#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:39:17 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281317 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/10/7131069.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_7131069
loop_
_publ_author_name
'Barnes, Thomas J.'
'Payne, Jack'
'Pike, Sebastian D.'
_publ_section_title
;
 Synthesis of a nanoscale Cu(II)₃₁-oxo-carboxylate cluster, and
 effect of Cu-oxo cluster size on visible-light absorption.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              59
_journal_page_last               62
_journal_paper_doi               10.1039/d2cc05478g
_journal_volume                  59
_journal_year                    2022
_chemical_formula_moiety         'C320 H680 Cu68 N24 O196'
_chemical_formula_sum            'C320 H680 Cu68 N24 O196'
_chemical_formula_weight         12322.14
_chemical_melting_point          ?
_chemical_name_systematic
Cu17O5(OH)6(OiPr)6(O2CtBu)10(NO3)2Â.([NEt3H][NO3])2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2022-08-11
_audit_creation_method           CRYSTALS_ver_14.61_build_6999
_audit_update_record
;
2022-10-06 deposited with the CCDC.	2022-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.7608(7)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   19.35030(10)
_cell_length_b                   33.6673(3)
_cell_length_c                   21.1824(2)
_cell_measurement_reflns_used    68884
_cell_measurement_temperature    100
_cell_measurement_theta_max      79
_cell_measurement_theta_min      3
_cell_volume                     13730.05(19)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_unetI/netI     0.067
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            137951
_diffrn_reflns_theta_full        74.910
_diffrn_reflns_theta_max         80.548
_diffrn_reflns_theta_min         3.228
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.386
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6308
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.12
_refine_diff_density_min         -1.18
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1630
_refine_ls_number_reflns         29195
_refine_ls_number_restraints     1523
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.0224179
_refine_ls_shift/su_mean         0.0005066
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² +29.06P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1611
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1611
_reflns_limit_h_max              24
_reflns_limit_h_min              -24
_reflns_limit_k_max              42
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                25319
_reflns_number_total             29303
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.75
_oxford_diffrn_Wilson_scale      1.34
_oxford_refine_ls_r_factor_ref   0.0618
_oxford_refine_ls_scale          0.6277(8)
_oxford_reflns_number_all        29195
_oxford_structure_analysis_title 'XRD\SP_Cu13\SP_Cu13.cif_od At 13: 7 on 14/ 7'
_cod_data_source_file            d2cc05478g2.cif
_cod_data_source_block           'global_CCDC5'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7131064--7131069.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7131069
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.9254(2) 0.72566(15) 0.13469(19) 0.0440 1.0000 Uani . . . . . .
C2 C 0.9817(3) 0.75616(17) 0.1235(2) 0.0516 1.0000 Uani . . . . . .
C3 C 1.0291(3) 0.7636(2) 0.1842(3) 0.0751 1.0000 Uani . . . . . .
C4 C 0.9489(3) 0.79434(18) 0.0960(3) 0.0675 1.0000 Uani . . . . . .
C5 C 1.0249(3) 0.73702(19) 0.0739(2) 0.0598 1.0000 Uani . . . . . .
C6 C 0.6467(2) 0.77222(10) 0.35811(16) 0.0388 1.0000 Uani D . . . . .
C7 C 0.6483(2) 0.81192(9) 0.39417(15) 0.0545 1.0000 Uani D . . . . .
C11 C 0.7930(3) 0.72828(15) -0.03898(19) 0.0468 1.0000 Uani . . . . . .
C12 C 0.7285(3) 0.74670(19) -0.0718(3) 0.0622 1.0000 Uani . . . . . .
C13 C 0.8423(3) 0.71383(17) -0.0854(2) 0.0538 1.0000 Uani . . . . . .
C14 C 0.4780(2) 0.78119(13) 0.2141(2) 0.0404 1.0000 Uani . . . . . .
C15 C 0.4210(3) 0.79028(16) 0.2554(3) 0.0589 1.0000 Uani . . . . . .
C16 C 0.4551(3) 0.78813(16) 0.1443(2) 0.0555 1.0000 Uani . . . . . .
C17 C 0.97432(18) 0.59274(14) 0.24978(19) 0.0487 1.0000 Uani D . . . . .
C18 C 1.04673(16) 0.58144(12) 0.28167(19) 0.0709 1.0000 Uani D . . . . .
C22 C 0.8479(2) 0.60844(14) 0.06035(18) 0.0389 1.0000 Uani . . . . . .
C23 C 0.9067(2) 0.60150(16) 0.0181(2) 0.0475 1.0000 Uani . . . . . .
C24 C 0.9606(3) 0.6343(2) 0.0291(3) 0.0630 1.0000 Uani . . . . . .
C25 C 0.8781(3) 0.60019(19) -0.0526(2) 0.0585 1.0000 Uani . . . . . .
C26 C 0.9394(3) 0.5616(2) 0.0382(3) 0.0697 1.0000 Uani . . . . . .
C27 C 0.7024(2) 0.64056(14) 0.47049(17) 0.0424 1.0000 Uani . . . . . .
C28 C 0.7177(3) 0.63867(17) 0.5434(2) 0.0595 1.0000 Uani . . . . . .
C29 C 0.7831(4) 0.6612(2) 0.5642(3) 0.0758 1.0000 Uani . . . . . .
C30 C 0.6553(4) 0.6594(3) 0.5702(3) 0.0888 1.0000 Uani . . . . . .
C31 C 0.7213(4) 0.5956(2) 0.5655(2) 0.0739 1.0000 Uani . . . . . .
C32 C 0.5186(2) 0.66324(11) 0.32832(16) 0.0320 1.0000 Uani . . . . . .
C33 C 0.4699(2) 0.67614(13) 0.37661(17) 0.0357 1.0000 Uani . . . . . .
C34 C 0.4961(2) 0.71514(15) 0.4071(2) 0.0452 1.0000 Uani . . . . . .
C35 C 0.4733(3) 0.64309(15) 0.4268(2) 0.0468 1.0000 Uani . . . . . .
C36 C 0.3949(2) 0.68080(14) 0.34595(19) 0.0412 1.0000 Uani . . . . . .
C37 C 0.8786(3) 0.48398(17) 0.1757(3) 0.0630 1.0000 Uani . . . . . .
C38 C 0.8311(5) 0.4511(2) 0.1812(4) 0.0906 1.0000 Uani . . . . . .
C39 C 0.9385(3) 0.4756(2) 0.1372(3) 0.0728 1.0000 Uani . . . . . .
C40 C 0.5802(3) 0.53562(15) 0.4235(2) 0.0493 1.0000 Uani . . . . . .
C41 C 0.5416(3) 0.54996(18) 0.4770(2) 0.0601 1.0000 Uani . . . . . .
C42 C 0.5700(5) 0.4943(3) 0.3988(4) 0.0942 1.0000 Uani . . . . . .
C43 C 0.7779(3) 0.49060(17) -0.0266(2) 0.0576 1.0000 Uani . . . . . .
C44 C 0.8109(4) 0.4585(2) -0.0661(3) 0.0785 1.0000 Uani . . . . . .
C45 C 0.8789(6) 0.4781(3) -0.0885(6) 0.1393 1.0000 Uani . . . . . .
C46 C 0.8338(6) 0.4234(2) -0.0281(4) 0.1042 1.0000 Uani . . . . . .
C47 C 0.7627(6) 0.4483(3) -0.1234(4) 0.1167 1.0000 Uani . . . . . .
C54 C 0.7096(3) 0.61955(18) -0.13657(19) 0.0521 1.0000 Uani . . . . . .
C55 C 0.7100(4) 0.6242(2) -0.2097(2) 0.0697 1.0000 Uani . . . . . .
C56 C 0.7800(5) 0.6085(4) -0.2252(3) 0.1126 1.0000 Uani . . . . . .
C57 C 0.7032(7) 0.6672(3) -0.2296(3) 0.1235 1.0000 Uani . . . . . .
C58 C 0.6543(5) 0.5978(3) -0.2425(3) 0.1102 1.0000 Uani . . . . . .
C65 C 0.37649(18) 0.55775(12) 0.31369(19) 0.0434 1.0000 Uani D . . . . .
C66 C 0.31742(15) 0.54050(11) 0.34936(16) 0.0609 1.0000 Uani D . . . . .
C70 C 0.3221(2) 0.68308(13) 0.18726(18) 0.0364 1.0000 Uani . . . . . .
C71 C 0.2481(2) 0.70070(14) 0.1814(2) 0.0437 1.0000 Uani . . . . . .
C72 C 0.1970(3) 0.67059(18) 0.1498(3) 0.0678 1.0000 Uani . . . . . .
C73 C 0.2445(3) 0.73906(17) 0.1435(3) 0.0586 1.0000 Uani . . . . . .
C74 C 0.2314(3) 0.7086(2) 0.2493(3) 0.0644 1.0000 Uani . . . . . .
O1 O 0.66249(12) 0.62715(7) 0.17781(10) 0.0279 1.0000 Uani . . . . . .
O2 O 0.60638(13) 0.58783(8) 0.26915(11) 0.0300 1.0000 Uani . . . . . .
O3 O 0.74252(13) 0.56473(8) 0.15860(12) 0.0328 1.0000 Uani . . . . . .
O4 O 0.70571(13) 0.66243(8) 0.07627(11) 0.0318 1.0000 Uani . . . . . .
O5 O 0.56894(13) 0.68480(8) 0.18633(11) 0.0300 1.0000 Uani . . . . . .
O6 O 0.79571(14) 0.68773(8) 0.18459(11) 0.0338 1.0000 Uani . . . . . .
O7 O 0.82074(13) 0.61902(9) 0.24248(12) 0.0339 1.0000 Uani . . . . . .
O8 O 0.71827(13) 0.63743(8) 0.32688(11) 0.0314 1.0000 Uani . . . . . .
O9 O 0.69197(13) 0.70544(8) 0.26840(11) 0.0319 1.0000 Uani . . . . . .
O10 O 0.68060(18) 0.60949(10) 0.44224(13) 0.0465 1.0000 Uani . . . . . .
O11 O 0.71064(18) 0.67427(10) 0.44637(13) 0.0466 1.0000 Uani . . . . . .
O12 O 0.67935(17) 0.74390(9) 0.38654(13) 0.0426 1.0000 Uani . . . . . .
O13 O 0.61539(16) 0.77115(9) 0.30334(13) 0.0408 1.0000 Uani . . . . . .
O14 O 0.93048(15) 0.56597(11) 0.23772(16) 0.0487 1.0000 Uani . . . . . .
O15 O 0.96528(15) 0.62968(11) 0.24037(15) 0.0490 1.0000 Uani . . . . . .
O16 O 0.93966(16) 0.70078(11) 0.17870(15) 0.0494 1.0000 Uani . . . . . .
O17 O 0.87064(17) 0.72704(11) 0.09780(14) 0.0490 1.0000 Uani . . . . . .
O18 O 0.64307(16) 0.61070(10) -0.01539(15) 0.0472 1.0000 Uani D . . . . .
O19 O 0.67411(16) 0.53775(11) 0.04404(14) 0.0494 1.0000 Uani D . . . . .
O20 O 0.45028(15) 0.64058(9) 0.14543(12) 0.0388 1.0000 Uani D . . . . .
O21 O 0.47369(15) 0.56766(9) 0.20823(13) 0.0407 1.0000 Uani D . . . . .
O22 O 0.7882(2) 0.48749(11) 0.03333(16) 0.0556 1.0000 Uani . . . . . .
O23 O 0.7475(2) 0.51808(11) -0.05708(16) 0.0573 1.0000 Uani . . . . . .
O24 O 0.7084(2) 0.58473(12) -0.11640(14) 0.0552 1.0000 Uani . . . . . .
O25 O 0.71112(19) 0.65083(12) -0.10490(13) 0.0540 1.0000 Uani . . . . . .
O26 O 0.43775(15) 0.54687(10) 0.32962(14) 0.0435 1.0000 Uani . . . . . .
O27 O 0.35704(15) 0.58314(9) 0.27150(14) 0.0416 1.0000 Uani . . . . . .
O28 O 0.32778(14) 0.64725(9) 0.20251(13) 0.0388 1.0000 Uani . . . . . .
O29 O 0.37122(14) 0.70653(9) 0.17833(14) 0.0394 1.0000 Uani . . . . . .
O30 O 0.78701(14) 0.59613(9) 0.04174(12) 0.0379 1.0000 Uani . . . . . .
O31 O 0.86078(16) 0.62491(12) 0.11275(14) 0.0495 1.0000 Uani . . . . . .
O32 O 0.77463(19) 0.69621(10) 0.00068(13) 0.0498 1.0000 Uani . . . . . .
O33 O 0.58204(14) 0.67071(10) 0.33822(13) 0.0416 1.0000 Uani . . . . . .
O34 O 0.49500(13) 0.64449(8) 0.27824(11) 0.0323 1.0000 Uani . . . . . .
O35 O 0.50186(15) 0.74129(9) 0.22365(14) 0.0399 1.0000 Uani . . . . . .
O36 O 0.84254(17) 0.51945(10) 0.15262(16) 0.0495 1.0000 Uani . . . . . .
O37 O 0.57638(16) 0.56420(10) 0.37313(13) 0.0425 1.0000 Uani . . . . . .
O38 O 0.7548(3) 0.54313(15) 0.3103(2) 0.0896 1.0000 Uani . . . . . .
O39 O 0.67730(17) 0.51549(9) 0.24518(15) 0.0466 1.0000 Uani . . . . . .
O40 O 0.7336(3) 0.47971(15) 0.3174(3) 0.0956 1.0000 Uani . . . . . .
O41 O 0.6716(2) 0.74846(12) 0.12881(18) 0.0665 1.0000 Uani . . . . . .
O42 O 0.59378(15) 0.71792(9) 0.06602(13) 0.0402 1.0000 Uani . . . . . .
O43 O 0.6120(2) 0.78075(12) 0.05213(19) 0.0661 1.0000 Uani . . . . . .
O44 O 0.8720(3) 0.67699(16) 0.3475(2) 0.0656 0.6388 Uani D . . 7 1 .
O45 O 0.9249(3) 0.65136(19) 0.4329(3) 0.0764 0.6388 Uani D . . 7 1 .
O46 O 0.8523(3) 0.61601(14) 0.3725(2) 0.0497 0.6388 Uani D . . 7 1 .
N1 N 0.7233(3) 0.51275(15) 0.2919(2) 0.0663 1.0000 Uani . . . . . .
N2 N 0.6258(2) 0.74996(13) 0.08216(18) 0.0500 1.0000 Uani . . . . . .
N3 N 0.8838(3) 0.64789(13) 0.3839(2) 0.0582 0.6388 Uani D . . 7 1 .
Cu1 Cu 0.63279(3) 0.675091(16) 0.12605(2) 0.0280 1.0000 Uani . . . . . .
Cu2 Cu 0.74381(3) 0.657875(17) 0.24497(2) 0.0296 1.0000 Uani . . . . . .
Cu3 Cu 0.67256(3) 0.572258(16) 0.21393(2) 0.0292 1.0000 Uani . . . . . .
Cu4 Cu 0.72475(3) 0.611806(16) 0.11193(2) 0.0289 1.0000 Uani . . . . . .
Cu5 Cu 0.78807(3) 0.694493(18) 0.09127(2) 0.0340 1.0000 Uani . . . . . .
Cu6 Cu 0.88333(3) 0.657471(19) 0.20526(3) 0.0367 1.0000 Uani . . . . . .
Cu7 Cu 0.83588(3) 0.567528(19) 0.20001(3) 0.0361 1.0000 Uani . . . . . .
Cu8 Cu 0.75873(3) 0.524261(19) 0.09611(3) 0.0402 1.0000 Uani . . . . . .
Cu9 Cu 0.70554(3) 0.655207(19) -0.01450(2) 0.0372 1.0000 Uani . . . . . .
Cu10 Cu 0.69262(3) 0.690170(17) 0.35914(2) 0.0324 1.0000 Uani . . . . . .
Cu11 Cu 0.58046(3) 0.635300(16) 0.22728(2) 0.0274 1.0000 Uani . . . . . .
Cu12 Cu 0.64790(3) 0.599999(17) 0.35419(2) 0.0312 1.0000 Uani . . . . . .
Cu13 Cu 0.59683(3) 0.726820(16) 0.24579(2) 0.0313 1.0000 Uani . . . . . .
Cu14 Cu 0.46911(3) 0.693480(16) 0.17941(2) 0.0307 1.0000 Uani . . . . . .
Cu15 Cu 0.52111(3) 0.563737(17) 0.29282(2) 0.0311 1.0000 Uani . . . . . .
Cu16 Cu 0.40655(3) 0.610501(17) 0.20878(2) 0.0320 1.0000 Uani . . . . . .
Cu17 Cu 0.69615(3) 0.56384(2) -0.03235(3) 0.0416 1.0000 Uani . . . . . .
C100 C 0.7109(4) 0.83566(19) 0.3786(4) 0.0732 0.5708 Uani D . . 1 1 .
C101 C 0.7232(4) 0.8249(2) 0.4095(5) 0.0736 0.4292 Uani D . . 1 2 .
C90 C 0.6143(6) 0.80640(19) 0.4551(4) 0.0607 0.4292 Uani D . . 1 2 .
C91 C 0.6531(5) 0.80372(17) 0.4647(3) 0.0749 0.5708 Uani D . . 1 1 .
C80 C 0.5819(4) 0.83499(19) 0.3738(4) 0.0721 0.5708 Uani D . . 1 1 .
C81 C 0.6090(6) 0.84281(18) 0.3531(3) 0.0739 0.4292 Uani D . . 1 2 .
C210 C 1.0565(3) 0.53645(18) 0.2764(4) 0.0938 0.8119 Uani D . . 2 1 .
C211 C 1.0857(6) 0.5585(7) 0.2343(5) 0.0806 0.1881 Uani D . . 2 2 .
C190 C 1.0518(3) 0.5937(3) 0.3513(3) 0.0943 0.8119 Uani D . . 2 1 .
C191 C 1.0381(3) 0.5557(7) 0.3394(8) 0.0749 0.1881 Uani D . . 2 2 .
C200 C 1.1017(2) 0.6031(2) 0.2481(3) 0.0733 0.8119 Uani D . . 2 1 .
C201 C 1.0862(6) 0.6194(2) 0.3020(11) 0.0788 0.1881 Uani D . . 2 2 .
C670 C 0.3379(5) 0.4993(3) 0.3734(8) 0.0542 0.2449 Uani D . . 3 2 .
C671 C 0.3486(3) 0.5135(2) 0.4022(3) 0.0911 0.7551 Uani D . . 3 1 .
C690 C 0.2519(4) 0.5382(5) 0.3044(4) 0.0744 0.2449 Uani D . . 3 2 .
C691 C 0.2685(3) 0.5171(2) 0.3033(3) 0.0759 0.7551 Uani D . . 3 1 .
C680 C 0.3060(7) 0.5673(3) 0.4046(6) 0.0756 0.2449 Uani D . . 3 2 .
C681 C 0.2786(3) 0.57438(19) 0.3771(3) 0.0703 0.7551 Uani D . . 3 1 .
C620 C 0.4378(3) 0.5289(2) 0.1949(4) 0.0479 0.3549 Uani D . . 4 2 .
C621 C 0.4703(5) 0.5357(3) 0.1638(4) 0.0507 0.3302 Uani D . . 4 1 .
C630 C 0.4331(10) 0.5015(3) 0.1874(7) 0.0685 0.3302 Uani D . . 4 1 .
C631 C 0.4873(6) 0.4950(2) 0.2059(5) 0.0493 0.3549 Uani D . . 4 2 .
C640 C 0.4253(8) 0.5214(3) 0.1253(5) 0.0655 0.3549 Uani D . . 4 2 .
C641 C 0.4167(11) 0.5431(4) 0.1105(6) 0.0964 0.3302 Uani D . . 4 1 .
C590 C 0.4351(4) 0.63288(19) 0.0811(3) 0.0481 0.4217 Uani D . . 5 1 .
C591 C 0.4372(6) 0.6262(4) 0.0848(4) 0.0487 0.2268 Uani D . . 5 2 .
C610 C 0.3679(7) 0.6422(9) 0.0557(6) 0.0666 0.2268 Uani D . . 5 2 .
C611 C 0.4096(8) 0.6710(4) 0.0474(3) 0.0745 0.4217 Uani D . . 5 1 .
C600 C 0.5018(6) 0.6208(4) 0.0531(4) 0.0643 0.4217 Uani D . . 5 1 .
C601 C 0.4924(9) 0.6420(8) 0.0444(5) 0.0564 0.2268 Uani D . . 5 2 .
C511 C 0.6264(5) 0.5086(2) 0.0334(4) 0.0789 0.3150 Uani D . . 6 2 .
C480 C 0.5748(3) 0.6153(2) -0.0298(4) 0.0558 0.3515 Uani D . . 6 1 .
C531 C 0.5620(6) 0.5227(5) 0.0002(8) 0.0704 0.3150 Uani D . . 6 2 .
