C818 H81J 109.5 . . ?
H81I C818 H81J 109.5 . . ?
C817 C818 H81K 109.5 . . ?
H81I C818 H81K 109.5 . . ?
H81J C818 H81K 109.5 . . ?
C820 C819 C817 116(2) . . ?
C820 C819 H81L 108.3 . . ?
C817 C819 H81L 108.3 . . ?
C820 C819 H81M 108.3 . . ?
C817 C819 H81M 108.3 . . ?
H81L C819 H81M 107.4 . . ?
C819 C820 C821 120(2) . . ?
C819 C820 H82A 107.3 . . ?
C821 C820 H82A 107.2 . . ?
C819 C820 H82B 107.2 . . ?
C821 C820 H82B 107.2 . . ?
H82A C820 H82B 106.9 . . ?
C822 C821 O823 123(2) . . ?
C822 C821 C820 112(2) . . ?
O823 C821 C820 124(2) . . ?
C821 C822 C816 128(2) . . ?
C821 C822 H822 116.2 . . ?
C816 C822 H822 116.2 . . ?
C902 C901 Cu17 156.6(15) . . ?
C902 C901 Cu8 70.9(11) . . ?
Cu17 C901 Cu8 129.5(11) . . ?
C902 C901 Cu16 78.4(12) . . ?
Cu17 C901 Cu16 86.7(8) . . ?
Cu8 C901 Cu16 97.2(8) . . ?
C902 C901 Cu9 135.4(14) . . ?
Cu17 C901 Cu9 67.7(7) . . ?
Cu8 C901 Cu9 66.0(5) . . ?
Cu16 C901 Cu9 117.3(8) . . ?
C901 C902 C903 160.9(17) . . ?
C901 C902 Cu8 72.6(10) . . ?
C903 C902 Cu8 120.2(12) . . ?
C901 C902 Cu16 66.7(11) . . ?
C903 C902 Cu16 122.7(12) . . ?
Cu8 C902 Cu16 93.6(6) . . ?
O904 C903 C902 106.2(15) . . ?
O904 C903 C908 117.1(15) . . ?
C902 C903 C908 110.9(15) . . ?
O904 C903 C905 111.0(16) . . ?
C902 C903 C905 110.5(15) . . ?
C908 C903 C905 101.1(15) . . ?
C906 C905 C903 108.7(17) . . ?
C906 C905 H90A 110.0 . . ?
C903 C905 H90A 110.0 . . ?
C906 C905 H90B 110.0 . . ?
C903 C905 H90B 110.0 . . ?
H90A C905 H90B 108.3 . . ?
C905 C906 C907 106.2(15) . . ?
C905 C906 H90C 110.5 . . ?
C907 C906 H90C 110.5 . . ?
C905 C906 H90D 110.5 . . ?
C907 C906 H90D 110.5 . . ?
H90C C906 H90D 108.7 . . ?
C913 C907 C908 116.3(17) . . ?
C913 C907 C906 118.6(15) . . ?
C908 C907 C906 97.5(15) . . ?
C913 C907 H907 107.9 . . ?
C908 C907 H907 107.9 . . ?
C906 C907 H907 107.9 . . ?
C903 C908 C909 108.8(15) . . ?
C903 C908 C907 103.5(16) . . ?
C909 C908 C907 115.6(15) . . ?
C903 C908 C910 117.9(14) . . ?
C909 C908 C910 106.4(16) . . ?
C907 C908 C910 105.0(14) . . ?
C908 C909 H90E 109.5 . . ?
C908 C909 H90F 109.5 . . ?
H90E C909 H90F 109.5 . . ?
C908 C909 H90G 109.5 . . ?
H90E C909 H90G 109.5 . . ?
H90F C909 H90G 109.5 . . ?
C911 C910 C908 114.3(15) . . ?
C911 C910 H91A 108.7 . . ?
C908 C910 H91A 108.7 . . ?
C911 C910 H91B 108.7 . . ?
C908 C910 H91B 108.7 . . ?
H91A C910 H91B 107.6 . . ?
C910 C911 C912 108.2(17) . . ?
C910 C911 H91C 110.1 . . ?
C912 C911 H91C 110.1 . . ?
C910 C911 H91D 110.1 . . ?
C912 C911 H91D 110.1 . . ?
H91C C911 H91D 108.4 . . ?
C913 C912 C917 113.8(18) . . ?
C913 C912 C911 114.5(18) . . ?
C917 C912 C911 108(2) . . ?
C913 C912 H912 106.7 . . ?
C917 C912 H912 106.7 . . ?
C911 C912 H912 106.7 . . ?
C907 C913 C914 110.3(16) . . ?
C907 C913 C912 108.7(15) . . ?
C914 C913 C912 111.8(18) . . ?
C907 C913 H913 108.7 . . ?
C914 C913 H913 108.7 . . ?
C912 C913 H913 108.7 . . ?
C913 C914 C915 113.1(17) . . ?
