#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:39:17 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281317 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/10/7131067.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_7131067
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         'C49 H92 Cu6 O18'
_chemical_formula_sum            'C49 H92 Cu6 O18'
_chemical_formula_weight         1350.53
_chemical_melting_point          ?
_chemical_name_systematic        Cu6(OEt)6(O2CtBu)6.toluene
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 102.2096(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.57980(10)
_cell_length_b                   15.13330(10)
_cell_length_c                   28.5685(2)
_cell_measurement_reflns_used    77068
_cell_measurement_temperature    100
_cell_measurement_theta_max      79
_cell_measurement_theta_min      3
_cell_volume                     6160.79(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.994
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_unetI/netI     0.065
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            147889
_diffrn_reflns_theta_full        78.394
_diffrn_reflns_theta_max         79.994
_diffrn_reflns_theta_min         3.101
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.776
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0086
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         13310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.0031235
_refine_ls_shift/su_mean         0.0000946
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 7.28P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0911
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0911
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                12151
_reflns_number_total             13359
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.56
_oxford_diffrn_Wilson_scale      0.80
_oxford_refine_ls_r_factor_ref   0.0341
_oxford_refine_ls_scale          1.362(3)
_oxford_reflns_number_all        13310
_oxford_structure_analysis_title 'y\TJB30\TJB30b_auto.cif_od At 16: 6 on 23/ 6'
_cod_data_source_file            d2cc05478g2.cif
_cod_data_source_block           'global_CCDC3'
_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/c '
_cod_database_code               7131067
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,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 0.08526(13) 1.00051(12) 0.59981(7) 0.0176 1.0000 Uani . . . . . .
C2 C 0.00406(13) 1.06656(12) 0.59364(7) 0.0207 1.0000 Uani . . . . . .
C3 C 0.0287(2) 1.14108(16) 0.56239(10) 0.0423 1.0000 Uani . . . . . .
C4 C -0.08694(16) 1.02251(17) 0.56809(10) 0.0389 1.0000 Uani . . . . . .
C5 C -0.00626(17) 1.10289(17) 0.64205(8) 0.0345 1.0000 Uani . . . . . .
C6 C 0.30126(12) 1.00029(12) 0.55784(7) 0.0171 1.0000 Uani . . . . . .
C7 C 0.34555(13) 1.06524(12) 0.52837(7) 0.0191 1.0000 Uani . . . . . .
C8 C 0.36189(15) 1.02089(14) 0.48273(7) 0.0256 1.0000 Uani . . . . . .
C9 C 0.27645(17) 1.14215(14) 0.51554(9) 0.0328 1.0000 Uani . . . . . .
C10 C 0.43881(15) 1.09905(15) 0.55814(8) 0.0295 1.0000 Uani . . . . . .
C11 C 0.29213(12) 0.51373(12) 0.54913(7) 0.0169 1.0000 Uani . . . . . .
C12 C 0.31828(13) 0.45102(12) 0.51203(7) 0.0196 1.0000 Uani . . . . . .
C13 C 0.23543(16) 0.38771(14) 0.49677(8) 0.0292 1.0000 Uani . . . . . .
C14 C 0.33194(19) 0.50510(15) 0.46857(8) 0.0342 1.0000 Uani . . . . . .
C15 C 0.40648(16) 0.39878(16) 0.53320(8) 0.0325 1.0000 Uani . . . . . .
C16 C 0.09796(13) 0.50770(12) 0.60732(7) 0.0176 1.0000 Uani . . . . . .
C17 C 0.01383(13) 0.44669(12) 0.60638(7) 0.0202 1.0000 Uani . . . . . .
C18 C -0.06191(15) 0.50088(15) 0.62347(8) 0.0283 1.0000 Uani . . . . . .
C19 C -0.02241(15) 0.41582(14) 0.55455(8) 0.0280 1.0000 Uani . . . . . .
C20 C 0.04167(15) 0.36672(14) 0.63903(9) 0.0304 1.0000 Uani . . . . . .
C21 C 0.54752(13) 0.75480(12) 0.76957(6) 0.0165 1.0000 Uani . . . . . .
C22 C 0.65074(13) 0.76322(13) 0.79498(7) 0.0206 1.0000 Uani . . . . . .
C23 C 0.69757(16) 0.83521(19) 0.77087(9) 0.0390 1.0000 Uani . . . . . .
C24 C 0.65181(17) 0.7903(2) 0.84664(8) 0.0408 1.0000 Uani . . . . . .
C25 C 0.70231(17) 0.67599(18) 0.79401(11) 0.0437 1.0000 Uani . . . . . .
C26 C 0.33343(13) 0.74341(12) 0.81284(7) 0.0166 1.0000 Uani . . . . . .
C27 C 0.31229(13) 0.74227(12) 0.86307(7) 0.0178 1.0000 Uani . . . . . .
C28 C 0.22078(15) 0.79290(16) 0.86164(8) 0.0290 1.0000 Uani . . . . . .
C29 C 0.39390(15) 0.79017(14) 0.89605(7) 0.0253 1.0000 Uani . . . . . .
C30 C 0.30380(16) 0.64803(13) 0.88047(7) 0.0250 1.0000 Uani . . . . . .
C31 C 0.47374(13) 0.90367(13) 0.66011(7) 0.0215 1.0000 Uani . . . . . .
C32 C 0.52694(15) 0.98458(15) 0.68241(8) 0.0282 1.0000 Uani . . . . . .
C33 C 0.16590(13) 0.89039(13) 0.72483(7) 0.0213 1.0000 Uani . . . . . .
C34 C 0.16152(16) 0.97222(15) 0.75455(8) 0.0294 1.0000 Uani . . . . . .
C35 C 0.30546(15) 0.74971(12) 0.51541(8) 0.0225 1.0000 Uani . . . . . .
C36 C 0.40156(18) 0.74084(19) 0.54621(11) 0.0417 1.0000 Uani . . . . . .
C37 C 0.03056(13) 0.76547(12) 0.60505(7) 0.0187 1.0000 Uani . . . . . .
C38 C -0.05659(15) 0.76006(14) 0.56591(8) 0.0264 1.0000 Uani . . . . . .
C39 C 0.17872(13) 0.61613(13) 0.71679(7) 0.0226 1.0000 Uani . . . . . .