C521 C 0.6245(8) 0.4823(5) 0.0875(8) 0.0728 0.3150 Uani D . . 6 2 .
C500 C 0.5578(6) 0.6519(3) -0.0636(8) 0.0672 0.3515 Uani D . . 6 1 .
C490 C 0.5408(6) 0.5788(4) -0.0515(9) 0.0715 0.3515 Uani D . . 6 1 .
C311 C 1.0396(3) 0.7234(4) 0.4053(3) 0.1178 1.0000 Uani D . . . . .
N7 N 0.9654(3) 0.7327(3) 0.4051(3) 0.1164 1.0000 Uani D . . . . .
C312 C 0.9438(3) 0.7403(4) 0.4692(3) 0.1125 1.0000 Uani D . . . . .
C315 C 0.8675(4) 0.7441(4) 0.4697(4) 0.1214 1.0000 Uani D . . . . .
C314 C 1.0600(4) 0.7128(4) 0.3413(3) 0.1129 1.0000 Uani D . . . . .
O490 O 0.8487(3) 0.7139(2) 0.3135(3) 0.0702 0.3612 Uani D . . 7 2 .
O491 O 0.8484(2) 0.81573(15) 0.2661(3) 0.0918 0.6388 Uani D . . 7 1 .
O480 O 0.8862(3) 0.7743(3) 0.3181(3) 0.0831 0.3612 Uani D . . 7 2 .
O481 O 0.8258(2) 0.76641(18) 0.2031(3) 0.1075 0.6388 Uani D . . 7 1 .
O470 O 0.7985(3) 0.7585(2) 0.2514(3) 0.0597 0.3612 Uani D . . 7 2 .
O471 O 0.7888(2) 0.76625(18) 0.2946(3) 0.1049 0.6388 Uani D . . 7 1 .
N40 N 0.8445(3) 0.74887(19) 0.2943(2) 0.0694 0.3612 Uani D . . 7 2 .
N41 N 0.82084(18) 0.78267(13) 0.2546(2) 0.0841 0.6388 Uani D . . 7 1 .
O50 O 0.8183(6) 0.6169(6) 0.4213(5) 0.1036 0.3612 Uani D . . 7 2 .
N4 N 0.8732(4) 0.5994(4) 0.4142(3) 0.1056 0.3612 Uani D . . 7 2 .
O52 O 0.9080(7) 0.5843(6) 0.4612(5) 0.1226 0.3612 Uani D . . 7 2 .
O51 O 0.8907(7) 0.5939(6) 0.3599(4) 0.1120 0.3612 Uani D . . 7 2 .
N8 N 0.7754(10) 0.3805(4) 0.4077(8) 0.3959 1.0000 Uani D . . . . .
C305 C 0.8235(15) 0.3471(7) 0.3169(10) 0.3926 1.0000 Uani D . . . . .
C303 C 0.7595(17) 0.3405(4) 0.4332(10) 0.3954 1.0000 Uani D . . . . .
C301 C 0.7092(14) 0.4028(6) 0.4160(9) 0.3969 1.0000 Uani D . . . . .
C306 C 0.7289(18) 0.3425(6) 0.4940(12) 0.3966 1.0000 Uani D . . . . .
C302 C 0.7677(12) 0.3728(7) 0.3379(7) 0.3961 1.0000 Uani D . . . . .
C304 C 0.6562(11) 0.4003(8) 0.3588(14) 0.4013 1.0000 Uani D . . . . .
C313 C 0.9609(5) 0.7716(3) 0.3664(4) 0.1425 1.0000 Uani D . . . . .
C316 C 1.0150(7) 0.8024(4) 0.3910(6) 0.1572 1.0000 Uani D . . . . .
H31 H 1.0625 0.7838 0.1774 0.1108 1.0000 Uiso R . . . . .
H32 H 1.0006 0.7723 0.2167 0.1108 1.0000 Uiso R . . . . .
H33 H 1.0524 0.7394 0.1984 0.1109 1.0000 Uiso R . . . . .
H41 H 0.9841 0.8140 0.0922 0.0979 1.0000 Uiso R . . . . .
H42 H 0.9161 0.8043 0.1234 0.0979 1.0000 Uiso R . . . . .
H43 H 0.9248 0.7893 0.0553 0.0978 1.0000 Uiso R . . . . .
H51 H 1.0587 0.7563 0.0616 0.0889 1.0000 Uiso R . . . . .
H52 H 1.0493 0.7137 0.0916 0.0890 1.0000 Uiso R . . . . .
H53 H 0.9946 0.7296 0.0361 0.0887 1.0000 Uiso R . . . . .
H111 H 0.8169 0.7490 -0.0118 0.0557 1.0000 Uiso R . . . . .
H121 H 0.6971 0.7536 -0.0416 0.0929 1.0000 Uiso R . . . . .
H123 H 0.7427 0.7703 -0.0927 0.0926 1.0000 Uiso R . . . . .
H122 H 0.7065 0.7289 -0.1031 0.0930 1.0000 Uiso R . . . . .
H131 H 0.8863 0.7059 -0.0628 0.0807 1.0000 Uiso R . . . . .
H132 H 0.8496 0.7350 -0.1145 0.0809 1.0000 Uiso R . . . . .
H133 H 0.8221 0.6911 -0.1085 0.0810 1.0000 Uiso R . . . . .
H141 H 0.5172 0.7990 0.2270 0.0476 1.0000 Uiso R . . . . .
H151 H 0.4362 0.7854 0.2994 0.0901 1.0000 Uiso R . . . . .
H153 H 0.4074 0.8176 0.2505 0.0903 1.0000 Uiso R . . . . .
H152 H 0.3814 0.7732 0.2412 0.0898 1.0000 Uiso R . . . . .
H161 H 0.4911 0.7803 0.1196 0.0818 1.0000 Uiso R . . . . .
H163 H 0.4447 0.8155 0.1373 0.0818 1.0000 Uiso R . . . . .
H162 H 0.4137 0.7728 0.1335 0.0817 1.0000 Uiso R . . . . .
H241 H 0.9967 0.6305 0.0015 0.0949 1.0000 Uiso R . . . . .
H243 H 0.9390 0.6601 0.0208 0.0950 1.0000 Uiso R . . . . .
H242 H 0.9807 0.6327 0.0729 0.0950 1.0000 Uiso R . . . . .
H251 H 0.9163 0.5966 -0.0787 0.0890 1.0000 Uiso R . . . . .
H252 H 0.8528 0.6245 -0.0647 0.0887 1.0000 Uiso R . . . . .
H253 H 0.8468 0.5777 -0.0590 0.0887 1.0000 Uiso R . . . . .
H262 H 0.9761 0.5565 0.0128 0.1039 1.0000 Uiso R . . . . .
H261 H 0.9571 0.5632 0.0825 0.1039 1.0000 Uiso R . . . . .
H263 H 0.9051 0.5408 0.0321 0.1039 1.0000 Uiso R . . . . .
H292 H 0.7978 0.6567 0.6083 0.1138 1.0000 Uiso R . . . . .
H291 H 0.7754 0.6889 0.5575 0.1140 1.0000 Uiso R . . . . .
H293 H 0.8192 0.6525 0.5391 0.1138 1.0000 Uiso R . . . . .
H302 H 0.6603 0.6582 0.6155 0.1308 1.0000 Uiso R . . . . .
H301 H 0.6537 0.6870 0.5573 0.1308 1.0000 Uiso R . . . . .
H303 H 0.6127 0.6466 0.5548 0.1311 1.0000 Uiso R . . . . .
H312 H 0.7316 0.5944 0.6103 0.1099 1.0000 Uiso R . . . . .
H311 H 0.7568 0.5821 0.5460 0.1096 1.0000 Uiso R . . . . .
H313 H 0.6773 0.5829 0.5539 0.1097 1.0000 Uiso R . . . . .
H341 H 0.4643 0.7236 0.4366 0.0680 1.0000 Uiso R . . . . .
H343 H 0.4992 0.7354 0.3758 0.0679 1.0000 Uiso R . . . . .
H342 H 0.5405 0.7109 0.4300 0.0680 1.0000 Uiso R . . . . .
H351 H 0.4479 0.6515 0.4611 0.0696 1.0000 Uiso R . . . . .
H353 H 0.5209 0.6381 0.4424 0.0700 1.0000 Uiso R . . . . .
H352 H 0.4522 0.6195 0.4081 0.0698 1.0000 Uiso R . . . . .
H361 H 0.3658 0.6900 0.3768 0.0617 1.0000 Uiso R . . . . .
H363 H 0.3944 0.7003 0.3131 0.0615 1.0000 Uiso R . . . . .
H362 H 0.3782 0.6559 0.3288 0.0616 1.0000 Uiso R . . . . .
H371 H 0.8986 0.4887 0.2202 0.0748 1.0000 Uiso R . . . . .
H382 H 0.7911 0.4605 0.2002 0.1350 1.0000 Uiso R . . . . .
H381 H 0.8545 0.4313 0.2086 0.1351 1.0000 Uiso R . . . . .
H383 H 0.8178 0.4402 0.1399 0.1351 1.0000 Uiso R . . . . .
H391 H 0.9717 0.4961 0.1430 0.1078 1.0000 Uiso R . . . . .
H392 H 0.9605 0.4512 0.1505 0.1078 1.0000 Uiso R . . . . .
H393 H 0.9222 0.4736 0.0935 0.1079 1.0000 Uiso R . . . . .
H401 H 0.6306 0.5333 0.4403 0.0577 1.0000 Uiso R . . . . .
H411 H 0.5595 0.5756 0.4898 0.0899 1.0000 Uiso R . . . . .
H413 H 0.5492 0.5318 0.5123 0.0898 1.0000 Uiso R . . . . .
H412 H 0.4931 0.5514 0.4633 0.0898 1.0000 Uiso R . . . . .
H421 H 0.6054 0.4892 0.3702 0.1420 1.0000 Uiso R . . . . .
H423 H 0.5756 0.4754 0.4339 0.1421 1.0000 Uiso R . . . . .
H422 H 0.5238 0.4918 0.3761 0.1421 1.0000 Uiso R . . . . .
H451 H 0.9065 0.4577 -0.1054 0.1969 1.0000 Uiso R . . . . .
H453 H 0.9048 0.4906 -0.0526 0.1970 1.0000 Uiso R . . . . .
H452 H 0.8660 0.4978 -0.1206 0.1971 1.0000 Uiso R . . . . .
H461 H 0.8579 0.4059 -0.0538 0.1520 1.0000 Uiso R . . . . .
H462 H 0.8645 0.4313 0.0080 0.1518 1.0000 Uiso R . . . . .
H463 H 0.7940 0.4102 -0.0144 0.1519 1.0000 Uiso R . . . . .
H471 H 0.7863 0.4308 -0.1500 0.1821 1.0000 Uiso R . . . . .
H472 H 0.7498 0.4723 -0.1459 0.1819 1.0000 Uiso R . . . . .
H473 H 0.7215 0.4355 -0.1111 0.1819 1.0000 Uiso R . . . . .
H561 H 0.7838 0.6131 -0.2693 0.1688 1.0000 Uiso R . . . . .
H562 H 0.8168 0.6225 -0.2002 0.1689 1.0000 Uiso R . . . . .
H563 H 0.7835 0.5804 -0.2165 0.1689 1.0000 Uiso R . . . . .
H571 H 0.6988 0.6688 -0.2750 0.1920 1.0000 Uiso R . . . . .
H572 H 0.7441 0.6813 -0.2122 0.1920 1.0000 Uiso R . . . . .
H573 H 0.6629 0.6786 -0.2133 0.1920 1.0000 Uiso R . . . . .
H581 H 0.6609 0.5956 -0.2866 0.1608 1.0000 Uiso R . . . . .
H582 H 0.6097 0.6095 -0.2389 0.1611 1.0000 Uiso R . . . . .
H583 H 0.6557 0.5716 -0.2238 0.1609 1.0000 Uiso R . . . . .
H721 H 0.1510 0.6820 0.1456 0.1019 1.0000 Uiso R . . . . .
H723 H 0.2091 0.6642 0.1083 0.1017 1.0000 Uiso R . . . . .
H722 H 0.1966 0.6472 0.1751 0.1022 1.0000 Uiso R . . . . .
H731 H 0.1978 0.7498 0.1414 0.0888 1.0000 Uiso R . . . . .
H733 H 0.2767 0.7581 0.1638 0.0888 1.0000 Uiso R . . . . .
H732 H 0.2566 0.7340 0.1016 0.0888 1.0000 Uiso R . . . . .
H741 H 0.1850 0.7186 0.2482 0.0973 1.0000 Uiso R . . . . .
H743 H 0.2637 0.7280 0.2686 0.0969 1.0000 Uiso R . . . . .
H742 H 0.2351 0.6841 0.2732 0.0970 1.0000 Uiso R . . . . .
H1001 H 0.7116 0.8604 0.4013 0.1070 0.5708 Uiso R . . 1 1 .
H1003 H 0.7526 0.8206 0.3912 0.1069 0.5708 Uiso R . . 1 1 .
H1002 H 0.7069 0.8405 0.3336 0.1069 0.5708 Uiso R . . 1 1 .
H1011 H 0.7243 0.8520 0.4234 0.1070 0.4292 Uiso R . . 1 2 .
H1012 H 0.7474 0.8222 0.3723 0.1070 0.4292 Uiso R . . 1 2 .
H1013 H 0.7446 0.8083 0.4430 0.1068 0.4292 Uiso R . . 1 2 .
H901 H 0.6234 0.8295 0.4813 0.0900 0.4292 Uiso R . . 1 2 .
H902 H 0.6330 0.7830 0.4768 0.0900 0.4292 Uiso R . . 1 2 .
H903 H 0.5650 0.8034 0.4450 0.0899 0.4292 Uiso R . . 1 2 .
H911 H 0.6463 0.8283 0.4865 0.1100 0.5708 Uiso R . . 1 1 .
H912 H 0.6987 0.7936 0.4774 0.1100 0.5708 Uiso R . . 1 1 .
H913 H 0.6186 0.7844 0.4734 0.1099 0.5708 Uiso R . . 1 1 .
H801 H 0.5861 0.8614 0.3911 0.1059 0.5708 Uiso R . . 1 1 .
H802 H 0.5748 0.8363 0.3283 0.1061 0.5708 Uiso R . . 1 1 .
H803 H 0.5429 0.8220 0.3899 0.1058 0.5708 Uiso R . . 1 1 .
H811 H 0.6111 0.8675 0.3764 0.1060 0.4292 Uiso R . . 1 2 .
H812 H 0.6307 0.8458 0.3144 0.1060 0.4292 Uiso R . . 1 2 .
H813 H 0.5614 0.8343 0.3444 0.1060 0.4292 Uiso R . . 1 2 .
H2101 H 1.0956 0.5288 0.3054 0.1348 0.8119 Uiso R . . 2 1 .
H2102 H 1.0658 0.5298 0.2342 0.1345 0.8119 Uiso R . . 2 1 .
H2103 H 1.0164 0.5228 0.2875 0.1347 0.8119 Uiso R . . 2 1 .
H2111 H 1.1241 0.5450 0.2572 0.1170 0.1881 Uiso R . . 2 2 .
H2112 H 1.1025 0.5755 0.2027 0.1170 0.1881 Uiso R . . 2 2 .
H2113 H 1.0547 0.5392 0.2141 0.1169 0.1881 Uiso R . . 2 2 .
H1901 H 1.0979 0.5869 0.3708 0.1389 0.8119 Uiso R . . 2 1 .
H1902 H 1.0450 0.6220 0.3550 0.1390 0.8119 Uiso R . . 2 1 .
H1903 H 1.0176 0.5793 0.3729 0.1389 0.8119 Uiso R . . 2 1 .
H1911 H 1.0822 0.5437 0.3558 0.1090 0.1881 Uiso R . . 2 2 .
H1912 H 1.0229 0.5728 0.3710 0.1090 0.1881 Uiso R . . 2 2 .
H1913 H 1.0041 0.5351 0.3287 0.1090 0.1881 Uiso R . . 2 2 .
H2001 H 1.1463 0.5981 0.2707 0.1090 0.8119 Uiso R . . 2 1 .
H2002 H 1.0939 0.6314 0.2471 0.1090 0.8119 Uiso R . . 2 1 .
H2003 H 1.1021 0.5936 0.2052 0.1090 0.8119 Uiso R . . 2 1 .
H2012 H 1.1406 0.6096 0.3049 0.1150 0.1881 Uiso R . . 2 2 .
H2011 H 1.0841 0.6371 0.2595 0.1150 0.1881 Uiso R . . 2 2 .
H2013 H 1.0592 0.6341 0.3530 0.1150 0.1881 Uiso R . . 2 2 .
H6702 H 0.2995 0.4872 0.3917 0.0840 0.2449 Uiso R . . 3 2 .
H6701 H 0.3776 0.5003 0.4047 0.0841 0.2449 Uiso R . . 3 2 .
H6703 H 0.3492 0.4836 0.3379 0.0839 0.2449 Uiso R . . 3 2 .
H6712 H 0.3128 0.4980 0.4186 0.1321 0.7551 Uiso R . . 3 1 .
H6711 H 0.3707 0.5297 0.4357 0.1318 0.7551 Uiso R . . 3 1 .
H6713 H 0.3823 0.4960 0.3865 0.1321 0.7551 Uiso R . . 3 1 .
H6902 H 0.2141 0.5298 0.3274 0.1110 0.2449 Uiso R . . 3 2 .
H6901 H 0.2422 0.5643 0.2875 0.1110 0.2449 Uiso R . . 3 2 .
H6903 H 0.2573 0.5200 0.2705 0.1109 0.2449 Uiso R . . 3 2 .
H6911 H 0.2327 0.5053 0.3263 0.1120 0.7551 Uiso R . . 3 1 .
H6912 H 0.2484 0.5348 0.2712 0.1119 0.7551 Uiso R . . 3 1 .
H6913 H 0.2950 0.4967 0.2849 0.1121 0.7551 Uiso R . . 3 1 .
H6801 H 0.2574 0.5697 0.4099 0.1101 0.2449 Uiso R . . 3 2 .
H6802 H 0.3252 0.5931 0.3975 0.1101 0.2449 Uiso R . . 3 2 .
H6803 H 0.3303 0.5557 0.4420 0.1100 0.2449 Uiso R . . 3 2 .
H6811 H 0.2464 0.5643 0.4049 0.1051 0.7551 Uiso R . . 3 1 .
H6812 H 0.3117 0.5919 0.4001 0.1052 0.7551 Uiso R . . 3 1 .
H6813 H 0.2531 0.5886 0.3431 0.1049 0.7551 Uiso R . . 3 1 .
H6201 H 0.3979 0.5206 0.2148 0.0711 0.3549 Uiso R . . 4 2 .
H6211 H 0.5156 0.5296 0.1471 0.0619 0.3302 Uiso R . . 4 1 .
H6302 H 0.4147 0.4847 0.1530 0.0988 0.3302 Uiso R . . 4 1 .
H6301 H 0.4655 0.4868 0.2156 0.0988 0.3302 Uiso R . . 4 1 .
H6303 H 0.3959 0.5108 0.2097 0.0990 0.3302 Uiso R . . 4 1 .
H6311 H 0.4637 0.4710 0.1920 0.0690 0.3549 Uiso R . . 4 2 .
H6313 H 0.5042 0.4924 0.2495 0.0690 0.3549 Uiso R . . 4 2 .
H6312 H 0.5256 0.4996 0.1812 0.0691 0.3549 Uiso R . . 4 2 .
H6401 H 0.4280 0.4933 0.1180 0.0871 0.3549 Uiso R . . 4 2 .
H6403 H 0.3797 0.5305 0.1096 0.0871 0.3549 Uiso R . . 4 2 .
H6402 H 0.4598 0.5351 0.1037 0.0870 0.3549 Uiso R . . 4 2 .
H6411 H 0.4110 0.5201 0.0833 0.1360 0.3302 Uiso R . . 4 1 .
H6413 H 0.4256 0.5662 0.0854 0.1361 0.3302 Uiso R . . 4 1 .
H6412 H 0.3749 0.5473 0.1308 0.1360 0.3302 Uiso R . . 4 1 .
H5901 H 0.4000 0.6115 0.0733 0.0529 0.4217 Uiso R . . 5 1 .
H5911 H 0.4387 0.5983 0.0759 0.0720 0.2268 Uiso R . . 5 2 .
H6101 H 0.3747 0.6551 0.0162 0.0990 0.2268 Uiso R . . 5 2 .
H6102 H 0.3501 0.6608 0.0842 0.0990 0.2268 Uiso R . . 5 2 .
H6103 H 0.3359 0.6206 0.0484 0.0990 0.2268 Uiso R . . 5 2 .
H6111 H 0.3898 0.6646 0.0053 0.0990 0.4217 Uiso R . . 5 1 .
H6113 H 0.4472 0.6893 0.0448 0.0988 0.4217 Uiso R . . 5 1 .
H6112 H 0.3745 0.6829 0.0705 0.0991 0.4217 Uiso R . . 5 1 .