C913 C914 H91E 109.0 . . ?
C915 C914 H91E 109.0 . . ?
C913 C914 H91F 109.0 . . ?
C915 C914 H91F 109.0 . . ?
H91E C914 H91F 107.8 . . ?
C914 C915 C916 107(2) . . ?
C914 C915 H91G 110.2 . . ?
C916 C915 H91G 110.2 . . ?
C914 C915 H91H 110.2 . . ?
C916 C915 H91H 110.2 . . ?
H91G C915 H91H 108.5 . . ?
C922 C916 C917 122(3) . . ?
C922 C916 C915 121(3) . . ?
C917 C916 C915 118(3) . . ?
C918 C917 C919 114(3) . . ?
C918 C917 C916 100(2) . . ?
C919 C917 C916 109(3) . . ?
C918 C917 C912 115(3) . . ?
C919 C917 C912 110(2) . . ?
C916 C917 C912 108(3) . . ?
C917 C918 H91I 109.5 . . ?
C917 C918 H91J 109.5 . . ?
H91I C918 H91J 109.5 . . ?
C917 C918 H91K 109.5 . . ?
H91I C918 H91K 109.5 . . ?
H91J C918 H91K 109.5 . . ?
C917 C919 C920 116(2) . . ?
C917 C919 H91L 108.4 . . ?
C920 C919 H91L 108.4 . . ?
C917 C919 H91M 108.4 . . ?
C920 C919 H91M 108.4 . . ?
H91L C919 H91M 107.4 . . ?
C921 C920 C919 113(3) . . ?
C921 C920 H92A 109.0 . . ?
C919 C920 H92A 109.0 . . ?
C921 C920 H92B 109.0 . . ?
C919 C920 H92B 109.0 . . ?
H92A C920 H92B 107.8 . . ?
C920 C921 O923 120(3) . . ?
C920 C921 C922 119(3) . . ?
O923 C921 C922 121(3) . . ?
C916 C922 C921 129(3) . . ?
C916 C922 H922 115.5 . . ?
C921 C922 H922 115.5 . . ?
C925 C924 Cu10 150.3(17) . . ?
C925 C924 Cu9 132.8(16) . . ?
Cu10 C924 Cu9 75.3(6) . . ?
C925 C924 Cu17 66.6(13) . . ?
Cu10 C924 Cu17 142.7(9) . . ?
Cu9 C924 Cu17 72.1(6) . . ?
C924 C925 C926 155(2) . . ?
C924 C925 Cu17 77.4(13) . . ?
C926 C925 Cu17 127.1(15) . . ?
O927 C926 C925 103.0(15) . . ?
O927 C926 C928 106.8(14) . . ?
C925 C926 C928 113.0(16) . . ?
O927 C926 C931 117.5(14) . . ?
C925 C926 C931 111.2(13) . . ?
C928 C926 C931 105.6(15) . . ?
C926 C928 C929 107.6(16) . . ?
C926 C928 H92C 110.2 . . ?
C929 C928 H92C 110.2 . . ?
C926 C928 H92D 110.2 . . ?
C929 C928 H92D 110.2 . . ?
H92C C928 H92D 108.5 . . ?
C930 C929 C928 102.2(16) . . ?
C930 C929 H92E 111.3 . . ?
C928 C929 H92E 111.3 . . ?
C930 C929 H92F 111.3 . . ?
C928 C929 H92F 111.3 . . ?
H92E C929 H92F 109.2 . . ?
C931 C930 C929 104.8(17) . . ?
C931 C930 C936 112.3(18) . . ?
C929 C930 C936 119.8(17) . . ?
C931 C930 H930 106.3 . . ?
C929 C930 H930 106.3 . . ?
C936 C930 H930 106.3 . . ?
C930 C931 C932 111.0(18) . . ?
C930 C931 C926 101.3(15) . . ?
C932 C931 C926 105.4(15) . . ?
C930 C931 C933 107.7(15) . . ?
C932 C931 C933 110.3(18) . . ?
C926 C931 C933 120.6(14) . . ?
C931 C932 H93A 109.5 . . ?
C931 C932 H93B 109.5 . . ?
H93A C932 H93B 109.5 . . ?
C931 C932 H93C 109.5 . . ?
H93A C932 H93C 109.5 . . ?
H93B C932 H93C 109.5 . . ?
C934 C933 C931 113.7(17) . . ?
C934 C933 H93D 108.8 . . ?
C931 C933 H93D 108.8 . . ?
C934 C933 H93E 108.8 . . ?
C931 C933 H93E 108.8 . . ?
H93D C933 H93E 107.7 . . ?
C935 C934 C933 118(2) . . ?
C935 C934 H93F 107.9 . . ?
C933 C934 H93F 107.9 . . ?
C935 C934 H93G 107.9 . . ?
C933 C934 H93G 107.9 . . ?
H93F C934 H93G 107.2 . . ?
C934 C935 C940 119(2) . . ?