C40 C 0.16324(16) 0.54101(15) 0.74898(8) 0.0298 1.0000 Uani . . . . . .
C41 C 0.49671(13) 0.59892(13) 0.66147(7) 0.0203 1.0000 Uani . . . . . .
C42 C 0.55344(16) 0.52036(15) 0.68388(9) 0.0319 1.0000 Uani . . . . . .
C43 C 0.6965(2) 0.8004(2) 0.62130(10) 0.0475 1.0000 Uani . . . . . .
C44 C 0.7134(2) 0.7134(2) 0.63419(10) 0.0456 1.0000 Uani . . . . . .
C45 C 0.7941(2) 0.69043(16) 0.66783(10) 0.0388 1.0000 Uani . . . . . .
C46 C 0.85802(18) 0.75426(16) 0.68884(9) 0.0347 1.0000 Uani . . . . . .
C47 C 0.8401(2) 0.84140(16) 0.67465(10) 0.0397 1.0000 Uani . . . . . .
C48 C 0.7601(2) 0.86418(18) 0.64126(11) 0.0481 1.0000 Uani . . . . . .
C49 C 0.9430(2) 0.7292(3) 0.72609(12) 0.0563 1.0000 Uani . . . . . .
O1 O 0.14798(10) 1.00551(10) 0.63743(5) 0.0263 1.0000 Uani . . . . . .
O2 O 0.08469(10) 0.94665(9) 0.56637(5) 0.0227 1.0000 Uani . . . . . .
O3 O 0.31183(10) 1.01565(10) 0.60201(5) 0.0250 1.0000 Uani . . . . . .
O4 O 0.25500(10) 0.93672(9) 0.53614(5) 0.0231 1.0000 Uani . . . . . .
O5 O 0.33477(9) 0.50604(9) 0.59214(5) 0.0220 1.0000 Uani . . . . . .
O6 O 0.22708(10) 0.56806(8) 0.53377(5) 0.0204 1.0000 Uani . . . . . .
O7 O 0.17684(9) 0.48493(9) 0.63165(5) 0.0207 1.0000 Uani . . . . . .
O8 O 0.0813(1) 0.57851(9) 0.58375(5) 0.0231 1.0000 Uani . . . . . .
O9 O 0.50201(10) 0.82547(9) 0.75983(5) 0.0256 1.0000 Uani . . . . . .
O10 O 0.51459(10) 0.67863(9) 0.76060(5) 0.0238 1.0000 Uani . . . . . .
O11 O 0.34797(10) 0.67123(9) 0.79415(5) 0.0237 1.0000 Uani . . . . . .
O12 O 0.33526(11) 0.81792(9) 0.79383(5) 0.0248 1.0000 Uani . . . . . .
O13 O 0.38716(9) 0.89289(9) 0.67487(5) 0.0208 1.0000 Uani . . . . . .
O14 O 0.24797(9) 0.88812(9) 0.70542(5) 0.0214 1.0000 Uani . . . . . .
O15 O 0.23495(10) 0.75347(8) 0.54279(5) 0.0218 1.0000 Uani . . . . . .
O16 O 0.11375(9) 0.76190(8) 0.58655(5) 0.0194 1.0000 Uani . . . . . .
O17 O 0.26554(9) 0.60803(9) 0.70186(5) 0.0216 1.0000 Uani . . . . . .
O18 O 0.40899(9) 0.60545(9) 0.67533(5) 0.0207 1.0000 Uani . . . . . .
Cu1 Cu 0.174503(19) 0.855953(17) 0.560694(10) 0.0165 1.0000 Uani . . . . . .
Cu2 Cu 0.269586(19) 0.949596(19) 0.650786(9) 0.0180 1.0000 Uani . . . . . .
Cu3 Cu 0.370873(19) 0.848104(18) 0.734880(9) 0.0172 1.0000 Uani . . . . . .
Cu4 Cu 0.386065(19) 0.648010(18) 0.734629(9) 0.0175 1.0000 Uani . . . . . .
Cu5 Cu 0.291897(18) 0.552519(18) 0.646445(9) 0.0163 1.0000 Uani . . . . . .
Cu6 Cu 0.168719(18) 0.659053(17) 0.564704(10) 0.0158 1.0000 Uani . . . . . .
H51 H 0.1787 0.6740 0.7343 0.0264 1.0000 Uiso . . . . . .
H52 H 0.1273 0.6169 0.6884 0.0266 1.0000 Uiso . . . . . .
H63 H 0.1042 0.5485 0.7586 0.0439 1.0000 Uiso . . . . . .
H62 H 0.2141 0.5395 0.7767 0.0440 1.0000 Uiso . . . . . .
H61 H 0.1631 0.4840 0.7318 0.0436 1.0000 Uiso . . . . . .
H81 H 0.5338 0.6547 0.6701 0.0236 1.0000 Uiso . . . . . .
H82 H 0.4833 0.5928 0.6268 0.0245 1.0000 Uiso . . . . . .
H93 H 0.6123 0.5177 0.6730 0.0477 1.0000 Uiso . . . . . .
H92 H 0.5661 0.5258 0.7184 0.0480 1.0000 Uiso . . . . . .
H91 H 0.5193 0.4663 0.6752 0.0484 1.0000 Uiso . . . . . .
H131 H 0.1659 0.8367 0.7449 0.0250 1.0000 Uiso . . . . . .
H132 H 0.1104 0.8902 0.6990 0.0246 1.0000 Uiso . . . . . .
H143 H 0.1046 0.9719 0.7670 0.0442 1.0000 Uiso . . . . . .
H142 H 0.2155 0.9744 0.7806 0.0441 1.0000 Uiso . . . . . .
H141 H 0.1628 1.0256 0.7351 0.0441 1.0000 Uiso . . . . . .
H161 H 0.5140 0.8503 0.6686 0.0257 1.0000 Uiso . . . . . .
H162 H 0.4594 0.9096 0.6247 0.0258 1.0000 Uiso . . . . . .
H173 H 0.5855 0.9902 0.6719 0.0419 1.0000 Uiso . . . . . .
H172 H 0.5391 0.9791 0.7167 0.0418 1.0000 Uiso . . . . . .