H6001 H 0.4927 0.6153 0.0084 0.0859 0.4217 Uiso R . . 5 1 .
H6003 H 0.5346 0.6422 0.0585 0.0860 0.4217 Uiso R . . 5 1 .
H6002 H 0.5218 0.5976 0.0741 0.0860 0.4217 Uiso R . . 5 1 .
H6011 H 0.4833 0.6325 0.0016 0.0800 0.2268 Uiso R . . 5 2 .
H6013 H 0.4930 0.6706 0.0443 0.0799 0.2268 Uiso R . . 5 2 .
H6012 H 0.5368 0.6323 0.0621 0.0800 0.2268 Uiso R . . 5 2 .
H5111 H 0.6367 0.4874 0.0051 0.1231 0.3150 Uiso R . . 6 2 .
H4801 H 0.5553 0.6190 0.0096 0.0850 0.3515 Uiso R . . 6 1 .
H5311 H 0.5287 0.5015 -0.0031 0.1121 0.3150 Uiso R . . 6 2 .
H5312 H 0.5706 0.5314 -0.0413 0.1120 0.3150 Uiso R . . 6 2 .
H5313 H 0.5446 0.5445 0.0233 0.1120 0.3150 Uiso R . . 6 2 .
H5212 H 0.6053 0.4572 0.0733 0.1200 0.3150 Uiso R . . 6 2 .
H5211 H 0.5951 0.4943 0.1159 0.1201 0.3150 Uiso R . . 6 2 .
H5213 H 0.6701 0.4780 0.1098 0.1200 0.3150 Uiso R . . 6 2 .
H5002 H 0.5104 0.6588 -0.0594 0.1020 0.3515 Uiso R . . 6 1 .
H5001 H 0.5875 0.6723 -0.0472 0.1020 0.3515 Uiso . . . 6 1 .
H5003 H 0.5635 0.6478 -0.1078 0.1020 0.3515 Uiso R . . 6 1 .
H4902 H 0.4927 0.5840 -0.0647 0.1090 0.3515 Uiso R . . 6 1 .
H4901 H 0.5632 0.5689 -0.0867 0.1090 0.3515 Uiso R . . 6 1 .
H4903 H 0.5448 0.5594 -0.0180 0.1090 0.3515 Uiso R . . 6 1 .
H3121 H 0.9682 0.7636 0.4883 0.1351 1.0000 Uiso R . . . . .
H3122 H 0.9561 0.7171 0.4950 0.1354 1.0000 Uiso R . . . . .
H3151 H 0.8575 0.7555 0.5094 0.1799 1.0000 Uiso R . . . . .
H3153 H 0.8507 0.7613 0.4345 0.1799 1.0000 Uiso R . . . . .
H3152 H 0.8463 0.7182 0.4638 0.1801 1.0000 Uiso R . . . . .
H3141 H 1.0862 0.6884 0.3425 0.1652 1.0000 Uiso R . . . . .
H3143 H 1.0878 0.7341 0.3276 0.1650 1.0000 Uiso R . . . . .
H3142 H 1.0184 0.7097 0.3125 0.1650 1.0000 Uiso R . . . . .
H91 H 0.7171 0.7245 0.2666 0.0483 1.0000 Uiso R . . . . .
H61 H 0.8047 0.7095 0.1993 0.0501 1.0000 Uiso R . . . . .
H71 H 0.8339 0.6181 0.2801 0.0511 1.0000 Uiso R . . . . .
H81 H 0.7558 0.6283 0.3421 0.0471 1.0000 Uiso R . . . . .
H72 H 0.9391 0.7136 0.3854 0.1742 1.0000 Uiso R . . . . .
H82 H 0.8158 0.3900 0.4257 0.5471 1.0000 Uiso R . . . . .
H3131 H 0.9116 0.7836 0.3691 0.1655 1.0000 Uiso R . . . . .
H3132 H 0.9874 0.7627 0.3315 0.2070 1.0000 Uiso R . . . . .
H3111 H 1.0688 0.7450 0.4248 0.1381 1.0000 Uiso R . . . . .
H3112 H 1.0453 0.6991 0.4312 0.1384 1.0000 Uiso R . . . . .
H3161 H 1.0019 0.8291 0.3758 0.2261 1.0000 Uiso R . . . . .
H3162 H 1.0213 0.8026 0.4374 0.2260 1.0000 Uiso R . . . . .
H3163 H 1.0596 0.7957 0.3757 0.2261 1.0000 Uiso R . . . . .
H3041 H 0.6134 0.4121 0.3696 0.5540 1.0000 Uiso R . . . . .
H3042 H 0.6675 0.4114 0.3193 0.5540 1.0000 Uiso R . . . . .
H3043 H 0.6496 0.3721 0.3542 0.5541 1.0000 Uiso R . . . . .
H3021 H 0.7720 0.3984 0.3171 0.4380 1.0000 Uiso R . . . . .
H3022 H 0.7228 0.3610 0.3251 0.4381 1.0000 Uiso R . . . . .
H3011 H 0.7199 0.4309 0.4150 0.4390 1.0000 Uiso R . . . . .
H3012 H 0.6919 0.3965 0.4566 0.4390 1.0000 Uiso R . . . . .
H3061 H 0.7348 0.3183 0.5171 0.4388 1.0000 Uiso R . . . . .
H3062 H 0.7476 0.3638 0.5196 0.4388 1.0000 Uiso R . . . . .
H3063 H 0.6808 0.3470 0.4825 0.4388 1.0000 Uiso R . . . . .
H3031 H 0.7997 0.3244 0.4419 0.4378 1.0000 Uiso R . . . . .
H3032 H 0.7293 0.3287 0.4004 0.4378 1.0000 Uiso R . . . . .
H3051 H 0.8157 0.3431 0.2724 0.4680 1.0000 Uiso R . . . . .
H3052 H 0.8671 0.3598 0.3269 0.4680 1.0000 Uiso R . . . . .
H3053 H 0.8235 0.3223 0.3380 0.4680 1.0000 Uiso R . . . . .
H201 H 0.4606 0.6311 0.1052 0.0466 0.3515 Uiso R . . 5 3 .
H211 H 0.4818 0.5516 0.1729 0.0488 0.3149 Uiso R . . 4 3 .
H191 H 0.6285 0.5323 0.0546 0.0593 0.6851 Uiso R . . 6 3 .
H181 H 0.5953 0.6116 -0.0088 0.0566 0.6485 Uiso R . . 6 4 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Cu -1.9646 0.5888 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . O16 . 116.9(4) yes
C2 . C1 . O17 . 116.7(4) yes
O16 . C1 . O17 . 126.4(4) yes
C1 . C2 . C3 . 110.9(4) yes
C1 . C2 . C4 . 110.4(4) yes
C3 . C2 . C4 . 112.2(5) yes
C1 . C2 . C5 . 105.4(4) yes
C3 . C2 . C5 . 108.7(5) yes
C4 . C2 . C5 . 108.9(4) yes
C2 . C3 . H31 . 110.4 no
C2 . C3 . H32 . 108.1 no
H31 . C3 . H32 . 109.2 no
C2 . C3 . H33 . 110.4 no
H31 . C3 . H33 . 110.2 no
H32 . C3 . H33 . 108.5 no
C2 . C4 . H41 . 110.0 no
C2 . C4 . H42 . 109.8 no
H41 . C4 . H42 . 109.2 no
C2 . C4 . H43 . 110.0 no
H41 . C4 . H43 . 109.4 no
H42 . C4 . H43 . 108.3 no
C2 . C5 . H51 . 109.2 no
C2 . C5 . H52 . 110.4 no
H51 . C5 . H52 . 109.0 no
C2 . C5 . H53 . 110.1 no
H51 . C5 . H53 . 108.3 no
H52 . C5 . H53 . 109.7 no
C7 . C6 . O12 . 115.8(3) yes
C7 . C6 . O13 . 117.9(3) yes
O12 . C6 . O13 . 126.3(3) yes
C6 . C7 . C100 . 109.09(5) yes
C6 . C7 . C91 . 109.15(5) yes
C100 . C7 . C91 . 109.82(5) yes
C6 . C7 . C80 . 109.13(5) yes
C100 . C7 . C80 . 109.81(5) yes
C91 . C7 . C80 . 109.82(5) yes
C6 . C7 . C101 . 109.12(5) yes
C6 . C7 . C90 . 109.09(5) yes
C101 . C7 . C90 . 109.81(5) yes
C6 . C7 . C81 . 109.15(5) yes
C101 . C7 . C81 . 109.83(5) yes
C90 . C7 . C81 . 109.82(5) yes
C12 . C11 . C13 . 112.4(4) yes
C12 . C11 . O32 . 109.8(4) yes
C13 . C11 . O32 . 110.3(4) yes
C12 . C11 . H111 . 107.3 no
C13 . C11 . H111 . 108.4 no
O32 . C11 . H111 . 108.5 no
C11 . C12 . H121 . 110.3 no
C11 . C12 . H123 . 107.0 no
H121 . C12 . H123 . 109.7 no
C11 . C12 . H122 . 110.6 no
H121 . C12 . H122 . 110.3 no
H123 . C12 . H122 . 108.9 no
C11 . C13 . H131 . 110.2 no
C11 . C13 . H132 . 108.7 no
H131 . C13 . H132 . 109.9 no
C11 . C13 . H133 . 109.4 no
H131 . C13 . H133 . 108.7 no
H132 . C13 . H133 . 109.9 no
C15 . C14 . C16 . 112.0(4) yes
C15 . C14 . O35 . 110.7(4) yes
C16 . C14 . O35 . 110.0(4) yes
C15 . C14 . H141 . 107.7 no
C16 . C14 . H141 . 108.5 no
O35 . C14 . H141 . 107.7 no
C14 . C15 . H151 . 110.9 no
C14 . C15 . H153 . 109.9 no
H151 . C15 . H153 . 108.8 no
C14 . C15 . H152 . 107.3 no
H151 . C15 . H152 . 110.5 no
H153 . C15 . H152 . 109.4 no
C14 . C16 . H161 . 109.6 no
C14 . C16 . H163 . 109.7 no
H161 . C16 . H163 . 109.8 no
C14 . C16 . H162 . 107.8 no
H161 . C16 . H162 . 111.0 no
H163 . C16 . H162 . 108.9 no
C18 . C17 . O14 . 118.8(3) yes
C18 . C17 . O15 . 114.6(3) yes
O14 . C17 . O15 . 126.6(3) yes
C17 . C18 . C210 . 108.96(5) yes
C17 . C18 . C190 . 108.92(5) yes
C210 . C18 . C190 . 110.00(5) yes
C17 . C18 . C200 . 108.93(5) yes
C210 . C18 . C200 . 110.01(5) yes
C190 . C18 . C200 . 110.00(5) yes
C17 . C18 . C211 . 108.93(5) yes
C17 . C18 . C191 . 108.94(5) yes
C211 . C18 . C191 . 110.00(5) yes
C17 . C18 . C201 . 108.94(5) yes
C211 . C18 . C201 . 110.00(5) yes
C191 . C18 . C201 . 110.00(5) yes
C23 . C22 . O30 . 119.2(4) yes
C23 . C22 . O31 . 119.7(4) yes
O30 . C22 . O31 . 121.1(3) yes
C23 . C22 . Cu4 . 166.1(3) yes
O30 . C22 . Cu4 . 46.96(17) yes
O31 . C22 . Cu4 . 74.2(2) yes
C22 . C23 . C24 . 109.7(4) yes
C22 . C23 . C25 . 110.8(4) yes
C24 . C23 . C25 . 110.1(4) yes
C22 . C23 . C26 . 106.3(4) yes
C24 . C23 . C26 . 109.7(5) yes
C25 . C23 . C26 . 110.1(5) yes
C23 . C24 . H241 . 109.8 no
C23 . C24 . H243 . 110.1 no
H241 . C24 . H243 . 109.5 no
C23 . C24 . H242 . 108.1 no
H241 . C24 . H242 . 109.2 no
H243 . C24 . H242 . 110.0 no
C23 . C25 . H251 . 109.6 no
C23 . C25 . H252 . 110.7 no
H251 . C25 . H252 . 110.3 no
C23 . C25 . H253 . 108.4 no
H251 . C25 . H253 . 108.7 no
H252 . C25 . H253 . 109.2 no
C23 . C26 . H262 . 108.3 no
C23 . C26 . H261 . 108.7 no
H262 . C26 . H261 . 110.4 no
C23 . C26 . H263 . 110.0 no
H262 . C26 . H263 . 109.5 no
H261 . C26 . H263 . 110.0 no
C28 . C27 . O10 . 117.6(4) yes
C28 . C27 . O11 . 115.0(4) yes
O10 . C27 . O11 . 127.3(3) yes
C27 . C28 . C29 . 110.1(5) yes
C27 . C28 . C30 . 105.7(4) yes
C29 . C28 . C30 . 109.2(6) yes
C27 . C28 . C31 . 110.2(4) yes
C29 . C28 . C31 . 112.2(5) yes
C30 . C28 . C31 . 109.2(6) yes
C28 . C29 . H292 . 111.3 no
C28 . C29 . H291 . 109.6 no
H292 . C29 . H291 . 109.0 no
C28 . C29 . H293 . 108.8 no
H292 . C29 . H293 . 109.1 no
H291 . C29 . H293 . 109.1 no
C28 . C30 . H302 . 110.2 no
C28 . C30 . H301 . 109.5 no
H302 . C30 . H301 . 108.9 no
C28 . C30 . H303 . 110.3 no
H302 . C30 . H303 . 108.5 no
H301 . C30 . H303 . 109.4 no
C28 . C31 . H312 . 110.4 no
C28 . C31 . H311 . 109.6 no
H312 . C31 . H311 . 108.9 no
C28 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 108.9 no
H311 . C31 . H313 . 109.5 no
C33 . C32 . O33 . 119.6(3) yes
C33 . C32 . O34 . 120.3(3) yes
O33 . C32 . O34 . 120.1(3) yes
C33 . C32 . Cu11 . 167.9(3) yes
O33 . C32 . Cu11 . 72.5(2) yes
O34 . C32 . Cu11 . 47.62(17) yes
C32 . C33 . C34 . 109.2(3) yes
C32 . C33 . C35 . 105.8(3) yes
C34 . C33 . C35 . 110.0(3) yes
C32 . C33 . C36 . 111.5(3) yes
C34 . C33 . C36 . 110.5(4) yes
C35 . C33 . C36 . 109.8(4) yes
C33 . C34 . H341 . 108.8 no
C33 . C34 . H343 . 111.1 no
H341 . C34 . H343 . 109.2 no
C33 . C34 . H342 . 109.2 no
H341 . C34 . H342 . 108.4 no
H343 . C34 . H342 . 110.1 no
C33 . C35 . H351 . 108.8 no
C33 . C35 . H353 . 109.7 no
H351 . C35 . H353 . 109.6 no
C33 . C35 . H352 . 109.1 no
H351 . C35 . H352 . 109.0 no
H353 . C35 . H352 . 110.5 no
C33 . C36 . H361 . 109.9 no
C33 . C36 . H363 . 108.6 no
H361 . C36 . H363 . 108.1 no
C33 . C36 . H362 . 109.9 no
H361 . C36 . H362 . 110.0 no
H363 . C36 . H362 . 110.3 no
C38 . C37 . C39 . 115.3(6) yes
C38 . C37 . O36 . 111.7(5) yes
C39 . C37 . O36 . 110.1(5) yes
C38 . C37 . H371 . 103.6 no
C39 . C37 . H371 . 107.2 no
O36 . C37 . H371 . 108.4 no
C37 . C38 . H382 . 109.0 no
C37 . C38 . H381 . 108.2 no
H382 . C38 . H381 . 108.8 no
C37 . C38 . H383 . 109.4 no
H382 . C38 . H383 . 110.7 no
H381 . C38 . H383 . 110.8 no
C37 . C39 . H391 . 109.9 no
C37 . C39 . H392 . 110.2 no
H391 . C39 . H392 . 108.5 no
C37 . C39 . H393 . 109.9 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 108.9 no
C41 . C40 . C42 . 120.5(5) yes
C41 . C40 . O37 . 110.7(4) yes
C42 . C40 . O37 . 111.7(4) yes
C41 . C40 . H401 . 107.2 no
C42 . C40 . H401 . 98.1 no
O37 . C40 . H401 . 106.9 no
C40 . C41 . H411 . 108.2 no
C40 . C41 . H413 . 109.4 no
H411 . C41 . H413 . 109.1 no
C40 . C41 . H412 . 109.7 no
H411 . C41 . H412 . 110.9 no
H413 . C41 . H412 . 109.6 no
C40 . C42 . H421 . 107.7 no
C40 . C42 . H423 . 109.9 no
H421 . C42 . H423 . 109.2 no
C40 . C42 . H422 . 109.6 no
H421 . C42 . H422 . 110.2 no
H423 . C42 . H422 . 110.2 no
C44 . C43 . O22 . 117.0(5) yes
C44 . C43 . O23 . 116.1(5) yes
O22 . C43 . O23 . 126.8(5) yes
C43 . C44 . C45 . 105.7(6) yes
C43 . C44 . C46 . 112.5(5) yes
C45 . C44 . C46 . 106.5(8) yes
C43 . C44 . C47 . 110.1(6) yes
C45 . C44 . C47 . 108.8(8) yes
C46 . C44 . C47 . 112.8(7) yes
C44 . C45 . H451 . 108.9 no
C44 . C45 . H453 . 109.1 no
H451 . C45 . H453 . 110.1 no
C44 . C45 . H452 . 109.3 no
H451 . C45 . H452 . 110.0 no
H453 . C45 . H452 . 109.5 no
C44 . C46 . H461 . 108.7 no
C44 . C46 . H462 . 110.1 no
H461 . C46 . H462 . 109.1 no
C44 . C46 . H463 . 109.3 no
H461 . C46 . H463 . 110.0 no
H462 . C46 . H463 . 109.7 no
C44 . C47 . H471 . 108.9 no
C44 . C47 . H472 . 108.7 no
H471 . C47 . H472 . 109.9 no
C44 . C47 . H473 . 110.4 no
H471 . C47 . H473 . 109.6 no
H472 . C47 . H473 . 109.2 no
C55 . C54 . O24 . 115.9(5) yes
C55 . C54 . O25 . 116.6(5) yes
O24 . C54 . O25 . 127.5(4) yes
C55 . C54 . Cu9 . 149.3(4) yes
O24 . C54 . Cu9 . 94.7(3) yes
O25 . C54 . Cu9 . 32.91(19) yes
C54 . C55 . C56 . 105.9(5) yes
C54 . C55 . C57 . 111.5(5) yes
C56 . C55 . C57 . 109.2(7) yes
C54 . C55 . C58 . 108.8(5) yes
C56 . C55 . C58 . 107.8(7) yes
C57 . C55 . C58 . 113.4(7) yes
C55 . C56 . H561 . 108.2 no
C55 . C56 . H562 . 109.6 no
H561 . C56 . H562 . 109.4 no
C55 . C56 . H563 . 110.2 no
H561 . C56 . H563 . 109.5 no
H562 . C56 . H563 . 109.9 no
C55 . C57 . H571 . 109.4 no
C55 . C57 . H572 . 108.7 no
H571 . C57 . H572 . 110.0 no
C55 . C57 . H573 . 109.5 no
H571 . C57 . H573 . 110.0 no
H572 . C57 . H573 . 109.3 no
C55 . C58 . H581 . 109.4 no
C55 . C58 . H582 . 109.1 no
H581 . C58 . H582 . 108.4 no
C55 . C58 . H583 . 111.1 no
H581 . C58 . H583 . 109.2 no