C934 C935 C936 111.5(17) . . ?
C940 C935 C936 105.5(18) . . ?
C934 C935 H935 106.7 . . ?
C940 C935 H935 106.7 . . ?
C936 C935 H935 106.7 . . ?
C937 C936 C930 111(2) . . ?
C937 C936 C935 110.5(18) . . ?
C930 C936 C935 102.8(15) . . ?
C937 C936 H936 110.6 . . ?
C930 C936 H936 110.6 . . ?
C935 C936 H936 110.6 . . ?
C936 C937 C938 115(3) . . ?
C936 C937 H93H 108.5 . . ?
C938 C937 H93H 108.5 . . ?
C936 C937 H93I 108.5 . . ?
C938 C937 H93I 108.5 . . ?
H93H C937 H93I 107.5 . . ?
C937 C938 C939 114(2) . . ?
C937 C938 H93J 108.7 . . ?
C939 C938 H93J 108.7 . . ?
C937 C938 H93K 108.7 . . ?
C939 C938 H93K 108.7 . . ?
H93J C938 H93K 107.6 . . ?
C945 C939 C940 141(2) . . ?
C945 C939 C938 112(2) . . ?
C940 C939 C938 107(2) . . ?
C941 C940 C935 112(2) . . ?
C941 C940 C939 109(2) . . ?
C935 C940 C939 119(2) . . ?
C941 C940 C942 111(2) . . ?
C935 C940 C942 107.7(19) . . ?
C939 C940 C942 97.7(19) . . ?
C940 C941 H94A 109.5 . . ?
C940 C941 H94B 109.5 . . ?
H94A C941 H94B 109.5 . . ?
C940 C941 H94C 109.5 . . ?
H94A C941 H94C 109.5 . . ?
H94B C941 H94C 109.5 . . ?
C943 C942 C940 115(2) . . ?
C943 C942 H94D 108.5 . . ?
C940 C942 H94D 108.5 . . ?
C943 C942 H94E 108.5 . . ?
C940 C942 H94E 108.5 . . ?
H94D C942 H94E 107.5 . . ?
C942 C943 C944 117(2) . . ?
C942 C943 H94F 108.1 . . ?
C944 C943 H94F 108.1 . . ?
C942 C943 H94G 108.1 . . ?
C944 C943 H94G 108.1 . . ?
H94F C943 H94G 107.3 . . ?
O946 C944 C945 125(2) . . ?
O946 C944 C943 121(2) . . ?
C945 C944 C943 113(2) . . ?
C939 C945 C944 118(3) . . ?
C939 C945 H945 120.9 . . ?
C944 C945 H945 120.9 . . ?
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
Cu1 C1 2.024(15) . ?
Cu1 O12 2.035(11) . ?
Cu1 C501 2.183(16) . ?
Cu1 C101 2.205(17) . ?
Cu1 Cu14 2.414(3) . ?
Cu1 Cu5 2.475(3) . ?
Cu1 Cu2 2.482(2) . ?
Cu1 Cu4 2.639(3) . ?
Cu2 C201 1.944(17) . ?
Cu2 C102 2.113(17) . ?
Cu2 C101 2.148(16) . ?
Cu2 C1 2.177(14) . ?
Cu2 Cu16 2.494(3) . ?
Cu2 Cu3 2.750(3) . ?
Cu2 Cu8 2.831(3) . ?
Cu3 C301 1.966(17) . ?
Cu3 C201 2.016(19) . ?
Cu3 C202 2.125(19) . ?
Cu3 Cu4 2.508(3) . ?
Cu3 Cu10 2.608(3) . ?
Cu4 C1 1.983(14) . ?
Cu4 O11 2.033(12) . ?
Cu4 C301 2.159(15) . ?
Cu4 C401 2.348(15) . ?
Cu4 Cu11 2.439(3) . ?
Cu4 Cu5 2.570(3) . ?
Cu5 C501 1.983(17) . ?
Cu5 C401 2.052(15) . ?
Cu5 C402 2.067(15) . ?
Cu5 C1 2.507(14) . ?
Cu5 Cu13 2.829(3) . ?
Cu5 Cu6 2.927(3) . ?
Cu6 C601 1.943(16) . ?
Cu6 C701 2.103(16) . ?
Cu6 C2 2.212(14) . ?
Cu6 C702 2.235(16) . ?
Cu6 Cu12 2.534(3) . ?
Cu6 Cu7 2.549(3) . ?
Cu6 Cu10 2.868(3) . ?
Cu7 C701 1.937(16) . ?
Cu7 C2 2.149(16) . ?
Cu7 C801 2.151(19) . ?
Cu7 O21 2.156(11) . ?
Cu7 C802 2.378(18) . ?
Cu7 Cu8 2.458(2) . ?
Cu7 Cu13 2.543(3) . ?
Cu8 C801 2.018(18) . ?
Cu8 C902 2.102(15) . ?
Cu8 C2 2.116(16) . ?