H171 H 0.4885 1.0377 0.6735 0.0421 1.0000 Uiso . . . . . .
H201 H 0.0294 0.8219 0.6223 0.0222 1.0000 Uiso . . . . . .
H202 H 0.0305 0.7158 0.6271 0.0223 1.0000 Uiso . . . . . .
H211 H -0.1130 0.7613 0.5796 0.0393 1.0000 Uiso . . . . . .
H212 H -0.0596 0.8098 0.5435 0.0405 1.0000 Uiso . . . . . .
H213 H -0.0575 0.7055 0.5481 0.0401 1.0000 Uiso . . . . . .
H231 H 0.3041 0.8044 0.4966 0.0270 1.0000 Uiso . . . . . .
H232 H 0.2933 0.6986 0.4931 0.0269 1.0000 Uiso . . . . . .
H241 H 0.4504 0.7404 0.5276 0.0618 1.0000 Uiso . . . . . .
H242 H 0.4150 0.7899 0.5694 0.0618 1.0000 Uiso . . . . . .
H243 H 0.4071 0.6856 0.5654 0.0627 1.0000 Uiso . . . . . .
H293 H 0.3931 1.0611 0.4647 0.0392 1.0000 Uiso . . . . . .
H292 H 0.4022 0.9684 0.4906 0.0388 1.0000 Uiso . . . . . .
H291 H 0.3032 1.0021 0.4633 0.0386 1.0000 Uiso . . . . . .
H301 H 0.3027 1.1852 0.4967 0.0491 1.0000 Uiso . . . . . .
H302 H 0.2648 1.1706 0.5443 0.0484 1.0000 Uiso . . . . . .
H303 H 0.2163 1.1222 0.4969 0.0487 1.0000 Uiso . . . . . .
H313 H 0.4665 1.1410 0.5395 0.0443 1.0000 Uiso . . . . . .
H312 H 0.4295 1.1260 0.5874 0.0439 1.0000 Uiso . . . . . .
H311 H 0.4831 1.0494 0.5670 0.0436 1.0000 Uiso . . . . . .
H361 H -0.0592 1.1454 0.6376 0.0518 1.0000 Uiso . . . . . .
H362 H 0.0506 1.1329 0.6585 0.0526 1.0000 Uiso . . . . . .
H363 H -0.0195 1.0544 0.6623 0.0519 1.0000 Uiso . . . . . .
H373 H -0.1390 1.0651 0.5641 0.0587 1.0000 Uiso . . . . . .
H372 H -0.1015 0.9723 0.5881 0.0592 1.0000 Uiso . . . . . .
H371 H -0.0810 1.0004 0.5367 0.0587 1.0000 Uiso . . . . . .
H381 H -0.0193 1.1865 0.5575 0.0634 1.0000 Uiso . . . . . .
H382 H 0.0872 1.1695 0.5777 0.0631 1.0000 Uiso . . . . . .
H383 H 0.0360 1.1189 0.5305 0.0631 1.0000 Uiso . . . . . .
H433 H 0.7148 0.7988 0.8643 0.0607 1.0000 Uiso . . . . . .
H432 H 0.6164 0.8449 0.8476 0.0610 1.0000 Uiso . . . . . .
H431 H 0.6239 0.7432 0.8624 0.0611 1.0000 Uiso . . . . . .
H441 H 0.7628 0.8397 0.7864 0.0582 1.0000 Uiso . . . . . .
H442 H 0.6676 0.8921 0.7731 0.0588 1.0000 Uiso . . . . . .
H443 H 0.6927 0.8205 0.7367 0.0589 1.0000 Uiso . . . . . .
H453 H 0.7666 0.6809 0.8113 0.0667 1.0000 Uiso . . . . . .
H452 H 0.6710 0.6301 0.8091 0.0673 1.0000 Uiso . . . . . .
H451 H 0.7024 0.6579 0.7612 0.0673 1.0000 Uiso . . . . . .
H501 H 0.2915 0.6492 0.9125 0.0375 1.0000 Uiso . . . . . .
H502 H 0.3607 0.6146 0.8807 0.0378 1.0000 Uiso . . . . . .
H503 H 0.2516 0.6175 0.8598 0.0381 1.0000 Uiso . . . . . .
H513 H 0.2055 0.7939 0.8933 0.0446 1.0000 Uiso . . . . . .
H512 H 0.2275 0.8540 0.8507 0.0448 1.0000 Uiso . . . . . .
H511 H 0.1699 0.7643 0.8390 0.0445 1.0000 Uiso . . . . . .
H523 H 0.3848 0.7903 0.9282 0.0384 1.0000 Uiso . . . . . .
H522 H 0.3965 0.8514 0.8861 0.0381 1.0000 Uiso . . . . . .
H521 H 0.4537 0.7621 0.8958 0.0379 1.0000 Uiso . . . . . .
H571 H -0.0780 0.3800 0.5540 0.0419 1.0000 Uiso . . . . . .
H572 H -0.0391 0.4671 0.5337 0.0423 1.0000 Uiso . . . . . .
H573 H 0.0260 0.3826 0.5432 0.0412 1.0000 Uiso . . . . . .
H581 H -0.0127 0.3278 0.6368 0.0451 1.0000 Uiso . . . . . .
H582 H 0.0633 0.3860 0.6721 0.0458 1.0000 Uiso . . . . . .
H583 H 0.0924 0.3326 0.6291 0.0455 1.0000 Uiso . . . . . .
H593 H -0.1167 0.4651 0.6226 0.0419 1.0000 Uiso . . . . . .
H592 H -0.0389 0.5211 0.6564 0.0416 1.0000 Uiso . . . . . .
H591 H -0.0797 0.5528 0.6038 0.0419 1.0000 Uiso . . . . . .
H643 H 0.2480 0.3465 0.4728 0.0442 1.0000 Uiso . . . . . .
H642 H 0.2260 0.3535 0.5246 0.0440 1.0000 Uiso . . . . . .
H641 H 0.1772 0.4202 0.4837 0.0440 1.0000 Uiso . . . . . .
H651 H 0.3489 0.4668 0.4450 0.0520 1.0000 Uiso . . . . . .
H652 H 0.3824 0.5486 0.4787 0.0519 1.0000 Uiso . . . . . .