H582 . C58 . H583 . 109.5 no
C66 . C65 . O26 . 119.0(3) yes
C66 . C65 . O27 . 114.6(3) yes
O26 . C65 . O27 . 126.4(3) yes
C65 . C66 . C671 . 109.09(5) yes
C65 . C66 . C691 . 109.04(5) yes
C671 . C66 . C691 . 109.92(5) yes
C65 . C66 . C681 . 109.04(5) yes
C671 . C66 . C681 . 109.88(5) yes
C691 . C66 . C681 . 109.85(5) yes
C65 . C66 . C670 . 109.05(5) yes
C65 . C66 . C690 . 109.06(5) yes
C670 . C66 . C690 . 109.88(5) yes
C65 . C66 . C680 . 109.05(5) yes
C670 . C66 . C680 . 109.89(5) yes
C690 . C66 . C680 . 109.89(5) yes
C71 . C70 . O28 . 116.7(4) yes
C71 . C70 . O29 . 116.9(4) yes
O28 . C70 . O29 . 126.3(4) yes
C70 . C71 . C72 . 109.6(4) yes
C70 . C71 . C73 . 111.3(4) yes
C72 . C71 . C73 . 109.9(4) yes
C70 . C71 . C74 . 105.8(4) yes
C72 . C71 . C74 . 109.9(5) yes
C73 . C71 . C74 . 110.3(5) yes
C71 . C72 . H721 . 109.2 no
C71 . C72 . H723 . 110.2 no
H721 . C72 . H723 . 108.2 no
C71 . C72 . H722 . 110.2 no
H721 . C72 . H722 . 108.8 no
H723 . C72 . H722 . 110.3 no
C71 . C73 . H731 . 109.5 no
C71 . C73 . H733 . 109.7 no
H731 . C73 . H733 . 109.2 no
C71 . C73 . H732 . 109.7 no
H731 . C73 . H732 . 109.7 no
H733 . C73 . H732 . 109.0 no
C71 . C74 . H741 . 108.9 no
C71 . C74 . H743 . 109.0 no
H741 . C74 . H743 . 109.8 no
C71 . C74 . H742 . 109.3 no
H741 . C74 . H742 . 109.5 no
H743 . C74 . H742 . 110.4 no
Cu1 . O1 . Cu2 . 96.83(10) yes
Cu1 . O1 . Cu3 . 164.72(14) yes
Cu2 . O1 . Cu3 . 98.45(10) yes
Cu1 . O1 . Cu4 . 89.19(9) yes
Cu2 . O1 . Cu4 . 97.30(10) yes
Cu3 . O1 . Cu4 . 89.19(10) yes
Cu1 . O1 . Cu11 . 88.69(10) yes
Cu2 . O1 . Cu11 . 98.38(10) yes
Cu3 . O1 . Cu11 . 88.77(9) yes
Cu4 . O1 . Cu11 . 164.32(14) yes
Cu3 . O2 . Cu11 . 96.28(11) yes
Cu3 . O2 . Cu12 . 112.91(13) yes
Cu11 . O2 . Cu12 . 109.01(13) yes
Cu3 . O2 . Cu15 . 133.35(14) yes
Cu11 . O2 . Cu15 . 106.48(12) yes
Cu12 . O2 . Cu15 . 97.55(10) yes
Cu3 . O3 . Cu4 . 96.21(12) yes
Cu3 . O3 . Cu7 . 114.00(13) yes
Cu4 . O3 . Cu7 . 108.13(13) yes
Cu3 . O3 . Cu8 . 133.48(15) yes
Cu4 . O3 . Cu8 . 105.41(12) yes
Cu7 . O3 . Cu8 . 97.81(12) yes
Cu1 . O4 . Cu4 . 96.14(11) yes
Cu1 . O4 . Cu5 . 115.65(13) yes
Cu4 . O4 . Cu5 . 108.40(13) yes
Cu1 . O4 . Cu9 . 130.83(14) yes
Cu4 . O4 . Cu9 . 105.36(13) yes
Cu5 . O4 . Cu9 . 98.81(11) yes
Cu1 . O5 . Cu11 . 95.91(11) yes
Cu1 . O5 . Cu13 . 114.04(13) yes
Cu11 . O5 . Cu13 . 109.58(12) yes
Cu1 . O5 . Cu14 . 133.32(13) yes
Cu11 . O5 . Cu14 . 103.80(12) yes
Cu13 . O5 . Cu14 . 98.59(11) yes
Cu2 . O6 . Cu5 . 135.39(15) yes
Cu2 . O6 . Cu6 . 94.26(11) yes
Cu5 . O6 . Cu6 . 104.79(12) yes
Cu2 . O6 . H61 . 108.3 no
Cu5 . O6 . H61 . 105.8 no
Cu6 . O6 . H61 . 103.5 no
Cu2 . O7 . Cu6 . 93.99(12) yes
Cu2 . O7 . Cu7 . 136.98(14) yes
Cu6 . O7 . Cu7 . 105.36(12) yes
Cu2 . O7 . H71 . 99.3 no
Cu6 . O7 . H71 . 105.7 no
Cu7 . O7 . H71 . 111.3 no
Cu2 . O8 . Cu10 . 94.82(11) yes
Cu2 . O8 . Cu12 . 135.83(13) yes
Cu10 . O8 . Cu12 . 105.39(12) yes
Cu2 . O8 . H81 . 100.7 no
Cu10 . O8 . H81 . 116.1 no
Cu12 . O8 . H81 . 104.7 no
Cu2 . O9 . Cu10 . 94.53(11) yes
Cu2 . O9 . Cu13 . 135.42(14) yes
Cu10 . O9 . Cu13 . 104.01(11) yes
Cu2 . O9 . H91 . 107.9 no
Cu10 . O9 . H91 . 107.8 no
Cu13 . O9 . H91 . 104.4 no
C27 . O10 . Cu12 . 131.2(3) yes
C27 . O11 . Cu10 . 128.5(3) yes
C6 . O12 . Cu10 . 129.9(2) yes
C6 . O13 . Cu13 . 130.2(3) yes
C17 . O14 . Cu7 . 131.7(3) yes
C17 . O15 . Cu6 . 129.2(3) yes
C1 . O16 . Cu6 . 128.7(3) yes
C1 . O17 . Cu5 . 131.7(3) yes
Cu9 . O18 . Cu17 . 106.98(14) yes
Cu9 . O18 . C480 . 121.2(4) yes
Cu17 . O18 . C480 . 125.7(4) yes
Cu9 . O18 . Cu17 . 106.98(14) yes
Cu9 . O18 . H181 . 126.5 no
Cu17 . O18 . H181 . 126.5 no
Cu8 . O19 . Cu17 . 109.87(15) yes
Cu8 . O19 . C511 . 116.7(4) yes
Cu17 . O19 . C511 . 113.4(4) yes
Cu8 . O19 . Cu17 . 109.87(15) yes
Cu8 . O19 . H191 . 125.1 no
Cu17 . O19 . H191 . 125.1 no
Cu14 . O20 . Cu16 . 107.50(12) yes
Cu14 . O20 . C590 . 123.2(3) yes
Cu16 . O20 . C590 . 121.1(3) yes
Cu14 . O20 . Cu16 . 107.50(12) yes
Cu14 . O20 . C591 . 132.9(6) yes
Cu16 . O20 . C591 . 114.3(5) yes
Cu14 . O20 . Cu16 . 107.50(12) yes
Cu14 . O20 . H201 . 126.2 no
Cu16 . O20 . H201 . 126.3 no
Cu15 . O21 . Cu16 . 107.49(13) yes
Cu15 . O21 . C621 . 123.1(4) yes
Cu16 . O21 . C621 . 125.3(4) yes
Cu15 . O21 . Cu16 . 107.49(13) yes
Cu15 . O21 . C620 . 106.5(3) yes
Cu16 . O21 . C620 . 110.6(3) yes
Cu15 . O21 . Cu16 . 107.49(13) yes
Cu15 . O21 . H211 . 126.3 no
Cu16 . O21 . H211 . 126.3 no
C43 . O22 . Cu8 . 127.2(4) yes
C43 . O23 . Cu17 . 133.0(3) yes
C54 . O24 . Cu17 . 131.2(3) yes
C54 . O25 . Cu9 . 126.6(3) yes
C65 . O26 . Cu15 . 127.3(2) yes
C65 . O27 . Cu16 . 132.0(2) yes
C70 . O28 . Cu16 . 132.5(3) yes
C70 . O29 . Cu14 . 127.1(3) yes
C22 . O30 . Cu4 . 106.4(2) yes
C22 . O30 . Cu8 . 111.9(2) yes
Cu4 . O30 . Cu8 . 76.70(9) yes
C22 . O30 . Cu9 . 111.9(3) yes
Cu4 . O30 . Cu9 . 77.07(9) yes
Cu8 . O30 . Cu9 . 133.62(11) yes
C22 . O30 . Cu17 . 155.7(2) yes
Cu4 . O30 . Cu17 . 97.98(11) yes
Cu8 . O30 . Cu17 . 73.90(8) yes
Cu9 . O30 . Cu17 . 72.71(8) yes
C22 . O31 . Cu4 . 79.1(2) yes
C22 . O31 . Cu5 . 100.3(3) yes
Cu4 . O31 . Cu5 . 69.59(8) yes
C22 . O31 . Cu6 . 177.3(3) yes
Cu4 . O31 . Cu6 . 101.03(11) yes
Cu5 . O31 . Cu6 . 77.29(11) yes
C22 . O31 . Cu7 . 104.7(3) yes
Cu4 . O31 . Cu7 . 69.43(8) yes
Cu5 . O31 . Cu7 . 126.09(11) yes
Cu6 . O31 . Cu7 . 77.79(9) yes
C11 . O32 . Cu5 . 126.4(3) yes
C11 . O32 . Cu9 . 130.6(3) yes
Cu5 . O32 . Cu9 . 99.69(13) yes
C32 . O33 . Cu10 . 174.2(3) yes
C32 . O33 . Cu11 . 80.5(2) yes
Cu10 . O33 . Cu11 . 103.56(10) yes
C32 . O33 . Cu12 . 106.6(3) yes
Cu10 . O33 . Cu12 . 78.69(9) yes
Cu11 . O33 . Cu12 . 71.11(8) yes
C32 . O33 . Cu13 . 100.9(2) yes
Cu10 . O33 . Cu13 . 76.98(9) yes
Cu11 . O33 . Cu13 . 70.67(7) yes
Cu12 . O33 . Cu13 . 127.64(10) yes
C32 . O34 . Cu11 . 105.5(2) yes
C32 . O34 . Cu14 . 111.6(2) yes
Cu11 . O34 . Cu14 . 77.42(8) yes
C32 . O34 . Cu15 . 110.2(2) yes
Cu11 . O34 . Cu15 . 76.56(8) yes
Cu14 . O34 . Cu15 . 135.16(10) yes
C32 . O34 . Cu16 . 155.0(2) yes
Cu11 . O34 . Cu16 . 99.43(10) yes
Cu14 . O34 . Cu16 . 75.58(7) yes
Cu15 . O34 . Cu16 . 73.47(8) yes
C14 . O35 . Cu13 . 124.3(3) yes
C14 . O35 . Cu14 . 128.9(3) yes
Cu13 . O35 . Cu14 . 99.59(13) yes
C37 . O36 . Cu7 . 125.3(3) yes
C37 . O36 . Cu8 . 129.0(4) yes
Cu7 . O36 . Cu8 . 99.09(14) yes
C40 . O37 . Cu12 . 126.6(3) yes
C40 . O37 . Cu15 . 129.6(3) yes
Cu12 . O37 . Cu15 . 99.82(12) yes
N1 . O38 . Cu3 . 79.9(3) yes
N1 . O39 . Cu3 . 109.3(3) yes
N2 . O41 . Cu1 . 80.8(3) yes
N2 . O42 . Cu1 . 107.2(2) yes
O39 . N1 . O40 . 118.3(5) yes
O39 . N1 . O38 . 118.2(4) yes
O40 . N1 . O38 . 123.5(5) yes
O39 . N1 . Cu3 . 44.6(2) yes
O40 . N1 . Cu3 . 162.9(5) yes
O38 . N1 . Cu3 . 73.6(3) yes
O42 . N2 . O41 . 117.5(4) yes
O42 . N2 . O43 . 120.0(4) yes
O41 . N2 . O43 . 122.5(5) yes
O42 . N2 . Cu1 . 45.90(18) yes
O41 . N2 . Cu1 . 71.6(2) yes
O43 . N2 . Cu1 . 165.9(4) yes
O44 . N3 . O45 . 119.98(5) yes
O44 . N3 . O46 . 119.98(5) yes
O45 . N3 . O46 . 119.98(5) yes
O41 . Cu1 . N2 . 27.60(12) yes
O41 . Cu1 . O42 . 54.54(12) yes
N2 . Cu1 . O42 . 26.94(12) yes
O41 . Cu1 . O1 . 133.81(11) yes
N2 . Cu1 . O1 . 161.41(12) yes
O42 . Cu1 . O1 . 171.62(12) yes
O41 . Cu1 . O4 . 89.82(14) yes
N2 . Cu1 . O4 . 91.90(12) yes
O42 . Cu1 . O4 . 93.58(11) yes
O1 . Cu1 . O4 . 86.25(10) yes
O41 . Cu1 . O5 . 91.57(14) yes
N2 . Cu1 . O5 . 93.30(12) yes
O42 . Cu1 . O5 . 94.21(11) yes
O1 . Cu1 . O5 . 86.60(10) yes
O4 . Cu1 . O5 . 171.31(11) yes
O41 . Cu1 . Cu2 . 89.13(8) yes
N2 . Cu1 . Cu2 . 116.74(9) yes
O42 . Cu1 . Cu2 . 143.67(9) yes
O1 . Cu1 . Cu2 . 44.68(7) yes
O4 . Cu1 . Cu2 . 85.33(8) yes
O41 . Cu1 . Cu4 . 122.83(11) yes
N2 . Cu1 . Cu4 . 133.25(9) yes
O42 . Cu1 . Cu4 . 132.47(8) yes
O1 . Cu1 . Cu4 . 45.37(7) yes
O4 . Cu1 . Cu4 . 41.83(8) yes
O41 . Cu1 . Cu5 . 62.40(11) yes
N2 . Cu1 . Cu5 . 75.36(9) yes
O42 . Cu1 . Cu5 . 90.54(9) yes
O1 . Cu1 . Cu5 . 93.75(7) yes
O4 . Cu1 . Cu5 . 32.47(8) yes
O41 . Cu1 . Cu9 . 93.54(10) yes
N2 . Cu1 . Cu9 . 83.99(9) yes
O42 . Cu1 . Cu9 . 75.91(8) yes
O1 . Cu1 . Cu9 . 101.22(7) yes
O4 . Cu1 . Cu9 . 24.89(8) yes
O41 . Cu1 . Cu11 . 124.53(10) yes
N2 . Cu1 . Cu11 . 134.75(9) yes
O42 . Cu1 . Cu11 . 133.05(8) yes
O1 . Cu1 . Cu11 . 45.71(7) yes
O4 . Cu1 . Cu11 . 131.71(8) yes
O41 . Cu1 . Cu13 . 63.15(10) yes
N2 . Cu1 . Cu13 . 75.93(9) yes
O42 . Cu1 . Cu13 . 90.75(9) yes
O1 . Cu1 . Cu13 . 94.46(7) yes
O4 . Cu1 . Cu13 . 142.66(8) yes
O5 . Cu1 . Cu2 . 86.12(8) yes
O5 . Cu1 . Cu4 . 131.76(8) yes
Cu2 . Cu1 . Cu4 . 64.135(17) yes
O5 . Cu1 . Cu5 . 143.51(8) yes
Cu2 . Cu1 . Cu5 . 69.477(16) yes
Cu4 . Cu1 . Cu5 . 61.048(18) yes
O5 . Cu1 . Cu9 . 163.17(8) yes
Cu2 . Cu1 . Cu9 . 109.969(19) yes
Cu4 . Cu1 . Cu9 . 56.562(16) yes
Cu5 . Cu1 . Cu9 . 51.628(15) yes
O5 . Cu1 . Cu11 . 41.90(8) yes
Cu2 . Cu1 . Cu11 . 64.918(17) yes
Cu4 . Cu1 . Cu11 . 90.02(2) yes
Cu5 . Cu1 . Cu11 . 133.37(2) yes
Cu9 . Cu1 . Cu11 . 140.37(2) yes
O5 . Cu1 . Cu13 . 33.39(8) yes
Cu2 . Cu1 . Cu13 . 69.966(16) yes
Cu4 . Cu1 . Cu13 . 133.24(2) yes
Cu5 . Cu1 . Cu13 . 110.53(2) yes
Cu9 . Cu1 . Cu13 . 156.60(2) yes
Cu11 . Cu1 . Cu13 . 62.040(17) yes
Cu1 . Cu2 . O1 . 38.49(6) yes
Cu1 . Cu2 . O7 . 123.01(8) yes
O1 . Cu2 . O7 . 99.09(10) yes
Cu1 . Cu2 . O9 . 74.53(7) yes
O1 . Cu2 . O9 . 100.93(10) yes
O7 . Cu2 . O9 . 159.98(11) yes
Cu1 . Cu2 . O6 . 75.10(8) yes
O1 . Cu2 . O6 . 101.07(10) yes
O7 . Cu2 . O6 . 83.52(11) yes
O9 . Cu2 . O6 . 93.09(11) yes
Cu1 . Cu2 . O8 . 123.23(8) yes
O1 . Cu2 . O8 . 99.98(10) yes
O7 . Cu2 . O8 . 92.75(11) yes
O9 . Cu2 . O8 . 83.33(11) yes
O6 . Cu2 . O8 . 158.94(11) yes
Cu1 . Cu2 . Cu3 . 76.243(18) yes
O1 . Cu2 . Cu3 . 37.76(6) yes
O7 . Cu2 . Cu3 . 73.32(8) yes
O9 . Cu2 . Cu3 . 123.76(8) yes
O6 . Cu2 . Cu3 . 123.72(8) yes
Cu1 . Cu2 . Cu4 . 52.102(15) yes
O1 . Cu2 . Cu4 . 38.25(6) yes
O7 . Cu2 . Cu4 . 71.24(8) yes
O9 . Cu2 . Cu4 . 126.55(7) yes
O6 . Cu2 . Cu4 . 72.45(8) yes
Cu1 . Cu2 . Cu6 . 110.07(2) yes
O1 . Cu2 . Cu6 . 115.05(6) yes
O7 . Cu2 . Cu6 . 43.04(8) yes
O9 . Cu2 . Cu6 . 125.81(8) yes
O6 . Cu2 . Cu6 . 43.01(8) yes
Cu1 . Cu2 . Cu10 . 109.20(2) yes
O1 . Cu2 . Cu10 . 114.79(6) yes
O7 . Cu2 . Cu10 . 125.86(8) yes
O9 . Cu2 . Cu10 . 42.86(7) yes
O6 . Cu2 . Cu10 . 125.73(9) yes
Cu1 . Cu2 . Cu12 . 104.527(18) yes
O1 . Cu2 . Cu12 . 77.86(6) yes
O7 . Cu2 . Cu12 . 95.44(8) yes
O9 . Cu2 . Cu12 . 88.30(7) yes
O6 . Cu2 . Cu12 . 178.39(9) yes
Cu1 . Cu2 . Cu13 . 55.205(14) yes
O1 . Cu2 . Cu13 . 78.57(6) yes
O7 . Cu2 . Cu13 . 177.64(8) yes
O9 . Cu2 . Cu13 . 22.35(8) yes
O6 . Cu2 . Cu13 . 97.21(8) yes
Cu1 . Cu2 . H71 . 143.2 no
O1 . Cu2 . H71 . 113.6 no
O7 . Cu2 . H71 . 20.7 no
O9 . Cu2 . H71 . 142.1 no
O6 . Cu2 . H71 . 95.1 no
Cu1 . Cu2 . H81 . 142.3 no
O1 . Cu2 . H81 . 111.7 no
O7 . Cu2 . H81 . 74.2 no
O9 . Cu2 . H81 . 97.8 no
O6 . Cu2 . H81 . 142.6 no
O8 . Cu2 . Cu3 . 74.27(8) yes
O8 . Cu2 . Cu4 . 125.93(8) yes
Cu3 . Cu2 . Cu4 . 51.751(15) yes
O8 . Cu2 . Cu6 . 125.04(8) yes
Cu3 . Cu2 . Cu6 . 109.05(2) yes
Cu4 . Cu2 . Cu6 . 76.799(19) yes
O8 . Cu2 . Cu10 . 42.70(8) yes
Cu3 . Cu2 . Cu10 . 109.13(2) yes
Cu4 . Cu2 . Cu10 . 153.05(2) yes
Cu6 . Cu2 . Cu10 . 130.15(2) yes
O8 . Cu2 . Cu12 . 22.14(8) yes
Cu3 . Cu2 . Cu12 . 54.722(15) yes
Cu4 . Cu2 . Cu12 . 106.058(19) yes
Cu6 . Cu2 . Cu12 . 136.33(2) yes
Cu10 . Cu2 . Cu12 . 55.886(16) yes
O8 . Cu2 . Cu13 . 87.36(8) yes
Cu3 . Cu2 . Cu13 . 104.459(19) yes
Cu4 . Cu2 . Cu13 . 106.806(18) yes
Cu6 . Cu2 . Cu13 . 138.28(2) yes
Cu10 . Cu2 . Cu13 . 55.413(16) yes
O8 . Cu2 . H71 . 76.0 no
Cu3 . Cu2 . H71 . 80.7 no
Cu4 . Cu2 . H71 . 91.1 no
Cu6 . Cu2 . H71 . 52.1 no
Cu10 . Cu2 . H71 . 105.2 no
O8 . Cu2 . H81 . 20.8 no
Cu3 . Cu2 . H81 . 78.3 no
Cu4 . Cu2 . H81 . 125.1 no
Cu6 . Cu2 . H81 . 104.2 no
Cu10 . Cu2 . H81 . 54.9 no
Cu12 . Cu2 . Cu13 . 83.779(16) yes
Cu12 . Cu2 . H71 . 84.3 no
Cu13 . Cu2 . H71 . 160.6 no
Cu12 . Cu2 . H81 . 37.8 no
Cu13 . Cu2 . H81 . 106.3 no
H71 . Cu2 . H81 . 55.9 no
Cu2 . Cu3 . O38 . 87.83(11) yes
