#------------------------------------------------------------------------------
#$Date: 2020-10-04 05:40:10 +0300 (Sun, 04 Oct 2020) $
#$Revision: 256979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517684.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_4517684
loop_
_publ_author_name
'Taggart, Garrett A.'
'Antonio, Alexandra M.'
'Lorzing, Gregory R.'
'Yap, Glenn P. A.'
'Bloch, Eric D.'
_publ_section_title
;
 Tuning the Porosity, Solubility, and Gas-Storage Properties of
 Cuboctahedral Coordination Cages via Amide or Ester Functionalization.
;
_journal_issue                   22
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              24913
_journal_page_last               24919
_journal_paper_doi               10.1021/acsami.0c06434
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C382 H216 Cu24 N24 O144'
_chemical_formula_weight         8970.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                112.573(2)
_cell_angle_beta                 110.846(2)
_cell_angle_gamma                91.041(2)
_cell_formula_units_Z            1
_cell_length_a                   26.9144(9)
_cell_length_b                   28.3903(9)
_cell_length_c                   33.0223(11)
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      44.64
_cell_measurement_theta_min      2.73
_cell_volume                     21421.3(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            222435
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        44.828
_diffrn_reflns_theta_max         44.828
_diffrn_reflns_theta_min         1.575
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.6059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.695
_exptl_crystal_description       block
_exptl_crystal_F_000             4524
_exptl_crystal_size_max          0.525
_exptl_crystal_size_mid          0.412
_exptl_crystal_size_min          0.240
_refine_diff_density_max         2.107
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.814
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2452
_refine_ls_number_reflns         33390
_refine_ls_number_restraints     3620
_refine_ls_restrained_S_all      1.828
_refine_ls_R_factor_all          0.1785
_refine_ls_R_factor_gt           0.1385
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3842
_refine_ls_wR_factor_ref         0.4418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22313
_reflns_number_total             33390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c06434_si_005.cif
_cod_data_source_block           eric254_sq
_cod_depositor_comments
;Adding full bibliography for 4517681--4517688.cif.

 Adding full bibliography for 4517681--4517688.cif.
;
_cod_database_code               4517684
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.622
_shelx_estimated_absorpt_t_max   0.796
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.58697(8) 0.33297(7) 0.65213(7) 0.0742(6) Uani 1 1 d . . . . .
Cu2 Cu 0.61440(8) 0.27920(7) 0.70462(7) 0.0762(6) Uani 1 1 d . . . . .
Cu3 Cu 0.76086(7) 0.61100(6) 0.74224(6) 0.0668(6) Uani 1 1 d . . . . .
Cu4 Cu 0.84877(8) 0.64654(7) 0.82293(7) 0.0711(6) Uani 1 1 d . . . . .
Cu5 Cu 0.31944(7) 0.46495(6) 0.63471(6) 0.0646(6) Uani 1 1 d . . . . .
Cu6 Cu 0.26383(7) 0.45430(6) 0.68346(6) 0.0622(5) Uani 1 1 d . . . . .
Cu7 Cu 0.50129(8) 0.74357(6) 0.72609(7) 0.0738(6) Uani 1 1 d . . . . .
Cu8 Cu 0.50130(8) 0.82236(6) 0.80242(7) 0.0733(6) Uani 1 1 d . . . . .
Cu9 Cu 0.76253(7) 0.36661(7) 0.51239(6) 0.0639(5) Uani 1 1 d . . . . .
Cu10 Cu 0.85050(7) 0.32467(7) 0.51885(6) 0.0659(6) Uani 1 1 d . . . . .
Cu11 Cu 0.68256(9) 0.77685(6) 0.59035(7) 0.0798(7) Uani 1 1 d . . . . .
Cu12 Cu 0.74128(9) 0.86829(6) 0.61923(7) 0.0805(7) Uani 1 1 d . . . . .
O1_1 O 0.6425(4) 0.3885(3) 0.7090(3) 0.0870(17) Uani 1 1 d . U . . .
O2_1 O 0.6676(4) 0.3419(3) 0.7532(3) 0.0883(17) Uani 1 1 d . U . . .
O3_1 O 0.7496(4) 0.5573(3) 0.7631(3) 0.0861(17) Uani 1 1 d . U . . .
O4_1 O 0.8262(4) 0.5850(3) 0.8299(3) 0.0831(17) Uani 1 1 d . U . . .
O5_1 O 0.7699(6) 0.4041(5) 0.9074(4) 0.138(3) Uani 1 1 d . U . . .
N1_1 N 0.8220(6) 0.4645(5) 0.9064(5) 0.1146(17) Uani 1 1 d . U . . .
H1N_1 H 0.853123 0.486055 0.922245 0.138 Uiso 1 1 calc R U . . .
C1_1 C 0.7257(6) 0.4678(5) 0.7750(5) 0.0882(16) Uani 1 1 d . U . . .
H1_1 H 0.703635 0.469441 0.746029 0.106 Uiso 1 1 calc R U . . .
C2_1 C 0.7691(6) 0.5094(5) 0.8096(5) 0.0888(15) Uani 1 1 d D U . . .
C3_1 C 0.8012(7) 0.5066(6) 0.8520(5) 0.0950(16) Uani 1 1 d . U . . .
H3_1 H 0.831578 0.532921 0.874999 0.114 Uiso 1 1 calc R U . . .
C4_1 C 0.7875(7) 0.4642(6) 0.8599(6) 0.1012(15) Uani 1 1 d . U . . .
C5_1 C 0.7475(7) 0.4216(6) 0.8261(5) 0.0951(16) Uani 1 1 d . U . . .
H5_1 H 0.741649 0.391611 0.831218 0.114 Uiso 1 1 calc R U . . .
C6_1 C 0.7155(6) 0.4263(5) 0.7828(5) 0.0902(15) Uani 1 1 d D U . . .
C7_1 C 0.7836(7) 0.5542(5) 0.7996(6) 0.0854(15) Uani 1 1 d D U . . .
C8_1 C 0.6715(6) 0.3799(5) 0.7442(5) 0.0878(15) Uani 1 1 d D U . . .
C9_1 C 0.8110(9) 0.4364(7) 0.9262(7) 0.1265(18) Uani 1 1 d . U . . .
C10_1 C 0.8517(9) 0.4482(7) 0.9763(7) 0.1377(18) Uani 1 1 d . U . . .
H10_1 H 0.888122 0.458235 0.977382 0.165 Uiso 1 1 calc R U . . .
C11_1 C 0.8418(7) 0.4939(4) 1.0128(4) 0.143(2) Uani 1 1 d G U . . .
C12_1 C 0.8860(5) 0.5281(6) 1.0520(5) 0.146(2) Uani 1 1 d G U . . .
H12_1 H 0.921590 0.522942 1.054722 0.176 Uiso 1 1 calc R U . . .
C13_1 C 0.8781(5) 0.5698(5) 1.0873(4) 0.148(2) Uani 1 1 d G U . . .
H13_1 H 0.908309 0.593161 1.114158 0.178 Uiso 1 1 calc R U . . .
C14_1 C 0.8260(7) 0.5773(4) 1.0834(4) 0.148(3) Uani 1 1 d G U . . .
H14_1 H 0.820587 0.605824 1.107555 0.178 Uiso 1 1 calc R U . . .
C15_1 C 0.7818(5) 0.5431(6) 1.0442(5) 0.147(2) Uani 1 1 d G U . . .
H15_1 H 0.746147 0.548268 1.041516 0.177 Uiso 1 1 calc R U . . .
C16_1 C 0.7896(5) 0.5014(5) 1.0089(4) 0.145(2) Uani 1 1 d G U . . .
H16_1 H 0.759427 0.478048 0.982080 0.174 Uiso 1 1 calc R U . . .
C17_1 C 0.8538(6) 0.4011(4) 0.9875(5) 0.144(2) Uani 1 1 d G U . . .
C18_1 C 0.8119(5) 0.3831(5) 0.9961(5) 0.146(2) Uani 1 1 d G U . . .
H18_1 H 0.783361 0.402082 0.997673 0.176 Uiso 1 1 calc R U . . .
C19_1 C 0.8117(5) 0.3375(5) 1.0024(4) 0.149(2) Uani 1 1 d G U . . .
H19_1 H 0.783038 0.325226 1.008325 0.179 Uiso 1 1 calc R U . . .
C20_1 C 0.8534(6) 0.3098(4) 1.0001(5) 0.152(3) Uani 1 1 d G U . . .
H20_1 H 0.853264 0.278579 1.004455 0.182 Uiso 1 1 calc R U . . .
C21_1 C 0.8953(5) 0.3277(5) 0.9915(5) 0.152(2) Uani 1 1 d G U . . .
H21_1 H 0.923813 0.308787 0.989933 0.183 Uiso 1 1 calc R U . . .
C22_1 C 0.8955(5) 0.3734(6) 0.9852(4) 0.150(2) Uani 1 1 d G U . . .
H22_1 H 0.924137 0.385643 0.979281 0.180 Uiso 1 1 calc R U . . .
O1_2 O 0.8053(4) 0.5708(3) 0.7114(3) 0.0749(16) Uani 1 1 d . U . . .
O2_2 O 0.8809(3) 0.6035(3) 0.7787(3) 0.0743(16) Uani 1 1 d . U . . .
O3_2 O 0.8060(3) 0.4236(3) 0.5722(3) 0.0699(16) Uani 1 1 d . U . . .
O4_2 O 0.8838(3) 0.3919(3) 0.5760(3) 0.0677(15) Uani 1 1 d . U . . .
O5_2 O 1.0458(4) 0.5259(3) 0.6667(3) 0.0812(19) Uani 1 1 d . U . . .
N1_2 N 1.0260(5) 0.5253(4) 0.7272(4) 0.0793(15) Uani 1 1 d . U . . .
H1N_2 H 1.039759 0.527329 0.756474 0.095 Uiso 1 1 calc R U . . .
C1_2 C 0.8584(6) 0.5023(5) 0.6618(5) 0.0702(15) Uani 1 1 d . U . . .
H1_2 H 0.820323 0.497941 0.646104 0.084 Uiso 1 1 calc R U . . .
C2_2 C 0.8850(5) 0.5418(5) 0.7081(5) 0.0727(14) Uani 1 1 d D U . . .
C3_2 C 0.9409(6) 0.5491(5) 0.7298(5) 0.0745(15) Uani 1 1 d . U . . .
H3_2 H 0.959338 0.575722 0.760965 0.089 Uiso 1 1 calc R U . . .
C4_2 C 0.9711(6) 0.5170(5) 0.7057(5) 0.0750(14) Uani 1 1 d . U . . .
C5_2 C 0.9427(5) 0.4787(5) 0.6589(5) 0.0713(15) Uani 1 1 d . U . . .
H5_2 H 0.961872 0.458970 0.641043 0.086 Uiso 1 1 calc R U . . .
C6_2 C 0.8866(5) 0.4700(4) 0.6390(4) 0.0689(14) Uani 1 1 d D U . . .
C7_2 C 0.8541(6) 0.5738(5) 0.7355(5) 0.0740(14) Uani 1 1 d D U . . .
C8_2 C 0.8572(5) 0.4251(5) 0.5926(4) 0.0682(14) Uani 1 1 d D U . . .
C9_2 C 1.0609(6) 0.5305(5) 0.7083(5) 0.0820(15) Uani 1 1 d . U . . .
C10_2 C 1.1220(6) 0.5424(6) 0.7383(5) 0.0877(14) Uani 1 1 d . U . . .
H10_2 H 1.138062 0.516267 0.718640 0.105 Uiso 1 1 calc R U . . .
C11_2 C 1.1477(4) 0.5938(3) 0.7470(3) 0.0910(16) Uani 1 1 d G U . . .
C12_2 C 1.1213(3) 0.6360(4) 0.7538(3) 0.0930(18) Uani 1 1 d G U . . .
H12_2 H 1.084956 0.631832 0.751116 0.112 Uiso 1 1 calc R U . . .
C13_2 C 1.1479(4) 0.6843(3) 0.7646(3) 0.0957(19) Uani 1 1 d G U . . .
H13_2 H 1.129864 0.713179 0.769233 0.115 Uiso 1 1 calc R U . . .
C14_2 C 1.2011(4) 0.6904(3) 0.7685(3) 0.097(2) Uani 1 1 d G U . . .
H14_2 H 1.219289 0.723444 0.775874 0.116 Uiso 1 1 calc R U . . .
C15_2 C 1.2275(3) 0.6482(4) 0.7617(3) 0.0965(19) Uani 1 1 d G U . . .
H15_2 H 1.263807 0.652363 0.764400 0.116 Uiso 1 1 calc R U . . .
C16_2 C 1.2008(4) 0.5999(3) 0.7509(3) 0.0939(18) Uani 1 1 d G U . . .
H16_2 H 1.218900 0.571016 0.746283 0.113 Uiso 1 1 calc R U . . .
C17_2 C 1.1352(4) 0.5338(4) 0.7850(3) 0.0933(16) Uani 1 1 d G U . . .
C18_2 C 1.1329(4) 0.4842(3) 0.7835(3) 0.0965(18) Uani 1 1 d G U . . .
H18_2 H 1.122809 0.454859 0.753858 0.116 Uiso 1 1 calc R U . . .
C19_2 C 1.1452(4) 0.4776(3) 0.8253(4) 0.0987(19) Uani 1 1 d G U . . .
H19_2 H 1.143631 0.443637 0.824309 0.118 Uiso 1 1 calc R U . . .
C20_2 C 1.1600(4) 0.5205(4) 0.8687(3) 0.1002(19) Uani 1 1 d G U . . .
H20_2 H 1.168434 0.515954 0.897291 0.120 Uiso 1 1 calc R U . . .
C21_2 C 1.1623(4) 0.5701(3) 0.8702(3) 0.1006(19) Uani 1 1 d G U . . .
H21_2 H 1.172416 0.599493 0.899823 0.121 Uiso 1 1 calc R U . . .
C22_2 C 1.1500(4) 0.5768(3) 0.8283(4) 0.0977(18) Uani 1 1 d G U . . .
H22_2 H 1.151595 0.610716 0.829372 0.117 Uiso 1 1 calc R U . . .
O1_3 O 0.2604(3) 0.4989(3) 0.6113(3) 0.0702(15) Uani 1 1 d . U . . .
O2_3 O 0.2129(3) 0.4888(3) 0.6527(3) 0.0685(15) Uani 1 1 d . U . . .
O3_3 O 0.2102(3) 0.6016(3) 0.5213(3) 0.0670(15) Uani 1 1 d . U . . .
O4_3 O 0.1382(3) 0.6427(3) 0.5198(3) 0.0683(15) Uani 1 1 d . U . . .
O5_3 O 0.0263(4) 0.6443(4) 0.5902(3) 0.0925(19) Uani 1 1 d . U . . .
N1_3 N 0.0615(4) 0.5865(4) 0.6187(4) 0.0768(14) Uani 1 1 d . U . . .
H1N_3 H 0.057302 0.568334 0.634084 0.092 Uiso 1 1 calc R U . . .
C1_3 C 0.1950(5) 0.5604(5) 0.5805(4) 0.0677(14) Uani 1 1 d . U . . .