H653 H 0.2739 0.5364 0.4546 0.0515 1.0000 Uiso . . . . . .
H663 H 0.4242 0.3609 0.5084 0.0488 1.0000 Uiso . . . . . .
H662 H 0.4585 0.4393 0.5450 0.0487 1.0000 Uiso . . . . . .
H661 H 0.3979 0.3623 0.5599 0.0497 1.0000 Uiso . . . . . .
H671 H 0.8058 0.6301 0.6767 0.0455 1.0000 Uiso . . . . . .
H681 H 0.6696 0.6695 0.6200 0.0545 1.0000 Uiso . . . . . .
H691 H 0.6406 0.8163 0.5988 0.0578 1.0000 Uiso . . . . . .
H701 H 0.7490 0.9244 0.6322 0.0561 1.0000 Uiso . . . . . .
H711 H 0.8831 0.8858 0.6887 0.0473 1.0000 Uiso . . . . . .
H731 H 0.9962 0.7589 0.7207 0.0842 1.0000 Uiso . . . . . .
H732 H 0.9352 0.7428 0.7585 0.0847 1.0000 Uiso . . . . . .
H733 H 0.9546 0.6665 0.7244 0.0852 1.0000 Uiso . . . . . .
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'
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'
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'
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'
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 . O1 . 117.64(17) yes
C2 . C1 . O2 . 117.13(16) yes
O1 . C1 . O2 . 125.21(17) yes
C2 . C1 . Cu2 . 148.19(13) yes
O1 . C1 . Cu2 . 31.91(9) yes
O2 . C1 . Cu2 . 93.82(11) yes
C1 . C2 . C3 . 106.14(16) yes
C1 . C2 . C4 . 110.05(16) yes
C3 . C2 . C4 . 109.3(2) yes
C1 . C2 . C5 . 110.68(16) yes
C3 . C2 . C5 . 110.14(19) yes
C4 . C2 . C5 . 110.41(19) yes
C2 . C3 . H381 . 110.8 no
C2 . C3 . H382 . 110.8 no
H381 . C3 . H382 . 106.8 no
C2 . C3 . H383 . 111.6 no
H381 . C3 . H383 . 108.8 no
H382 . C3 . H383 . 107.8 no
C2 . C4 . H373 . 109.9 no
C2 . C4 . H372 . 109.0 no
H373 . C4 . H372 . 108.2 no
C2 . C4 . H371 . 110.5 no
H373 . C4 . H371 . 109.5 no
H372 . C4 . H371 . 109.6 no
C2 . C5 . H361 . 109.9 no
C2 . C5 . H362 . 111.6 no
H361 . C5 . H362 . 108.6 no
C2 . C5 . H363 . 109.6 no
H361 . C5 . H363 . 108.5 no
H362 . C5 . H363 . 108.5 no
C7 . C6 . O3 . 117.25(16) yes
C7 . C6 . O4 . 117.77(16) yes
O3 . C6 . O4 . 124.95(17) yes
C7 . C6 . Cu1 . 148.90(13) yes
O3 . C6 . Cu1 . 93.15(11) yes
O4 . C6 . Cu1 . 32.12(8) yes
C6 . C7 . C8 . 110.41(15) yes
C6 . C7 . C9 . 106.75(16) yes
C8 . C7 . C9 . 110.03(17) yes
C6 . C7 . C10 . 109.81(16) yes
C8 . C7 . C10 . 109.88(16) yes
C9 . C7 . C10 . 109.92(17) yes
C7 . C8 . H293 . 110.6 no
C7 . C8 . H292 . 110.6 no
H293 . C8 . H292 . 107.6 no
C7 . C8 . H291 . 110.1 no
H293 . C8 . H291 . 109.9 no
H292 . C8 . H291 . 108.0 no
C7 . C9 . H301 . 108.9 no
C7 . C9 . H302 . 110.9 no
H301 . C9 . H302 . 109.3 no
C7 . C9 . H303 . 111.5 no
H301 . C9 . H303 . 108.6 no
H302 . C9 . H303 . 107.5 no
C7 . C10 . H313 . 109.7 no
C7 . C10 . H312 . 110.5 no
H313 . C10 . H312 . 110.4 no
C7 . C10 . H311 . 110.1 no
H313 . C10 . H311 . 108.3 no
H312 . C10 . H311 . 107.7 no
C12 . C11 . O5 . 118.34(16) yes
C12 . C11 . O6 . 116.26(16) yes
O5 . C11 . O6 . 125.38(17) yes
C12 . C11 . Cu5 . 149.08(12) yes
O5 . C11 . Cu5 . 33.63(8) yes
O6 . C11 . Cu5 . 92.82(11) yes
C11 . C12 . C13 . 106.75(16) yes
C11 . C12 . C14 . 108.88(16) yes
C13 . C12 . C14 . 109.45(18) yes
C11 . C12 . C15 . 111.12(16) yes
C13 . C12 . C15 . 109.73(17) yes
C14 . C12 . C15 . 110.81(18) yes
C12 . C13 . H643 . 110.3 no
C12 . C13 . H642 . 109.6 no
H643 . C13 . H642 . 108.2 no
C12 . C13 . H641 . 111.2 no
H643 . C13 . H641 . 109.3 no
H642 . C13 . H641 . 108.2 no
C12 . C14 . H651 . 110.0 no
C12 . C14 . H652 . 109.7 no
H651 . C14 . H652 . 108.8 no
C12 . C14 . H653 . 109.9 no
H651 . C14 . H653 . 109.5 no
H652 . C14 . H653 . 109.0 no
C12 . C15 . H663 . 110.1 no
C12 . C15 . H662 . 109.9 no
H663 . C15 . H662 . 108.1 no
C12 . C15 . H661 . 111.6 no