Cu2 . Cu3 . N1 . 114.39(12) yes
O38 . Cu3 . N1 . 26.56(15) yes
Cu2 . Cu3 . O39 . 140.49(10) yes
O38 . Cu3 . O39 . 52.66(15) yes
N1 . Cu3 . O39 . 26.11(15) yes
Cu2 . Cu3 . O1 . 43.80(7) yes
O38 . Cu3 . O1 . 131.63(13) yes
N1 . Cu3 . O1 . 158.18(14) yes
O39 . Cu3 . O1 . 175.70(13) yes
Cu2 . Cu3 . O3 . 85.90(9) yes
O38 . Cu3 . O3 . 90.89(16) yes
N1 . Cu3 . O3 . 92.32(14) yes
O39 . Cu3 . O3 . 93.69(12) yes
O1 . Cu3 . O3 . 86.29(11) yes
Cu2 . Cu3 . O2 . 85.90(8) yes
O38 . Cu3 . O2 . 91.02(16) yes
N1 . Cu3 . O2 . 93.10(14) yes
O39 . Cu3 . O2 . 94.05(12) yes
O1 . Cu3 . O2 . 86.25(10) yes
Cu2 . Cu3 . Cu4 . 63.598(17) yes
O38 . Cu3 . Cu4 . 122.23(13) yes
N1 . Cu3 . Cu4 . 132.92(12) yes
O39 . Cu3 . Cu4 . 133.75(9) yes
O1 . Cu3 . Cu4 . 45.39(7) yes
Cu2 . Cu3 . Cu8 . 109.26(2) yes
O38 . Cu3 . Cu8 . 94.90(14) yes
N1 . Cu3 . Cu8 . 85.69(12) yes
O39 . Cu3 . Cu8 . 77.85(9) yes
O1 . Cu3 . Cu8 . 100.79(7) yes
Cu2 . Cu3 . Cu11 . 64.354(18) yes
O38 . Cu3 . Cu11 . 122.80(14) yes
N1 . Cu3 . Cu11 . 133.74(12) yes
O39 . Cu3 . Cu11 . 133.71(9) yes
O1 . Cu3 . Cu11 . 45.69(7) yes
Cu2 . Cu3 . Cu12 . 69.566(17) yes
O38 . Cu3 . Cu12 . 61.70(14) yes
N1 . Cu3 . Cu12 . 74.26(12) yes
O39 . Cu3 . Cu12 . 88.74(9) yes
O1 . Cu3 . Cu12 . 93.88(7) yes
Cu2 . Cu3 . Cu15 . 109.488(19) yes
O38 . Cu3 . Cu15 . 93.93(14) yes
N1 . Cu3 . Cu15 . 85.34(12) yes
O39 . Cu3 . Cu15 . 77.32(9) yes
O1 . Cu3 . Cu15 . 101.68(7) yes
O3 . Cu3 . O2 . 171.50(12) yes
O3 . Cu3 . Cu4 . 41.72(8) yes
O2 . Cu3 . Cu4 . 131.41(8) yes
O3 . Cu3 . Cu8 . 23.59(8) yes
O2 . Cu3 . Cu8 . 163.88(8) yes
Cu4 . Cu3 . Cu8 . 56.051(17) yes
O3 . Cu3 . Cu11 . 131.65(8) yes
O2 . Cu3 . Cu11 . 41.57(8) yes
Cu4 . Cu3 . Cu11 . 90.00(2) yes
Cu8 . Cu3 . Cu11 . 140.19(2) yes
O3 . Cu3 . Cu12 . 142.84(8) yes
O2 . Cu3 . Cu12 . 34.02(8) yes
Cu4 . Cu3 . Cu12 . 132.45(2) yes
Cu8 . Cu3 . Cu12 . 156.42(2) yes
Cu11 . Cu3 . Cu12 . 61.915(17) yes
O3 . Cu3 . Cu15 . 164.01(9) yes
O2 . Cu3 . Cu15 . 23.68(8) yes
Cu4 . Cu3 . Cu15 . 141.48(2) yes
Cu8 . Cu3 . Cu15 . 140.50(2) yes
Cu11 . Cu3 . Cu15 . 56.438(16) yes
Cu12 . Cu3 . Cu15 . 51.295(15) yes
Cu2 . Cu4 . O31 . 83.56(7) yes
Cu2 . Cu4 . O30 . 136.85(8) yes
O31 . Cu4 . O30 . 53.33(10) yes
Cu2 . Cu4 . C22 . 110.17(9) yes
O31 . Cu4 . C22 . 26.65(11) yes
O30 . Cu4 . C22 . 26.68(12) yes
Cu2 . Cu4 . O1 . 44.45(7) yes
O31 . Cu4 . O1 . 128.00(10) yes
O30 . Cu4 . O1 . 178.43(11) yes
C22 . Cu4 . O1 . 154.62(12) yes
Cu2 . Cu4 . Cu1 . 63.763(17) yes
O31 . Cu4 . Cu1 . 120.58(9) yes
O30 . Cu4 . Cu1 . 133.53(9) yes
C22 . Cu4 . Cu1 . 131.56(10) yes
O1 . Cu4 . Cu1 . 45.43(7) yes
Cu2 . Cu4 . Cu3 . 64.651(17) yes
O31 . Cu4 . Cu3 . 120.26(7) yes
O30 . Cu4 . Cu3 . 135.24(9) yes
C22 . Cu4 . Cu3 . 133.28(9) yes
O1 . Cu4 . Cu3 . 45.42(7) yes
Cu2 . Cu4 . O4 . 85.15(8) yes
O31 . Cu4 . O4 . 90.35(12) yes
O30 . Cu4 . O4 . 92.70(11) yes
C22 . Cu4 . O4 . 91.18(12) yes
O1 . Cu4 . O4 . 86.50(10) yes
Cu2 . Cu4 . O3 . 86.95(8) yes
O31 . Cu4 . O3 . 90.44(11) yes
O30 . Cu4 . O3 . 94.23(11) yes
C22 . Cu4 . O3 . 93.13(12) yes
O1 . Cu4 . O3 . 86.67(10) yes
Cu2 . Cu4 . Cu5 . 71.115(18) yes
O31 . Cu4 . Cu5 . 56.42(9) yes
O30 . Cu4 . Cu5 . 81.98(9) yes
C22 . Cu4 . Cu5 . 66.74(10) yes
O1 . Cu4 . Cu5 . 98.12(8) yes
Cu2 . Cu4 . Cu7 . 71.966(18) yes
O31 . Cu4 . Cu7 . 56.54(8) yes
O30 . Cu4 . Cu7 . 83.73(8) yes
C22 . Cu4 . Cu7 . 68.75(8) yes
O1 . Cu4 . Cu7 . 97.74(7) yes
Cu2 . Cu4 . Cu8 . 123.91(2) yes
O31 . Cu4 . Cu8 . 86.39(9) yes
O30 . Cu4 . Cu8 . 61.80(9) yes
C22 . Cu4 . Cu8 . 73.03(10) yes
O1 . Cu4 . Cu8 . 118.57(7) yes
Cu2 . Cu4 . Cu9 . 122.34(2) yes
O31 . Cu4 . Cu9 . 87.69(7) yes
O30 . Cu4 . Cu9 . 61.27(8) yes
C22 . Cu4 . Cu9 . 72.61(8) yes
O1 . Cu4 . Cu9 . 117.47(7) yes
Cu1 . Cu4 . Cu3 . 89.83(2) yes
Cu1 . Cu4 . O4 . 42.03(7) yes
Cu3 . Cu4 . O4 . 131.71(8) yes
Cu1 . Cu4 . O3 . 131.82(8) yes
Cu3 . Cu4 . O3 . 42.07(8) yes
O4 . Cu4 . O3 . 171.92(11) yes
Cu1 . Cu4 . Cu5 . 66.205(19) yes
Cu3 . Cu4 . Cu5 . 135.54(2) yes
O4 . Cu4 . Cu5 . 36.23(8) yes
O3 . Cu4 . Cu5 . 141.18(9) yes
Cu1 . Cu4 . Cu7 . 135.39(2) yes
Cu3 . Cu4 . Cu7 . 65.711(18) yes
O4 . Cu4 . Cu7 . 140.82(8) yes
O3 . Cu4 . Cu7 . 36.46(8) yes
Cu5 . Cu4 . Cu7 . 104.99(2) yes
Cu1 . Cu4 . Cu8 . 153.02(3) yes
Cu3 . Cu4 . Cu8 . 74.00(2) yes
O4 . Cu4 . Cu8 . 150.04(8) yes
O3 . Cu4 . Cu8 . 38.04(8) yes
Cu5 . Cu4 . Cu8 . 139.74(2) yes
Cu1 . Cu4 . Cu9 . 72.948(19) yes
Cu3 . Cu4 . Cu9 . 152.02(2) yes
O4 . Cu4 . Cu9 . 37.92(7) yes
O3 . Cu4 . Cu9 . 150.16(8) yes
Cu5 . Cu4 . Cu9 . 57.151(17) yes
Cu7 . Cu4 . Cu8 . 56.907(19) yes
Cu7 . Cu4 . Cu9 . 141.34(2) yes
Cu8 . Cu4 . Cu9 . 112.14(2) yes
Cu1 . Cu5 . Cu4 . 52.746(16) yes
Cu1 . Cu5 . O31 . 105.21(7) yes
Cu4 . Cu5 . O31 . 53.99(7) yes
Cu1 . Cu5 . O6 . 74.17(8) yes
Cu4 . Cu5 . O6 . 75.29(8) yes
O31 . Cu5 . O6 . 75.58(10) yes
Cu1 . Cu5 . O17 . 151.65(11) yes
Cu4 . Cu5 . O17 . 146.93(11) yes
O31 . Cu5 . O17 . 93.76(13) yes
O6 . Cu5 . O17 . 90.88(12) yes
Cu1 . Cu5 . O4 . 31.87(7) yes
Cu4 . Cu5 . O4 . 35.38(8) yes
O31 . Cu5 . O4 . 87.19(11) yes
O6 . Cu5 . O4 . 94.47(11) yes
O17 . Cu5 . O4 . 174.63(11) yes
Cu1 . Cu5 . O32 . 101.48(10) yes
Cu4 . Cu5 . O32 . 98.82(10) yes
O31 . Cu5 . O32 . 102.00(13) yes
O6 . Cu5 . O32 . 174.01(13) yes
O17 . Cu5 . O32 . 94.77(13) yes
Cu1 . Cu5 . Cu6 . 103.392(19) yes
Cu4 . Cu5 . Cu6 . 75.191(19) yes
O31 . Cu5 . Cu6 . 44.26(7) yes
O6 . Cu5 . Cu6 . 37.70(8) yes
O17 . Cu5 . Cu6 . 75.69(9) yes
Cu1 . Cu5 . Cu9 . 68.621(18) yes
Cu4 . Cu5 . Cu9 . 60.570(18) yes
O31 . Cu5 . Cu9 . 88.43(7) yes
O6 . Cu5 . Cu9 . 133.71(8) yes
O17 . Cu5 . Cu9 . 133.94(9) yes
Cu1 . Cu5 . H61 . 81.9 no
Cu4 . Cu5 . H61 . 94.2 no
O31 . Cu5 . H61 . 90.2 no
O6 . Cu5 . H61 . 19.4 no
O17 . Cu5 . H61 . 77.0 no
O4 . Cu5 . O32 . 79.87(12) yes
O4 . Cu5 . Cu6 . 108.44(8) yes
O32 . Cu5 . Cu6 . 142.48(12) yes
O4 . Cu5 . Cu9 . 40.76(7) yes
O32 . Cu5 . Cu9 . 40.34(9) yes
Cu6 . Cu5 . Cu9 . 129.80(3) yes
O4 . Cu5 . H61 . 108.2 no
O32 . Cu5 . H61 . 165.8 no
Cu6 . Cu5 . H61 . 47.2 no
Cu9 . Cu5 . H61 . 149.0 no
Cu5 . Cu6 . O31 . 58.45(10) yes
Cu5 . Cu6 . Cu2 . 74.368(19) yes
O31 . Cu6 . Cu2 . 98.62(8) yes
Cu5 . Cu6 . O7 . 103.24(8) yes
O31 . Cu6 . O7 . 87.45(12) yes
Cu2 . Cu6 . O7 . 42.97(8) yes
Cu5 . Cu6 . O6 . 37.52(7) yes
O31 . Cu6 . O6 . 88.36(12) yes
Cu2 . Cu6 . O6 . 42.73(7) yes
O7 . Cu6 . O6 . 83.17(11) yes
Cu5 . Cu6 . O16 . 77.42(9) yes
O31 . Cu6 . O16 . 100.33(14) yes
Cu2 . Cu6 . O16 . 130.26(11) yes
O7 . Cu6 . O16 . 170.98(14) yes
O6 . Cu6 . O16 . 92.44(13) yes
Cu5 . Cu6 . O15 . 152.36(10) yes
O31 . Cu6 . O15 . 100.36(15) yes
Cu2 . Cu6 . O15 . 130.04(9) yes
O7 . Cu6 . O15 . 92.37(12) yes
O6 . Cu6 . O15 . 170.05(13) yes
Cu5 . Cu6 . H61 . 47.7 no
O31 . Cu6 . H61 . 104.6 no
Cu2 . Cu6 . H61 . 52.2 no
O7 . Cu6 . H61 . 95.2 no
O6 . Cu6 . H61 . 19.8 no
O16 . Cu6 . O15 . 90.71(14) yes
O16 . Cu6 . H61 . 78.5 no
O15 . Cu6 . H61 . 154.2 no
Cu4 . Cu7 . O31 . 54.03(7) yes
Cu4 . Cu7 . O7 . 74.16(8) yes
O31 . Cu7 . O7 . 74.65(10) yes
Cu4 . Cu7 . O3 . 35.41(8) yes
O31 . Cu7 . O3 . 87.02(10) yes
O7 . Cu7 . O3 . 94.27(11) yes
Cu4 . Cu7 . O14 . 147.23(11) yes
O31 . Cu7 . O14 . 94.28(12) yes
O7 . Cu7 . O14 . 90.76(13) yes
O3 . Cu7 . O14 . 174.97(14) yes
Cu4 . Cu7 . O36 . 99.83(10) yes
O31 . Cu7 . O36 . 102.46(13) yes
O7 . Cu7 . O36 . 173.96(12) yes
O3 . Cu7 . O36 . 80.20(13) yes
O14 . Cu7 . O36 . 94.77(15) yes
Cu4 . Cu7 . Cu8 . 60.853(19) yes
O31 . Cu7 . Cu8 . 87.40(7) yes
O7 . Cu7 . Cu8 . 133.49(8) yes
O3 . Cu7 . Cu8 . 41.32(8) yes
O14 . Cu7 . Cu8 . 133.82(11) yes
O36 . Cu7 . Cu8 . 40.55(10) yes
Cu4 . Cu8 . Cu7 . 62.240(19) yes
Cu4 . Cu8 . Cu3 . 49.952(15) yes
Cu7 . Cu8 . Cu3 . 58.730(17) yes
Cu4 . Cu8 . O30 . 41.50(6) yes
Cu7 . Cu8 . O30 . 76.66(6) yes
Cu3 . Cu8 . O30 . 91.21(6) yes
Cu4 . Cu8 . O3 . 36.55(8) yes
Cu7 . Cu8 . O3 . 40.87(8) yes
Cu3 . Cu8 . O3 . 22.92(8) yes
O30 . Cu8 . O3 . 73.87(9) yes
Cu4 . Cu8 . O22 . 140.63(12) yes
Cu7 . Cu8 . O22 . 132.09(12) yes
Cu3 . Cu8 . O22 . 165.29(12) yes
O30 . Cu8 . O22 . 100.90(13) yes
O3 . Cu8 . O22 . 171.59(15) yes
Cu4 . Cu8 . O19 . 69.87(11) yes
Cu7 . Cu8 . O19 . 130.68(11) yes
Cu3 . Cu8 . O19 . 82.11(10) yes
O30 . Cu8 . O19 . 75.41(12) yes
O3 . Cu8 . O19 . 92.21(13) yes
Cu4 . Cu8 . O36 . 101.00(10) yes
Cu7 . Cu8 . O36 . 40.36(10) yes
Cu3 . Cu8 . O36 . 91.56(10) yes
O30 . Cu8 . O36 . 98.25(12) yes
O3 . Cu8 . O36 . 79.58(12) yes
Cu4 . Cu8 . Cu17 . 67.56(2) yes
Cu7 . Cu8 . Cu17 . 124.14(3) yes
Cu3 . Cu8 . Cu17 . 104.38(2) yes
O30 . Cu8 . Cu17 . 49.11(6) yes
O3 . Cu8 . Cu17 . 102.50(8) yes
Cu4 . Cu8 . C511 . 92.1(2) yes
Cu7 . Cu8 . C511 . 145.2(2) yes
Cu3 . Cu8 . C511 . 87.0(2) yes
O30 . Cu8 . C511 . 100.21(17) yes
O3 . Cu8 . C511 . 104.5(2) yes
O22 . Cu8 . O19 . 92.80(15) yes
O22 . Cu8 . O36 . 94.90(15) yes
O19 . Cu8 . O36 . 170.85(15) yes
O22 . Cu8 . Cu17 . 78.04(11) yes
O19 . Cu8 . Cu17 . 34.98(9) yes
O36 . Cu8 . Cu17 . 142.92(11) yes
O22 . Cu8 . C511 . 82.7(3) yes
O19 . Cu8 . C511 . 25.42(17) yes
O36 . Cu8 . C511 . 161.51(19) yes
Cu17 . Cu8 . C511 . 54.63(16) yes
Cu4 . Cu9 . Cu1 . 50.491(15) yes
Cu4 . Cu9 . Cu5 . 62.280(18) yes
Cu1 . Cu9 . Cu5 . 59.751(16) yes
Cu4 . Cu9 . O30 . 41.66(5) yes
Cu1 . Cu9 . O30 . 91.84(5) yes
Cu5 . Cu9 . O30 . 75.48(6) yes
Cu4 . Cu9 . O4 . 36.73(8) yes
Cu1 . Cu9 . O4 . 24.28(8) yes
Cu5 . Cu9 . O4 . 40.43(8) yes
O30 . Cu9 . O4 . 73.48(10) yes
Cu4 . Cu9 . O25 . 145.21(12) yes
Cu1 . Cu9 . O25 . 158.16(12) yes
Cu5 . Cu9 . O25 . 135.26(11) yes
O30 . Cu9 . O25 . 106.78(14) yes
O4 . Cu9 . O25 . 175.66(13) yes
Cu4 . Cu9 . O32 . 100.13(9) yes
Cu1 . Cu9 . O32 . 93.03(9) yes
Cu5 . Cu9 . O32 . 39.97(8) yes
O30 . Cu9 . O32 . 95.06(13) yes
O4 . Cu9 . O32 . 79.18(11) yes
Cu4 . Cu9 . O18 . 69.85(10) yes
Cu1 . Cu9 . O18 . 81.42(9) yes
Cu5 . Cu9 . O18 . 130.70(10) yes
O30 . Cu9 . O18 . 76.82(12) yes
O4 . Cu9 . O18 . 92.64(12) yes
Cu4 . Cu9 . C54 . 125.64(12) yes
Cu1 . Cu9 . C54 . 154.66(10) yes
Cu5 . Cu9 . C54 . 144.88(10) yes
O30 . Cu9 . C54 . 91.24(13) yes
O4 . Cu9 . C54 . 162.29(14) yes
Cu4 . Cu9 . C480 . 84.41(17) yes
Cu1 . Cu9 . C480 . 76.00(17) yes
Cu5 . Cu9 . C480 . 135.05(17) yes
O30 . Cu9 . C480 . 99.95(17) yes
O4 . Cu9 . C480 . 94.89(19) yes
O25 . Cu9 . O32 . 96.49(13) yes
O25 . Cu9 . O18 . 91.63(14) yes
O32 . Cu9 . O18 . 169.93(14) yes
O25 . Cu9 . C54 . 20.51(16) yes
O32 . Cu9 . C54 . 111.74(14) yes
O18 . Cu9 . C54 . 74.83(14) yes
O25 . Cu9 . C480 . 89.3(2) yes
O32 . Cu9 . C480 . 161.59(19) yes
O18 . Cu9 . C480 . 23.58(16) yes
C54 . Cu9 . C480 . 78.7(2) yes
O33 . Cu10 . Cu2 . 97.14(7) yes
O33 . Cu10 . O9 . 88.35(11) yes
Cu2 . Cu10 . O9 . 42.61(8) yes
O33 . Cu10 . O8 . 86.40(11) yes
Cu2 . Cu10 . O8 . 42.48(7) yes
O9 . Cu10 . O8 . 82.88(11) yes
O33 . Cu10 . O12 . 100.42(13) yes
Cu2 . Cu10 . O12 . 131.89(9) yes
O9 . Cu10 . O12 . 93.46(12) yes
O8 . Cu10 . O12 . 172.21(12) yes
O33 . Cu10 . O11 . 100.74(13) yes
Cu2 . Cu10 . O11 . 130.54(11) yes
O9 . Cu10 . O11 . 169.85(13) yes
O8 . Cu10 . O11 . 93.11(12) yes
O12 . Cu10 . O11 . 89.35(13) yes
O33 . Cu10 . Cu11 . 41.86(7) yes
Cu2 . Cu10 . Cu11 . 55.292(15) yes
O9 . Cu10 . Cu11 . 58.16(8) yes
O8 . Cu10 . Cu11 . 57.37(7) yes
O12 . Cu10 . Cu11 . 126.12(9) yes
O33 . Cu10 . Cu13 . 58.93(8) yes
Cu2 . Cu10 . Cu13 . 74.659(18) yes
O9 . Cu10 . Cu13 . 38.01(7) yes
O8 . Cu10 . Cu13 . 103.75(7) yes
O12 . Cu10 . Cu13 . 76.97(9) yes
O11 . Cu10 . Cu11 . 126.93(10) yes
O11 . Cu10 . Cu13 . 151.92(11) yes
Cu11 . Cu10 . Cu13 . 51.974(15) yes
O33 . Cu11 . O34 . 53.84(9) yes
O33 . Cu11 . C32 . 26.93(10) yes
O34 . Cu11 . C32 . 26.92(11) yes
O33 . Cu11 . O1 . 126.09(9) yes
O34 . Cu11 . O1 . 179.28(10) yes
C32 . Cu11 . O1 . 152.99(11) yes
O33 . Cu11 . Cu3 . 118.84(7) yes
O34 . Cu11 . Cu3 . 135.17(8) yes
C32 . Cu11 . Cu3 . 132.45(8) yes
O1 . Cu11 . Cu3 . 45.55(7) yes
O33 . Cu11 . Cu1 . 119.59(7) yes
O34 . Cu11 . Cu1 . 133.71(8) yes
C32 . Cu11 . Cu1 . 131.11(8) yes
O1 . Cu11 . Cu1 . 45.60(7) yes
Cu3 . Cu11 . Cu1 . 90.14(2) yes