H1_3 H 0.225588 0.553999 0.572532 0.081 Uiso 1 1 calc R U . . .
C2_3 C 0.1850(5) 0.5400(5) 0.6084(4) 0.0683(13) Uani 1 1 d D U . . .
C3_3 C 0.1416(5) 0.5492(5) 0.6219(4) 0.0692(14) Uani 1 1 d . U . . .
H3_3 H 0.135582 0.534532 0.641590 0.083 Uiso 1 1 calc R U . . .
C4_3 C 0.1063(6) 0.5807(5) 0.6059(5) 0.0725(13) Uani 1 1 d . U . . .
C5_3 C 0.1151(5) 0.6018(5) 0.5758(4) 0.0708(14) Uani 1 1 d . U . . .
H5_3 H 0.091387 0.622538 0.564612 0.085 Uiso 1 1 calc R U . . .
C6_3 C 0.1598(5) 0.5916(5) 0.5630(4) 0.0682(13) Uani 1 1 d D U . . .
C7_3 C 0.2230(5) 0.5074(5) 0.6261(4) 0.0686(14) Uani 1 1 d D U . . .
C8_3 C 0.1707(5) 0.6156(5) 0.5334(4) 0.0675(13) Uani 1 1 d D U . . .
C9_3 C 0.0253(6) 0.6157(6) 0.6106(5) 0.0853(14) Uani 1 1 d . U . . .
C10_3 C -0.0217(6) 0.6116(6) 0.6266(5) 0.0934(15) Uani 1 1 d . U . . .
H10_3 H -0.019569 0.580845 0.634525 0.112 Uiso 1 1 calc R U . . .
C11_3 C -0.0147(4) 0.6589(4) 0.6724(3) 0.1039(17) Uani 1 1 d G U . . .
C12_3 C -0.0440(4) 0.6528(3) 0.6977(4) 0.1085(19) Uani 1 1 d G U . . .
H12_3 H -0.068096 0.621210 0.685616 0.130 Uiso 1 1 calc R U . . .
C13_3 C -0.0381(4) 0.6928(4) 0.7408(4) 0.114(2) Uani 1 1 d G U . . .
H13_3 H -0.058178 0.688609 0.758131 0.136 Uiso 1 1 calc R U . . .
C14_3 C -0.0029(4) 0.7390(4) 0.7586(3) 0.116(2) Uani 1 1 d G U . . .
H14_3 H 0.001150 0.766368 0.787995 0.139 Uiso 1 1 calc R U . . .
C15_3 C 0.0265(4) 0.7452(3) 0.7332(4) 0.114(2) Uani 1 1 d G U . . .
H15_3 H 0.050562 0.776728 0.745345 0.137 Uiso 1 1 calc R U . . .
C16_3 C 0.0206(4) 0.7051(4) 0.6901(4) 0.110(2) Uani 1 1 d G U . . .
H16_3 H 0.040645 0.709330 0.672830 0.132 Uiso 1 1 calc R U . . .
C17_3 C -0.0752(3) 0.6012(4) 0.5876(3) 0.0956(16) Uani 1 1 d G U . . .
C18_3 C -0.1074(4) 0.5526(4) 0.5669(4) 0.0979(19) Uani 1 1 d G U . . .
H18_3 H -0.094876 0.526859 0.577847 0.118 Uiso 1 1 calc R U . . .
C19_3 C -0.1578(4) 0.5417(3) 0.5302(3) 0.101(2) Uani 1 1 d G U . . .
H19_3 H -0.179773 0.508440 0.516080 0.121 Uiso 1 1 calc R U . . .
C20_3 C -0.1761(3) 0.5793(4) 0.5142(3) 0.102(2) Uani 1 1 d G U . . .
H20_3 H -0.210542 0.571855 0.489170 0.123 Uiso 1 1 calc R U . . .
C21_3 C -0.1439(4) 0.6279(4) 0.5350(3) 0.101(2) Uani 1 1 d G U . . .
H21_3 H -0.156414 0.653690 0.524027 0.121 Uiso 1 1 calc R U . . .
C22_3 C -0.0935(4) 0.6389(3) 0.5716(3) 0.0984(19) Uani 1 1 d G U . . .
H22_3 H -0.071516 0.672111 0.585794 0.118 Uiso 1 1 calc R U . . .
O1_4 O 0.3566(4) 0.5315(3) 0.6896(3) 0.0811(17) Uani 1 1 d . U . . .
O2_4 O 0.3090(4) 0.5221(3) 0.7305(3) 0.0832(17) Uani 1 1 d . U . . .
O3_4 O 0.4612(4) 0.7036(3) 0.7439(3) 0.0874(17) Uani 1 1 d . U . . .
O4_4 O 0.4604(4) 0.7701(3) 0.8091(3) 0.0862(18) Uani 1 1 d . U . . .
O5_4 O 0.3257(5) 0.6121(5) 0.8741(4) 0.138(3) Uani 1 1 d . U . . .
N1_4 N 0.3754(6) 0.6854(5) 0.8829(5) 0.1127(17) Uani 1 1 d . U . . .
H1N_4 H 0.389582 0.717946 0.902907 0.135 Uiso 1 1 calc R U . . .
C1_4 C 0.3977(6) 0.6342(5) 0.7534(5) 0.0894(16) Uani 1 1 d . U . . .
H1_4 H 0.403628 0.623109 0.724752 0.107 Uiso 1 1 calc R U . . .
C2_4 C 0.3684(6) 0.6002(5) 0.7617(5) 0.0890(15) Uani 1 1 d D U . . .
C3_4 C 0.3601(6) 0.6163(5) 0.8027(5) 0.0941(16) Uani 1 1 d . U . . .
H3_4 H 0.339164 0.592848 0.807195 0.113 Uiso 1 1 calc R U . . .
C4_4 C 0.3822(7) 0.6676(6) 0.8394(6) 0.1004(15) Uani 1 1 d . U . . .
C5_4 C 0.4106(6) 0.7019(6) 0.8309(5) 0.0954(16) Uani 1 1 d . U . . .
H5_4 H 0.424788 0.736656 0.854122 0.114 Uiso 1 1 calc R U . . .
C6_4 C 0.4180(6) 0.6851(5) 0.7884(5) 0.0902(15) Uani 1 1 d D U . . .
C7_4 C 0.3413(6) 0.5479(5) 0.7233(5) 0.0834(15) Uani 1 1 d D U . . .
C8_4 C 0.4475(6) 0.7233(5) 0.7792(5) 0.0877(15) Uani 1 1 d D U . . .
C9_4 C 0.3498(8) 0.6581(7) 0.8970(6) 0.1243(17) Uani 1 1 d . U . . .
C10_4 C 0.3480(9) 0.6887(7) 0.9470(7) 0.1351(18) Uani 1 1 d . U . . .
H10_4 H 0.379808 0.717727 0.965699 0.162 Uiso 1 1 calc R U . . .
C11_4 C 0.2995(5) 0.7123(5) 0.9440(5) 0.137(2) Uani 1 1 d G U . . .
C12_4 C 0.2551(6) 0.6987(4) 0.9013(4) 0.138(2) Uani 1 1 d G U . . .
H12_4 H 0.255583 0.673563 0.872462 0.166 Uiso 1 1 calc R U . . .
C13_4 C 0.2099(5) 0.7218(5) 0.9007(4) 0.139(2) Uani 1 1 d G U . . .
H13_4 H 0.179574 0.712559 0.871542 0.166 Uiso 1 1 calc R U . . .
C14_4 C 0.2092(5) 0.7586(5) 0.9429(5) 0.139(2) Uani 1 1 d G U . . .
H14_4 H 0.178331 0.774418 0.942509 0.166 Uiso 1 1 calc R U . . .
C15_4 C 0.2536(6) 0.7722(4) 0.9856(4) 0.138(2) Uani 1 1 d G U . . .
H15_4 H 0.253096 0.797282 1.014395 0.166 Uiso 1 1 calc R U . . .
C16_4 C 0.2988(5) 0.7490(5) 0.9861(4) 0.138(2) Uani 1 1 d G U . . .
H16_4 H 0.329106 0.758287 1.015315 0.166 Uiso 1 1 calc R U . . .
C17_4 C 0.3583(7) 0.6503(5) 0.9706(5) 0.144(2) Uani 1 1 d G U . . .
C18_4 C 0.3137(5) 0.6155(5) 0.9599(4) 0.147(2) Uani 1 1 d G U . . .
H18_4 H 0.279072 0.615613 0.938399 0.177 Uiso 1 1 calc R U . . .
C19_4 C 0.3197(5) 0.5804(5) 0.9806(5) 0.151(2) Uani 1 1 d G U . . .
H19_4 H 0.289156 0.556637 0.973254 0.181 Uiso 1 1 calc R U . . .
C20_4 C 0.3703(7) 0.5802(5) 1.0120(5) 0.154(3) Uani 1 1 d G U . . .
H20_4 H 0.374388 0.556297 1.026152 0.184 Uiso 1 1 calc R U . . .
C21_4 C 0.4149(5) 0.6151(6) 1.0227(4) 0.154(2) Uani 1 1 d G U . . .
H21_4 H 0.449537 0.614934 1.044197 0.184 Uiso 1 1 calc R U . . .
C22_4 C 0.4089(5) 0.6501(5) 1.0020(5) 0.150(2) Uani 1 1 d G U . . .
H22_4 H 0.439454 0.673910 1.009342 0.180 Uiso 1 1 calc R U . . .
O1_5 O 0.7902(4) 0.6717(3) 0.7374(3) 0.0921(18) Uani 1 1 d . U . . .
O2_5 O 0.8620(4) 0.7031(3) 0.8070(4) 0.0942(18) Uani 1 1 d . U . . .
O3_5 O 0.7407(4) 0.7716(3) 0.6435(3) 0.0940(18) Uani 1 1 d . U . . .
O4_5 O 0.7899(4) 0.8512(3) 0.6691(3) 0.0962(18) Uani 1 1 d . U . . .
O5_5 O 0.9928(6) 0.8367(5) 0.8705(5) 0.149(3) Uani 1 1 d . U . . .
N1_5 N 0.9453(6) 0.8724(5) 0.8191(5) 0.1259(19) Uani 1 1 d . U . . .
H1N_5 H 0.945853 0.900001 0.813103 0.151 Uiso 1 1 calc R U . . .
C1_5 C 0.8095(7) 0.7587(5) 0.7226(6) 0.0976(17) Uani 1 1 d . U . . .
H1_5 H 0.779355 0.732151 0.699804 0.117 Uiso 1 1 calc R U . . .
C2_5 C 0.8426(7) 0.7519(5) 0.7610(6) 0.0981(16) Uani 1 1 d D U . . .
C3_5 C 0.8900(7) 0.7899(5) 0.7950(6) 0.1043(17) Uani 1 1 d . U . . .
H3_5 H 0.913386 0.785404 0.822115 0.125 Uiso 1 1 calc R U . . .
C4_5 C 0.9011(8) 0.8333(6) 0.7880(6) 0.1109(17) Uani 1 1 d . U . . .
C5_5 C 0.8654(7) 0.8402(6) 0.7496(6) 0.1050(18) Uani 1 1 d . U . . .
H5_5 H 0.872594 0.870789 0.745739 0.126 Uiso 1 1 calc R U . . .
C6_5 C 0.8171(6) 0.8020(5) 0.7149(5) 0.0992(16) Uani 1 1 d D U . . .
C7_5 C 0.8285(7) 0.7050(5) 0.7693(6) 0.0940(16) Uani 1 1 d D U . . .
C8_5 C 0.7788(6) 0.8098(6) 0.6731(5) 0.0962(16) Uani 1 1 d D U . . .
C9_5 C 0.9900(9) 0.8745(8) 0.8593(8) 0.142(2) Uani 1 1 d . U . . .
C10_5 C 1.0379(10) 0.9157(8) 0.8773(8) 0.153(2) Uani 1 1 d . U . . .
C11_5 C 1.0784(5) 0.8899(5) 0.8577(6) 0.161(2) Uani 1 1 d G U . . .
C12_5 C 1.0834(6) 0.8994(5) 0.8209(6) 0.164(3) Uani 1 1 d G U . . .
H12_5 H 1.060804 0.919837 0.808121 0.197 Uiso 1 1 calc R U . . .
C13_5 C 1.1215(7) 0.8790(6) 0.8028(4) 0.166(3) Uani 1 1 d G U . . .
H13_5 H 1.124881 0.885532 0.777692 0.200 Uiso 1 1 calc R U . . .
C14_5 C 1.1545(5) 0.8491(5) 0.8215(6) 0.168(3) Uani 1 1 d G U . . .
H14_5 H 1.180543 0.835201 0.809158 0.201 Uiso 1 1 calc R U . . .
C15_5 C 1.1495(6) 0.8396(5) 0.8583(6) 0.167(3) Uani 1 1 d G U . . .
H15_5 H 1.172127 0.819175 0.871053 0.200 Uiso 1 1 calc R U . . .
C16_5 C 1.1115(7) 0.8600(6) 0.8764(5) 0.165(3) Uani 1 1 d G U . . .
H16_5 H 1.108051 0.853481 0.901483 0.198 Uiso 1 1 calc R U . . .
C17_5 C 1.0492(10) 0.9457(8) 0.9345(8) 0.162(4) Uani 1 1 d . U . . .
O1_6 O 0.7210(4) 0.7493(3) 0.5486(3) 0.0878(18) Uani 1 1 d . U . . .
O2_6 O 0.7726(4) 0.8262(3) 0.5749(3) 0.0902(18) Uani 1 1 d . U . . .
O3_6 O 0.7239(4) 0.6022(3) 0.4138(3) 0.0801(17) Uani 1 1 d . U . . .
O4_6 O 0.7715(4) 0.6111(3) 0.3722(3) 0.0818(17) Uani 1 1 d . U . . .
O5_6 O 0.8907(6) 0.8725(5) 0.5313(5) 0.148(3) Uani 1 1 d . U . . .
N1_6 N 0.8782(6) 0.7934(5) 0.4678(5) 0.1160(19) Uani 1 1 d . U . . .
H1N_6 H 0.888799 0.778035 0.444370 0.139 Uiso 1 1 calc R U . . .
C1_6 C 0.7629(7) 0.7038(5) 0.4806(5) 0.0885(17) Uani 1 1 d . U . . .
H1_6 H 0.736632 0.683386 0.483038 0.106 Uiso 1 1 calc R U . . .
C2_6 C 0.7810(6) 0.7555(5) 0.5125(5) 0.0907(15) Uani 1 1 d D U . . .
C3_6 C 0.8204(7) 0.7840(5) 0.5102(5) 0.0967(17) Uani 1 1 d . U . . .
H3_6 H 0.834195 0.819022 0.532711 0.116 Uiso 1 1 calc R U . . .
C4_6 C 0.8402(7) 0.7622(5) 0.4751(6) 0.1027(16) Uani 1 1 d . U . . .
C5_6 C 0.8211(7) 0.7111(5) 0.4425(5) 0.0950(17) Uani 1 1 d . U . . .