H663 . C15 . H661 . 109.4 no
H662 . C15 . H661 . 107.7 no
C17 . C16 . O7 . 118.63(16) yes
C17 . C16 . O8 . 116.13(16) yes
O7 . C16 . O8 . 125.23(17) yes
C16 . C17 . C18 . 107.44(15) yes
C16 . C17 . C19 . 108.13(16) yes
C18 . C17 . C19 . 110.17(17) yes
C16 . C17 . C20 . 111.00(16) yes
C18 . C17 . C20 . 110.17(17) yes
C19 . C17 . C20 . 109.88(17) yes
C17 . C18 . H593 . 110.0 no
C17 . C18 . H592 . 110.4 no
H593 . C18 . H592 . 108.3 no
C17 . C18 . H591 . 111.8 no
H593 . C18 . H591 . 108.8 no
H592 . C18 . H591 . 107.5 no
C17 . C19 . H571 . 107.5 no
C17 . C19 . H572 . 109.7 no
H571 . C19 . H572 . 109.4 no
C17 . C19 . H573 . 110.5 no
H571 . C19 . H573 . 111.5 no
H572 . C19 . H573 . 108.1 no
C17 . C20 . H581 . 109.3 no
C17 . C20 . H582 . 110.1 no
H581 . C20 . H582 . 109.5 no
C17 . C20 . H583 . 110.8 no
H581 . C20 . H583 . 108.1 no
H582 . C20 . H583 . 109.0 no
C22 . C21 . O9 . 116.96(16) yes
C22 . C21 . O10 . 117.95(16) yes
O9 . C21 . O10 . 125.08(17) yes
C22 . C21 . Cu4 . 150.16(12) yes
O9 . C21 . Cu4 . 92.67(11) yes
O10 . C21 . Cu4 . 32.52(8) yes
C21 . C22 . C23 . 109.52(16) yes
C21 . C22 . C24 . 106.75(16) yes
C23 . C22 . C24 . 109.3(2) yes
C21 . C22 . C25 . 111.03(17) yes
C23 . C22 . C25 . 110.0(2) yes
C24 . C22 . C25 . 110.3(2) yes
C22 . C23 . H441 . 109.6 no
C22 . C23 . H442 . 110.6 no
H441 . C23 . H442 . 108.8 no
C22 . C23 . H443 . 109.8 no
H441 . C23 . H443 . 109.1 no
H442 . C23 . H443 . 108.9 no
C22 . C24 . H433 . 110.8 no
C22 . C24 . H432 . 110.9 no
H433 . C24 . H432 . 109.0 no
C22 . C24 . H431 . 109.2 no
H433 . C24 . H431 . 107.6 no
H432 . C24 . H431 . 109.2 no
C22 . C25 . H453 . 110.7 no
C22 . C25 . H452 . 109.2 no
H453 . C25 . H452 . 108.7 no
C22 . C25 . H451 . 111.2 no
H453 . C25 . H451 . 108.4 no
H452 . C25 . H451 . 108.5 no
C27 . C26 . O11 . 118.39(16) yes
C27 . C26 . O12 . 116.31(16) yes
O11 . C26 . O12 . 125.30(18) yes
C27 . C26 . Cu3 . 147.22(12) yes
O11 . C26 . Cu3 . 94.20(11) yes
O12 . C26 . Cu3 . 31.25(9) yes
C26 . C27 . C28 . 108.44(15) yes
C26 . C27 . C29 . 106.65(15) yes
C28 . C27 . C29 . 109.76(17) yes
C26 . C27 . C30 . 111.28(15) yes
C28 . C27 . C30 . 110.28(17) yes
C29 . C27 . C30 . 110.35(16) yes
C27 . C28 . H513 . 110.5 no
C27 . C28 . H512 . 109.4 no
H513 . C28 . H512 . 109.7 no
C27 . C28 . H511 . 109.4 no
H513 . C28 . H511 . 109.2 no
H512 . C28 . H511 . 108.5 no
C27 . C29 . H523 . 110.2 no
C27 . C29 . H522 . 110.1 no
H523 . C29 . H522 . 107.5 no
C27 . C29 . H521 . 111.7 no
H523 . C29 . H521 . 108.4 no
H522 . C29 . H521 . 108.9 no
C27 . C30 . H501 . 109.6 no
C27 . C30 . H502 . 111.2 no
H501 . C30 . H502 . 109.4 no
C27 . C30 . H503 . 110.7 no
H501 . C30 . H503 . 107.7 no
H502 . C30 . H503 . 108.3 no
C32 . C31 . O13 . 112.05(16) yes
C32 . C31 . H161 . 109.2 no
O13 . C31 . H161 . 110.3 no
C32 . C31 . H162 . 109.5 no
O13 . C31 . H162 . 107.7 no
H161 . C31 . H162 . 107.9 no
C31 . C32 . H173 . 110.4 no
C31 . C32 . H172 . 109.0 no
H173 . C32 . H172 . 109.8 no
C31 . C32 . H171 . 109.8 no
H173 . C32 . H171 . 109.9 no
H172 . C32 . H171 . 107.9 no
C34 . C33 . O14 . 112.22(16) yes
C34 . C33 . H131 . 109.9 no
O14 . C33 . H131 . 108.0 no
C34 . C33 . H132 . 107.6 no
O14 . C33 . H132 . 109.7 no
H131 . C33 . H132 . 109.5 no
C33 . C34 . H143 . 110.1 no
C33 . C34 . H142 . 109.8 no
H143 . C34 . H142 . 109.8 no
C33 . C34 . H141 . 110.4 no
H143 . C34 . H141 . 109.4 no
H142 . C34 . H141 . 107.3 no
C36 . C35 . O15 . 112.16(19) yes
C36 . C35 . H231 . 107.8 no
O15 . C35 . H231 . 109.5 no
C36 . C35 . H232 . 109.0 no
O15 . C35 . H232 . 109.5 no
