#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:39:17 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281317 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/10/7131066.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_7131066
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         'C126.00 H276 Cu31 N2 O84.00'
_chemical_formula_sum            'C126 H276 Cu31 N2 O84'
_chemical_formula_weight         5133.48
_chemical_melting_point          ?
_chemical_name_systematic        Cu31O12(OH)18(O2CtBu)18(NO3)2(iPrOH)6.6(iPrOH)
_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             2022-08-08
_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                 90.3848(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.2171(6)
_cell_length_b                   19.0958(6)
_cell_length_c                   26.9688(8)
_cell_measurement_reflns_used    136078
_cell_measurement_temperature    180
_cell_measurement_theta_max      134
_cell_measurement_theta_min      6
_cell_volume                     9896.4(5)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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      180
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.125
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            130526
_diffrn_reflns_theta_full        67.167
_diffrn_reflns_theta_max         67.167
_diffrn_reflns_theta_min         2.814
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.183
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5234
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.71
_refine_diff_density_min         -1.42
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1420
_refine_ls_number_reflns         17551
_refine_ls_number_restraints     1952
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.0035298
_refine_ls_shift/su_mean         0.0001688
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2273
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2273
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                13221
_reflns_number_total             17637
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.14
_oxford_diffrn_Wilson_scale      3974.32
_oxford_refine_ls_r_factor_ref   0.1166
_oxford_refine_ls_scale          0.025276(2)
_oxford_reflns_number_all        17551
_oxford_structure_analysis_title 'SP_B1_0108 in P2(1)/n'
_cod_data_source_file            d2cc05478g2.cif
_cod_data_source_block           'global_CCDC2'
_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_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C126.00 H276 Cu31 N2 O84.00'
_cod_database_code               7131066
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
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
C13 C 0.3659(7) 0.1554(5) 0.3906(4) 0.0360 1.0000 Uani . . . . . .
C14 C 0.3511(9) 0.0844(6) 0.3640(5) 0.0572 1.0000 Uani . . . . . .
C15 C 0.3702(14) 0.0242(8) 0.3998(7) 0.0954 1.0000 Uani . . . . . .
C16 C 0.2755(11) 0.0780(12) 0.3586(9) 0.1050 1.0000 Uani . . . . . .
C17 C 0.3857(12) 0.0796(9) 0.3145(6) 0.0868 1.0000 Uani . . . . . .
C18 C 0.1862(5) 0.2538(7) 0.4858(5) 0.0615 1.0000 Uani D . . . . .
C19 C 0.1141(4) 0.2151(5) 0.4878(4) 0.0696 1.0000 Uani D . . . . .
C23 C 0.2906(5) 0.3794(5) 0.3606(3) 0.0386 1.0000 Uani D . . . . .
C24 C 0.2363(4) 0.3578(4) 0.3208(3) 0.0475 1.0000 Uani D . . . . .
C28 C 0.4849(7) 0.4655(6) 0.2182(3) 0.0501 1.0000 Uani D . . . . .
C29 C 0.4655(5) 0.4586(5) 0.1624(3) 0.0605 1.0000 Uani D . . . . .
C36 C 0.7252(6) 0.4868(6) 0.2683(4) 0.0519 1.0000 Uani D . . . . .
C37 C 0.7787(5) 0.4779(4) 0.2259(3) 0.0577 1.0000 Uani D . . . . .
C41 C 0.5903(5) 0.3161(6) 0.3364(4) 0.0300 1.0000 Uani . . . . . .
C42 C 0.6099(7) 0.2671(7) 0.2947(5) 0.0435 1.0000 Uani . . . . . .
C43 C 0.5713(10) 0.1978(9) 0.3004(9) 0.1040 1.0000 Uani . . . . . .
C44 C 0.6883(7) 0.2543(9) 0.2962(6) 0.0611 1.0000 Uani . . . . . .
C45 C 0.5873(9) 0.2988(12) 0.2448(5) 0.0797 1.0000 Uani . . . . . .
C46 C 0.7679(6) 0.2110(5) 0.4820(4) 0.0470 1.0000 Uani D . . . . .
C47 C 0.8143(4) 0.1465(4) 0.4714(3) 0.0562 1.0000 Uani D . . . . .
C57 C 0.6611(8) 0.4083(8) 0.7270(5) 0.0524 1.0000 Uani . . . . . .
C58 C 0.6089(9) 0.3567(9) 0.7456(6) 0.0669 1.0000 Uani . . . . . .
C59 C 0.7291(8) 0.3737(9) 0.7204(6) 0.0608 1.0000 Uani . . . . . .
C60 C 0.8368(6) 0.3623(6) 0.6176(4) 0.0345 1.0000 Uani . . . . . .
C61 C 0.9049(7) 0.3454(7) 0.6445(5) 0.0492 1.0000 Uani . . . . . .
C62 C 0.8900(8) 0.2892(9) 0.6854(6) 0.0630 1.0000 Uani . . . . . .
C63 C 0.9528(9) 0.3168(12) 0.6083(8) 0.0923 1.0000 Uani . . . . . .
C64 C 0.9350(8) 0.4099(9) 0.6697(7) 0.0770 1.0000 Uani . . . . . .
C65 C 0.8005(4) 0.4543(6) 0.4639(4) 0.0446 1.0000 Uani D . . . . .
C66 C 0.8775(4) 0.4455(5) 0.4526(3) 0.0516 1.0000 Uani D . . . . .
N1 N 0.4835(5) 0.3003(4) 0.6037(3) 0.0554 1.0000 Uani D . . . . .
C73 C 0.2155(9) 0.3324(8) 0.6234(6) 0.0643 1.0000 Uani . . . . . .