H5_6 H 0.834647 0.696674 0.418300 0.114 Uiso 1 1 calc R U . . .
C6_6 C 0.7825(6) 0.6812(4) 0.4450(5) 0.0884(15) Uani 1 1 d D U . . .
C7_6 C 0.7561(7) 0.7791(5) 0.5485(5) 0.0889(16) Uani 1 1 d D U . . .
C8_6 C 0.7561(6) 0.6273(4) 0.4069(5) 0.0828(15) Uani 1 1 d D U . . .
C9_6 C 0.8971(8) 0.8443(7) 0.4957(7) 0.129(2) Uani 1 1 d . U . . .
C10_6 C 0.9343(9) 0.8632(7) 0.4721(7) 0.138(3) Uani 1 1 d . U . . .
O1_7 O 0.5419(4) 0.7954(3) 0.7185(3) 0.0918(18) Uani 1 1 d . U . . .
O2_7 O 0.5434(4) 0.8624(3) 0.7835(3) 0.0930(18) Uani 1 1 d . U . . .
O3_7 O 0.6517(5) 0.8169(3) 0.6357(3) 0.0988(19) Uani 1 1 d . U . . .
O4_7 O 0.6991(5) 0.8958(3) 0.6587(3) 0.0994(18) Uani 1 1 d . U . . .
O5_7 O 0.6240(6) 1.0229(5) 0.8501(5) 0.158(3) Uani 1 1 d . U . . .
N1_7 N 0.6489(7) 1.0170(5) 0.7910(5) 0.1333(19) Uani 1 1 d . U . . .
H1N_7 H 0.663001 1.035234 0.780107 0.160 Uiso 1 1 calc R U . . .
C1_7 C 0.6108(7) 0.8563(5) 0.7052(5) 0.1015(17) Uani 1 1 d . U . . .
H1_7 H 0.602105 0.820166 0.685344 0.122 Uiso 1 1 calc R U . . .
C2_7 C 0.5911(7) 0.8756(5) 0.7405(6) 0.1014(16) Uani 1 1 d D U . . .
C3_7 C 0.6034(7) 0.9290(5) 0.7698(6) 0.1086(17) Uani 1 1 d . U . . .
H3_7 H 0.590814 0.943024 0.794706 0.130 Uiso 1 1 calc R U . . .
C4_7 C 0.6354(8) 0.9612(6) 0.7611(6) 0.1161(17) Uani 1 1 d . U . . .
C5_7 C 0.6575(8) 0.9410(5) 0.7275(6) 0.1098(18) Uani 1 1 d . U . . .
H5_7 H 0.682168 0.962708 0.724703 0.132 Uiso 1 1 calc R U . . .
C6_7 C 0.6431(7) 0.8882(5) 0.6979(5) 0.1034(16) Uani 1 1 d D U . . .
C7_7 C 0.5550(7) 0.8426(5) 0.7489(6) 0.0949(16) Uani 1 1 d D U . . .
C8_7 C 0.6673(7) 0.8656(5) 0.6618(5) 0.0997(17) Uani 1 1 d D U . . .
C9_7 C 0.6438(10) 1.0453(8) 0.8314(8) 0.150(2) Uani 1 1 d . U . . .
C10_7 C 0.6582(6) 1.1070(8) 0.8524(7) 0.164(2) Uani 1 1 d D U . . .
H10_7 H 0.655626 1.116653 0.825766 0.197 Uiso 1 1 calc R U . . .
C11_7 C 0.7165(5) 1.1152(6) 0.8835(5) 0.172(2) Uani 1 1 d DG U . . .
C12_7 C 0.7452(8) 1.1559(6) 0.8828(5) 0.176(3) Uani 1 1 d G U . . .
H12_7 H 0.727623 1.171583 0.862094 0.211 Uiso 1 1 calc R U . . .
C13_7 C 0.7996(7) 1.1736(5) 0.9125(6) 0.179(3) Uani 1 1 d G U . . .
H13_7 H 0.819221 1.201464 0.912107 0.214 Uiso 1 1 calc R U . . .
C14_7 C 0.8253(5) 1.1507(6) 0.9429(5) 0.180(3) Uani 1 1 d G U . . .
H14_7 H 0.862461 1.162800 0.963190 0.216 Uiso 1 1 calc R U . . .
C15_7 C 0.7965(7) 1.1100(6) 0.9435(5) 0.180(3) Uani 1 1 d G U . . .
H15_7 H 0.814104 1.094256 0.964260 0.216 Uiso 1 1 calc R U . . .
C16_7 C 0.7421(7) 1.0922(5) 0.9138(6) 0.177(3) Uani 1 1 d DG U . . .
H16_7 H 0.722507 1.064373 0.914246 0.212 Uiso 1 1 calc R U . . .
C17_7 C 0.6216(6) 1.1321(5) 0.8730(6) 0.171(2) Uani 1 1 d G U . . .
C18_7 C 0.5890(7) 1.1610(6) 0.8526(5) 0.176(3) Uani 1 1 d G U . . .
H18_7 H 0.589867 1.162708 0.824697 0.211 Uiso 1 1 calc R U . . .
C19_7 C 0.5550(6) 1.1876(5) 0.8731(6) 0.177(3) Uani 1 1 d G U . . .
H19_7 H 0.532733 1.207380 0.859148 0.213 Uiso 1 1 calc R U . . .
C20_7 C 0.5537(6) 1.1851(5) 0.9139(6) 0.177(3) Uani 1 1 d G U . . .
H20_7 H 0.530529 1.203278 0.927935 0.213 Uiso 1 1 calc R U . . .
C21_7 C 0.5864(7) 1.1562(6) 0.9343(5) 0.176(3) Uani 1 1 d G U . . .
H21_7 H 0.585460 1.154505 0.962272 0.211 Uiso 1 1 calc R U . . .
C22_7 C 0.6203(6) 1.1296(5) 0.9139(6) 0.174(3) Uani 1 1 d G U . . .
H22_7 H 0.642595 1.109832 0.927823 0.208 Uiso 1 1 calc R U . . .
O1_8 O 0.7260(4) 0.6556(3) 0.7813(3) 0.0869(18) Uani 1 1 d . U . . .
O2_8 O 0.8002(4) 0.6839(3) 0.8512(3) 0.0889(18) Uani 1 1 d . U . . .
O3_8 O 0.5702(4) 0.7388(3) 0.7721(3) 0.0893(18) Uani 1 1 d . U . . .
O4_8 O 0.5678(4) 0.8047(3) 0.8368(3) 0.0883(18) Uani 1 1 d . U . . .
O5_8 O 0.8164(6) 0.7834(5) 0.9980(5) 0.164(3) Uani 1 1 d . U . . .
N1_8 N 0.7357(6) 0.8125(5) 0.9707(5) 0.122(2) Uani 1 1 d . U . . .
H1N_8 H 0.714467 0.833168 0.980601 0.147 Uiso 1 1 calc R U . . .
C1_8 C 0.6700(7) 0.7242(6) 0.8225(5) 0.0929(17) Uani 1 1 d . U . . .
H1_8 H 0.653494 0.702529 0.789326 0.111 Uiso 1 1 calc R U . . .
C2_8 C 0.7213(6) 0.7199(5) 0.8506(5) 0.0938(16) Uani 1 1 d D U . . .
C3_8 C 0.7437(7) 0.7489(6) 0.9002(5) 0.1006(18) Uani 1 1 d . U . . .
H3_8 H 0.778315 0.745270 0.918733 0.121 Uiso 1 1 calc R U . . .
C4_8 C 0.7159(7) 0.7825(6) 0.9219(6) 0.1069(17) Uani 1 1 d . U . . .
C5_8 C 0.6640(7) 0.7900(6) 0.8939(5) 0.0998(18) Uani 1 1 d . U . . .
H5_8 H 0.644520 0.813523 0.908589 0.120 Uiso 1 1 calc R U . . .
C6_8 C 0.6438(6) 0.7619(6) 0.8451(5) 0.0938(16) Uani 1 1 d D U . . .
C7_8 C 0.7520(7) 0.6836(5) 0.8262(6) 0.0894(16) Uani 1 1 d D U . . .
C8_8 C 0.5900(6) 0.7685(6) 0.8148(5) 0.0895(16) Uani 1 1 d D U . . .
C9_8 C 0.7799(9) 0.8145(8) 1.0030(7) 0.137(2) Uani 1 1 d . U . . .
C10_8 C 0.7866(9) 0.8443(8) 1.0581(7) 0.148(4) Uani 1 1 d . U . . .
O1_9 O 0.5343(4) 0.3540(4) 0.6802(4) 0.0916(17) Uani 1 1 d . U . . .
O2_9 O 0.5587(4) 0.3109(4) 0.7276(3) 0.0912(18) Uani 1 1 d . U . . .
O3_9 O 0.3700(4) 0.4290(3) 0.6677(3) 0.0843(17) Uani 1 1 d . U . . .
O4_9 O 0.3225(4) 0.4212(3) 0.7100(3) 0.0857(17) Uani 1 1 d . U . . .
O5_9 O 0.3616(5) 0.3649(5) 0.8215(5) 0.139(3) Uani 1 1 d . U . . .
N1_9 N 0.4404(6) 0.3422(5) 0.8157(5) 0.1117(17) Uani 1 1 d . U . . .
H1N_9 H 0.468686 0.330307 0.829161 0.134 Uiso 1 1 calc R U . . .
C1_9 C 0.4455(6) 0.3778(5) 0.7050(5) 0.0915(16) Uani 1 1 d . U . . .
H1_9 H 0.447591 0.385632 0.680084 0.110 Uiso 1 1 calc R U . . .
C2_9 C 0.4845(6) 0.3539(6) 0.7265(6) 0.0932(15) Uani 1 1 d D U . . .
C3_9 C 0.4823(7) 0.3414(6) 0.7628(6) 0.0974(16) Uani 1 1 d . U . . .
H3_9 H 0.509306 0.324933 0.776928 0.117 Uiso 1 1 calc R U . . .
C4_9 C 0.4405(7) 0.3532(6) 0.7782(6) 0.1016(16) Uani 1 1 d . U . . .
C5_9 C 0.4006(7) 0.3781(6) 0.7572(6) 0.0962(16) Uani 1 1 d . U . . .
H5_9 H 0.372065 0.386878 0.767658 0.115 Uiso 1 1 calc R U . . .
C6_9 C 0.4044(6) 0.3899(6) 0.7196(5) 0.0913(15) Uani 1 1 d D U . . .
C7_9 C 0.5293(6) 0.3368(6) 0.7092(6) 0.0914(16) Uani 1 1 d D U . . .
C8_9 C 0.3607(6) 0.4152(6) 0.6959(5) 0.0863(15) Uani 1 1 d D U . . .
C9_9 C 0.4046(9) 0.3471(7) 0.8327(7) 0.1220(19) Uani 1 1 d . U . . .
C10_9 C 0.4234(8) 0.3295(8) 0.8781(7) 0.128(2) Uani 1 1 d . U . . .
C11_9 C 0.4056(9) 0.2757(8) 0.8572(7) 0.140(3) Uani 1 1 d . U . . .
C17_9 C 0.4028(8) 0.3623(8) 0.9167(7) 0.135(3) Uani 1 1 d . U . . .
O1_10 O 0.6435(4) 0.3039(3) 0.6307(3) 0.0829(17) Uani 1 1 d . U . . .
O2_10 O 0.6685(4) 0.2583(3) 0.6759(3) 0.0825(16) Uani 1 1 d . U . . .
O3_10 O 0.7523(4) 0.3283(3) 0.5479(3) 0.0784(16) Uani 1 1 d . U . . .
O4_10 O 0.8303(4) 0.2972(3) 0.5580(3) 0.0787(16) Uani 1 1 d . U . . .
O5_10 O 0.8015(6) 0.1552(5) 0.6754(5) 0.149(3) Uani 1 1 d . U . . .
N1_10 N 0.8492(6) 0.2183(5) 0.6753(5) 0.1139(19) Uani 1 1 d . U . . .
H1N_10 H 0.881547 0.235257 0.683802 0.137 Uiso 1 1 calc R U . . .
C1_10 C 0.7306(6) 0.2879(5) 0.6053(5) 0.0851(15) Uani 1 1 d . U . . .
H1_10 H 0.705688 0.306753 0.592428 0.102 Uiso 1 1 calc R U . . .
C2_10 C 0.7207(6) 0.2658(6) 0.6334(5) 0.0865(14) Uani 1 1 d D U . . .
C3_10 C 0.7578(6) 0.2416(6) 0.6538(6) 0.0930(16) Uani 1 1 d . U . . .
H3_10 H 0.750451 0.226536 0.672742 0.112 Uiso 1 1 calc R U . . .
C4_10 C 0.8065(7) 0.2381(6) 0.6478(6) 0.0986(16) Uani 1 1 d . U . . .
C5_10 C 0.8147(6) 0.2560(6) 0.6163(5) 0.0925(16) Uani 1 1 d . U . . .
H5_10 H 0.845636 0.250528 0.608746 0.111 Uiso 1 1 calc R U . . .
C6_10 C 0.7768(6) 0.2821(5) 0.5962(5) 0.0852(14) Uani 1 1 d D U . . .
C7_10 C 0.6739(6) 0.2770(5) 0.6483(5) 0.0834(15) Uani 1 1 d D U . . .
C8_10 C 0.7878(6) 0.3047(5) 0.5650(5) 0.0804(15) Uani 1 1 d D U . . .
C9_10 C 0.8517(8) 0.1805(7) 0.6912(7) 0.123(2) Uani 1 1 d . U . . .
C10_10 C 0.9054(8) 0.1780(7) 0.7234(7) 0.132(3) Uani 1 1 d . U . . .
O1_11 O 0.4339(4) 0.7613(3) 0.6931(3) 0.0855(18) Uani 1 1 d . U . . .
O2_11 O 0.4347(4) 0.8294(3) 0.7577(3) 0.0842(18) Uani 1 1 d . U . . .
O3_11 O 0.2732(4) 0.6947(3) 0.5483(3) 0.0839(18) Uani 1 1 d . U . . .
O4_11 O 0.1995(4) 0.7344(3) 0.5396(3) 0.0827(17) Uani 1 1 d . U . . .
O5_11 O 0.1933(6) 0.8914(5) 0.6403(5) 0.156(3) Uani 1 1 d . U . . .
N1_11 N 0.2553(5) 0.8902(5) 0.6966(5) 0.113(2) Uani 1 1 d D U . . .
H1N_11 H 0.261786 0.897815 0.726658 0.136 Uiso 1 1 calc R U . . .
C1_11 C 0.3305(6) 0.7677(5) 0.6369(5) 0.0844(17) Uani 1 1 d . U . . .
H1_11 H 0.346241 0.739821 0.622365 0.101 Uiso 1 1 calc R U . . .
C2_11 C 0.3590(6) 0.8041(5) 0.6843(5) 0.0861(16) Uani 1 1 d D U . . .
C3_11 C 0.3357(6) 0.8472(6) 0.7040(5) 0.0918(17) Uani 1 1 d . U . . .
H3_11 H 0.354885 0.873211 0.735300 0.110 Uiso 1 1 calc R U . . .