H231 . C35 . H232 . 108.9 no
C35 . C36 . H241 . 112.5 no
C35 . C36 . H242 . 110.9 no
H241 . C36 . H242 . 107.9 no
C35 . C36 . H243 . 110.9 no
H241 . C36 . H243 . 108.1 no
H242 . C36 . H243 . 106.3 no
C38 . C37 . O16 . 111.94(16) yes
C38 . C37 . H201 . 108.4 no
O16 . C37 . H201 . 108.9 no
C38 . C37 . H202 . 108.7 no
O16 . C37 . H202 . 109.0 no
H201 . C37 . H202 . 109.9 no
C37 . C38 . H211 . 110.5 no
C37 . C38 . H212 . 110.9 no
H211 . C38 . H212 . 108.6 no
C37 . C38 . H213 . 110.6 no
H211 . C38 . H213 . 107.7 no
H212 . C38 . H213 . 108.4 no
C40 . C39 . O17 . 112.01(17) yes
C40 . C39 . H51 . 109.6 no
O17 . C39 . H51 . 108.5 no
C40 . C39 . H52 . 109.0 no
O17 . C39 . H52 . 109.0 no
H51 . C39 . H52 . 108.7 no
C39 . C40 . H63 . 110.0 no
C39 . C40 . H62 . 109.3 no
H63 . C40 . H62 . 110.4 no
C39 . C40 . H61 . 109.7 no
H63 . C40 . H61 . 109.6 no
H62 . C40 . H61 . 107.8 no
C42 . C41 . O18 . 112.40(16) yes
C42 . C41 . H81 . 109.9 no
O18 . C41 . H81 . 110.1 no
C42 . C41 . H82 . 109.3 no
O18 . C41 . H82 . 107.0 no
H81 . C41 . H82 . 108.1 no
C41 . C42 . H93 . 109.7 no
C41 . C42 . H92 . 109.5 no
H93 . C42 . H92 . 109.8 no
C41 . C42 . H91 . 110.7 no
H93 . C42 . H91 . 109.0 no
H92 . C42 . H91 . 108.1 no
C44 . C43 . C48 . 119.5(3) yes
C44 . C43 . H691 . 120.0 no
C48 . C43 . H691 . 120.4 no
C43 . C44 . C45 . 120.0(3) yes
C43 . C44 . H681 . 119.2 no
C45 . C44 . H681 . 120.8 no
C44 . C45 . C46 . 121.0(2) yes
C44 . C45 . H671 . 119.9 no
C46 . C45 . H671 . 119.1 no
C45 . C46 . C47 . 117.9(3) yes
C45 . C46 . C49 . 120.6(2) yes
C47 . C46 . C49 . 121.5(3) yes
C46 . C47 . C48 . 121.1(3) yes
C46 . C47 . H711 . 118.8 no
C48 . C47 . H711 . 120.0 no
C47 . C48 . C43 . 120.4(2) yes
C47 . C48 . H701 . 119.7 no
C43 . C48 . H701 . 119.8 no
C46 . C49 . H731 . 110.6 no
C46 . C49 . H732 . 112.0 no
H731 . C49 . H732 . 108.6 no
C46 . C49 . H733 . 109.9 no
H731 . C49 . H733 . 107.6 no
H732 . C49 . H733 . 108.0 no
C1 . O1 . Cu2 . 127.92(13) yes
C1 . O2 . Cu1 . 129.16(13) yes
C6 . O3 . Cu2 . 129.86(13) yes
C6 . O4 . Cu1 . 127.53(13) yes
C11 . O5 . Cu5 . 125.12(12) yes
C11 . O6 . Cu6 . 132.69(12) yes
C16 . O7 . Cu5 . 128.65(12) yes
C16 . O8 . Cu6 . 128.72(13) yes
C21 . O9 . Cu3 . 132.01(13) yes
C21 . O10 . Cu4 . 126.93(12) yes
C26 . O11 . Cu4 . 129.81(13) yes
C26 . O12 . Cu3 . 128.93(13) yes
C31 . O13 . Cu2 . 128.82(12) yes
C31 . O13 . Cu3 . 126.52(11) yes
Cu2 . O13 . Cu3 . 102.17(6) yes
C33 . O14 . Cu2 . 127.46(11) yes
C33 . O14 . Cu3 . 128.63(11) yes
Cu2 . O14 . Cu3 . 102.36(6) yes
C35 . O15 . Cu1 . 127.64(11) yes
C35 . O15 . Cu6 . 128.95(11) yes
Cu1 . O15 . Cu6 . 103.12(6) yes
C37 . O16 . Cu1 . 128.18(11) yes
C37 . O16 . Cu6 . 126.90(11) yes
Cu1 . O16 . Cu6 . 102.70(6) yes
C39 . O17 . Cu4 . 127.66(12) yes
C39 . O17 . Cu5 . 129.52(12) yes
Cu4 . O17 . Cu5 . 102.79(6) yes
C41 . O18 . Cu4 . 127.50(11) yes
C41 . O18 . Cu5 . 128.78(11) yes
Cu4 . O18 . Cu5 . 102.54(6) yes
O2 . Cu1 . O4 . 93.21(6) yes
O2 . Cu1 . O15 . 164.32(6) yes
O4 . Cu1 . O15 . 93.82(6) yes
O2 . Cu1 . O16 . 96.86(6) yes
O4 . Cu1 . O16 . 169.64(6) yes
O15 . Cu1 . O16 . 77.03(6) yes
O2 . Cu1 . C6 . 85.04(5) yes
O4 . Cu1 . C6 . 20.35(6) yes
O15 . Cu1 . C6 . 105.91(5) yes
O16 . Cu1 . C6 . 158.91(6) yes
O2 . Cu1 . Cu2 . 77.93(4) yes
O4 . Cu1 . Cu2 . 78.85(4) yes
O15 . Cu1 . Cu2 . 117.21(5) yes
O16 . Cu1 . Cu2 . 100.84(4) yes
C6 . Cu1 . Cu2 . 58.89(4) yes
O2 . Cu1 . Cu6 . 133.05(4) yes
O4 . Cu1 . Cu6 . 132.21(4) yes
O15 . Cu1 . Cu6 . 38.40(4) yes
O16 . Cu1 . Cu6 . 38.76(4) yes
C6 . Cu1 . Cu6 . 141.61(4) yes