Cu8 C901 2.123(19) . ?
Cu8 Cu15 2.485(3) . ?
Cu8 Cu9 2.513(3) . ?
Cu9 C2 1.950(15) . ?
Cu9 O22 1.973(14) . ?
Cu9 C924 2.096(18) . ?
Cu9 C901 2.46(2) . ?
Cu9 Cu17 2.476(3) . ?
Cu9 Cu10 2.486(3) . ?
Cu10 C924 1.970(16) . ?
Cu10 C601 2.142(17) . ?
Cu10 C602 2.182(19) . ?
Cu10 C301 2.512(16) . ?
Cu11 O31 2.001(14) . ?
Cu11 C401 2.005(16) . ?
Cu11 C302 2.095(17) . ?
Cu11 C301 2.181(17) . ?
Cu11 Cu12 2.703(3) . ?
Cu12 C601 2.023(18) . ?
Cu12 O704 2.069(11) . ?
Cu12 C401 2.123(15) . ?
Cu12 O32 2.185(14) . ?
Cu12 C402 2.310(15) . ?
Cu13 C701 1.967(16) . ?
Cu13 C501 2.048(17) . ?
Cu13 C502 2.118(17) . ?
Cu13 O804 2.147(13) . ?
Cu13 Cu14 3.016(3) . ?
Cu14 O41 1.955(15) . ?
Cu14 C101 1.963(16) . ?
Cu14 C502 2.102(17) . ?
Cu14 C501 2.125(18) . ?
Cu14 Cu15 2.770(3) . ?
Cu15 C801 2.056(19) . ?
Cu15 O904 2.108(13) . ?
Cu15 C101 2.133(17) . ?
Cu15 O42 2.215(14) . ?
Cu15 C102 2.299(16) . ?
Cu16 C201 2.068(19) . ?
Cu16 C901 2.12(2) . ?
Cu16 O104 2.134(12) . ?
Cu16 O52 2.158(19) . ?
Cu16 C902 2.264(18) . ?
Cu16 Cu17 2.767(3) . ?
Cu17 C901 1.90(2) . ?
Cu17 C925 1.99(2) . ?
Cu17 O51 2.005(19) . ?
Cu17 C924 2.113(18) . ?
F15 C14 1.36(2) . ?
F16 C14 1.36(2) . ?
F17 C14 1.27(2) . ?
F25 C24 1.28(2) . ?
F26 C24 1.37(2) . ?
F27 C24 1.29(2) . ?
F35 C34 1.34(3) . ?
F36 C34 1.25(3) . ?
F37 C34 1.31(3) . ?
F45 C44 1.34(3) . ?
F46 C44 1.38(3) . ?
F47 C44 1.31(3) . ?
F55 C54 1.245(16) . ?
F56 C54 1.245(16) . ?
F57 C54 1.245(16) . ?
O11 C13 1.15(2) . ?
O12 C13 1.34(2) . ?
O21 C23 1.27(2) . ?
O22 C23 1.33(2) . ?
O31 C33 1.25(3) . ?
O32 C33 1.31(3) . ?
O41 C43 1.34(3) . ?
O42 C43 1.18(3) . ?
O51 C53 1.34(3) . ?
O52 C53 1.29(3) . ?
O104 C103 1.385(19) . ?
O104 H104 0.8200 . ?
O123 C121 1.28(2) . ?
O204 C203 1.31(2) . ?
O204 H204 0.8200 . ?
O223 C221 1.24(3) . ?
O304 C303 1.40(2) . ?
O304 H304 0.8200 . ?
O323 C321 1.30(3) . ?
O404 C403 1.41(2) . ?
O404 H404 0.8200 . ?
O423 C421 1.29(2) . ?
O504 C503 1.47(2) . ?
O504 H504 0.8200 . ?
O523 C521 1.31(2) . ?
O604 C603 1.44(2) . ?
O604 H604 0.8200 . ?
O623 C621 1.17(3) . ?
O704 C703 1.44(2) . ?
O704 H704 0.855(15) . ?
O723 C721 1.18(3) . ?
O804 C803 1.45(2) . ?
O804 H804 0.8200 . ?
O823 C821 1.34(3) . ?
O904 C903 1.42(2) . ?
O904 H904 0.8200 . ?
O923 C921 1.29(4) . ?
O927 C926 1.45(2) . ?
O927 H927 0.8200 . ?
O946 C944 1.29(3) . ?
C1 C2 1.34(2) . ?
C13 C14 1.55(3) . ?
C23 C24 1.52(3) . ?
C33 C34 1.46(3) . ?
C43 C44 1.60(3) . ?
C53 C54 1.39(4) . ?
C101 C102 1.30(2) . ?
C102 C103 1.51(2) . ?
C103 C105 1.57(2) . ?
C103 C108 1.61(2) . ?
C105 C106 1.59(2) . ?
C105 H10A 0.9700 . ?
C105 H10B 0.9700 . ?