C4_11 C 0.2826(7) 0.8507(6) 0.6756(6) 0.0990(17) Uani 1 1 d . U . . .
C5_11 C 0.2556(7) 0.8132(5) 0.6304(5) 0.0920(17) Uani 1 1 d . U . . .
H5_11 H 0.220187 0.815318 0.611857 0.110 Uiso 1 1 calc R U . . .
C6_11 C 0.2791(6) 0.7731(5) 0.6119(4) 0.0859(16) Uani 1 1 d D U . . .
C7_11 C 0.4129(6) 0.7975(6) 0.7141(5) 0.0837(16) Uani 1 1 d D U . . .
C8_11 C 0.2470(6) 0.7296(5) 0.5629(4) 0.0836(16) Uani 1 1 d D U . . .
C9_11 C 0.2224(8) 0.9166(7) 0.6780(6) 0.125(2) Uani 1 1 d D U . . .
O1_12 O 0.5344(4) 0.2700(3) 0.6037(4) 0.0938(18) Uani 1 1 d . U . . .
O2_12 O 0.5574(4) 0.2255(3) 0.6493(4) 0.0911(18) Uani 1 1 d . U . . .
O3_12 O 0.3678(4) 0.2046(3) 0.4585(3) 0.0904(17) Uani 1 1 d . U . . .
O4_12 O 0.3168(4) 0.1285(3) 0.4359(3) 0.0906(18) Uani 1 1 d . U . . .
O5_12 O 0.5006(6) 0.0526(5) 0.6170(5) 0.158(3) Uani 1 1 d D U . . .
N1_12 N 0.4174(6) 0.0639(5) 0.5619(5) 0.1100(18) Uani 1 1 d . U . . .
H1N_12 H 0.384009 0.046581 0.545998 0.132 Uiso 1 1 calc R U . . .
C1_12 C 0.4434(7) 0.1962(5) 0.5385(5) 0.0889(17) Uani 1 1 d . U . . .
H1_12 H 0.449872 0.226704 0.534326 0.107 Uiso 1 1 calc R U . . .
C2_12 C 0.4786(6) 0.1898(5) 0.5773(5) 0.0911(15) Uani 1 1 d D U . . .
C3_12 C 0.4695(7) 0.1465(5) 0.5853(6) 0.0940(17) Uani 1 1 d . U . . .
H3_12 H 0.492903 0.143348 0.613088 0.113 Uiso 1 1 calc R U . . .
C4_12 C 0.4250(7) 0.1077(6) 0.5514(6) 0.0988(16) Uani 1 1 d . U . . .
C5_12 C 0.3878(7) 0.1136(5) 0.5126(6) 0.0936(17) Uani 1 1 d . U . . .
H5_12 H 0.355995 0.088259 0.491563 0.112 Uiso 1 1 calc R U . . .
C6_12 C 0.3978(6) 0.1577(5) 0.5051(5) 0.0901(15) Uani 1 1 d D U . . .
C7_12 C 0.5275(6) 0.2326(5) 0.6135(5) 0.0916(16) Uani 1 1 d D U . . .
C8_12 C 0.3571(6) 0.1646(5) 0.4636(5) 0.0892(16) Uani 1 1 d D U . . .
C9_12 C 0.4488(7) 0.0431(6) 0.5900(6) 0.1246(19) Uani 1 1 d D U . . .
C10_12 C 0.4061(8) -0.0084(6) 0.5729(7) 0.129(2) Uani 1 1 d D U . . .
C11_12 C 0.3852(9) -0.0667(7) 0.5171(7) 0.135(3) Uani 1 1 d . U . . .
C17_12 C 0.3613(9) -0.0224(7) 0.5877(7) 0.134(2) Uani 1 1 d . U . . .
C18_12 C 0.3710(9) -0.0629(7) 0.6016(7) 0.139(3) Uani 1 1 d . U . . .
O1_15 O 0.2271(5) 0.4483(4) 0.7316(5) 0.145(5) Uani 1 1 d . . . . .
O2_15 O 0.3647(5) 0.4659(5) 0.5936(4) 0.143(5) Uani 1 1 d . . . . .
O3_15 O 0.6324(5) 0.7035(4) 0.5660(8) 0.226(10) Uani 1 1 d . . . . .
O4_15 O 0.7895(7) 0.9391(4) 0.6392(5) 0.174(7) Uani 1 1 d . . . . .
O5_15 O 0.6899(5) 0.3996(4) 0.5013(6) 0.145(5) Uani 1 1 d . . . . .
O6_15 O 0.5007(5) 0.8865(4) 0.8626(4) 0.129(4) Uani 1 1 d . . . . .
O7_15 O 0.9230(7) 0.6723(5) 0.8854(6) 0.225(10) Uani 1 1 d . . . . .
O8_15 O 0.4976(7) 0.6780(4) 0.6645(4) 0.151(5) Uani 1 1 d . . . . .
O9_15 O 0.6878(5) 0.5914(9) 0.6805(4) 0.213(9) Uani 1 1 d . . . . .
O10_15 O 0.5792(8) 0.3816(4) 0.6141(4) 0.187(8) Uani 1 1 d . . . . .
O11_15 O 0.6315(6) 0.2346(5) 0.7451(5) 0.154(5) Uani 1 1 d . . . . .
O12_15 O 0.9204(5) 0.2908(4) 0.5230(5) 0.131(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_9 Cu1 O1_12 88.7(4) . . ?
O1_9 Cu1 O1_10 169.2(4) . . ?
O1_12 Cu1 O1_10 90.0(4) . . ?
O1_9 Cu1 O1_1 89.2(4) . . ?
O1_12 Cu1 O1_1 168.5(4) . . ?
O1_10 Cu1 O1_1 89.9(4) . . ?
O1_9 Cu1 O10_15 100.6(5) . . ?
O1_12 Cu1 O10_15 102.2(5) . . ?
O1_10 Cu1 O10_15 90.1(5) . . ?
O1_1 Cu1 O10_15 89.3(5) . . ?
O1_9 Cu1 Cu2 85.8(3) . . ?
O1_12 Cu1 Cu2 85.2(3) . . ?
O1_10 Cu1 Cu2 83.5(2) . . ?
O1_1 Cu1 Cu2 83.3(3) . . ?
O10_15 Cu1 Cu2 170.3(5) . . ?
O2_12 Cu2 O2_1 168.5(4) . . ?
O2_12 Cu2 O2_10 91.7(4) . . ?
O2_1 Cu2 O2_10 87.9(4) . . ?
O2_12 Cu2 O2_9 89.4(4) . . ?
O2_1 Cu2 O2_9 88.6(4) . . ?
O2_10 Cu2 O2_9 168.1(4) . . ?
O2_12 Cu2 O11_15 94.4(5) . . ?
O2_1 Cu2 O11_15 97.0(5) . . ?
O2_10 Cu2 O11_15 96.8(4) . . ?
O2_9 Cu2 O11_15 94.9(4) . . ?
O2_12 Cu2 Cu1 83.0(3) . . ?
O2_1 Cu2 Cu1 85.5(3) . . ?
O2_10 Cu2 Cu1 85.4(2) . . ?
O2_9 Cu2 Cu1 83.0(3) . . ?
O11_15 Cu2 Cu1 176.7(4) . . ?
O1_2 Cu3 O1_8 171.7(4) . . ?
O1_2 Cu3 O3_1 89.9(4) . . ?
O1_8 Cu3 O3_1 89.8(4) . . ?
O1_2 Cu3 O1_5 88.8(4) . . ?
O1_8 Cu3 O1_5 89.2(4) . . ?
O3_1 Cu3 O1_5 164.3(4) . . ?
O1_2 Cu3 O9_15 98.6(5) . . ?
O1_8 Cu3 O9_15 89.5(5) . . ?
O3_1 Cu3 O9_15 101.1(7) . . ?
O1_5 Cu3 O9_15 94.6(7) . . ?
O1_2 Cu3 Cu4 87.0(3) . . ?
O1_8 Cu3 Cu4 84.8(3) . . ?
O3_1 Cu3 Cu4 82.8(3) . . ?
O1_5 Cu3 Cu4 81.5(3) . . ?
O9_15 Cu3 Cu4 173.2(6) . . ?
O2_5 Cu4 O4_1 171.5(4) . . ?
O2_5 Cu4 O2_8 89.2(4) . . ?
O4_1 Cu4 O2_8 90.5(4) . . ?
O2_5 Cu4 O2_2 88.5(4) . . ?
O4_1 Cu4 O2_2 89.6(4) . . ?
O2_8 Cu4 O2_2 165.0(4) . . ?
O2_5 Cu4 O7_15 93.7(5) . . ?
O4_1 Cu4 O7_15 94.7(5) . . ?
O2_8 Cu4 O7_15 100.1(7) . . ?
O2_2 Cu4 O7_15 94.8(7) . . ?
O2_5 Cu4 Cu3 86.1(3) . . ?
O4_1 Cu4 Cu3 85.4(3) . . ?
O2_8 Cu4 Cu3 84.0(3) . . ?
O2_2 Cu4 Cu3 81.1(3) . . ?
O7_15 Cu4 Cu3 176.0(6) . . ?
O1_3 Cu5 O3_6 89.6(4) . 2_666 ?
O1_3 Cu5 O1_4 89.1(4) . . ?
O3_6 Cu5 O1_4 170.8(4) 2_666 . ?
O1_3 Cu5 O3_9 166.3(4) . . ?
O3_6 Cu5 O3_9 89.5(4) 2_666 . ?
O1_4 Cu5 O3_9 89.5(4) . . ?
O1_3 Cu5 O2_15 101.2(5) . . ?
O3_6 Cu5 O2_15 91.4(4) 2_666 . ?
O1_4 Cu5 O2_15 97.8(4) . . ?
O3_9 Cu5 O2_15 92.5(5) . . ?
O1_3 Cu5 Cu6 82.4(2) . . ?
O3_6 Cu5 Cu6 84.5(3) 2_666 . ?
O1_4 Cu5 Cu6 86.2(3) . . ?
O3_9 Cu5 Cu6 83.8(3) . . ?
O2_15 Cu5 Cu6 174.5(4) . . ?
O2_3 Cu6 O4_6 89.2(4) . 2_666 ?
O2_3 Cu6 O4_9 171.2(4) . . ?
O4_6 Cu6 O4_9 90.6(4) 2_666 . ?
O2_3 Cu6 O2_4 89.6(4) . . ?
O4_6 Cu6 O2_4 166.2(4) 2_666 . ?
O4_9 Cu6 O2_4 88.5(4) . . ?
O2_3 Cu6 O1_15 99.0(4) . . ?
O4_6 Cu6 O1_15 100.6(4) 2_666 . ?
O4_9 Cu6 O1_15 89.7(4) . . ?
O2_4 Cu6 O1_15 93.1(4) . . ?
O2_3 Cu6 Cu5 86.2(2) . . ?
O4_6 Cu6 Cu5 84.2(3) 2_666 . ?
O4_9 Cu6 Cu5 85.1(3) . . ?
O2_4 Cu6 Cu5 82.0(3) . . ?
O1_15 Cu6 Cu5 172.9(4) . . ?
O3_4 Cu7 O1_11 88.6(4) . . ?
O3_4 Cu7 O1_7 169.1(4) . . ?
O1_11 Cu7 O1_7 90.1(4) . . ?
O3_4 Cu7 O3_8 90.5(4) . . ?
O1_11 Cu7 O3_8 167.3(4) . . ?
O1_7 Cu7 O3_8 88.5(4) . . ?
O3_4 Cu7 O8_15 93.3(4) . . ?
O1_11 Cu7 O8_15 94.7(5) . . ?
O1_7 Cu7 O8_15 97.5(4) . . ?
O3_8 Cu7 O8_15 97.9(5) . . ?
O3_4 Cu7 Cu8 83.8(3) . . ?
O1_11 Cu7 Cu8 84.1(3) . . ?
O1_7 Cu7 Cu8 85.3(3) . . ?
O3_8 Cu7 Cu8 83.3(3) . . ?
O8_15 Cu7 Cu8 177.0(4) . . ?
O4_8 Cu8 O2_11 169.5(4) . . ?
O4_8 Cu8 O4_4 89.2(4) . . ?
O2_11 Cu8 O4_4 89.8(4) . . ?
O4_8 Cu8 O2_7 89.3(4) . . ?
O2_11 Cu8 O2_7 89.4(4) . . ?
O4_4 Cu8 O2_7 167.5(4) . . ?
O4_8 Cu8 O6_15 95.8(4) . . ?
O2_11 Cu8 O6_15 94.7(4) . . ?
O4_4 Cu8 O6_15 96.2(4) . . ?
O2_7 Cu8 O6_15 96.3(4) . . ?
O4_8 Cu8 Cu7 85.2(3) . . ?
O2_11 Cu8 Cu7 84.2(3) . . ?
O4_4 Cu8 Cu7 84.7(3) . . ?
O2_7 Cu8 Cu7 82.8(3) . . ?
O6_15 Cu8 Cu7 178.7(3) . . ?
O3_2 Cu9 O3_10 88.9(4) . . ?
O3_2 Cu9 O3_11 172.8(4) . 2_666 ?
O3_10 Cu9 O3_11 91.0(4) . 2_666 ?
O3_2 Cu9 O3_3 89.5(3) . 2_666 ?
O3_10 Cu9 O3_3 165.6(3) . 2_666 ?
O3_11 Cu9 O3_3 88.8(4) 2_666 2_666 ?
O3_2 Cu9 O5_15 95.7(4) . . ?
O3_10 Cu9 O5_15 100.1(4) . . ?
O3_11 Cu9 O5_15 91.4(5) 2_666 . ?
O3_3 Cu9 O5_15 94.3(4) 2_666 . ?
O3_2 Cu9 Cu10 87.3(2) . . ?
O3_10 Cu9 Cu10 83.4(2) . . ?
O3_11 Cu9 Cu10 85.5(3) 2_666 . ?
O3_3 Cu9 Cu10 82.3(2) 2_666 . ?
O5_15 Cu9 Cu10 175.4(4) . . ?
O4_3 Cu10 O4_10 171.6(3) 2_666 . ?
O4_3 Cu10 O4_11 90.1(4) 2_666 2_666 ?
O4_10 Cu10 O4_11 89.9(4) . 2_666 ?
O4_3 Cu10 O4_2 88.9(3) 2_666 . ?
O4_10 Cu10 O4_2 89.0(4) . . ?
O4_11 Cu10 O4_2 165.4(4) 2_666 . ?
O4_3 Cu10 O12_15 92.8(4) 2_666 . ?
O4_10 Cu10 O12_15 95.5(4) . . ?
O4_11 Cu10 O12_15 95.6(4) 2_666 . ?
O4_2 Cu10 O12_15 98.9(4) . . ?
O4_3 Cu10 Cu9 86.7(2) 2_666 . ?
O4_10 Cu10 Cu9 85.0(3) . . ?
O4_11 Cu10 Cu9 83.8(3) 2_666 . ?
O4_2 Cu10 Cu9 81.7(2) . . ?
O12_15 Cu10 Cu9 179.2(4) . . ?
O1_6 Cu11 O3_5 91.4(4) . . ?