O33 . Cu11 . O5 . 90.04(11) yes
O34 . Cu11 . O5 . 92.52(11) yes
C32 . Cu11 . O5 . 90.88(11) yes
O1 . Cu11 . O5 . 86.77(10) yes
Cu3 . Cu11 . O5 . 132.14(8) yes
O33 . Cu11 . O2 . 89.15(11) yes
O34 . Cu11 . O2 . 94.02(10) yes
C32 . Cu11 . O2 . 92.33(11) yes
O1 . Cu11 . O2 . 86.68(10) yes
Cu3 . Cu11 . O2 . 42.15(7) yes
O33 . Cu11 . Cu10 . 34.58(6) yes
O34 . Cu11 . Cu10 . 88.39(7) yes
C32 . Cu11 . Cu10 . 61.47(8) yes
O1 . Cu11 . Cu10 . 91.53(7) yes
Cu3 . Cu11 . Cu10 . 96.842(19) yes
O33 . Cu11 . Cu12 . 55.54(7) yes
O34 . Cu11 . Cu12 . 83.97(7) yes
C32 . Cu11 . Cu12 . 68.37(8) yes
O1 . Cu11 . Cu12 . 96.55(7) yes
Cu3 . Cu11 . Cu12 . 65.254(18) yes
O33 . Cu11 . Cu14 . 87.13(7) yes
O34 . Cu11 . Cu14 . 60.03(7) yes
C32 . Cu11 . Cu14 . 71.57(8) yes
O1 . Cu11 . Cu14 . 119.33(7) yes
Cu3 . Cu11 . Cu14 . 154.01(2) yes
O33 . Cu11 . Cu15 . 85.58(7) yes
O34 . Cu11 . Cu15 . 61.91(8) yes
C32 . Cu11 . Cu15 . 72.60(8) yes
O1 . Cu11 . Cu15 . 118.79(7) yes
Cu3 . Cu11 . Cu15 . 73.810(19) yes
Cu1 . Cu11 . O5 . 42.19(7) yes
Cu1 . Cu11 . O2 . 132.10(7) yes
O5 . Cu11 . O2 . 171.27(11) yes
Cu1 . Cu11 . Cu10 . 96.052(19) yes
O5 . Cu11 . Cu10 . 86.64(8) yes
O2 . Cu11 . Cu10 . 87.77(8) yes
Cu1 . Cu11 . Cu12 . 133.85(2) yes
O5 . Cu11 . Cu12 . 139.31(8) yes
O2 . Cu11 . Cu12 . 36.24(8) yes
Cu10 . Cu11 . Cu12 . 52.828(15) yes
Cu1 . Cu11 . Cu14 . 74.495(18) yes
O5 . Cu11 . Cu14 . 38.84(8) yes
O2 . Cu11 . Cu14 . 149.73(8) yes
Cu10 . Cu11 . Cu14 . 105.39(2) yes
Cu12 . Cu11 . Cu14 . 139.90(2) yes
Cu1 . Cu11 . Cu15 . 154.69(2) yes
O5 . Cu11 . Cu15 . 150.89(8) yes
O2 . Cu11 . Cu15 . 37.63(8) yes
Cu10 . Cu11 . Cu15 . 105.041(18) yes
Cu12 . Cu11 . Cu15 . 56.649(17) yes
Cu14 . Cu11 . Cu15 . 112.11(2) yes
Cu3 . Cu12 . Cu11 . 52.831(15) yes
Cu3 . Cu12 . O33 . 104.68(6) yes
Cu11 . Cu12 . O33 . 53.35(6) yes
Cu3 . Cu12 . O8 . 75.14(7) yes
Cu11 . Cu12 . O8 . 75.25(7) yes
O33 . Cu12 . O8 . 74.52(10) yes
Cu3 . Cu12 . O2 . 33.07(7) yes
Cu11 . Cu12 . O2 . 34.75(8) yes
O33 . Cu12 . O2 . 85.64(10) yes
O8 . Cu12 . O2 . 95.49(10) yes
Cu3 . Cu12 . O10 . 151.58(11) yes
Cu11 . Cu12 . O10 . 147.12(10) yes
O33 . Cu12 . O10 . 94.56(12) yes
O8 . Cu12 . O10 . 90.49(12) yes
O2 . Cu12 . O10 . 173.84(12) yes
Cu3 . Cu12 . Cu2 . 55.712(15) yes
Cu11 . Cu12 . Cu2 . 56.348(14) yes
O33 . Cu12 . Cu2 . 73.47(6) yes
O8 . Cu12 . Cu2 . 22.03(7) yes
O2 . Cu12 . Cu2 . 73.46(7) yes
Cu3 . Cu12 . O37 . 100.95(9) yes
Cu11 . Cu12 . O37 . 99.97(8) yes
O33 . Cu12 . O37 . 103.87(12) yes
O8 . Cu12 . O37 . 175.03(11) yes
O2 . Cu12 . O37 . 79.65(11) yes
Cu3 . Cu12 . Cu15 . 70.230(18) yes
Cu11 . Cu12 . Cu15 . 60.931(17) yes
O33 . Cu12 . Cu15 . 87.03(6) yes
O8 . Cu12 . Cu15 . 134.84(7) yes
O2 . Cu12 . Cu15 . 41.33(7) yes
Cu3 . Cu12 . H81 . 78.4 no
Cu11 . Cu12 . H81 . 93.0 no
O33 . Cu12 . H81 . 92.4 no
O8 . Cu12 . H81 . 20.0 no
O2 . Cu12 . H81 . 106.0 no
O10 . Cu12 . Cu2 . 112.51(10) yes
O10 . Cu12 . O37 . 94.34(13) yes
Cu2 . Cu12 . O37 . 153.09(9) yes
O10 . Cu12 . Cu15 . 132.51(10) yes
Cu2 . Cu12 . Cu15 . 113.345(19) yes
O37 . Cu12 . Cu15 . 40.20(8) yes
O10 . Cu12 . H81 . 80.1 no
Cu2 . Cu12 . H81 . 36.7 no
O37 . Cu12 . H81 . 163.2 no
Cu15 . Cu12 . H81 . 147.3 no
Cu1 . Cu13 . Cu10 . 103.48(2) yes
Cu1 . Cu13 . O33 . 103.63(6) yes
Cu10 . Cu13 . O33 . 44.09(6) yes
Cu1 . Cu13 . O9 . 74.05(7) yes
Cu10 . Cu13 . O9 . 37.98(7) yes
O33 . Cu13 . O9 . 74.97(9) yes
Cu1 . Cu13 . O13 . 150.90(9) yes
Cu10 . Cu13 . O13 . 76.31(9) yes
O33 . Cu13 . O13 . 96.13(11) yes
O9 . Cu13 . O13 . 91.06(12) yes
Cu1 . Cu13 . O5 . 32.57(7) yes
Cu10 . Cu13 . O5 . 108.40(8) yes
O33 . Cu13 . O5 . 85.37(9) yes
O9 . Cu13 . O5 . 94.77(11) yes
O13 . Cu13 . O5 . 174.17(12) yes
Cu1 . Cu13 . Cu2 . 54.829(14) yes
Cu10 . Cu13 . Cu2 . 49.928(15) yes
O33 . Cu13 . Cu2 . 72.89(6) yes
O9 . Cu13 . Cu2 . 22.23(8) yes
O13 . Cu13 . Cu2 . 113.27(9) yes
Cu1 . Cu13 . O35 . 102.91(9) yes
Cu10 . Cu13 . O35 . 140.11(9) yes
O33 . Cu13 . O35 . 100.54(11) yes
O9 . Cu13 . O35 . 173.54(12) yes
O13 . Cu13 . O35 . 94.07(13) yes
Cu1 . Cu13 . Cu14 . 69.728(18) yes
Cu10 . Cu13 . Cu14 . 128.30(2) yes
O33 . Cu13 . Cu14 . 86.32(6) yes
O9 . Cu13 . Cu14 . 133.62(8) yes
O13 . Cu13 . Cu14 . 133.52(9) yes
Cu1 . Cu13 . H91 . 80.7 no
Cu10 . Cu13 . H91 . 48.5 no
O33 . Cu13 . H91 . 90.9 no
O9 . Cu13 . H91 . 19.6 no
O13 . Cu13 . H91 . 77.8 no
O5 . Cu13 . Cu2 . 72.56(8) yes
O5 . Cu13 . O35 . 80.11(11) yes
Cu2 . Cu13 . O35 . 152.24(9) yes
O5 . Cu13 . Cu14 . 40.83(7) yes
Cu2 . Cu13 . Cu14 . 111.75(2) yes
O35 . Cu13 . Cu14 . 40.50(9) yes
O5 . Cu13 . H91 . 107.9 no
Cu2 . Cu13 . H91 . 38.6 no
O35 . Cu13 . H91 . 166.7 no
Cu14 . Cu13 . H91 . 148.7 no
Cu11 . Cu14 . Cu13 . 63.173(18) yes
Cu11 . Cu14 . O34 . 42.55(5) yes
Cu13 . Cu14 . O34 . 77.21(6) yes
Cu11 . Cu14 . O5 . 37.36(8) yes
Cu13 . Cu14 . O5 . 40.58(8) yes
O34 . Cu14 . O5 . 75.03(9) yes
Cu11 . Cu14 . O29 . 144.59(9) yes
Cu13 . Cu14 . O29 . 133.71(9) yes
O34 . Cu14 . O29 . 104.76(10) yes
O5 . Cu14 . O29 . 174.29(12) yes
Cu11 . Cu14 . O20 . 68.26(9) yes
Cu13 . Cu14 . O20 . 130.15(9) yes
O34 . Cu14 . O20 . 74.80(10) yes
O5 . Cu14 . O20 . 92.19(11) yes
O29 . Cu14 . O20 . 93.25(12) yes
Cu11 . Cu14 . O35 . 100.91(9) yes
Cu13 . Cu14 . O35 . 39.91(9) yes
O34 . Cu14 . O35 . 96.16(11) yes
O5 . Cu14 . O35 . 79.28(12) yes
O29 . Cu14 . O35 . 95.11(13) yes
Cu11 . Cu14 . Cu16 . 68.325(18) yes
Cu13 . Cu14 . Cu16 . 124.65(2) yes
O34 . Cu14 . Cu16 . 48.68(6) yes
O5 . Cu14 . Cu16 . 104.59(8) yes
O29 . Cu14 . Cu16 . 78.94(9) yes
O20 . Cu14 . O35 . 169.03(12) yes
O20 . Cu14 . Cu16 . 36.25(8) yes
O35 . Cu14 . Cu16 . 139.41(9) yes
Cu11 . Cu15 . Cu12 . 62.421(17) yes
Cu11 . Cu15 . Cu3 . 49.752(15) yes
Cu12 . Cu15 . Cu3 . 58.475(16) yes
Cu11 . Cu15 . O34 . 41.52(5) yes
Cu12 . Cu15 . O34 . 77.05(6) yes
Cu3 . Cu15 . O34 . 91.04(5) yes
Cu11 . Cu15 . O2 . 35.90(8) yes
Cu12 . Cu15 . O2 . 41.13(7) yes
Cu3 . Cu15 . O2 . 22.97(8) yes
O34 . Cu15 . O2 . 73.34(9) yes
Cu11 . Cu15 . O26 . 140.84(10) yes
Cu12 . Cu15 . O26 . 129.48(10) yes
Cu3 . Cu15 . O26 . 167.20(11) yes
O34 . Cu15 . O26 . 100.46(11) yes
O2 . Cu15 . O26 . 169.14(13) yes
Cu11 . Cu15 . O21 . 71.98(10) yes
Cu12 . Cu15 . O21 . 132.99(10) yes
Cu3 . Cu15 . O21 . 83.97(9) yes
O34 . Cu15 . O21 . 76.46(10) yes
O2 . Cu15 . O21 . 93.92(12) yes
Cu11 . Cu15 . O37 . 101.23(9) yes
Cu12 . Cu15 . O37 . 39.99(8) yes
Cu3 . Cu15 . O37 . 90.21(9) yes
O34 . Cu15 . O37 . 99.78(11) yes
O2 . Cu15 . O37 . 79.25(11) yes
Cu11 . Cu15 . Cu16 . 67.801(17) yes
Cu12 . Cu15 . Cu16 . 123.92(2) yes
Cu3 . Cu15 . Cu16 . 105.344(19) yes
O34 . Cu15 . Cu16 . 48.14(5) yes
O2 . Cu15 . Cu16 . 102.37(8) yes
Cu11 . Cu15 . C620 . 102.21(16) yes
Cu12 . Cu15 . C620 . 155.85(15) yes
Cu3 . Cu15 . C620 . 97.41(15) yes
O34 . Cu15 . C620 . 104.29(16) yes
O2 . Cu15 . C620 . 115.44(17) yes
O26 . Cu15 . O21 . 93.20(13) yes
O26 . Cu15 . O37 . 93.33(12) yes
O21 . Cu15 . O37 . 172.97(13) yes
O26 . Cu15 . Cu16 . 78.82(9) yes
O21 . Cu15 . Cu16 . 36.34(8) yes
O37 . Cu15 . Cu16 . 143.34(11) yes
O26 . Cu15 . C620 . 74.43(18) yes
O21 . Cu15 . C620 . 31.26(16) yes
O37 . Cu15 . C620 . 154.55(18) yes
Cu16 . Cu15 . C620 . 57.21(15) yes
O34 . Cu16 . Cu14 . 55.74(6) yes
O34 . Cu16 . Cu15 . 58.39(7) yes
Cu14 . Cu16 . Cu15 . 107.23(2) yes
O34 . Cu16 . O28 . 103.89(11) yes
Cu14 . Cu16 . O28 . 74.73(9) yes
Cu15 . Cu16 . O28 . 149.32(9) yes
O34 . Cu16 . O27 . 100.07(11) yes
Cu14 . Cu16 . O27 . 141.68(10) yes
Cu15 . Cu16 . O27 . 75.07(9) yes
O28 . Cu16 . O27 . 84.96(12) yes
O34 . Cu16 . O21 . 85.54(11) yes
Cu14 . Cu16 . O21 . 112.89(10) yes
Cu15 . Cu16 . O21 . 36.17(8) yes
O28 . Cu16 . O21 . 170.38(13) yes
O27 . Cu16 . O21 . 91.61(13) yes
O34 . Cu16 . O20 . 80.99(10) yes
Cu14 . Cu16 . O20 . 36.25(8) yes
Cu15 . Cu16 . O20 . 108.84(9) yes
O28 . Cu16 . O20 . 90.79(12) yes
O27 . Cu16 . O20 . 175.76(13) yes
O34 . Cu16 . C620 . 111.99(15) yes
Cu14 . Cu16 . C620 . 138.86(14) yes
Cu15 . Cu16 . C620 . 54.84(15) yes
O28 . Cu16 . C620 . 141.12(15) yes
O27 . Cu16 . C620 . 74.73(18) yes
O34 . Cu16 . C591 . 106.0(2) yes
Cu14 . Cu16 . C591 . 61.5(2) yes
Cu15 . Cu16 . C591 . 115.1(3) yes
O28 . Cu16 . C591 . 93.1(3) yes
O27 . Cu16 . C591 . 153.5(2) yes
O21 . Cu16 . O20 . 92.57(12) yes
O21 . Cu16 . C620 . 29.50(14) yes
O20 . Cu16 . C620 . 108.75(18) yes
O21 . Cu16 . C591 . 86.0(3) yes
O20 . Cu16 . C591 . 26.5(2) yes
C620 . Cu16 . C591 . 91.1(3) yes
Cu8 . Cu17 . O30 . 56.99(7) yes
Cu8 . Cu17 . O24 . 150.11(12) yes
O30 . Cu17 . O24 . 106.01(13) yes
Cu8 . Cu17 . O18 . 110.40(10) yes
O30 . Cu17 . O18 . 83.18(12) yes
O24 . Cu17 . O18 . 89.47(15) yes
Cu8 . Cu17 . O23 . 74.59(11) yes
O30 . Cu17 . O23 . 99.76(14) yes
O24 . Cu17 . O23 . 85.84(15) yes
O18 . Cu17 . O23 . 175.01(15) yes
Cu8 . Cu17 . O19 . 35.14(10) yes
O30 . Cu17 . O19 . 82.60(12) yes
O24 . Cu17 . O19 . 171.30(16) yes
O18 . Cu17 . O19 . 92.84(15) yes
O23 . Cu17 . O19 . 91.55(15) yes
Cu8 . Cu17 . C511 . 56.29(16) yes
O30 . Cu17 . C511 . 109.09(16) yes
O24 . Cu17 . C511 . 144.57(19) yes
O18 . Cu17 . C511 . 99.2(3) yes
O23 . Cu17 . C511 . 83.7(3) yes
O19 . Cu17 . C511 . 26.73(16) yes
C7 . C100 . H1001 . 108.7 no
C7 . C100 . H1003 . 109.1 no
H1001 . C100 . H1003 . 110.3 no
C7 . C100 . H1002 . 108.5 no
H1001 . C100 . H1002 . 110.1 no
H1003 . C100 . H1002 . 110.2 no
C7 . C101 . H1011 . 109.3 no
C7 . C101 . H1012 . 109.4 no
H1011 . C101 . H1012 . 110.1 no
C7 . C101 . H1013 . 108.9 no
H1011 . C101 . H1013 . 109.2 no
H1012 . C101 . H1013 . 109.8 no
C7 . C90 . H901 . 108.8 no
C7 . C90 . H902 . 109.4 no
H901 . C90 . H902 . 110.3 no
C7 . C90 . H903 . 109.1 no
H901 . C90 . H903 . 109.4 no
H902 . C90 . H903 . 109.7 no
C7 . C91 . H911 . 108.6 no
C7 . C91 . H912 . 107.8 no
H911 . C91 . H912 . 109.6 no
C7 . C91 . H913 . 109.7 no
H911 . C91 . H913 . 111.0 no
H912 . C91 . H913 . 110.1 no
C7 . C80 . H801 . 109.1 no
C7 . C80 . H802 . 109.8 no
H801 . C80 . H802 . 109.8 no
C7 . C80 . H803 . 109.6 no
H801 . C80 . H803 . 108.9 no
H802 . C80 . H803 . 109.6 no
C7 . C81 . H811 . 107.8 no
C7 . C81 . H812 . 109.0 no
H811 . C81 . H812 . 110.3 no
C7 . C81 . H813 . 108.7 no
H811 . C81 . H813 . 110.0 no
H812 . C81 . H813 . 111.0 no
C18 . C210 . H2101 . 108.2 no
C18 . C210 . H2102 . 109.6 no
H2101 . C210 . H2102 . 108.9 no
C18 . C210 . H2103 . 110.5 no
H2101 . C210 . H2103 . 108.9 no
H2102 . C210 . H2103 . 110.7 no
C18 . C211 . H2111 . 108.4 no
C18 . C211 . H2112 . 112.4 no
H2111 . C211 . H2112 . 109.6 no
C18 . C211 . H2113 . 108.0 no
H2111 . C211 . H2113 . 108.7 no
H2112 . C211 . H2113 . 109.5 no
C18 . C190 . H1901 . 108.3 no
C18 . C190 . H1902 . 110.4 no
H1901 . C190 . H1902 . 108.8 no
C18 . C190 . H1903 . 109.9 no
H1901 . C190 . H1903 . 108.8 no
H1902 . C190 . H1903 . 110.5 no
C18 . C191 . H1911 . 110.9 no
C18 . C191 . H1912 . 106.6 no
H1911 . C191 . H1912 . 108.7 no
C18 . C191 . H1913 . 110.3 no
H1911 . C191 . H1913 . 109.8 no
H1912 . C191 . H1913 . 110.3 no
C18 . C200 . H2001 . 108.6 no
C18 . C200 . H2002 . 111.6 no
H2001 . C200 . H2002 . 108.3 no
C18 . C200 . H2003 . 110.8 no
H2001 . C200 . H2003 . 108.7 no
H2002 . C200 . H2003 . 108.7 no
C18 . C201 . H2012 . 102.4 no
C18 . C201 . H2011 . 104.6 no
H2012 . C201 . H2011 . 99.7 no
C66 . C670 . H6702 . 109.6 no
C66 . C670 . H6701 . 111.3 no
H6702 . C670 . H6701 . 109.3 no
C66 . C670 . H6703 . 108.1 no
H6702 . C670 . H6703 . 109.1 no
H6701 . C670 . H6703 . 109.3 no
C66 . C671 . H6712 . 110.2 no
C66 . C671 . H6711 . 108.7 no
H6712 . C671 . H6711 . 108.9 no
C66 . C671 . H6713 . 110.2 no
H6712 . C671 . H6713 . 109.2 no
H6711 . C671 . H6713 . 109.5 no
C66 . C690 . H6902 . 109.2 no
C66 . C690 . H6901 . 108.0 no
H6902 . C690 . H6901 . 109.3 no
C66 . C690 . H6903 . 110.9 no
H6902 . C690 . H6903 . 109.7 no
H6901 . C690 . H6903 . 109.7 no
C66 . C691 . H6911 . 108.8 no
C66 . C691 . H6912 . 108.6 no
H6911 . C691 . H6912 . 110.6 no
C66 . C691 . H6913 . 108.0 no
H6911 . C691 . H6913 . 110.3 no