C106 C107 1.50(3) . ?
C106 H10C 0.9700 . ?
C106 H10D 0.9700 . ?
C107 C113 1.57(2) . ?
C107 C108 1.66(3) . ?
C107 H107 0.9800 . ?
C108 C110 1.53(2) . ?
C108 C109 1.53(3) . ?
C109 H10E 0.9600 . ?
C109 H10F 0.9600 . ?
C109 H10G 0.9600 . ?
C110 C111 1.52(2) . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C111 C112 1.54(2) . ?
C111 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
C112 C113 1.56(2) . ?
C112 C117 1.65(3) . ?
C112 H112 0.9800 . ?
C113 C114 1.50(2) . ?
C113 H113 0.9800 . ?
C114 C115 1.53(3) . ?
C114 H11E 0.9700 . ?
C114 H11F 0.9700 . ?
C115 C116 1.47(3) . ?
C115 H11G 0.9700 . ?
C115 H11H 0.9700 . ?
C116 C122 1.42(3) . ?
C116 C117 1.49(3) . ?
C117 C119 1.51(3) . ?
C117 C118 1.55(3) . ?
C118 H11I 0.9600 . ?
C118 H11J 0.9600 . ?
C118 H11K 0.9600 . ?
C119 C120 1.53(3) . ?
C119 H11L 0.9700 . ?
C119 H11M 0.9700 . ?
C120 C121 1.43(3) . ?
C120 H12A 0.9700 . ?
C120 H12B 0.9700 . ?
C121 C122 1.47(3) . ?
C122 H122 0.9300 . ?
C201 C202 1.23(2) . ?
C202 C203 1.48(2) . ?
C203 C208 1.53(3) . ?
C203 C205 1.78(3) . ?
C205 C206 1.50(3) . ?
C205 H20A 0.9700 . ?
C205 H20B 0.9700 . ?
C206 C207 1.62(3) . ?
C206 H20C 0.9700 . ?
C206 H20D 0.9700 . ?
C207 C213 1.42(3) . ?
C207 C208 1.57(3) . ?
C207 H207 0.9800 . ?
C208 C210 1.51(3) . ?
C208 C209 1.55(2) . ?
C209 H20E 0.9600 . ?
C209 H20F 0.9600 . ?
C209 H20G 0.9600 . ?
C210 C211 1.57(3) . ?
C210 H21A 0.9700 . ?
C210 H21B 0.9700 . ?
C211 C212 1.61(3) . ?
C211 H21C 0.9700 . ?
C211 H21D 0.9700 . ?
C212 C213 1.54(3) . ?
C212 C217 1.59(3) . ?
C212 H212 0.9800 . ?
C213 C214 1.44(3) . ?
C213 H213 0.9800 . ?
C214 C215 1.57(3) . ?
C214 H21E 0.9700 . ?
C214 H21F 0.9700 . ?
C215 C216 1.44(3) . ?
C215 H21G 0.9700 . ?
C215 H21H 0.9700 . ?
C216 C222 1.39(3) . ?
C216 C217 1.49(3) . ?
C217 C219 1.45(3) . ?
C217 C218 1.58(3) . ?
C218 H21I 0.9600 . ?
C218 H21J 0.9600 . ?
C218 H21K 0.9600 . ?
C219 C220 1.61(3) . ?
C219 H21L 0.9700 . ?
C219 H21M 0.9700 . ?
C220 C221 1.45(3) . ?
C220 H22A 0.9700 . ?
C220 H22B 0.9700 . ?
C221 C222 1.36(3) . ?
C222 H222 0.9300 . ?
C301 C302 1.25(2) . ?
C302 C303 1.43(2) . ?
C303 C308 1.58(3) . ?
C303 C305 1.60(2) . ?
C305 C306 1.54(3) . ?
C305 H30A 0.9700 . ?
C305 H30B 0.9700 . ?
C306 C307 1.50(3) . ?
C306 H30C 0.9700 . ?
C306 H30D 0.9700 . ?
C307 C313 1.55(3) . ?
C307 C308 1.55(3) . ?
C307 H307 0.9800 . ?
C308 C309 1.44(4) . ?
C308 C310 1.58(3) . ?
C309 H30E 0.9600 . ?
C309 H30F 0.9600 . ?
C309 H30G 0.9600 . ?
C310 C311 1.52(3) . ?
C310 H31A 0.9700 . ?
C310 H31B 0.9700 . ?
C311 C312 1.50(3) . ?
C311 H31C 0.9700 . ?
C311 H31D 0.9700 . ?
C312 C317 1.52(3) . ?
C312 C313 1.56(2) . ?
C312 H312 0.9800 . ?
C313 C314 1.50(3) . ?
C313 H313 0.9800 . ?
C314 C315 1.60(3) . ?
C314 H31E 0.9700 . ?
C314 H31F 0.9700 . ?
C315 C316 1.53(4) . ?
C315 H31G 0.9700 . ?