O1_6 Cu11 O3_12 88.5(4) . 2_666 ?
O3_5 Cu11 O3_12 169.0(4) . 2_666 ?
O1_6 Cu11 O3_7 169.4(4) . . ?
O3_5 Cu11 O3_7 88.0(4) . . ?
O3_12 Cu11 O3_7 90.1(4) 2_666 . ?
O1_6 Cu11 O3_15 94.8(6) . . ?
O3_5 Cu11 O3_15 97.0(5) . . ?
O3_12 Cu11 O3_15 94.0(5) 2_666 . ?
O3_7 Cu11 O3_15 95.8(6) . . ?
O1_6 Cu11 Cu12 86.1(3) . . ?
O3_5 Cu11 Cu12 84.7(3) . . ?
O3_12 Cu11 Cu12 84.3(3) 2_666 . ?
O3_7 Cu11 Cu12 83.3(3) . . ?
O3_15 Cu11 Cu12 178.1(3) . . ?
O4_5 Cu12 O2_6 90.3(4) . . ?
O4_5 Cu12 O4_12 168.2(4) . 2_666 ?
O2_6 Cu12 O4_12 87.7(4) . 2_666 ?
O4_5 Cu12 O4_7 89.1(4) . . ?
O2_6 Cu12 O4_7 167.2(4) . . ?
O4_12 Cu12 O4_7 90.3(4) 2_666 . ?
O4_5 Cu12 O4_15 96.3(6) . . ?
O2_6 Cu12 O4_15 95.0(4) . . ?
O4_12 Cu12 O4_15 95.5(6) 2_666 . ?
O4_7 Cu12 O4_15 97.8(4) . . ?
O4_5 Cu12 Cu11 84.4(3) . . ?
O2_6 Cu12 Cu11 81.9(3) . . ?
O4_12 Cu12 Cu11 83.8(3) 2_666 . ?
O4_7 Cu12 Cu11 85.4(3) . . ?
O4_15 Cu12 Cu11 176.8(3) . . ?
C8_1 O1_1 Cu1 120.9(8) . . ?
C8_1 O2_1 Cu2 119.3(9) . . ?
C7_1 O3_1 Cu3 123.0(8) . . ?
C7_1 O4_1 Cu4 120.3(8) . . ?
C9_1 N1_1 C4_1 126.8(16) . . ?
C9_1 N1_1 H1N_1 116.6 . . ?
C4_1 N1_1 H1N_1 116.6 . . ?
C6_1 C1_1 C2_1 121.0(13) . . ?
C6_1 C1_1 H1_1 119.5 . . ?
C2_1 C1_1 H1_1 119.5 . . ?
C3_1 C2_1 C1_1 119.2(11) . . ?
C3_1 C2_1 C7_1 119.4(14) . . ?
C1_1 C2_1 C7_1 121.3(13) . . ?
C2_1 C3_1 C4_1 118.1(14) . . ?
C2_1 C3_1 H3_1 120.9 . . ?
C4_1 C3_1 H3_1 120.9 . . ?
C5_1 C4_1 C3_1 124.3(15) . . ?
C5_1 C4_1 N1_1 120.0(13) . . ?
C3_1 C4_1 N1_1 115.5(14) . . ?
C4_1 C5_1 C6_1 115.0(12) . . ?
C4_1 C5_1 H5_1 122.5 . . ?
C6_1 C5_1 H5_1 122.5 . . ?
C1_1 C6_1 C5_1 122.0(13) . . ?
C1_1 C6_1 C8_1 120.9(13) . . ?
C5_1 C6_1 C8_1 116.9(12) . . ?
O4_1 C7_1 O3_1 128.3(11) . . ?
O4_1 C7_1 C2_1 115.7(13) . . ?
O3_1 C7_1 C2_1 115.9(14) . . ?
O2_1 C8_1 O1_1 130.4(12) . . ?
O2_1 C8_1 C6_1 116.3(12) . . ?
O1_1 C8_1 C6_1 113.1(11) . . ?
O5_1 C9_1 N1_1 123.0(19) . . ?
O5_1 C9_1 C10_1 121.5(17) . . ?
N1_1 C9_1 C10_1 115.4(18) . . ?
C11_1 C10_1 C17_1 112.4(15) . . ?
C11_1 C10_1 C9_1 111.0(17) . . ?
C17_1 C10_1 C9_1 112.3(15) . . ?
C11_1 C10_1 H10_1 106.9 . . ?
C17_1 C10_1 H10_1 106.9 . . ?
C9_1 C10_1 H10_1 106.9 . . ?
C12_1 C11_1 C16_1 120.0 . . ?
C12_1 C11_1 C10_1 118.6(14) . . ?
C16_1 C11_1 C10_1 121.4(14) . . ?
C13_1 C12_1 C11_1 120.0 . . ?
C13_1 C12_1 H12_1 120.0 . . ?
C11_1 C12_1 H12_1 120.0 . . ?
C12_1 C13_1 C14_1 120.0 . . ?
C12_1 C13_1 H13_1 120.0 . . ?
C14_1 C13_1 H13_1 120.0 . . ?
C15_1 C14_1 C13_1 120.0 . . ?
C15_1 C14_1 H14_1 120.0 . . ?
C13_1 C14_1 H14_1 120.0 . . ?
C16_1 C15_1 C14_1 120.0 . . ?
C16_1 C15_1 H15_1 120.0 . . ?
C14_1 C15_1 H15_1 120.0 . . ?
C15_1 C16_1 C11_1 120.0 . . ?
C15_1 C16_1 H16_1 120.0 . . ?
C11_1 C16_1 H16_1 120.0 . . ?
C18_1 C17_1 C22_1 120.0 . . ?
C18_1 C17_1 C10_1 120.2(14) . . ?
C22_1 C17_1 C10_1 119.6(14) . . ?
C17_1 C18_1 C19_1 120.0 . . ?
C17_1 C18_1 H18_1 120.0 . . ?
C19_1 C18_1 H18_1 120.0 . . ?
C20_1 C19_1 C18_1 120.0 . . ?
C20_1 C19_1 H19_1 120.0 . . ?
C18_1 C19_1 H19_1 120.0 . . ?
C19_1 C20_1 C21_1 120.0 . . ?
C19_1 C20_1 H20_1 120.0 . . ?
C21_1 C20_1 H20_1 120.0 . . ?
C22_1 C21_1 C20_1 120.0 . . ?
C22_1 C21_1 H21_1 120.0 . . ?
C20_1 C21_1 H21_1 120.0 . . ?
C21_1 C22_1 C17_1 120.0 . . ?
C21_1 C22_1 H22_1 120.0 . . ?
C17_1 C22_1 H22_1 120.0 . . ?
C7_2 O1_2 Cu3 119.7(8) . . ?
C7_2 O2_2 Cu4 124.3(8) . . ?
C8_2 O3_2 Cu9 120.6(7) . . ?
C8_2 O4_2 Cu10 124.3(8) . . ?
C9_2 N1_2 C4_2 126.3(12) . . ?
C9_2 N1_2 H1N_2 116.8 . . ?
C4_2 N1_2 H1N_2 116.8 . . ?
C6_2 C1_2 C2_2 121.1(12) . . ?
C6_2 C1_2 H1_2 119.5 . . ?
C2_2 C1_2 H1_2 119.5 . . ?
C3_2 C2_2 C1_2 118.8(11) . . ?
C3_2 C2_2 C7_2 119.5(12) . . ?
C1_2 C2_2 C7_2 121.6(12) . . ?
C2_2 C3_2 C4_2 120.7(12) . . ?
C2_2 C3_2 H3_2 119.6 . . ?
C4_2 C3_2 H3_2 119.6 . . ?
N1_2 C4_2 C5_2 121.7(12) . . ?
N1_2 C4_2 C3_2 119.9(12) . . ?
C5_2 C4_2 C3_2 118.3(13) . . ?
C6_2 C5_2 C4_2 119.9(12) . . ?
C6_2 C5_2 H5_2 120.1 . . ?
C4_2 C5_2 H5_2 120.1 . . ?
C1_2 C6_2 C5_2 120.8(12) . . ?
C1_2 C6_2 C8_2 120.1(12) . . ?
C5_2 C6_2 C8_2 119.2(11) . . ?
O1_2 C7_2 O2_2 127.3(10) . . ?
O1_2 C7_2 C2_2 115.5(12) . . ?
O2_2 C7_2 C2_2 116.9(12) . . ?
O4_2 C8_2 O3_2 125.5(11) . . ?
O4_2 C8_2 C6_2 118.3(11) . . ?
O3_2 C8_2 C6_2 116.2(11) . . ?
O5_2 C9_2 N1_2 122.0(14) . . ?
O5_2 C9_2 C10_2 118.1(13) . . ?
N1_2 C9_2 C10_2 119.9(13) . . ?
C11_2 C10_2 C9_2 112.2(11) . . ?
C11_2 C10_2 C17_2 113.5(11) . . ?
C9_2 C10_2 C17_2 111.9(11) . . ?
C11_2 C10_2 H10_2 106.2 . . ?
C9_2 C10_2 H10_2 106.2 . . ?
C17_2 C10_2 H10_2 106.2 . . ?
C12_2 C11_2 C16_2 120.0 . . ?
C12_2 C11_2 C10_2 121.8(9) . . ?
C16_2 C11_2 C10_2 118.1(9) . . ?
C11_2 C12_2 C13_2 120.0 . . ?
C11_2 C12_2 H12_2 120.0 . . ?
C13_2 C12_2 H12_2 120.0 . . ?
C14_2 C13_2 C12_2 120.0 . . ?
C14_2 C13_2 H13_2 120.0 . . ?
C12_2 C13_2 H13_2 120.0 . . ?
C13_2 C14_2 C15_2 120.0 . . ?
C13_2 C14_2 H14_2 120.0 . . ?
C15_2 C14_2 H14_2 120.0 . . ?
C16_2 C15_2 C14_2 120.0 . . ?
C16_2 C15_2 H15_2 120.0 . . ?
C14_2 C15_2 H15_2 120.0 . . ?
C15_2 C16_2 C11_2 120.0 . . ?
C15_2 C16_2 H16_2 120.0 . . ?
C11_2 C16_2 H16_2 120.0 . . ?
C18_2 C17_2 C22_2 120.0 . . ?
C18_2 C17_2 C10_2 121.0(8) . . ?
C22_2 C17_2 C10_2 119.0(8) . . ?
C19_2 C18_2 C17_2 120.0 . . ?
C19_2 C18_2 H18_2 120.0 . . ?
C17_2 C18_2 H18_2 120.0 . . ?
C20_2 C19_2 C18_2 120.0 . . ?
C20_2 C19_2 H19_2 120.0 . . ?
C18_2 C19_2 H19_2 120.0 . . ?
C19_2 C20_2 C21_2 120.0 . . ?
C19_2 C20_2 H20_2 120.0 . . ?
C21_2 C20_2 H20_2 120.0 . . ?
C20_2 C21_2 C22_2 120.0 . . ?
C20_2 C21_2 H21_2 120.0 . . ?
C22_2 C21_2 H21_2 120.0 . . ?
C21_2 C22_2 C17_2 120.0 . . ?
C21_2 C22_2 H22_2 120.0 . . ?
C17_2 C22_2 H22_2 120.0 . . ?
C7_3 O1_3 Cu5 124.1(7) . . ?
C7_3 O2_3 Cu6 120.5(7) . . ?
C8_3 O3_3 Cu9 122.1(7) . 2_666 ?
C8_3 O4_3 Cu10 120.0(7) . 2_666 ?
C9_3 N1_3 C4_3 127.8(12) . . ?
C9_3 N1_3 H1N_3 116.1 . . ?
C4_3 N1_3 H1N_3 116.1 . . ?
C2_3 C1_3 C6_3 120.4(11) . . ?
C2_3 C1_3 H1_3 119.8 . . ?
C6_3 C1_3 H1_3 119.8 . . ?
C1_3 C2_3 C3_3 122.0(11) . . ?
C1_3 C2_3 C7_3 118.8(11) . . ?
C3_3 C2_3 C7_3 119.2(11) . . ?
C2_3 C3_3 C4_3 119.2(11) . . ?
C2_3 C3_3 H3_3 120.4 . . ?
C4_3 C3_3 H3_3 120.4 . . ?
N1_3 C4_3 C3_3 116.6(11) . . ?
N1_3 C4_3 C5_3 123.1(12) . . ?
C3_3 C4_3 C5_3 120.2(11) . . ?
C6_3 C5_3 C4_3 118.8(11) . . ?
C6_3 C5_3 H5_3 120.6 . . ?
C4_3 C5_3 H5_3 120.6 . . ?
C5_3 C6_3 C1_3 119.4(10) . . ?
C5_3 C6_3 C8_3 119.1(11) . . ?
C1_3 C6_3 C8_3 121.4(11) . . ?
O1_3 C7_3 O2_3 125.9(10) . . ?
O1_3 C7_3 C2_3 116.3(10) . . ?
O2_3 C7_3 C2_3 117.6(11) . . ?
O4_3 C8_3 O3_3 127.8(10) . . ?
O4_3 C8_3 C6_3 117.4(11) . . ?
O3_3 C8_3 C6_3 114.5(10) . . ?
O5_3 C9_3 N1_3 123.8(13) . . ?
O5_3 C9_3 C10_3 120.2(13) . . ?
N1_3 C9_3 C10_3 116.0(13) . . ?
C17_3 C10_3 C11_3 112.8(11) . . ?
C17_3 C10_3 C9_3 112.0(11) . . ?
C11_3 C10_3 C9_3 111.6(12) . . ?
C17_3 C10_3 H10_3 106.7 . . ?
C11_3 C10_3 H10_3 106.7 . . ?
C9_3 C10_3 H10_3 106.7 . . ?
C12_3 C11_3 C16_3 120.0 . . ?
C12_3 C11_3 C10_3 116.2(9) . . ?
C16_3 C11_3 C10_3 123.8(9) . . ?
C13_3 C12_3 C11_3 120.0 . . ?
C13_3 C12_3 H12_3 120.0 . . ?
C11_3 C12_3 H12_3 120.0 . . ?
C12_3 C13_3 C14_3 120.0 . . ?
C12_3 C13_3 H13_3 120.0 . . ?
C14_3 C13_3 H13_3 120.0 . . ?
C13_3 C14_3 C15_3 120.0 . . ?
C13_3 C14_3 H14_3 120.0 . . ?
C15_3 C14_3 H14_3 120.0 . . ?
C16_3 C15_3 C14_3 120.0 . . ?
C16_3 C15_3 H15_3 120.0 . . ?
C14_3 C15_3 H15_3 120.0 . . ?
C15_3 C16_3 C11_3 120.0 . . ?
C15_3 C16_3 H16_3 120.0 . . ?
C11_3 C16_3 H16_3 120.0 . . ?
C18_3 C17_3 C22_3 120.0 . . ?
C18_3 C17_3 C10_3 118.6(10) . . ?
C22_3 C17_3 C10_3 121.4(10) . . ?
C19_3 C18_3 C17_3 120.0 . . ?
C19_3 C18_3 H18_3 120.0 . . ?