Cu2 . Cu1 . Cu6 . 116.702(11) yes
Cu1 . Cu2 . O1 . 78.42(4) yes
Cu1 . Cu2 . O3 . 77.57(4) yes
O1 . Cu2 . O3 . 92.90(6) yes
Cu1 . Cu2 . O13 . 108.22(4) yes
O1 . Cu2 . O13 . 170.33(6) yes
O3 . Cu2 . O13 . 95.40(6) yes
Cu1 . Cu2 . O14 . 110.23(4) yes
O1 . Cu2 . O14 . 94.14(6) yes
O3 . Cu2 . O14 . 170.43(6) yes
O13 . Cu2 . O14 . 77.07(6) yes
Cu1 . Cu2 . C1 . 58.73(4) yes
O1 . Cu2 . C1 . 20.16(6) yes
O3 . Cu2 . C1 . 84.37(6) yes
O13 . Cu2 . C1 . 166.74(6) yes
O14 . Cu2 . C1 . 104.33(5) yes
Cu1 . Cu2 . Cu3 . 120.611(12) yes
O1 . Cu2 . Cu3 . 131.79(5) yes
O3 . Cu2 . Cu3 . 132.54(5) yes
O13 . Cu2 . Cu3 . 38.84(4) yes
O14 . Cu2 . Cu3 . 38.94(4) yes
C1 . Cu2 . Cu3 . 143.10(4) yes
Cu2 . Cu3 . O9 . 132.61(5) yes
Cu2 . Cu3 . O12 . 130.74(5) yes
O9 . Cu3 . O12 . 93.70(6) yes
Cu2 . Cu3 . O14 . 38.69(4) yes
O9 . Cu3 . O14 . 170.23(6) yes
O12 . Cu3 . O14 . 93.41(6) yes
Cu2 . Cu3 . O13 . 38.99(4) yes
O9 . Cu3 . O13 . 95.36(6) yes
O12 . Cu3 . O13 . 169.38(6) yes
O14 . Cu3 . O13 . 76.97(6) yes
Cu2 . Cu3 . C26 . 140.16(4) yes
O9 . Cu3 . C26 . 87.23(6) yes
O12 . Cu3 . C26 . 19.82(6) yes
O14 . Cu3 . C26 . 101.64(5) yes
O13 . Cu3 . C26 . 166.58(6) yes
O11 . Cu4 . O10 . 93.15(6) yes
O11 . Cu4 . O18 . 169.02(6) yes
O10 . Cu4 . O18 . 94.86(6) yes
O11 . Cu4 . O17 . 94.78(6) yes
O10 . Cu4 . O17 . 171.48(6) yes
O18 . Cu4 . O17 . 76.88(6) yes
O11 . Cu4 . C21 . 87.63(6) yes
O10 . Cu4 . C21 . 20.55(5) yes
O18 . Cu4 . C21 . 102.43(5) yes
O17 . Cu4 . C21 . 163.19(6) yes
O11 . Cu4 . Cu5 . 131.85(4) yes
O10 . Cu4 . Cu5 . 132.99(4) yes
O18 . Cu4 . Cu5 . 38.75(4) yes
O17 . Cu4 . Cu5 . 38.55(4) yes
C21 . Cu4 . Cu5 . 140.29(4) yes
Cu4 . Cu5 . O7 . 131.72(4) yes
Cu4 . Cu5 . O5 . 133.60(4) yes
O7 . Cu5 . O5 . 92.59(6) yes
Cu4 . Cu5 . C11 . 146.36(4) yes
O7 . Cu5 . C11 . 81.80(5) yes
O5 . Cu5 . C11 . 21.25(5) yes
Cu4 . Cu5 . O18 . 38.71(4) yes
O7 . Cu5 . O18 . 166.42(6) yes
O5 . Cu5 . O18 . 95.09(6) yes
C11 . Cu5 . O18 . 108.89(5) yes
Cu4 . Cu5 . O17 . 38.66(4) yes
O7 . Cu5 . O17 . 95.56(6) yes
O5 . Cu5 . O17 . 171.85(6) yes
C11 . Cu5 . O17 . 161.40(6) yes
O18 . Cu5 . O17 . 76.96(6) yes
Cu4 . Cu5 . Cu6 . 118.544(11) yes
O7 . Cu5 . Cu6 . 76.79(4) yes
O5 . Cu5 . Cu6 . 79.45(4) yes
C11 . Cu5 . Cu6 . 59.21(4) yes
O18 . Cu5 . Cu6 . 115.64(4) yes
O17 . Cu5 . Cu6 . 102.22(4) yes
Cu5 . Cu6 . Cu1 . 122.321(11) yes
Cu5 . Cu6 . O6 . 74.39(4) yes
Cu1 . Cu6 . O6 . 132.58(4) yes
Cu5 . Cu6 . O8 . 76.64(4) yes
Cu1 . Cu6 . O8 . 132.04(4) yes
O6 . Cu6 . O8 . 93.44(6) yes
Cu5 . Cu6 . O16 . 113.27(4) yes
Cu1 . Cu6 . O16 . 38.55(4) yes
O6 . Cu6 . O16 . 170.23(6) yes
O8 . Cu6 . O16 . 94.30(6) yes
Cu5 . Cu6 . O15 . 112.77(5) yes
Cu1 . Cu6 . O15 . 38.48(4) yes
O6 . Cu6 . O15 . 94.68(6) yes
O8 . Cu6 . O15 . 168.99(6) yes
O16 . Cu6 . O15 . 76.90(6) yes
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 . 1.531(2) yes
C1 . O1 . 1.258(2) yes
C1 . O2 . 1.255(2) yes
C1 . Cu2 . 2.8777(18) yes
C2 . C3 . 1.527(3) yes
C2 . C4 . 1.526(3) yes
C2 . C5 . 1.525(3) yes
C3 . H381 . 0.970 no
C3 . H382 . 0.973 no
C3 . H383 . 0.997 no
C4 . H373 . 0.983 no
C4 . H372 . 1.000 no
C4 . H371 . 0.977 no
C5 . H361 . 0.993 no
C5 . H362 . 0.974 no
C5 . H363 . 0.978 no
C6 . C7 . 1.524(2) yes
C6 . O3 . 1.260(2) yes
C6 . O4 . 1.260(2) yes
C6 . Cu1 . 2.8735(18) yes
C7 . C8 . 1.529(3) yes
C7 . C9 . 1.532(3) yes
C7 . C10 . 1.531(3) yes
C8 . H293 . 0.969 no
C8 . H292 . 0.985 no
C8 . H291 . 0.960 no
C9 . H301 . 0.974 no
C9 . H302 . 0.973 no
C9 . H303 . 0.974 no
C10 . H313 . 0.970 no
C10 . H312 . 0.964 no
C10 . H311 . 0.988 no
C11 . C12 . 1.530(2) yes