H6912 . C691 . H6913 . 110.6 no
C66 . C680 . H6801 . 111.2 no
C66 . C680 . H6802 . 109.4 no
H6801 . C680 . H6802 . 109.8 no
C66 . C680 . H6803 . 107.4 no
H6801 . C680 . H6803 . 109.8 no
H6802 . C680 . H6803 . 109.3 no
C66 . C681 . H6811 . 110.3 no
C66 . C681 . H6812 . 109.0 no
H6811 . C681 . H6812 . 110.1 no
C66 . C681 . H6813 . 108.9 no
H6811 . C681 . H6813 . 108.8 no
H6812 . C681 . H6813 . 109.8 no
O21 . C620 . Cu15 . 42.3(2) yes
O21 . C620 . Cu16 . 39.9(2) yes
Cu15 . C620 . Cu16 . 67.95(15) yes
O21 . C620 . C631 . 111.12(7) yes
Cu15 . C620 . C631 . 83.7(3) yes
Cu16 . C620 . C631 . 149.9(2) yes
O21 . C620 . C640 . 111.12(7) yes
Cu15 . C620 . C640 . 147.1(4) yes
Cu16 . C620 . C640 . 104.5(3) yes
C631 . C620 . C640 . 93.61(7) yes
O21 . C620 . H6201 . 123.5 no
Cu15 . C620 . H6201 . 103.3 no
Cu16 . C620 . H6201 . 92.7 no
C631 . C620 . H6201 . 104.1 no
C640 . C620 . H6201 . 109.1 no
O21 . C621 . C630 . 111.08(7) yes
O21 . C621 . C641 . 111.10(7) yes
C630 . C621 . C641 . 93.55(7) yes
O21 . C621 . H6211 . 113.9 no
C630 . C621 . H6211 . 115.8 no
C641 . C621 . H6211 . 109.7 no
C621 . C630 . H6302 . 111.2 no
C621 . C630 . H6301 . 107.8 no
H6302 . C630 . H6301 . 109.8 no
C621 . C630 . H6303 . 109.2 no
H6302 . C630 . H6303 . 109.1 no
H6301 . C630 . H6303 . 109.7 no
C620 . C631 . H6311 . 108.5 no
C620 . C631 . H6313 . 111.9 no
H6311 . C631 . H6313 . 109.1 no
C620 . C631 . H6312 . 108.1 no
H6311 . C631 . H6312 . 109.8 no
H6313 . C631 . H6312 . 109.5 no
C620 . C640 . H6401 . 108.6 no
C620 . C640 . H6403 . 110.1 no
H6401 . C640 . H6403 . 108.5 no
C620 . C640 . H6402 . 109.8 no
H6401 . C640 . H6402 . 109.9 no
H6403 . C640 . H6402 . 109.9 no
C621 . C641 . H6411 . 110.5 no
C621 . C641 . H6413 . 114.0 no
H6411 . C641 . H6413 . 109.5 no
C621 . C641 . H6412 . 103.8 no
H6411 . C641 . H6412 . 109.5 no
H6413 . C641 . H6412 . 109.3 no
O20 . C590 . C611 . 109.17(7) yes
O20 . C590 . C600 . 109.14(7) yes
C611 . C590 . C600 . 106.70(7) yes
O20 . C590 . H5901 . 111.9 no
C611 . C590 . H5901 . 110.2 no
C600 . C590 . H5901 . 109.5 no
O20 . C591 . Cu16 . 39.2(3) yes
O20 . C591 . C610 . 109.15(7) yes
Cu16 . C591 . C610 . 100.7(6) yes
O20 . C591 . C601 . 109.15(7) yes
Cu16 . C591 . C601 . 144.7(4) yes
C610 . C591 . C601 . 106.72(7) yes
O20 . C591 . H5911 . 121.6 no
Cu16 . C591 . H5911 . 90.8 no
C610 . C591 . H5911 . 108.0 no
C601 . C591 . H5911 . 101.2 no
C591 . C610 . H6101 . 108.8 no
C591 . C610 . H6102 . 109.6 no
H6101 . C610 . H6102 . 109.9 no
C591 . C610 . H6103 . 109.2 no
H6101 . C610 . H6103 . 110.2 no
H6102 . C610 . H6103 . 109.1 no
C590 . C611 . H6111 . 108.9 no
C590 . C611 . H6113 . 110.7 no
H6111 . C611 . H6113 . 109.1 no
C590 . C611 . H6112 . 108.8 no
H6111 . C611 . H6112 . 109.4 no
H6113 . C611 . H6112 . 109.9 no
C590 . C600 . H6001 . 110.7 no
C590 . C600 . H6003 . 109.2 no
H6001 . C600 . H6003 . 108.5 no
C590 . C600 . H6002 . 110.5 no
H6001 . C600 . H6002 . 108.9 no
H6003 . C600 . H6002 . 109.0 no
C591 . C601 . H6011 . 109.9 no
C591 . C601 . H6013 . 111.0 no
H6011 . C601 . H6013 . 109.4 no
C591 . C601 . H6012 . 108.2 no
H6011 . C601 . H6012 . 109.0 no
H6013 . C601 . H6012 . 109.3 no
O19 . C511 . Cu17 . 39.9(3) yes
O19 . C511 . Cu8 . 37.9(3) yes
Cu17 . C511 . Cu8 . 69.08(17) yes
O19 . C511 . C531 . 112.48(7) yes
Cu17 . C511 . C531 . 88.5(4) yes
Cu8 . C511 . C531 . 149.9(3) yes
O19 . C511 . C521 . 112.49(7) yes
Cu17 . C511 . C521 . 149.6(3) yes
Cu8 . C511 . C521 . 80.6(3) yes
C531 . C511 . C521 . 119.66(7) yes
O19 . C511 . H5111 . 117.3 no
Cu17 . C511 . H5111 . 92.4 no
Cu8 . C511 . H5111 . 101.3 no
C531 . C511 . H5111 . 99.3 no
C521 . C511 . H5111 . 93.7 no
O18 . C480 . Cu9 . 35.2(2) yes
O18 . C480 . C500 . 112.43(7) yes
Cu9 . C480 . C500 . 79.0(2) yes
O18 . C480 . C490 . 112.43(7) yes
Cu9 . C480 . C490 . 143.6(3) yes
C500 . C480 . C490 . 119.62(7) yes
O18 . C480 . H4801 . 106.4 no
Cu9 . C480 . H4801 . 105.1 no
C500 . C480 . H4801 . 103.3 no
C490 . C480 . H4801 . 100.5 no
C511 . C531 . H5311 . 109.4 no
C511 . C531 . H5312 . 109.1 no
H5311 . C531 . H5312 . 109.8 no
C511 . C531 . H5313 . 109.4 no
H5311 . C531 . H5313 . 109.8 no
H5312 . C531 . H5313 . 109.5 no
C511 . C521 . H5212 . 109.1 no
C511 . C521 . H5211 . 107.7 no
H5212 . C521 . H5211 . 109.4 no
C511 . C521 . H5213 . 112.5 no
H5212 . C521 . H5213 . 108.9 no
H5211 . C521 . H5213 . 109.2 no
C480 . C500 . H5002 . 109.3 no
C480 . C500 . H5001 . 109.8 no
H5002 . C500 . H5001 . 110.1 no
C480 . C500 . H5003 . 108.4 no
H5002 . C500 . H5003 . 109.1 no
H5001 . C500 . H5003 . 109.9 no
C480 . C490 . H4902 . 109.4 no
C480 . C490 . H4901 . 108.4 no
H4902 . C490 . H4901 . 109.7 no
C480 . C490 . H4903 . 110.0 no
H4902 . C490 . H4903 . 109.9 no
H4901 . C490 . H4903 . 109.4 no
N7 . C311 . C314 . 113.22(10) yes
N7 . C311 . H3111 . 111.2 no
C314 . C311 . H3111 . 111.3 no
N7 . C311 . H3112 . 103.6 no
C314 . C311 . H3112 . 106.4 no
H3111 . C311 . H3112 . 110.8 no
C311 . N7 . C312 . 113.5(4) yes
C311 . N7 . C313 . 100.9(7) yes
C312 . N7 . C313 . 109.5(8) yes
C311 . N7 . H72 . 110.8 no
C312 . N7 . H72 . 110.5 no
C313 . N7 . H72 . 111.4 no
N7 . C312 . C315 . 113.19(10) yes
N7 . C312 . H3121 . 110.3 no
C315 . C312 . H3121 . 111.6 no
N7 . C312 . H3122 . 107.5 no
C315 . C312 . H3122 . 104.6 no
H3121 . C312 . H3122 . 109.4 no
C312 . C315 . H3151 . 109.1 no
C312 . C315 . H3153 . 107.5 no
H3151 . C315 . H3153 . 110.3 no
C312 . C315 . H3152 . 109.6 no
H3151 . C315 . H3152 . 110.8 no
H3153 . C315 . H3152 . 109.6 no
C311 . C314 . H3141 . 111.4 no
C311 . C314 . H3143 . 107.6 no
H3141 . C314 . H3143 . 109.5 no
C311 . C314 . H3142 . 108.7 no
H3141 . C314 . H3142 . 109.4 no
H3143 . C314 . H3142 . 110.3 no
N40 . O480 . C313 . 133.4(7) yes
N40 . O480 . H3131 . 138.0 no
C313 . O480 . H3131 . 37.7 no
O470 . N40 . O480 . 120.00(5) yes
O470 . N40 . O490 . 120.00(5) yes
O480 . N40 . O490 . 120.00(5) yes
O491 . N41 . O481 . 120.00(5) yes
O491 . N41 . O471 . 120.02(5) yes
O481 . N41 . O471 . 119.99(5) yes
O50 . N4 . O52 . 119.91(6) yes
O50 . N4 . O51 . 119.91(6) yes
O52 . N4 . O51 . 119.92(6) yes
C303 . N8 . C301 . 101.51(6) yes
C303 . N8 . C302 . 101.51(6) yes
C301 . N8 . C302 . 101.53(6) yes
C303 . N8 . H82 . 111.7 no
C301 . N8 . H82 . 119.2 no
C302 . N8 . H82 . 118.6 no
C302 . C305 . H3051 . 109.4 no
C302 . C305 . H3052 . 109.2 no
H3051 . C305 . H3052 . 109.5 no
C302 . C305 . H3053 . 109.7 no
H3051 . C305 . H3053 . 109.5 no
H3052 . C305 . H3053 . 109.5 no
N8 . C303 . C306 . 113.14(10) yes
N8 . C303 . H3031 . 113.0 no
C306 . C303 . H3031 . 104.5 no
N8 . C303 . H3032 . 104.2 no
C306 . C303 . H3032 . 112.7 no
H3031 . C303 . H3032 . 109.5 no
N8 . C301 . C304 . 113.19(10) yes
N8 . C301 . H3011 . 107.3 no
C304 . C301 . H3011 . 99.6 no
N8 . C301 . H3012 . 111.3 no
C304 . C301 . H3012 . 115.4 no
H3011 . C301 . H3012 . 109.0 no
C303 . C306 . H3061 . 112.0 no
C303 . C306 . H3062 . 111.6 no
H3061 . C306 . H3062 . 109.5 no
C303 . C306 . H3063 . 104.7 no
H3061 . C306 . H3063 . 109.5 no
H3062 . C306 . H3063 . 109.5 no
N8 . C302 . C305 . 113.14(10) yes
N8 . C302 . H3021 . 106.9 no
C305 . C302 . H3021 . 106.3 no
N8 . C302 . H3022 . 110.2 no
C305 . C302 . H3022 . 109.6 no
H3021 . C302 . H3022 . 110.6 no
C301 . C304 . H3041 . 108.4 no
C301 . C304 . H3042 . 118.8 no
H3041 . C304 . H3042 . 108.7 no
C301 . C304 . H3043 . 102.1 no
H3041 . C304 . H3043 . 108.8 no
H3042 . C304 . H3043 . 109.6 no
N7 . C313 . O480 . 111.6(7) yes
N7 . C313 . C316 . 113.18(10) yes
O480 . C313 . C316 . 133.3(7) yes
N7 . C313 . H3131 . 107.7 no
O480 . C313 . H3131 . 44.0 no
C316 . C313 . H3131 . 108.4 no
N7 . C313 . H3132 . 97.8 no
O480 . C313 . H3132 . 92.3 no
C316 . C313 . H3132 . 94.0 no
H3131 . C313 . H3132 . 134.9 no
C313 . C316 . H3161 . 111.4 no
C313 . C316 . H3162 . 111.1 no
H3161 . C316 . H3162 . 108.9 no
C313 . C316 . H3163 . 109.3 no
H3161 . C316 . H3163 . 108.0 no
H3162 . C316 . H3163 . 108.0 no
O9 . H91 . Cu13 . 56.0 no
O6 . H61 . Cu6 . 56.6 no
O6 . H61 . Cu5 . 54.7 no
Cu6 . H61 . Cu5 . 85.1 no
O7 . H71 . Cu2 . 59.9 no
O8 . H81 . Cu2 . 58.5 no
O8 . H81 . Cu12 . 55.3 no
Cu2 . H81 . Cu12 . 105.5 no
C313 . H3131 . O480 . 98.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.532(6) yes
C1 . O16 . 1.263(5) yes
C1 . O17 . 1.253(5) yes
C2 . C3 . 1.522(7) yes
C2 . C4 . 1.523(8) yes
C2 . C5 . 1.547(8) yes
C3 . H31 . 0.960 no
C3 . H32 . 0.970 no
C3 . H33 . 0.964 no
C4 . H41 . 0.957 no
C4 . H42 . 0.962 no
C4 . H43 . 0.954 no
C5 . H51 . 0.975 no
C5 . H52 . 0.971 no
C5 . H53 . 0.977 no
C6 . C7 . 1.538(3) yes
C6 . O12 . 1.263(5) yes
C6 . O13 . 1.254(5) yes
C7 . C100 . 1.516(5) yes
C7 . C91 . 1.512(5) yes
C7 . C80 . 1.525(5) yes
C7 . C101 . 1.517(5) yes
C7 . C90 . 1.517(5) yes
C7 . C81 . 1.511(5) yes
C11 . C12 . 1.500(7) yes
C11 . C13 . 1.518(7) yes
C11 . O32 . 1.435(5) yes
C11 . H111 . 0.988 no
C12 . H121 . 0.955 no
C12 . H123 . 0.963 no
C12 . H122 . 0.963 no
C13 . H131 . 0.970 no
C13 . H132 . 0.963 no
C13 . H133 . 0.970 no
C14 . C15 . 1.507(6) yes
C14 . C16 . 1.518(6) yes
C14 . O35 . 1.428(5) yes
C14 . H141 . 0.983 no
C15 . H151 . 0.963 no
C15 . H153 . 0.960 no
C15 . H152 . 0.980 no
C16 . H161 . 0.949 no
C16 . H163 . 0.952 no
C16 . H162 . 0.961 no
C17 . C18 . 1.541(3) yes
C17 . O14 . 1.247(6) yes
C17 . O15 . 1.269(6) yes
C18 . C210 . 1.532(5) yes
C18 . C190 . 1.525(5) yes
C18 . C200 . 1.523(5) yes
C18 . C211 . 1.524(6) yes
C18 . C191 . 1.523(6) yes
C18 . C201 . 1.528(6) yes
C22 . C23 . 1.535(5) yes
C22 . O30 . 1.274(5) yes
C22 . O31 . 1.243(5) yes
C22 . Cu4 . 2.722(4) yes
C23 . C24 . 1.520(8) yes
C23 . C25 . 1.544(7) yes
C23 . C26 . 1.526(8) yes
C24 . H241 . 0.962 no
C24 . H243 . 0.975 no
C24 . H242 . 0.970 no
C25 . H251 . 0.974 no
C25 . H252 . 0.975 no
C25 . H253 . 0.971 no
C26 . H262 . 0.950 no
C26 . H261 . 0.966 no
C26 . H263 . 0.965 no
C27 . C28 . 1.543(5) yes
C27 . O10 . 1.257(6) yes
C27 . O11 . 1.261(5) yes
C28 . C29 . 1.503(9) yes
C28 . C30 . 1.551(9) yes
C28 . C31 . 1.522(8) yes
C29 . H292 . 0.961 no
C29 . H291 . 0.953 no
C29 . H293 . 0.964 no
C30 . H302 . 0.956 no
C30 . H301 . 0.966 no
C30 . H303 . 0.960 no
C31 . H312 . 0.952 no
C31 . H311 . 0.953 no
C31 . H313 . 0.964 no
C32 . C33 . 1.522(5) yes
C32 . O33 . 1.250(5) yes
C32 . O34 . 1.279(5) yes
C32 . Cu11 . 2.722(4) yes
C33 . C34 . 1.527(6) yes
C33 . C35 . 1.536(6) yes
C33 . C36 . 1.537(6) yes
C34 . H341 . 0.963 no
C34 . H343 . 0.957 no
C34 . H342 . 0.953 no
C35 . H351 . 0.959 no
C35 . H353 . 0.962 no
C35 . H352 . 0.959 no
C36 . H361 . 0.956 no
C36 . H363 . 0.955 no
C36 . H362 . 0.958 no
C37 . C38 . 1.451(10) yes
C37 . C39 . 1.510(8) yes
C37 . O36 . 1.443(6) yes
C37 . H371 . 0.996 no
C38 . H382 . 0.963 no
C38 . H381 . 0.964 no
C38 . H383 . 0.959 no
C39 . H391 . 0.943 no
C39 . H392 . 0.954 no
C39 . H393 . 0.950 no
C40 . C41 . 1.498(7) yes
C40 . C42 . 1.493(10) yes
C40 . O37 . 1.433(5) yes
C40 . H401 . 1.008 no
C41 . H411 . 0.958 no
C41 . H413 . 0.966 no
C41 . H412 . 0.956 no
C42 . H421 . 0.973 no
C42 . H423 . 0.975 no
C42 . H422 . 0.975 no
C43 . C44 . 1.544(7) yes
C43 . O22 . 1.270(6) yes
C43 . O23 . 1.242(7) yes
C44 . C45 . 1.587(13) yes
C44 . C46 . 1.473(10) yes
C44 . C47 . 1.493(11) yes
C45 . H451 . 0.960 no
C45 . H453 . 0.965 no
C45 . H452 . 0.965 no
C46 . H461 . 0.956 no
C46 . H462 . 0.958 no
C46 . H463 . 0.959 no
C47 . H471 . 0.962 no
C47 . H472 . 0.960 no
C47 . H473 . 0.966 no
C54 . C55 . 1.557(6) yes
C54 . O24 . 1.249(7) yes
C54 . O25 . 1.248(6) yes
C54 . Cu9 . 2.859(4) yes
C55 . C56 . 1.521(11) yes
C55 . C57 . 1.508(11) yes
C55 . C58 . 1.513(9) yes
C56 . H561 . 0.957 no
C56 . H562 . 0.967 no
C56 . H563 . 0.964 no
C57 . H571 . 0.960 no
C57 . H572 . 0.964 no
C57 . H573 . 0.963 no
C58 . H581 . 0.958 no
C58 . H582 . 0.957 no
C58 . H583 . 0.965 no
C65 . C66 . 1.545(3) yes
C65 . O26 . 1.254(5) yes
C65 . O27 . 1.266(5) yes
C66 . C671 . 1.518(5) yes
C66 . C691 . 1.511(5) yes