C17_3 C18_3 H18_3 120.0 . . ?
C20_3 C19_3 C18_3 120.0 . . ?
C20_3 C19_3 H19_3 120.0 . . ?
C18_3 C19_3 H19_3 120.0 . . ?
C19_3 C20_3 C21_3 120.0 . . ?
C19_3 C20_3 H20_3 120.0 . . ?
C21_3 C20_3 H20_3 120.0 . . ?
C20_3 C21_3 C22_3 120.0 . . ?
C20_3 C21_3 H21_3 120.0 . . ?
C22_3 C21_3 H21_3 120.0 . . ?
C21_3 C22_3 C17_3 120.0 . . ?
C21_3 C22_3 H22_3 120.0 . . ?
C17_3 C22_3 H22_3 120.0 . . ?
C7_4 O1_4 Cu5 120.0(8) . . ?
C7_4 O2_4 Cu6 124.5(8) . . ?
C8_4 O3_4 Cu7 123.6(8) . . ?
C8_4 O4_4 Cu8 121.5(8) . . ?
C9_4 N1_4 C4_4 126.8(14) . . ?
C9_4 N1_4 H1N_4 116.6 . . ?
C4_4 N1_4 H1N_4 116.6 . . ?
C2_4 C1_4 C6_4 118.5(12) . . ?
C2_4 C1_4 H1_4 120.7 . . ?
C6_4 C1_4 H1_4 120.7 . . ?
C3_4 C2_4 C1_4 120.6(12) . . ?
C3_4 C2_4 C7_4 119.2(12) . . ?
C1_4 C2_4 C7_4 119.9(12) . . ?
C2_4 C3_4 C4_4 121.5(13) . . ?
C2_4 C3_4 H3_4 119.2 . . ?
C4_4 C3_4 H3_4 119.2 . . ?
C5_4 C4_4 N1_4 118.7(13) . . ?
C5_4 C4_4 C3_4 118.0(14) . . ?
N1_4 C4_4 C3_4 123.3(13) . . ?
C6_4 C5_4 C4_4 119.7(13) . . ?
C6_4 C5_4 H5_4 120.2 . . ?
C4_4 C5_4 H5_4 120.2 . . ?
C5_4 C6_4 C1_4 121.7(12) . . ?
C5_4 C6_4 C8_4 118.9(12) . . ?
C1_4 C6_4 C8_4 119.4(12) . . ?
O1_4 C7_4 O2_4 126.1(11) . . ?
O1_4 C7_4 C2_4 116.9(12) . . ?
O2_4 C7_4 C2_4 116.6(12) . . ?
O4_4 C8_4 O3_4 126.3(11) . . ?
O4_4 C8_4 C6_4 117.9(12) . . ?
O3_4 C8_4 C6_4 115.5(12) . . ?
O5_4 C9_4 N1_4 127.3(16) . . ?
O5_4 C9_4 C10_4 117.4(16) . . ?
N1_4 C9_4 C10_4 115.2(15) . . ?
C11_4 C10_4 C17_4 118.2(15) . . ?
C11_4 C10_4 C9_4 112.5(17) . . ?
C17_4 C10_4 C9_4 104.3(14) . . ?
C11_4 C10_4 H10_4 107.1 . . ?
C17_4 C10_4 H10_4 107.1 . . ?
C9_4 C10_4 H10_4 107.1 . . ?
C12_4 C11_4 C16_4 120.0 . . ?
C12_4 C11_4 C10_4 122.6(12) . . ?
C16_4 C11_4 C10_4 117.4(12) . . ?
C11_4 C12_4 C13_4 120.0 . . ?
C11_4 C12_4 H12_4 120.0 . . ?
C13_4 C12_4 H12_4 120.0 . . ?
C14_4 C13_4 C12_4 120.0 . . ?
C14_4 C13_4 H13_4 120.0 . . ?
C12_4 C13_4 H13_4 120.0 . . ?
C13_4 C14_4 C15_4 120.0 . . ?
C13_4 C14_4 H14_4 120.0 . . ?
C15_4 C14_4 H14_4 120.0 . . ?
C16_4 C15_4 C14_4 120.0 . . ?
C16_4 C15_4 H15_4 120.0 . . ?
C14_4 C15_4 H15_4 120.0 . . ?
C15_4 C16_4 C11_4 120.0 . . ?
C15_4 C16_4 H16_4 120.0 . . ?
C11_4 C16_4 H16_4 120.0 . . ?
C18_4 C17_4 C22_4 120.0 . . ?
C18_4 C17_4 C10_4 116.7(13) . . ?
C22_4 C17_4 C10_4 123.2(14) . . ?
C19_4 C18_4 C17_4 120.0 . . ?
C19_4 C18_4 H18_4 120.0 . . ?
C17_4 C18_4 H18_4 120.0 . . ?
C18_4 C19_4 C20_4 120.0 . . ?
C18_4 C19_4 H19_4 120.0 . . ?
C20_4 C19_4 H19_4 120.0 . . ?
C19_4 C20_4 C21_4 120.0 . . ?
C19_4 C20_4 H20_4 120.0 . . ?
C21_4 C20_4 H20_4 120.0 . . ?
C22_4 C21_4 C20_4 120.0 . . ?
C22_4 C21_4 H21_4 120.0 . . ?
C20_4 C21_4 H21_4 120.0 . . ?
C21_4 C22_4 C17_4 120.0 . . ?
C21_4 C22_4 H22_4 120.0 . . ?
C17_4 C22_4 H22_4 120.0 . . ?
C7_5 O1_5 Cu3 124.1(9) . . ?
C7_5 O2_5 Cu4 119.4(9) . . ?
C8_5 O3_5 Cu11 120.8(8) . . ?
C8_5 O4_5 Cu12 121.9(9) . . ?
C4_5 N1_5 C9_5 129.3(15) . . ?
C4_5 N1_5 H1N_5 115.3 . . ?
C9_5 N1_5 H1N_5 115.3 . . ?
C2_5 C1_5 C6_5 123.6(15) . . ?
C2_5 C1_5 H1_5 118.2 . . ?
C6_5 C1_5 H1_5 118.2 . . ?
C1_5 C2_5 C3_5 119.9(12) . . ?
C1_5 C2_5 C7_5 120.3(15) . . ?
C3_5 C2_5 C7_5 119.8(14) . . ?
C4_5 C3_5 C2_5 119.1(15) . . ?
C4_5 C3_5 H3_5 120.4 . . ?
C2_5 C3_5 H3_5 120.4 . . ?
C5_5 C4_5 N1_5 116.8(14) . . ?
C5_5 C4_5 C3_5 119.6(16) . . ?
N1_5 C4_5 C3_5 123.5(16) . . ?
C4_5 C5_5 C6_5 121.7(14) . . ?
C4_5 C5_5 H5_5 119.1 . . ?
C6_5 C5_5 H5_5 119.1 . . ?
C1_5 C6_5 C5_5 115.9(14) . . ?
C1_5 C6_5 C8_5 122.9(14) . . ?
C5_5 C6_5 C8_5 121.2(13) . . ?
O1_5 C7_5 O2_5 127.8(12) . . ?
O1_5 C7_5 C2_5 116.9(14) . . ?
O2_5 C7_5 C2_5 114.7(14) . . ?
O3_5 C8_5 O4_5 127.3(13) . . ?
O3_5 C8_5 C6_5 114.6(12) . . ?
O4_5 C8_5 C6_5 117.8(13) . . ?
O5_5 C9_5 N1_5 119.8(18) . . ?
O5_5 C9_5 C10_5 123(2) . . ?
N1_5 C9_5 C10_5 115.2(18) . . ?
C9_5 C10_5 C11_5 107.4(16) . . ?
C9_5 C10_5 C17_5 101.8(19) . . ?
C11_5 C10_5 C17_5 125.2(18) . . ?
C12_5 C11_5 C16_5 120.0 . . ?
C12_5 C11_5 C10_5 117.0(16) . . ?
C16_5 C11_5 C10_5 122.9(16) . . ?
C13_5 C12_5 C11_5 120.0 . . ?
C13_5 C12_5 H12_5 120.0 . . ?
C11_5 C12_5 H12_5 120.0 . . ?
C12_5 C13_5 C14_5 120.0 . . ?
C12_5 C13_5 H13_5 120.0 . . ?
C14_5 C13_5 H13_5 120.0 . . ?
C15_5 C14_5 C13_5 120.0 . . ?
C15_5 C14_5 H14_5 120.0 . . ?
C13_5 C14_5 H14_5 120.0 . . ?
C14_5 C15_5 C16_5 120.0 . . ?
C14_5 C15_5 H15_5 120.0 . . ?
C16_5 C15_5 H15_5 120.0 . . ?
C15_5 C16_5 C11_5 120.0 . . ?
C15_5 C16_5 H16_5 120.0 . . ?
C11_5 C16_5 H16_5 120.0 . . ?
C7_6 O1_6 Cu11 120.0(8) . . ?
C7_6 O2_6 Cu12 124.6(9) . . ?
C8_6 O3_6 Cu5 122.0(8) . 2_666 ?
C8_6 O4_6 Cu6 121.6(8) . 2_666 ?
C9_6 N1_6 C4_6 122.6(14) . . ?
C9_6 N1_6 H1N_6 118.7 . . ?
C4_6 N1_6 H1N_6 118.7 . . ?
C2_6 C1_6 C6_6 121.2(12) . . ?
C2_6 C1_6 H1_6 119.4 . . ?
C6_6 C1_6 H1_6 119.4 . . ?
C3_6 C2_6 C1_6 119.1(12) . . ?
C3_6 C2_6 C7_6 121.5(12) . . ?
C1_6 C2_6 C7_6 119.3(12) . . ?
C2_6 C3_6 C4_6 120.2(13) . . ?
C2_6 C3_6 H3_6 119.9 . . ?
C4_6 C3_6 H3_6 119.9 . . ?
C5_6 C4_6 C3_6 120.6(14) . . ?
C5_6 C4_6 N1_6 117.2(13) . . ?
C3_6 C4_6 N1_6 121.9(13) . . ?
C6_6 C5_6 C4_6 120.2(13) . . ?
C6_6 C5_6 H5_6 119.9 . . ?
C4_6 C5_6 H5_6 119.9 . . ?
C5_6 C6_6 C1_6 118.5(11) . . ?
C5_6 C6_6 C8_6 121.9(12) . . ?
C1_6 C6_6 C8_6 119.2(12) . . ?
O2_6 C7_6 O1_6 127.1(11) . . ?
O2_6 C7_6 C2_6 116.2(12) . . ?
O1_6 C7_6 C2_6 116.7(12) . . ?
O3_6 C8_6 O4_6 126.9(10) . . ?
O3_6 C8_6 C6_6 116.9(11) . . ?
O4_6 C8_6 C6_6 116.1(12) . . ?
O5_6 C9_6 N1_6 130.1(18) . . ?
O5_6 C9_6 C10_6 124.5(15) . . ?
N1_6 C9_6 C10_6 105.4(15) . . ?
C7_7 O1_7 Cu7 120.6(7) . . ?
C7_7 O2_7 Cu8 123.2(8) . . ?
C8_7 O3_7 Cu11 123.6(8) . . ?
C8_7 O4_7 Cu12 120.6(8) . . ?
C9_7 N1_7 C4_7 132.2(17) . . ?
C9_7 N1_7 H1N_7 113.9 . . ?
C4_7 N1_7 H1N_7 113.9 . . ?
C2_7 C1_7 C6_7 121.8(13) . . ?
C2_7 C1_7 H1_7 119.1 . . ?
C6_7 C1_7 H1_7 119.1 . . ?
C1_7 C2_7 C3_7 119.6(12) . . ?
C1_7 C2_7 C7_7 123.5(13) . . ?
C3_7 C2_7 C7_7 116.9(12) . . ?
C2_7 C3_7 C4_7 117.9(14) . . ?
C2_7 C3_7 H3_7 121.1 . . ?
C4_7 C3_7 H3_7 121.1 . . ?
C5_7 C4_7 C3_7 121.7(14) . . ?
C5_7 C4_7 N1_7 119.0(14) . . ?
C3_7 C4_7 N1_7 119.1(14) . . ?
C4_7 C5_7 C6_7 118.9(14) . . ?
C4_7 C5_7 H5_7 120.6 . . ?
C6_7 C5_7 H5_7 120.6 . . ?
C1_7 C6_7 C5_7 119.8(12) . . ?
C1_7 C6_7 C8_7 120.4(12) . . ?
C5_7 C6_7 C8_7 119.4(13) . . ?
O2_7 C7_7 O1_7 128.0(11) . . ?
O2_7 C7_7 C2_7 118.5(12) . . ?
O1_7 C7_7 C2_7 113.4(11) . . ?
O4_7 C8_7 O3_7 126.3(11) . . ?
O4_7 C8_7 C6_7 118.0(12) . . ?
O3_7 C8_7 C6_7 115.7(12) . . ?
O5_7 C9_7 N1_7 118.9(18) . . ?
O5_7 C9_7 C10_7 122.1(19) . . ?
N1_7 C9_7 C10_7 119(2) . . ?
C17_7 C10_7 C11_7 119.6(16) . . ?
C17_7 C10_7 C9_7 112.2(18) . . ?
C11_7 C10_7 C9_7 99.6(15) . . ?
C17_7 C10_7 H10_7 108.3 . . ?
C11_7 C10_7 H10_7 108.3 . . ?
C9_7 C10_7 H10_7 108.3 . . ?
C12_7 C11_7 C16_7 120.0 . . ?
C12_7 C11_7 C10_7 109.8(17) . . ?
C16_7 C11_7 C10_7 129.9(17) . . ?
C13_7 C12_7 C11_7 120.0 . . ?
C13_7 C12_7 H12_7 120.0 . . ?
C11_7 C12_7 H12_7 120.0 . . ?
C14_7 C13_7 C12_7 120.0 . . ?
C14_7 C13_7 H13_7 120.0 . . ?
C12_7 C13_7 H13_7 120.0 . . ?
C15_7 C14_7 C13_7 120.0 . . ?
C15_7 C14_7 H14_7 120.0 . . ?
C13_7 C14_7 H14_7 120.0 . . ?
C14_7 C15_7 C16_7 120.0 . . ?
C14_7 C15_7 H15_7 120.0 . . ?
C16_7 C15_7 H15_7 120.0 . . ?
C15_7 C16_7 C11_7 120.0 . . ?
C15_7 C16_7 H16_7 120.0 . . ?
C11_7 C16_7 H16_7 120.0 . . ?
C18_7 C17_7 C22_7 120.0 . . ?
C18_7 C17_7 C10_7 118.9(17) . . ?
C22_7 C17_7 C10_7 121.1(17) . . ?
C17_7 C18_7 C19_7 120.0 . . ?
C17_7 C18_7 H18_7 120.0 . . ?
C19_7 C18_7 H18_7 120.0 . . ?
C20_7 C19_7 C18_7 120.0 . . ?
C20_7 C19_7 H19_7 120.0 . . ?
C18_7 C19_7 H19_7 120.0 . . ?
C19_7 C20_7 C21_7 120.0 . . ?