C11 . O5 . 1.260(2) yes
C11 . O6 . 1.262(2) yes
C11 . Cu5 . 2.8422(18) yes
C12 . C13 . 1.531(3) yes
C12 . C14 . 1.535(3) yes
C12 . C15 . 1.522(3) yes
C13 . H643 . 0.972 no
C13 . H642 . 0.983 no
C13 . H641 . 0.984 no
C14 . H651 . 0.960 no
C14 . H652 . 0.983 no
C14 . H653 . 0.978 no
C15 . H663 . 0.987 no
C15 . H662 . 0.978 no
C15 . H661 . 0.972 no
C16 . C17 . 1.531(2) yes
C16 . O7 . 1.259(2) yes
C16 . O8 . 1.262(2) yes
C17 . C18 . 1.536(3) yes
C17 . C19 . 1.536(3) yes
C17 . C20 . 1.529(3) yes
C18 . H593 . 0.961 no
C18 . H592 . 0.978 no
C18 . H591 . 0.969 no
C19 . H571 . 0.972 no
C19 . H572 . 0.977 no
C19 . H573 . 0.976 no
C20 . H581 . 0.979 no
C20 . H582 . 0.976 no
C20 . H583 . 0.991 no
C21 . C22 . 1.532(2) yes
C21 . O9 . 1.258(2) yes
C21 . O10 . 1.254(2) yes
C21 . Cu4 . 2.8558(18) yes
C22 . C23 . 1.525(3) yes
C22 . C24 . 1.529(3) yes
C22 . C25 . 1.522(3) yes
C23 . H441 . 0.963 no
C23 . H442 . 0.973 no
C23 . H443 . 0.990 no
C24 . H433 . 0.958 no
C24 . H432 . 0.978 no
C24 . H431 . 0.977 no
C25 . H453 . 0.965 no
C25 . H452 . 0.980 no
C25 . H451 . 0.977 no
C26 . C27 . 1.530(3) yes
C26 . O11 . 1.254(2) yes
C26 . O12 . 1.254(2) yes
C26 . Cu3 . 2.8781(19) yes
C27 . C28 . 1.531(3) yes
C27 . C29 . 1.535(3) yes
C27 . C30 . 1.524(3) yes
C28 . H513 . 0.975 no
C28 . H512 . 0.988 no
C28 . H511 . 0.976 no
C29 . H523 . 0.955 no
C29 . H522 . 0.972 no
C29 . H521 . 0.972 no
C30 . H501 . 0.970 no
C30 . H502 . 0.971 no
C30 . H503 . 0.975 no
C31 . C32 . 1.516(3) yes
C31 . O13 . 1.422(2) yes
C31 . H161 . 0.998 no
C31 . H162 . 0.993 no
C32 . H173 . 0.967 no
C32 . H172 . 0.963 no
C32 . H171 . 0.982 no
C33 . C34 . 1.510(3) yes
C33 . O14 . 1.422(2) yes
C33 . H131 . 0.994 no
C33 . H132 . 0.973 no
C34 . H143 . 0.970 no
C34 . H142 . 0.963 no
C34 . H141 . 0.983 no
C35 . C36 . 1.495(3) yes
C35 . O15 . 1.419(2) yes
C35 . H231 . 0.984 no
C35 . H232 . 0.995 no
C36 . H241 . 0.974 no
C36 . H242 . 0.987 no
C36 . H243 . 0.993 no
C37 . C38 . 1.507(3) yes
C37 . O16 . 1.423(2) yes
C37 . H201 . 0.988 no
C37 . H202 . 0.980 no
C38 . H211 . 0.982 no
C38 . H212 . 0.984 no
C38 . H213 . 0.968 no
C39 . C40 . 1.509(3) yes
C39 . O17 . 1.424(2) yes
C39 . H51 . 1.009 no
C39 . H52 . 0.980 no
C40 . H63 . 0.964 no
C40 . H62 . 0.964 no
C40 . H61 . 0.993 no
C41 . C42 . 1.511(3) yes
C41 . O18 . 1.420(2) yes
C41 . H81 . 1.004 no
C41 . H82 . 0.974 no
C42 . H93 . 0.974 no
C42 . H92 . 0.968 no
C42 . H91 . 0.962 no
C43 . C44 . 1.375(5) yes
C43 . C48 . 1.376(5) yes
C43 . H691 . 0.956 no
C44 . C45 . 1.397(4) yes
C44 . H681 . 0.951 no
C45 . C46 . 1.387(4) yes
C45 . H671 . 0.953 no
C46 . C47 . 1.388(3) yes
C46 . C49 . 1.501(4) yes
C47 . C48 . 1.385(4) yes
C47 . H711 . 0.949 no
C48 . H701 . 0.952 no
C49 . H731 . 0.937 no
C49 . H732 . 0.977 no
C49 . H733 . 0.966 no
O1 . Cu2 . 1.9284(14) yes
O2 . Cu1 . 1.9273(13) yes
O3 . Cu2 . 1.9192(14) yes
O4 . Cu1 . 1.9266(14) yes
O5 . Cu5 . 1.9242(13) yes
O6 . Cu6 . 1.9286(13) yes
O7 . Cu5 . 1.9337(13) yes
O8 . Cu6 . 1.9229(13) yes
O9 . Cu3 . 1.9247(14) yes
O10 . Cu4 . 1.9206(14) yes
O11 . Cu4 . 1.9294(14) yes
O12 . Cu3 . 1.9194(14) yes
O13 . Cu2 . 1.9104(13) yes
O13 . Cu3 . 1.9046(13) yes
O14 . Cu2 . 1.8997(13) yes
O14 . Cu3 . 1.9100(13) yes
O15 . Cu1 . 1.9064(13) yes
O15 . Cu6 . 1.9031(13) yes
O16 . Cu1 . 1.9061(13) yes
O16 . Cu6 . 1.9147(13) yes
O17 . Cu4 . 1.9065(13) yes
O17 . Cu5 . 1.9018(13) yes
O18 . Cu4 . 1.9067(13) yes
O18 . Cu5 . 1.9082(13) yes
Cu1 . Cu2 . 3.0075(4) yes
Cu1 . Cu6 . 2.9838(4) yes
Cu2 . Cu3 . 2.9683(4) yes
Cu4 . Cu5 . 2.9761(4) yes
Cu5 . Cu6 . 3.0828(4) yes