C66 . C681 . 1.516(5) yes
C66 . C670 . 1.518(6) yes
C66 . C690 . 1.509(6) yes
C66 . C680 . 1.510(6) yes
C70 . C71 . 1.543(5) yes
C70 . O28 . 1.251(5) yes
C70 . O29 . 1.265(5) yes
C71 . C72 . 1.523(7) yes
C71 . C73 . 1.518(7) yes
C71 . C74 . 1.530(7) yes
C72 . H721 . 0.965 no
C72 . H723 . 0.956 no
C72 . H722 . 0.954 no
C73 . H731 . 0.971 no
C73 . H733 . 0.966 no
C73 . H732 . 0.955 no
C74 . H741 . 0.958 no
C74 . H743 . 0.965 no
C74 . H742 . 0.967 no
O1 . Cu1 . 2.003(2) yes
O1 . Cu2 . 2.263(3) yes
O1 . Cu3 . 2.002(2) yes
O1 . Cu4 . 2.001(2) yes
O1 . Cu11 . 2.007(2) yes
O2 . Cu3 . 1.893(2) yes
O2 . Cu11 . 1.872(3) yes
O2 . Cu12 . 1.941(2) yes
O2 . Cu15 . 1.949(2) yes
O3 . Cu3 . 1.894(2) yes
O3 . Cu4 . 1.881(3) yes
O3 . Cu7 . 1.930(3) yes
O3 . Cu8 . 1.947(3) yes
O4 . Cu1 . 1.893(2) yes
O4 . Cu4 . 1.886(3) yes
O4 . Cu5 . 1.925(3) yes
O4 . Cu9 . 1.938(2) yes
O5 . Cu1 . 1.892(2) yes
O5 . Cu11 . 1.882(3) yes
O5 . Cu13 . 1.935(3) yes
O5 . Cu14 . 1.945(3) yes
O6 . Cu2 . 1.978(3) yes
O6 . Cu5 . 1.981(2) yes
O6 . Cu6 . 1.989(3) yes
O6 . H61 . 0.807 no
O7 . Cu2 . 1.986(3) yes
O7 . Cu6 . 1.989(3) yes
O7 . Cu7 . 1.988(3) yes
O7 . H71 . 0.813 no
O8 . Cu2 . 1.975(2) yes
O8 . Cu10 . 1.983(3) yes
O8 . Cu12 . 1.984(3) yes
O8 . H81 . 0.824 no
O9 . Cu2 . 1.979(3) yes
O9 . Cu10 . 1.988(2) yes
O9 . Cu13 . 1.990(3) yes
O9 . H91 . 0.807 no
O10 . Cu12 . 1.935(3) yes
O11 . Cu10 . 1.922(3) yes
O12 . Cu10 . 1.925(3) yes
O13 . Cu13 . 1.938(3) yes
O14 . Cu7 . 1.923(3) yes
O15 . Cu6 . 1.925(3) yes
O16 . Cu6 . 1.938(3) yes
O17 . Cu5 . 1.931(3) yes
O18 . Cu9 . 1.924(3) yes
O18 . Cu17 . 1.935(3) yes
O18 . C480 . 1.336(6) yes
O18 . Cu9 . 1.924(3) yes
O18 . Cu17 . 1.935(3) yes
O18 . H181 . 0.950 no
O19 . Cu8 . 1.934(3) yes
O19 . Cu17 . 1.926(3) yes
O19 . C511 . 1.352(6) yes
O19 . Cu8 . 1.934(3) yes
O19 . Cu17 . 1.926(3) yes
O19 . H191 . 0.950 no
O20 . Cu14 . 1.942(3) yes
O20 . Cu16 . 1.942(3) yes
O20 . C590 . 1.388(5) yes
O20 . Cu14 . 1.942(3) yes
O20 . Cu16 . 1.942(3) yes
O20 . C591 . 1.371(6) yes
O20 . Cu14 . 1.942(3) yes
O20 . Cu16 . 1.942(3) yes
O20 . H201 . 0.950 no
O21 . Cu15 . 1.934(3) yes
O21 . Cu16 . 1.942(3) yes
O21 . C621 . 1.426(6) yes
O21 . Cu15 . 1.934(3) yes
O21 . Cu16 . 1.942(3) yes
O21 . C620 . 1.492(6) yes
O21 . Cu15 . 1.934(3) yes
O21 . Cu16 . 1.942(3) yes
O21 . H211 . 0.950 no
O22 . Cu8 . 1.943(3) yes
O23 . Cu17 . 1.934(4) yes
O24 . Cu17 . 1.951(3) yes
O25 . Cu9 . 1.934(3) yes
O26 . Cu15 . 1.945(3) yes
O27 . Cu16 . 1.946(3) yes
O28 . Cu16 . 1.957(3) yes
O29 . Cu14 . 1.942(3) yes
O30 . Cu4 . 2.074(3) yes
O30 . Cu8 . 2.758(3) yes
O30 . Cu9 . 2.736(3) yes
O30 . Cu17 . 2.487(3) yes
O31 . Cu4 . 2.667(3) yes
O31 . Cu5 . 2.747(4) yes
O31 . Cu6 . 2.250(3) yes
O31 . Cu7 . 2.750(4) yes
O32 . Cu5 . 1.911(3) yes
O32 . Cu9 . 1.926(3) yes
O33 . Cu10 . 2.239(3) yes
O33 . Cu11 . 2.633(3) yes
O33 . Cu12 . 2.705(3) yes
O33 . Cu13 . 2.756(3) yes
O34 . Cu11 . 2.086(2) yes
O34 . Cu14 . 2.673(3) yes
O34 . Cu15 . 2.777(3) yes
O34 . Cu16 . 2.428(3) yes
O35 . Cu13 . 1.913(3) yes
O35 . Cu14 . 1.937(3) yes
O36 . Cu7 . 1.916(3) yes
O36 . Cu8 . 1.924(3) yes
O37 . Cu12 . 1.908(3) yes
O37 . Cu15 . 1.916(3) yes
O38 . N1 . 1.234(7) yes
O38 . Cu3 . 2.648(4) yes
O39 . N1 . 1.267(6) yes
O39 . Cu3 . 2.022(3) yes
O40 . N1 . 1.244(6) yes
O41 . N2 . 1.260(5) yes
O41 . Cu1 . 2.581(4) yes
O42 . N2 . 1.273(5) yes
O42 . Cu1 . 2.018(3) yes
O43 . N2 . 1.231(5) yes
O44 . N3 . 1.253(5) yes
O45 . N3 . 1.249(4) yes
O46 . N3 . 1.246(4) yes
N1 . Cu3 . 2.717(5) yes
N2 . Cu1 . 2.685(4) yes
Cu1 . Cu2 . 3.1954(7) yes
Cu1 . Cu4 . 2.8111(7) yes
Cu1 . Cu5 . 3.2315(7) yes
Cu1 . Cu9 . 3.4834(7) yes
Cu1 . Cu11 . 2.8026(7) yes
Cu1 . Cu13 . 3.2101(7) yes
Cu2 . Cu3 . 3.2343(8) yes
Cu2 . Cu4 . 3.2055(7) yes
Cu2 . Cu6 . 2.9072(7) yes
Cu2 . Cu10 . 2.9142(7) yes
Cu2 . Cu12 . 3.6682(7) yes
Cu2 . Cu13 . 3.6725(7) yes
Cu2 . H71 . 2.265 no
Cu2 . H81 . 2.277 no
Cu3 . Cu4 . 2.8105(7) yes
Cu3 . Cu8 . 3.5292(7) yes
Cu3 . Cu11 . 2.8040(7) yes
Cu3 . Cu12 . 3.1957(7) yes
Cu3 . Cu15 . 3.5280(7) yes
Cu4 . Cu5 . 3.0904(8) yes
Cu4 . Cu7 . 3.0858(7) yes
Cu4 . Cu8 . 3.0456(8) yes
Cu4 . Cu9 . 3.0405(7) yes
Cu5 . Cu6 . 3.1445(8) yes
Cu5 . Cu9 . 2.9328(8) yes
Cu5 . H61 . 2.334 no
Cu6 . H61 . 2.315 no
Cu7 . Cu8 . 2.9215(9) yes
Cu8 . Cu17 . 3.1599(9) yes
Cu8 . C511 . 2.814(7) yes
Cu9 . C480 . 2.855(6) yes
Cu10 . Cu11 . 3.8349(7) yes
Cu10 . Cu13 . 3.1352(7) yes
Cu11 . Cu12 . 3.1044(7) yes
Cu11 . Cu14 . 3.0114(7) yes
Cu11 . Cu15 . 3.0612(7) yes
Cu12 . Cu15 . 2.9256(8) yes
Cu12 . H81 . 2.333 no
Cu13 . Cu14 . 2.9406(8) yes
Cu13 . H91 . 2.326 no
Cu14 . Cu16 . 3.1319(8) yes
Cu15 . Cu16 . 3.1257(7) yes
Cu15 . C620 . 2.757(7) yes
Cu16 . C620 . 2.835(7) yes
Cu16 . C591 . 2.800(9) yes
Cu17 . C511 . 2.758(8) yes
C100 . H1001 . 0.962 no
C100 . H1003 . 0.966 no
C100 . H1002 . 0.964 no
C101 . H1011 . 0.959 no
C101 . H1012 . 0.961 no
C101 . H1013 . 0.962 no
C90 . H901 . 0.962 no
C90 . H902 . 0.965 no
C90 . H903 . 0.962 no
C91 . H911 . 0.963 no
C91 . H912 . 0.959 no
C91 . H913 . 0.962 no
C80 . H801 . 0.962 no
C80 . H802 . 0.960 no
C80 . H803 . 0.965 no
C81 . H811 . 0.966 no
C81 . H812 . 0.963 no
C81 . H813 . 0.964 no
C210 . H2101 . 0.961 no
C210 . H2102 . 0.955 no
C210 . H2103 . 0.951 no
C211 . H2111 . 0.961 no
C211 . H2112 . 0.960 no
C211 . H2113 . 0.957 no
C190 . H1901 . 0.972 no
C190 . H1902 . 0.968 no
C190 . H1903 . 0.971 no
C191 . H1911 . 0.974 no
C191 . H1912 . 0.953 no
C191 . H1913 . 0.967 no
C200 . H2001 . 0.958 no
C200 . H2002 . 0.966 no
C200 . H2003 . 0.964 no
C201 . H2012 . 1.099 no
C201 . H2011 . 1.079 no
C670 . H6702 . 0.962 no
C670 . H6701 . 0.963 no
C670 . H6703 . 0.961 no
C671 . H6712 . 0.959 no
C671 . H6711 . 0.961 no
C671 . H6713 . 0.964 no
C690 . H6902 . 0.961 no
C690 . H6901 . 0.958 no
C690 . H6903 . 0.958 no
C691 . H6911 . 0.972 no
C691 . H6912 . 0.956 no
C691 . H6913 . 0.963 no
C680 . H6801 . 0.963 no
C680 . H6802 . 0.962 no
C680 . H6803 . 0.962 no
C681 . H6811 . 0.961 no
C681 . H6812 . 0.966 no
C681 . H6813 . 0.958 no
C620 . C631 . 1.491(6) yes
C620 . C640 . 1.491(7) yes
C620 . H6201 . 0.959 no
C621 . C630 . 1.470(7) yes
C621 . C641 . 1.476(7) yes
C621 . H6211 . 1.001 no
C630 . H6302 . 0.961 no
C630 . H6301 . 0.959 no
C630 . H6303 . 0.955 no
C631 . H6311 . 0.959 no
C631 . H6313 . 0.953 no
C631 . H6312 . 0.962 no
C640 . H6401 . 0.963 no
C640 . H6403 . 0.961 no
C640 . H6402 . 0.964 no
C641 . H6411 . 0.966 no
C641 . H6413 . 0.966 no
C641 . H6412 . 0.965 no
C590 . C611 . 1.528(6) yes
C590 . C600 . 1.529(6) yes
C590 . H5901 . 0.992 no
C591 . C610 . 1.517(7) yes
C591 . C601 . 1.528(7) yes
C591 . H5911 . 0.959 no
C610 . H6101 . 0.964 no
C610 . H6102 . 0.958 no
C610 . H6103 . 0.958 no
C611 . H6111 . 0.959 no
C611 . H6113 . 0.959 no
C611 . H6112 . 0.963 no
C600 . H6001 . 0.963 no
C600 . H6003 . 0.958 no
C600 . H6002 . 0.963 no
C601 . H6011 . 0.963 no
C601 . H6013 . 0.962 no
C601 . H6012 . 0.960 no
C511 . C531 . 1.448(7) yes
C511 . C521 . 1.450(7) yes
C511 . H5111 . 0.965 no
C480 . C500 . 1.446(7) yes
C480 . C490 . 1.446(7) yes
C480 . H4801 . 0.958 no
C531 . H5311 . 0.957 no
C531 . H5312 . 0.959 no
C531 . H5313 . 0.961 no
C521 . H5212 . 0.960 no
C521 . H5211 . 0.955 no
C521 . H5213 . 0.971 no
C500 . H5002 . 0.960 no
C500 . H5001 . 0.939 no
C500 . H5003 . 0.963 no
C490 . H4902 . 0.961 no
C490 . H4901 . 0.958 no
C490 . H4903 . 0.962 no
C311 . N7 . 1.469(7) yes
C311 . C314 . 1.494(7) yes
C311 . H3111 . 0.986 no
C311 . H3112 . 0.982 no
N7 . C312 . 1.483(7) yes
N7 . C313 . 1.541(8) yes
N7 . H72 . 0.898 no
C312 . C315 . 1.483(7) yes
C312 . H3121 . 0.982 no
C312 . H3122 . 0.971 no
C315 . H3151 . 0.963 no
C315 . H3153 . 0.974 no
C315 . H3152 . 0.965 no
C314 . H3141 . 0.962 no
C314 . H3143 . 0.960 no
C314 . H3142 . 0.964 no
O490 . N40 . 1.246(5) yes
O491 . N41 . 1.248(5) yes
O480 . N40 . 1.247(5) yes
O480 . C313 . 1.687(11) yes
O480 . H3131 . 1.184 no
O481 . N41 . 1.232(5) yes
O470 . N40 . 1.249(5) yes
O471 . N41 . 1.231(5) yes
O50 . N4 . 1.238(5) yes
N4 . O52 . 1.252(5) yes
N4 . O51 . 1.247(5) yes
N8 . C303 . 1.493(5) yes
N8 . C301 . 1.510(5) yes
N8 . C302 . 1.493(5) yes
N8 . H82 . 0.895 no
C305 . C302 . 1.486(9) yes
C305 . H3051 . 0.950 no
C305 . H3052 . 0.950 no
C305 . H3053 . 0.950 no
C303 . C306 . 1.471(9) yes
C303 . H3031 . 0.950 no
C303 . H3032 . 0.950 no
C301 . C304 . 1.510(10) yes
C301 . H3011 . 0.969 no
C301 . H3012 . 0.978 no
C306 . H3061 . 0.950 no
C306 . H3062 . 0.950 no
C306 . H3063 . 0.950 no
C302 . H3021 . 0.974 no
C302 . H3022 . 0.967 no
C304 . H3041 . 0.967 no
C304 . H3042 . 0.962 no
C304 . H3043 . 0.960 no
C313 . C316 . 1.528(9) yes
C313 . H3131 . 1.042 no
C313 . H3132 . 0.988 no
C316 . H3161 . 0.979 no
C316 . H3162 . 0.978 no
C316 . H3163 . 0.978 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C13 . H133 . O25 . 135 0.97 2.55 3.302(13) yes
C16 . H162 . O29 . 131 0.96 2.59 3.307(13) yes
C211 . H2111 . C690 1_655 154 0.96 2.58 3.472(13) yes
C190 . H1903 . O51 . 124 0.97 2.49 3.140(13) yes
C630 . H6201 . C65 . 150 1.14 2.51 3.541(13) yes
C630 . H6201 . O27 . 157 1.14 2.59 3.664(13) yes
C640 . H6411 . C531 2_665 134 0.91 2.38 3.077(13) yes
C641 . H6411 . C531 2_665 155 0.97 2.38 3.281(13) yes
C641 . H6413 . C590 . 147 0.97 2.26 3.114(13) yes
C641 . H6413 . C591 . 146 0.97 2.03 2.887(13) yes
C641 . H6413 . C600 . 152 0.97 2.50 3.384(13) yes
C590 . H5901 . C641 . 124 0.99 2.45 3.114(13) yes
C590 . H5911 . C641 . 148 1.17 2.06 3.114(13) yes
C591 . H5911 . C641 . 143 0.96 2.06 2.887(13) yes
C610 . H6102 . C70 . 154 0.96 2.42 3.308(13) yes
C610 . H6102 . O29 . 149 0.96 2.52 3.378(13) yes
C611 . H6112 . O29 . 135 0.96 2.42 3.175(13) yes
C600 . H6001 . C490 . 132 0.96 2.06 2.796(13) yes
C601 . H6001 . C490 . 153 1.18 2.06 3.150(13) yes
C600 . H6011 . C500 . 121 1.18 2.19 2.985(13) yes
C601 . H6011 . C490 . 129 0.96 2.46 3.150(13) yes
C601 . H6013 . O42 . 130 0.96 2.52 3.226(13) yes
C480 . H4801 . C600 . 158 0.96 1.45 2.368(13) yes
C480 . H4801 . C601 . 144 0.96 1.68 2.516(13) yes
C531 . H5311 . C531 2_665 156 0.96 1.94 2.843(13) yes
C490 . H4903 . C511 . 142 0.96 2.50 3.312(13) yes
C490 . H4903 . C531 . 148 0.96 1.33 2.202(13) yes
C314 . H3141 . C201 . 144 0.96 2.48 3.305(13) yes
O9 . H91 . O470 . 162 0.81 2.00 2.778(13) yes
O9 . H91 . O471 . 160 0.81 2.02 2.793(13) yes
O6 . H61 . O481 . 160 0.81 1.96 2.732(13) yes
O6 . H61 . O470 . 160 0.81 2.00 2.768(13) yes
O6 . H61 . N40 . 147 0.81 2.47 3.177(13) yes
O7 . H71 . O44 . 125 0.81 2.51 3.050(13) yes
O7 . H71 . O46 . 172 0.81 1.95 2.762(13) yes
O7 . H71 . N3 . 154 0.81 2.52 3.267(13) yes
O7 . H71 . O51 . 154 0.81 2.09 2.838(13) yes
O8 . H81 . O46 . 169 0.82 1.96 2.771(13) yes
O8 . H81 . O50 . 146 0.82 2.00 2.728(13) yes
N7 . H72 . O44 . 172 0.90 1.91 2.799(13) yes
N7 . H72 . O45 . 122 0.90 2.35 2.927(13) yes
N7 . H72 . N3 . 152 0.90 2.46 3.274(13) yes
N7 . H72 . O490 . 134 0.90 2.20 2.896(13) yes
O480 . H3131 . C312 . 130 1.18 2.59 3.475(13) yes
O480 . H3131 . C316 . 125 1.18 2.10 2.952(13) yes
C313 . H3132 . C314 . 123 0.99 2.19 2.844(13) yes
C303 . H3031 . O43 4_645 171 0.95 2.25 3.189(13) yes
C305 . H3053 . O41 4_645 167 0.95 2.58 3.514(13) yes
O20 . H201 . C600 . 159 0.95 1.47 2.378(13) yes
O20 . H201 . C601 . 145 0.95 1.53 2.365(13) yes
O21 . H211 . C640 . 130 0.95 1.74 2.460(13) yes
O21 . H211 . C641 . 122 0.95 1.75 2.393(13) yes
O19 . H191 . C531 . 123 0.95 1.67 2.328(13) yes
O18 . H181 . C600 . 154 0.95 2.36 3.238(13) yes
O18 . H181 . C601 . 151 0.95 2.60 3.459(13) yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.062 0.105 0.741 146 17 ' '
2 0.000 0.500 0.500 624 116 ' '
3 -0.062 0.895 0.259 145 17 ' '
4 0.213 0.658 0.378 9 0 ' '
5 0.500 0.000 1.000 624 116 ' '
6 0.287 0.158 0.122 8 0 ' '
7 0.438 0.605 0.759 146 17 ' '
8 0.562 0.395 0.241 146 17 ' '
9 0.713 0.841 0.878 9 0 ' '
10 0.787 0.341 0.622 9 0 ' '