C19_7 C20_7 H20_7 120.0 . . ?
C21_7 C20_7 H20_7 120.0 . . ?
C22_7 C21_7 C20_7 120.0 . . ?
C22_7 C21_7 H21_7 120.0 . . ?
C20_7 C21_7 H21_7 120.0 . . ?
C21_7 C22_7 C17_7 120.0 . . ?
C21_7 C22_7 H22_7 120.0 . . ?
C17_7 C22_7 H22_7 120.0 . . ?
C7_8 O1_8 Cu3 121.7(9) . . ?
C7_8 O2_8 Cu4 122.3(8) . . ?
C8_8 O3_8 Cu7 123.6(9) . . ?
C8_8 O4_8 Cu8 121.7(9) . . ?
C9_8 N1_8 C4_8 129.3(16) . . ?
C9_8 N1_8 H1N_8 115.3 . . ?
C4_8 N1_8 H1N_8 115.3 . . ?
C2_8 C1_8 C6_8 117.8(13) . . ?
C2_8 C1_8 H1_8 121.1 . . ?
C6_8 C1_8 H1_8 121.1 . . ?
C3_8 C2_8 C1_8 120.9(12) . . ?
C3_8 C2_8 C7_8 120.8(14) . . ?
C1_8 C2_8 C7_8 118.3(13) . . ?
C4_8 C3_8 C2_8 120.3(16) . . ?
C4_8 C3_8 H3_8 119.8 . . ?
C2_8 C3_8 H3_8 119.8 . . ?
C3_8 C4_8 N1_8 123.3(16) . . ?
C3_8 C4_8 C5_8 120.5(15) . . ?
N1_8 C4_8 C5_8 116.2(14) . . ?
C6_8 C5_8 C4_8 117.8(14) . . ?
C6_8 C5_8 H5_8 121.1 . . ?
C4_8 C5_8 H5_8 121.1 . . ?
C5_8 C6_8 C1_8 122.4(14) . . ?
C5_8 C6_8 C8_8 119.5(13) . . ?
C1_8 C6_8 C8_8 118.0(13) . . ?
O2_8 C7_8 O1_8 126.8(11) . . ?
O2_8 C7_8 C2_8 117.6(14) . . ?
O1_8 C7_8 C2_8 115.6(14) . . ?
O3_8 C8_8 O4_8 125.9(13) . . ?
O3_8 C8_8 C6_8 117.9(13) . . ?
O4_8 C8_8 C6_8 116.2(12) . . ?
N1_8 C9_8 O5_8 126.8(17) . . ?
N1_8 C9_8 C10_8 117.8(18) . . ?
O5_8 C9_8 C10_8 112.7(18) . . ?
C7_9 O1_9 Cu1 120.5(8) . . ?
C7_9 O2_9 Cu2 121.6(9) . . ?
C8_9 O3_9 Cu5 120.9(8) . . ?
C8_9 O4_9 Cu6 119.9(8) . . ?
C9_9 N1_9 C4_9 127.8(16) . . ?
C9_9 N1_9 H1N_9 116.1 . . ?
C4_9 N1_9 H1N_9 116.1 . . ?
C6_9 C1_9 C2_9 119.9(13) . . ?
C6_9 C1_9 H1_9 120.0 . . ?
C2_9 C1_9 H1_9 120.0 . . ?
C1_9 C2_9 C3_9 121.5(13) . . ?
C1_9 C2_9 C7_9 121.5(13) . . ?
C3_9 C2_9 C7_9 116.8(13) . . ?
C4_9 C3_9 C2_9 119.7(14) . . ?
C4_9 C3_9 H3_9 120.2 . . ?
C2_9 C3_9 H3_9 120.2 . . ?
N1_9 C4_9 C3_9 118.5(14) . . ?
N1_9 C4_9 C5_9 121.7(14) . . ?
C3_9 C4_9 C5_9 119.8(15) . . ?
C4_9 C5_9 C6_9 118.5(14) . . ?
C4_9 C5_9 H5_9 120.8 . . ?
C6_9 C5_9 H5_9 120.8 . . ?
C1_9 C6_9 C5_9 120.6(12) . . ?
C1_9 C6_9 C8_9 120.9(13) . . ?
C5_9 C6_9 C8_9 118.5(13) . . ?
O2_9 C7_9 O1_9 128.3(12) . . ?
O2_9 C7_9 C2_9 116.2(12) . . ?
O1_9 C7_9 C2_9 115.3(12) . . ?
O3_9 C8_9 O4_9 130.2(11) . . ?
O3_9 C8_9 C6_9 114.3(12) . . ?
O4_9 C8_9 C6_9 115.4(12) . . ?
O5_9 C9_9 N1_9 129.0(19) . . ?
O5_9 C9_9 C10_9 121.0(18) . . ?
N1_9 C9_9 C10_9 109.9(16) . . ?
C11_9 C10_9 C17_9 116.5(19) . . ?
C11_9 C10_9 C9_9 105.4(17) . . ?
C17_9 C10_9 C9_9 110.9(15) . . ?
C7_10 O1_10 Cu1 123.1(8) . . ?
C7_10 O2_10 Cu2 119.9(8) . . ?
C8_10 O3_10 Cu9 122.6(7) . . ?
C8_10 O4_10 Cu10 121.4(8) . . ?
C9_10 N1_10 C4_10 136.2(16) . . ?
C9_10 N1_10 H1N_10 111.9 . . ?
C4_10 N1_10 H1N_10 111.9 . . ?
C6_10 C1_10 C2_10 119.6(12) . . ?
C6_10 C1_10 H1_10 120.2 . . ?
C2_10 C1_10 H1_10 120.2 . . ?
C3_10 C2_10 C1_10 119.9(12) . . ?
C3_10 C2_10 C7_10 119.1(12) . . ?
C1_10 C2_10 C7_10 120.1(12) . . ?
C2_10 C3_10 C4_10 121.7(14) . . ?
C2_10 C3_10 H3_10 119.2 . . ?
C4_10 C3_10 H3_10 119.2 . . ?
C3_10 C4_10 C5_10 118.7(14) . . ?
C3_10 C4_10 N1_10 120.8(14) . . ?
C5_10 C4_10 N1_10 120.4(14) . . ?
C4_10 C5_10 C6_10 119.1(13) . . ?
C4_10 C5_10 H5_10 120.5 . . ?
C6_10 C5_10 H5_10 120.5 . . ?
C1_10 C6_10 C5_10 120.6(11) . . ?
C1_10 C6_10 C8_10 120.6(12) . . ?
C5_10 C6_10 C8_10 118.8(12) . . ?
O2_10 C7_10 O1_10 127.4(11) . . ?
O2_10 C7_10 C2_10 117.3(11) . . ?
O1_10 C7_10 C2_10 115.3(11) . . ?
O4_10 C8_10 O3_10 127.1(10) . . ?
O4_10 C8_10 C6_10 116.7(12) . . ?
O3_10 C8_10 C6_10 116.3(11) . . ?
O5_10 C9_10 N1_10 108.5(16) . . ?
O5_10 C9_10 C10_10 134.2(18) . . ?
N1_10 C9_10 C10_10 117.1(18) . . ?
C7_11 O1_11 Cu7 123.2(8) . . ?
C7_11 O2_11 Cu8 122.7(8) . . ?
C8_11 O3_11 Cu9 120.7(9) . 2_666 ?
C8_11 O4_11 Cu10 120.7(8) . 2_666 ?
C9_11 N1_11 C4_11 130.1(15) . . ?
C9_11 N1_11 H1N_11 114.9 . . ?
C4_11 N1_11 H1N_11 114.9 . . ?
C6_11 C1_11 C2_11 119.0(13) . . ?
C6_11 C1_11 H1_11 120.5 . . ?
C2_11 C1_11 H1_11 120.5 . . ?
C1_11 C2_11 C3_11 119.0(13) . . ?
C1_11 C2_11 C7_11 120.8(13) . . ?
C3_11 C2_11 C7_11 120.1(13) . . ?
C2_11 C3_11 C4_11 118.8(13) . . ?
C2_11 C3_11 H3_11 120.6 . . ?
C4_11 C3_11 H3_11 120.6 . . ?
C5_11 C4_11 C3_11 119.9(15) . . ?
C5_11 C4_11 N1_11 119.9(15) . . ?
C3_11 C4_11 N1_11 119.8(13) . . ?
C6_11 C5_11 C4_11 120.5(15) . . ?
C6_11 C5_11 H5_11 119.8 . . ?
C4_11 C5_11 H5_11 119.8 . . ?
C5_11 C6_11 C1_11 122.8(13) . . ?
C5_11 C6_11 C8_11 119.8(14) . . ?
C1_11 C6_11 C8_11 117.3(13) . . ?
O1_11 C7_11 O2_11 125.4(12) . . ?
O1_11 C7_11 C2_11 116.9(12) . . ?
O2_11 C7_11 C2_11 117.7(13) . . ?
O3_11 C8_11 O4_11 127.4(12) . . ?
O3_11 C8_11 C6_11 114.8(13) . . ?
O4_11 C8_11 C6_11 117.5(13) . . ?
O5_11 C9_11 N1_11 111.8(17) . . ?
C7_12 O1_12 Cu1 120.2(10) . . ?
C7_12 O2_12 Cu2 123.4(8) . . ?
C8_12 O3_12 Cu11 122.7(10) . 2_666 ?
C8_12 O4_12 Cu12 122.6(8) . 2_666 ?
C9_12 N1_12 C4_12 135.7(15) . . ?
C9_12 N1_12 H1N_12 112.2 . . ?
C4_12 N1_12 H1N_12 112.2 . . ?
C2_12 C1_12 C6_12 120.1(12) . . ?
C2_12 C1_12 H1_12 120.0 . . ?
C6_12 C1_12 H1_12 120.0 . . ?
C1_12 C2_12 C3_12 121.4(14) . . ?
C1_12 C2_12 C7_12 119.1(12) . . ?
C3_12 C2_12 C7_12 119.5(14) . . ?
C2_12 C3_12 C4_12 118.4(15) . . ?
C2_12 C3_12 H3_12 120.8 . . ?
C4_12 C3_12 H3_12 120.8 . . ?
C5_12 C4_12 C3_12 121.6(14) . . ?
C5_12 C4_12 N1_12 122.4(15) . . ?
C3_12 C4_12 N1_12 115.7(15) . . ?
C4_12 C5_12 C6_12 119.0(15) . . ?
C4_12 C5_12 H5_12 120.5 . . ?
C6_12 C5_12 H5_12 120.5 . . ?
C5_12 C6_12 C1_12 119.3(14) . . ?
C5_12 C6_12 C8_12 119.1(14) . . ?
C1_12 C6_12 C8_12 121.4(12) . . ?
O1_12 C7_12 O2_12 127.0(13) . . ?
O1_12 C7_12 C2_12 116.5(13) . . ?
O2_12 C7_12 C2_12 116.4(12) . . ?
O3_12 C8_12 O4_12 126.2(13) . . ?
O3_12 C8_12 C6_12 116.7(13) . . ?
O4_12 C8_12 C6_12 117.1(12) . . ?
O5_12 C9_12 N1_12 134.2(16) . . ?
O5_12 C9_12 C10_12 126.2(16) . . ?
N1_12 C9_12 C10_12 98.5(13) . . ?
C17_12 C10_12 C9_12 135.7(15) . . ?
C17_12 C10_12 C11_12 95.3(13) . . ?
C9_12 C10_12 C11_12 127.6(14) . . ?
C18_12 C17_12 C10_12 111.3(18) . . ?
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 O1_9 1.941(9) . ?
Cu1 O1_12 1.963(10) . ?
Cu1 O1_10 1.965(9) . ?
Cu1 O1_1 1.973(10) . ?
Cu1 O10_15 2.162(11) . ?
Cu1 Cu2 2.654(2) . ?
Cu2 O2_12 1.949(10) . ?
Cu2 O2_1 1.968(10) . ?
Cu2 O2_10 1.990(9) . ?
Cu2 O2_9 1.994(9) . ?
Cu2 O11_15 2.118(9) . ?
Cu3 O1_2 1.948(8) . ?
Cu3 O1_8 1.949(8) . ?
Cu3 O3_1 1.957(8) . ?
Cu3 O1_5 1.969(9) . ?
Cu3 O9_15 2.137(12) . ?
Cu3 Cu4 2.661(3) . ?
Cu4 O2_5 1.935(9) . ?
Cu4 O4_1 1.961(8) . ?
Cu4 O2_8 1.965(9) . ?
Cu4 O2_2 1.987(8) . ?
Cu4 O7_15 2.154(13) . ?
Cu5 O1_3 1.950(8) . ?
Cu5 O3_6 1.951(8) 2_666 ?
Cu5 O1_4 1.966(9) . ?
Cu5 O3_9 1.981(9) . ?
Cu5 O2_15 2.128(11) . ?
Cu5 Cu6 2.645(2) . ?
Cu6 O2_3 1.921(8) . ?
Cu6 O4_6 1.950(8) 2_666 ?
Cu6 O4_9 1.961(9) . ?
Cu6 O2_4 1.967(9) . ?
Cu6 O1_15 2.203(10) . ?
Cu7 O3_4 1.927(9) . ?
Cu7 O1_11 1.944(10) . ?
Cu7 O1_7 1.959(8) . ?
Cu7 O3_8 1.983(10) . ?
Cu7 O8_15 2.135(10) . ?
Cu7 Cu8 2.651(2) . ?
Cu8 O4_8 1.940(10) . ?
Cu8 O2_11 1.946(10) . ?
Cu8 O4_4 1.956(9) . ?
Cu8 O2_7 1.993(9) . ?
Cu8 O6_15 2.125(9) . ?
Cu9 O3_2 1.929(9) . ?
Cu9 O3_10 1.958(8) . ?
Cu9 O3_11 1.965(9) 2_666 ?
Cu9 O3_3 1.979(8) 2_666 ?
Cu9 O5_15 2.156(10) . ?
Cu9 Cu10 2.647(2) . ?
Cu10 O4_3 1.938(8) 2_666 ?
Cu10 O4_10 1.959(8) . ?
Cu10 O4_11 1.984(9) 2_666 ?
Cu10 O4_2 1.995(8) . ?
Cu10 O12_15 2.114(10) . ?
Cu11 O1_6 1.950(9) . ?
Cu11 O3_5 1.950(10) . ?
Cu11 O3_12 1.959(10) 2_666 ?
Cu11 O3_7 1.959(9) . ?
Cu11 O3_15 2.156(10) . ?
Cu11 Cu12 2.650(2) . ?
Cu12 O4_5 1.939(10) . ?
Cu12 O2_6 1.961(9) . ?
Cu12 O4_12 1.969(10) 2_666 ?
Cu12 O4_7 1.975(10) . ?
Cu12 O4_15 2.107(9) . ?
O1_1 C8_1 1.264(15) . ?
O2_1 C8_1 1.238(14) . ?
O3_1 C7_1 1.263(16) . ?
O4_1 C7_1 1.247(16) . ?
O5_1 C9_1 1.22(2) . ?
N1_1 C9_1 1.30(2) . ?
N1_1 C4_1 1.481(19) . ?