C315 H31H 0.9700 . ?
C316 C322 1.41(4) . ?
C316 C317 1.47(4) . ?
C317 C319 1.57(4) . ?
C317 C318 1.62(4) . ?
C318 H31I 0.9600 . ?
C318 H31J 0.9600 . ?
C318 H31K 0.9600 . ?
C319 C320 1.40(4) . ?
C319 H31L 0.9700 . ?
C319 H31M 0.9700 . ?
C320 C321 1.42(4) . ?
C320 H32A 0.9700 . ?
C320 H32B 0.9700 . ?
C321 C322 1.50(3) . ?
C322 H322 0.9300 . ?
C401 C402 1.23(2) . ?
C402 C403 1.53(2) . ?
C403 C405 1.50(3) . ?
C403 C408 1.54(3) . ?
C405 C406 1.52(3) . ?
C405 H40A 0.9700 . ?
C405 H40B 0.9700 . ?
C406 C407 1.52(3) . ?
C406 H40C 0.9700 . ?
C406 H40D 0.9700 . ?
C407 C413 1.54(2) . ?
C407 C408 1.61(2) . ?
C407 H407 0.9800 . ?
C408 C409 1.49(2) . ?
C408 C410 1.54(2) . ?
C409 H40E 0.9600 . ?
C409 H40F 0.9600 . ?
C409 H40G 0.9600 . ?
C410 C411 1.58(2) . ?
C410 H41A 0.9700 . ?
C410 H41B 0.9700 . ?
C411 C412 1.55(2) . ?
C411 H41C 0.9700 . ?
C411 H41D 0.9700 . ?
C412 C413 1.50(3) . ?
C412 C417 1.66(3) . ?
C412 H412 0.9800 . ?
C413 C414 1.42(3) . ?
C413 H413 0.9800 . ?
C414 C415 1.52(3) . ?
C414 H41E 0.9700 . ?
C414 H41F 0.9700 . ?
C415 C416 1.39(3) . ?
C415 H41G 0.9700 . ?
C415 H41H 0.9700 . ?
C416 C422 1.47(3) . ?
C416 C417 1.61(3) . ?
C417 C419 1.43(3) . ?
C417 C418 1.56(3) . ?
C418 H41I 0.9600 . ?
C418 H41J 0.9600 . ?
C418 H41K 0.9600 . ?
C419 C420 1.62(3) . ?
C419 H41L 0.9700 . ?
C419 H41M 0.9700 . ?
C420 C421 1.33(3) . ?
C420 H42A 0.9700 . ?
C420 H42B 0.9700 . ?
C421 C422 1.49(3) . ?
C422 H422 0.9300 . ?
C501 C502 1.24(2) . ?
C502 C503 1.51(2) . ?
C503 C505 1.46(2) . ?
C503 C508 1.52(2) . ?
C505 C506 1.47(2) . ?
C505 H50A 0.9700 . ?
C505 H50B 0.9700 . ?
C506 C507 1.46(2) . ?
C506 H50C 0.9700 . ?
C506 H50D 0.9700 . ?
C507 C508 1.58(2) . ?
C507 C513 1.63(2) . ?
C507 H507 0.9800 . ?
C508 C509 1.48(2) . ?
C508 C510 1.55(2) . ?
C509 H50E 0.9600 . ?
C509 H50F 0.9600 . ?
C509 H50G 0.9600 . ?
C510 C511 1.48(2) . ?
C510 H51A 0.9700 . ?
C510 H51B 0.9700 . ?
C511 C512 1.53(2) . ?
C511 H51C 0.9700 . ?
C511 H51D 0.9700 . ?
C512 C513 1.46(2) . ?
C512 C517 1.60(2) . ?
C512 H512 0.9800 . ?
C513 C514 1.50(2) . ?
C513 H513 0.9800 . ?
C514 C515 1.56(3) . ?
C514 H51E 0.9700 . ?
C514 H51F 0.9700 . ?
C515 C516 1.47(3) . ?
C515 H51G 0.9700 . ?
C515 H51H 0.9700 . ?
C516 C522 1.45(3) . ?
C516 C517 1.53(3) . ?
C517 C519 1.43(3) . ?
C517 C518 1.56(3) . ?
C518 H51I 0.9600 . ?
C518 H51J 0.9600 . ?
C518 H51K 0.9600 . ?
C519 C520 1.59(3) . ?
C519 H51L 0.9700 . ?
C519 H51M 0.9700 . ?
C520 C521 1.48(3) . ?
C520 H52A 0.9700 . ?
C520 H52B 0.9700 . ?
C521 C522 1.32(3) . ?
C522 H522 0.9300 . ?
C601 C602 1.28(3) . ?
C602 C603 1.50(3) . ?
C603 C608 1.44(3) . ?
C603 C605 1.58(3) . ?
C605 C606 1.53(3) . ?
C605 H60A 0.9700 . ?
C605 H60B 0.9700 . ?
C606 C607 1.54(3) . ?