N1_1 H1N_1 0.8800 . ?
C1_1 C6_1 1.340(17) . ?
C1_1 C2_1 1.424(19) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.393(19) . ?
C2_1 C7_1 1.510(12) . ?
C3_1 C4_1 1.394(19) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.39(2) . ?
C5_1 C6_1 1.444(19) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C8_1 1.530(12) . ?
C9_1 C10_1 1.52(2) . ?
C10_1 C11_1 1.50(2) . ?
C10_1 C17_1 1.515(19) . ?
C10_1 H10_1 1.0000 . ?
C11_1 C12_1 1.3900 . ?
C11_1 C16_1 1.3900 . ?
C12_1 C13_1 1.3900 . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.3900 . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.3900 . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.3900 . ?
C15_1 H15_1 0.9500 . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.3900 . ?
C17_1 C22_1 1.3900 . ?
C18_1 C19_1 1.3900 . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.3900 . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.3900 . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.3900 . ?
C21_1 H21_1 0.9500 . ?
C22_1 H22_1 0.9500 . ?
O1_2 C7_2 1.253(15) . ?
O2_2 C7_2 1.261(15) . ?
O3_2 C8_2 1.292(14) . ?
O4_2 C8_2 1.266(13) . ?
O5_2 C9_2 1.238(15) . ?
N1_2 C9_2 1.336(16) . ?
N1_2 C4_2 1.363(16) . ?
N1_2 H1N_2 0.8800 . ?
C1_2 C6_2 1.374(16) . ?
C1_2 C2_2 1.408(17) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.387(17) . ?
C2_2 C7_2 1.505(11) . ?
C3_2 C4_2 1.434(17) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.411(17) . ?
C5_2 C6_2 1.387(17) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C8_2 1.484(11) . ?
C9_2 C10_2 1.54(2) . ?
C10_2 C11_2 1.479(15) . ?
C10_2 C17_2 1.569(15) . ?
C10_2 H10_2 1.0000 . ?
C11_2 C12_2 1.3900 . ?
C11_2 C16_2 1.3900 . ?
C12_2 C13_2 1.3900 . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.3900 . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.3900 . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.3900 . ?
C15_2 H15_2 0.9500 . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.3900 . ?
C17_2 C22_2 1.3900 . ?
C18_2 C19_2 1.3900 . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.3900 . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.3900 . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.3900 . ?
C21_2 H21_2 0.9500 . ?
C22_2 H22_2 0.9500 . ?
O1_3 C7_3 1.254(13) . ?
O2_3 C7_3 1.284(13) . ?
O3_3 C8_3 1.281(13) . ?
O4_3 C8_3 1.253(13) . ?
O5_3 C9_3 1.243(16) . ?
N1_3 C9_3 1.314(16) . ?
N1_3 C4_3 1.406(15) . ?
N1_3 H1N_3 0.8800 . ?
C1_3 C2_3 1.355(16) . ?
C1_3 C6_3 1.432(16) . ?
C1_3 H1_3 0.9500 . ?
C2_3 C3_3 1.386(16) . ?
C2_3 C7_3 1.507(11) . ?
C3_3 C4_3 1.422(17) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.422(17) . ?
C5_3 C6_3 1.411(16) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C8_3 1.489(11) . ?
C9_3 C10_3 1.55(2) . ?
C10_3 C17_3 1.481(16) . ?
C10_3 C11_3 1.536(16) . ?
C10_3 H10_3 1.0000 . ?
C11_3 C12_3 1.3900 . ?
C11_3 C16_3 1.3900 . ?
C12_3 C13_3 1.3900 . ?
C12_3 H12_3 0.9500 . ?
C13_3 C14_3 1.3900 . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.3900 . ?
C14_3 H14_3 0.9500 . ?
C15_3 C16_3 1.3900 . ?
C15_3 H15_3 0.9500 . ?
C16_3 H16_3 0.9500 . ?
C17_3 C18_3 1.3900 . ?
C17_3 C22_3 1.3900 . ?
C18_3 C19_3 1.3900 . ?
C18_3 H18_3 0.9500 . ?
C19_3 C20_3 1.3900 . ?
C19_3 H19_3 0.9500 . ?
C20_3 C21_3 1.3900 . ?
C20_3 H20_3 0.9500 . ?
C21_3 C22_3 1.3900 . ?
C21_3 H21_3 0.9500 . ?
C22_3 H22_3 0.9500 . ?
O1_4 C7_4 1.250(14) . ?
O2_4 C7_4 1.266(15) . ?
O3_4 C8_4 1.274(15) . ?
O4_4 C8_4 1.261(14) . ?
O5_4 C9_4 1.249(18) . ?
N1_4 C9_4 1.33(2) . ?
N1_4 C4_4 1.409(18) . ?
N1_4 H1N_4 0.8800 . ?
C1_4 C2_4 1.397(18) . ?
C1_4 C6_4 1.399(18) . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.357(18) . ?
C2_4 C7_4 1.485(12) . ?
C3_4 C4_4 1.429(19) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.398(19) . ?
C5_4 C6_4 1.389(18) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C8_4 1.514(12) . ?
C9_4 C10_4 1.56(2) . ?
C10_4 C11_4 1.47(2) . ?
C10_4 C17_4 1.54(2) . ?
C10_4 H10_4 1.0000 . ?
C11_4 C12_4 1.3900 . ?
C11_4 C16_4 1.3900 . ?
C12_4 C13_4 1.3900 . ?
C12_4 H12_4 0.9500 . ?
C13_4 C14_4 1.3900 . ?
C13_4 H13_4 0.9500 . ?
C14_4 C15_4 1.3900 . ?
C14_4 H14_4 0.9500 . ?
C15_4 C16_4 1.3900 . ?
C15_4 H15_4 0.9500 . ?
C16_4 H16_4 0.9500 . ?
C17_4 C18_4 1.3900 . ?
C17_4 C22_4 1.3900 . ?
C18_4 C19_4 1.3900 . ?
C18_4 H18_4 0.9500 . ?
C19_4 C20_4 1.3900 . ?
C19_4 H19_4 0.9500 . ?
C20_4 C21_4 1.3900 . ?
C20_4 H20_4 0.9500 . ?
C21_4 C22_4 1.3900 . ?
C21_4 H21_4 0.9500 . ?
C22_4 H22_4 0.9500 . ?
O1_5 C7_5 1.222(17) . ?
O2_5 C7_5 1.273(17) . ?
O3_5 C8_5 1.271(16) . ?
O4_5 C8_5 1.272(15) . ?
O5_5 C9_5 1.26(2) . ?
N1_5 C4_5 1.38(2) . ?
N1_5 C9_5 1.42(2) . ?
N1_5 H1N_5 0.8800 . ?
C1_5 C2_5 1.35(2) . ?
C1_5 C6_5 1.373(18) . ?
C1_5 H1_5 0.9500 . ?
C2_5 C3_5 1.43(2) . ?
C2_5 C7_5 1.527(12) . ?
C3_5 C4_5 1.39(2) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.38(2) . ?
C5_5 C6_5 1.46(2) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C8_5 1.499(12) . ?
C9_5 C10_5 1.50(3) . ?
C10_5 C11_5 1.52(3) . ?
C10_5 C17_5 1.65(3) . ?
C11_5 C12_5 1.3900 . ?
C11_5 C16_5 1.3900 . ?
C12_5 C13_5 1.3900 . ?
C12_5 H12_5 0.9500 . ?
C13_5 C14_5 1.3900 . ?
C13_5 H13_5 0.9500 . ?
C14_5 C15_5 1.3900 . ?
C14_5 H14_5 0.9500 . ?
C15_5 C16_5 1.3900 . ?
C15_5 H15_5 0.9500 . ?
C16_5 H16_5 0.9500 . ?
O1_6 C7_6 1.257(15) . ?
O2_6 C7_6 1.247(14) . ?
O3_6 C8_6 1.245(15) . ?
O4_6 C8_6 1.282(14) . ?
O5_6 C9_6 1.216(19) . ?
N1_6 C9_6 1.348(19) . ?
N1_6 C4_6 1.482(19) . ?
N1_6 H1N_6 0.8800 . ?
C1_6 C2_6 1.385(17) . ?
C1_6 C6_6 1.398(18) . ?
C1_6 H1_6 0.9500 . ?
C2_6 C3_6 1.364(19) . ?
C2_6 C7_6 1.512(12) . ?
C3_6 C4_6 1.38(2) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.380(18) . ?
C5_6 C6_6 1.373(18) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C8_6 1.508(12) . ?
C9_6 C10_6 1.66(3) . ?
O1_7 C7_7 1.276(15) . ?
O2_7 C7_7 1.218(14) . ?
O3_7 C8_7 1.278(15) . ?
O4_7 C8_7 1.259(15) . ?
O5_7 C9_7 1.26(2) . ?
N1_7 C9_7 1.33(2) . ?
N1_7 C4_7 1.462(19) . ?
N1_7 H1N_7 0.8800 . ?
C1_7 C2_7 1.380(18) . ?
C1_7 C6_7 1.384(19) . ?
C1_7 H1_7 0.9500 . ?
C2_7 C3_7 1.403(18) . ?
C2_7 C7_7 1.502(12) . ?
C3_7 C4_7 1.42(2) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.38(2) . ?
C5_7 C6_7 1.393(18) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C8_7 1.496(12) . ?
C9_7 C10_7 1.60(3) . ?
C10_7 C17_7 1.44(2) . ?
C10_7 C11_7 1.491(11) . ?
C10_7 H10_7 1.0000 . ?
C11_7 C12_7 1.3900 . ?
C11_7 C16_7 1.3900 . ?
C12_7 C13_7 1.3900 . ?
C12_7 H12_7 0.9500 . ?
C13_7 C14_7 1.3900 . ?
C13_7 H13_7 0.9500 . ?
C14_7 C15_7 1.3900 . ?
C14_7 H14_7 0.9500 . ?
C15_7 C16_7 1.3900 . ?
C15_7 H15_7 0.9500 . ?
C16_7 H16_7 0.9500 . ?
C17_7 C18_7 1.3900 . ?
C17_7 C22_7 1.3900 . ?
C18_7 C19_7 1.3900 . ?
C18_7 H18_7 0.9500 . ?
C19_7 C20_7 1.3900 . ?
C19_7 H19_7 0.9500 . ?
C20_7 C21_7 1.3900 . ?
C20_7 H20_7 0.9500 . ?
C21_7 C22_7 1.3900 . ?
C21_7 H21_7 0.9500 . ?
C22_7 H22_7 0.9500 . ?
O1_8 C7_8 1.287(16) . ?
O2_8 C7_8 1.263(16) . ?
O3_8 C8_8 1.231(15) . ?
O4_8 C8_8 1.304(15) . ?
O5_8 C9_8 1.34(2) . ?
N1_8 C9_8 1.27(2) . ?
N1_8 C4_8 1.388(19) . ?
N1_8 H1N_8 0.8800 . ?
C1_8 C2_8 1.40(2) . ?
C1_8 C6_8 1.412(18) . ?
C1_8 H1_8 0.9500 . ?
C2_8 C3_8 1.401(19) . ?
C2_8 C7_8 1.504(12) . ?
C3_8 C4_8 1.37(2) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.45(2) . ?
C5_8 C6_8 1.377(19) . ?
C5_8 H5_8 0.9500 . ?
C6_8 C8_8 1.501(12) . ?
C9_8 C10_8 1.62(3) . ?
O1_9 C7_9 1.274(15) . ?
O2_9 C7_9 1.246(15) . ?
O3_9 C8_9 1.238(15) . ?
O4_9 C8_9 1.258(15) . ?
O5_9 C9_9 1.26(2) . ?
N1_9 C9_9 1.26(2) . ?
N1_9 C4_9 1.388(19) . ?
N1_9 H1N_9 0.8800 . ?
C1_9 C6_9 1.355(18) . ?
C1_9 C2_9 1.391(18) . ?
C1_9 H1_9 0.9500 . ?
C2_9 C3_9 1.393(19) . ?
C2_9 C7_9 1.522(12) . ?
C3_9 C4_9 1.39(2) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.42(2) . ?
C5_9 C6_9 1.440(19) . ?
C5_9 H5_9 0.9500 . ?
C6_9 C8_9 1.521(12) . ?
C9_9 C10_9 1.67(2) . ?
C10_9 C11_9 1.40(2) . ?
C10_9 C17_9 1.55(3) . ?
O1_10 C7_10 1.270(14) . ?
O2_10 C7_10 1.262(14) . ?
O3_10 C8_10 1.269(14) . ?
O4_10 C8_10 1.249(14) . ?
O5_10 C9_10 1.34(2) . ?
N1_10 C9_10 1.36(2) . ?
N1_10 C4_10 1.462(19) . ?
N1_10 H1N_10 0.8800 . ?
C1_10 C6_10 1.377(17) . ?
C1_10 C2_10 1.395(17) . ?
C1_10 H1_10 0.9500 . ?
C2_10 C3_10 1.351(18) . ?
C2_10 C7_10 1.506(12) . ?
C3_10 C4_10 1.395(19) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.396(19) . ?
C5_10 C6_10 1.399(18) . ?
C5_10 H5_10 0.9500 . ?
C6_10 C8_10 1.508(11) . ?
C9_10 C10_10 1.48(2) . ?
O1_11 C7_11 1.266(15) . ?
O2_11 C7_11 1.273(15) . ?
O3_11 C8_11 1.268(15) . ?
O4_11 C8_11 1.280(16) . ?
O5_11 C9_11 1.129(18) . ?
N1_11 C9_11 1.308(10) . ?
N1_11 C4_11 1.439(19) . ?
N1_11 H1N_11 0.8800 . ?
C1_11 C6_11 1.382(19) . ?
C1_11 C2_11 1.408(18) . ?
C1_11 H1_11 0.9500 . ?
C2_11 C3_11 1.423(18) . ?
C2_11 C7_11 1.498(12) . ?
C3_11 C4_11 1.43(2) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.365(19) . ?
C5_11 C6_11 1.356(18) . ?
C5_11 H5_11 0.9500 . ?
C6_11 C8_11 1.523(12) . ?
O1_12 C7_12 1.255(15) . ?
O2_12 C7_12 1.262(16) . ?
O3_12 C8_12 1.254(15) . ?
O4_12 C8_12 1.266(16) . ?
O5_12 C9_12 1.315(11) . ?
N1_12 C9_12 1.345(19) . ?
N1_12 C4_12 1.442(18) . ?
N1_12 H1N_12 0.8800 . ?
C1_12 C2_12 1.376(19) . ?
C1_12 C6_12 1.407(19) . ?
C1_12 H1_12 0.9500 . ?
C2_12 C3_12 1.386(18) . ?
C2_12 C7_12 1.530(12) . ?
C3_12 C4_12 1.40(2) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.39(2) . ?
C5_12 C6_12 1.407(18) . ?
C5_12 H5_12 0.9500 . ?
C6_12 C8_12 1.504(12) . ?
C9_12 C10_12 1.616(16) . ?
C10_12 C17_12 1.55(2) . ?
C10_12 C11_12 1.83(2) . ?
C17_12 C18_12 1.39(2) . ?