C606 H60C 0.9700 . ?
C606 H60D 0.9700 . ?
C607 C608 1.52(2) . ?
C607 C613 1.59(2) . ?
C607 H607 0.9800 . ?
C608 C610 1.54(3) . ?
C608 C609 1.55(2) . ?
C609 H60E 0.9600 . ?
C609 H60F 0.9600 . ?
C609 H60G 0.9600 . ?
C610 C611 1.52(3) . ?
C610 H61A 0.9700 . ?
C610 H61B 0.9700 . ?
C611 C612 1.48(3) . ?
C611 H61C 0.9700 . ?
C611 H61D 0.9700 . ?
C612 C613 1.53(3) . ?
C612 C617 1.53(3) . ?
C612 H612 0.9800 . ?
C613 C614 1.46(3) . ?
C613 H613 0.9800 . ?
C614 C615 1.56(3) . ?
C614 H61E 0.9700 . ?
C614 H61F 0.9700 . ?
C615 C616 1.41(3) . ?
C615 H61G 0.9700 . ?
C615 H61H 0.9700 . ?
C616 C622 1.30(3) . ?
C616 C617 1.52(3) . ?
C617 C619 1.49(3) . ?
C617 C618 1.53(3) . ?
C618 H61I 0.9600 . ?
C618 H61J 0.9600 . ?
C618 H61K 0.9600 . ?
C619 C620 1.50(3) . ?
C619 H61L 0.9700 . ?
C619 H61M 0.9700 . ?
C620 C621 1.65(3) . ?
C620 H62A 0.9700 . ?
C620 H62B 0.9700 . ?
C621 C622 1.46(3) . ?
C622 H622 0.9300 . ?
C701 C702 1.32(2) . ?
C702 C703 1.43(2) . ?
C703 C705 1.52(2) . ?
C703 C708 1.60(2) . ?
C705 C706 1.51(2) . ?
C705 H70A 0.9700 . ?
C705 H70B 0.9700 . ?
C706 C707 1.56(2) . ?
C706 H70C 0.9700 . ?
C706 H70D 0.9700 . ?
C707 C708 1.45(2) . ?
C707 C713 1.46(3) . ?
C707 H707 0.9800 . ?
C708 C710 1.50(2) . ?
C708 C709 1.55(2) . ?
C709 H70E 0.9600 . ?
C709 H70F 0.9600 . ?
C709 H70G 0.9600 . ?
C710 C711 1.48(3) . ?
C710 H71A 0.9700 . ?
C710 H71B 0.9700 . ?
C711 C712 1.57(3) . ?
C711 H71C 0.9700 . ?
C711 H71D 0.9700 . ?
C712 C713 1.49(3) . ?
C712 C717 1.52(3) . ?
C712 H712 0.9800 . ?
C713 C714 1.57(3) . ?
C713 H713 0.9800 . ?
C714 C715 1.41(3) . ?
C714 H71E 0.9700 . ?
C714 H71F 0.9700 . ?
C715 C716 1.57(3) . ?
C715 H71G 0.9700 . ?
C715 H71H 0.9700 . ?
C716 C722 1.33(3) . ?
C716 C717 1.50(3) . ?
C717 C719 1.58(3) . ?
C717 C718 1.61(3) . ?
C718 H71I 0.9600 . ?
C718 H71J 0.9600 . ?
C718 H71K 0.9600 . ?
C719 C720 1.65(3) . ?
C719 H71L 0.9700 . ?
C719 H71M 0.9700 . ?
C720 C721 1.36(3) . ?
C720 H72A 0.9700 . ?
C720 H72B 0.9700 . ?
C721 C722 1.61(2) . ?
C722 H722 0.9300 . ?
C801 C802 1.29(3) . ?
C802 C803 1.39(3) . ?
C803 C808 1.56(3) . ?
C803 C805 1.62(3) . ?
C805 C806 1.57(3) . ?
C805 H80A 0.9700 . ?
C805 H80B 0.9700 . ?
C806 C807 1.52(3) . ?
C806 H80C 0.9700 . ?
C806 H80D 0.9700 . ?
C807 C808 1.51(3) . ?
C807 C813 1.57(3) . ?
C807 H807 0.9800 . ?
C808 C810 1.50(3) . ?
C808 C809 1.57(3) . ?
C809 H80E 0.9600 . ?
C809 H80F 0.9600 . ?
C809 H80G 0.9600 . ?
C810 C811 1.44(3) . ?
C810 H81A 0.9700 . ?
C810 H81B 0.9700 . ?
C811 C812 1.54(3) . ?
C811 H81C 0.9700 . ?
C811 H81D 0.9700 . ?
C812 C817 1.56(3) . ?
C812 C813 1.57(3) . ?
C812 H812 0.9800 . ?
C813 C814 1.39(3) . ?
C813 H813 0.9800 . ?
C814 C815 1.63(3) . ?
C814 H81E 0.9700 . ?
C814 H81F 0.9700 . ?
C815 C816 1.58(3) . ?
C815 H81G 0.9700 . ?
C815 H81H 0.9700 . ?
C816 C822 1.37(3) . ?
C816 C817 1.41(3) . ?
C817 C819 1.44(3) . ?
C817 C818 1.59(3) . ?
C818 H81I 0.9600 . ?
C818 H81J 0.9600 . ?
C818 H81K 0.9600 . ?
C819 C820 1.39(3) . ?
C819 H81L 0.9700 . ?
C819 H81M 0.9700 . ?
C820 C821 1.44(3) . ?
C820 H82A 0.9700 . ?
C820 H82B 0.9700 . ?
C821 C822 1.28(3) . ?
C822 H822 0.9300 . ?
C901 C902 1.32(3) . ?
C902 C903 1.46(3) . ?
C903 C908 1.51(3) . ?
C903 C905 1.57(2) . ?
C905 C906 1.46(3) . ?
C905 H90A 0.9700 . ?
C905 H90B 0.9700 . ?
C906 C907 1.63(3) . ?
C906 H90C 0.9700 . ?
C906 H90D 0.9700 . ?
C907 C913 1.44(3) . ?
C907 C908 1.57(3) . ?
C907 H907 0.9800 . ?
C908 C909 1.51(3) . ?
C908 C910 1.58(2) . ?
C909 H90E 0.9600 . ?
C909 H90F 0.9600 . ?
C909 H90G 0.9600 . ?
C910 C911 1.53(3) . ?
C910 H91A 0.9700 . ?
C910 H91B 0.9700 . ?
C911 C912 1.67(3) . ?
C911 H91C 0.9700 . ?
C911 H91D 0.9700 . ?
C912 C913 1.51(3) . ?
C912 C917 1.60(4) . ?
C912 H912 0.9800 . ?
C913 C914 1.46(3) . ?
C913 H913 0.9800 . ?
C914 C915 1.60(3) . ?
C914 H91E 0.9700 . ?
C914 H91F 0.9700 . ?
C915 C916 1.66(4) . ?
C915 H91G 0.9700 . ?
C915 H91H 0.9700 . ?
C916 C922 1.22(4) . ?
C916 C917 1.46(4) . ?
C917 C918 1.42(4) . ?
C917 C919 1.45(4) . ?
C918 H91I 0.9600 . ?
C918 H91J 0.9600 . ?
C918 H91K 0.9600 . ?
C919 C920 1.61(4) . ?
C919 H91L 0.9700 . ?
C919 H91M 0.9700 . ?
C920 C921 1.24(4) . ?
C920 H92A 0.9700 . ?
C920 H92B 0.9700 . ?
C921 C922 1.39(4) . ?
C922 H922 0.9300 . ?
C924 C925 1.27(3) . ?
C925 C926 1.50(3) . ?
C926 C928 1.50(3) . ?
C926 C931 1.57(3) . ?
C928 C929 1.54(3) . ?
C928 H92C 0.9700 . ?
C928 H92D 0.9700 . ?
C929 C930 1.51(3) . ?
C929 H92E 0.9700 . ?
C929 H92F 0.9700 . ?
C930 C931 1.51(3) . ?
C930 C936 1.57(3) . ?
C930 H930 0.9800 . ?
C931 C932 1.57(3) . ?
C931 C933 1.59(3) . ?
C932 H93A 0.9600 . ?
C932 H93B 0.9600 . ?
C932 H93C 0.9600 . ?
C933 C934 1.39(3) . ?
C933 H93D 0.9700 . ?
C933 H93E 0.9700 . ?
C934 C935 1.38(3) . ?
C934 H93F 0.9700 . ?
C934 H93G 0.9700 . ?
C935 C940 1.56(3) . ?
C935 C936 1.69(3) . ?
C935 H935 0.9800 . ?
C936 C937 1.44(4) . ?
C936 H936 0.9800 . ?
C937 C938 1.59(3) . ?
C937 H93H 0.9700 . ?
C937 H93I 0.9700 . ?
C938 C939 1.59(4) . ?
C938 H93J 0.9700 . ?
C938 H93K 0.9700 . ?
C939 C945 1.17(3) . ?
C939 C940 1.56(4) . ?
C940 C941 1.45(3) . ?
C940 C942 1.61(4) . ?
C941 H94A 0.9600 . ?
C941 H94B 0.9600 . ?
C941 H94C 0.9600 . ?
C942 C943 1.38(3) . ?
C942 H94D 0.9700 . ?
C942 H94E 0.9700 . ?
C943 C944 1.55(4) . ?
C943 H94F 0.9700 . ?
C943 H94G 0.9700 . ?
C944 C945 1.37(3) . ?
C945 H945 0.9300 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.291 -0.425 0.000 3991.4 622.8 ?
2 0.189 0.339 0.617 24.3 3.4 ?
3 0.811 0.839 0.383 24.3 3.0 ?