C74 C 0.2434(11) 0.2624(10) 0.6330(8) 0.0886 1.0000 Uani . . . . . .
C75 C 0.1935(12) 0.3651(10) 0.6678(7) 0.0980 1.0000 Uani . . . . . .
O1 O 0.6827(4) 0.5308(3) 0.5380(3) 0.0259 1.0000 Uani . . . . . .
O2 O 0.5477(4) 0.4755(4) 0.5648(3) 0.0287 1.0000 Uani . . . . . .
O3 O 0.4154(4) 0.4470(5) 0.5410(3) 0.0444 1.0000 Uani . . . . . .
O4 O 0.4589(4) 0.3906(3) 0.3890(2) 0.0245 1.0000 Uani . . . . . .
O5 O 0.8058(5) 0.5527(5) 0.5641(4) 0.0618 1.0000 Uani . . . . . .
O6 O 0.6776(4) 0.3964(4) 0.5810(2) 0.0271 1.0000 Uani . . . . . .
O7 O 0.6457(4) 0.3169(4) 0.5070(2) 0.0258 1.0000 Uani . . . . . .
O8 O 0.7390(5) 0.3624(5) 0.3850(3) 0.0526 1.0000 Uani . . . . . .
O9 O 0.6410(3) 0.4186(3) 0.4298(2) 0.0238 1.0000 Uani . . . . . .
O10 O 0.6257(4) 0.5287(4) 0.3593(3) 0.0287 1.0000 Uani . . . . . .
O11 O 0.4350(5) 0.3175(5) 0.3144(3) 0.0499 1.0000 Uani . . . . . .
O12 O 0.4281(3) 0.2814(3) 0.4563(2) 0.0231 1.0000 Uani . . . . . .
O13 O 0.3292(4) 0.3351(4) 0.5076(3) 0.0277 1.0000 Uani . . . . . .
O14 O 0.4801(4) 0.6047(4) 0.5139(3) 0.0321 1.0000 Uani . . . . . .
O19 O 0.8214(4) 0.4260(4) 0.6110(3) 0.0418 1.0000 Uani . . . . . .
O20 O 0.8015(4) 0.3118(4) 0.6013(3) 0.0392 1.0000 Uani . . . . . .
O21 O 0.7625(5) 0.2266(4) 0.5272(3) 0.0449 1.0000 Uani . . . . . .
O22 O 0.7457(4) 0.2465(4) 0.4462(3) 0.0408 1.0000 Uani . . . . . .
O23 O 0.7722(5) 0.4133(6) 0.4934(3) 0.0615 1.0000 Uani . . . . . .
O24 O 0.2337(5) 0.4959(5) 0.5553(4) 0.0581 1.0000 Uani . . . . . .
O25 O 0.7394(4) 0.4574(4) 0.3083(3) 0.0398 1.0000 Uani . . . . . .
O26 O 0.6687(4) 0.5165(5) 0.2565(3) 0.0434 1.0000 Uani . . . . . .
O27 O 0.5358(5) 0.5042(5) 0.2297(3) 0.0450 1.0000 Uani . . . . . .
O28 O 0.4507(5) 0.4292(4) 0.2485(3) 0.0413 1.0000 Uani . . . . . .
O29 O 0.4983(4) 0.5097(4) 0.3326(2) 0.0268 1.0000 Uani . . . . . .
O30 O 0.6802(4) 0.5620(4) 0.6432(3) 0.0404 1.0000 Uani . . . . . .
O31 O 0.3045(5) 0.3362(5) 0.3945(3) 0.0451 1.0000 Uani . . . . . .
O32 O 0.1843(4) 0.3198(4) 0.4821(4) 0.0467 1.0000 Uani . . . . . .
O33 O 0.2392(4) 0.2169(5) 0.4850(4) 0.0508 1.0000 Uani . . . . . .
O34 O 0.4006(5) 0.1992(4) 0.3667(3) 0.0397 1.0000 Uani . . . . . .
O35 O 0.3417(5) 0.1608(4) 0.4328(3) 0.0410 1.0000 Uani . . . . . .
O37 O 0.5872(5) 0.3800(4) 0.3278(4) 0.0550 1.0000 Uani . . . . . .
O38 O 0.5777(5) 0.2930(6) 0.3779(3) 0.0553 1.0000 Uani . . . . . .
O39 O 0.5609(5) 0.2138(3) 0.4610(3) 0.0439 1.0000 Uani D . . . . .
O40 O 0.2708(5) 0.3740(5) 0.6006(3) 0.0493 1.0000 Uani . . . . . .
O41 O 0.6373(5) 0.4373(4) 0.6812(3) 0.0427 1.0000 Uani . . . . . .
Cu1 Cu 0.33552(8) 0.24302(8) 0.47418(6) 0.0300 1.0000 Uani . . . . . .
Cu2 Cu 0.42724(7) 0.36572(7) 0.50138(5) 0.0214 1.0000 Uani . . . . . .
Cu3 Cu 0.46253(7) 0.46544(7) 0.60139(5) 0.0225 1.0000 Uani . . . . . .
Cu4 Cu 0.42510(8) 0.29540(7) 0.38291(5) 0.0264 1.0000 Uani . . . . . .
Cu5 Cu 0.5000 0.5000 0.5000 0.0163 1.0000 Uani S . . . . .
Cu6 Cu 0.59125(7) 0.39395(7) 0.53714(5) 0.0226 1.0000 Uani . . . . . .
Cu7 Cu 0.60980(7) 0.54916(7) 0.58362(5) 0.0241 1.0000 Uani . . . . . .
Cu8 Cu 0.46492(8) 0.41323(8) 0.31901(5) 0.0264 1.0000 Uani . . . . . .
Cu9 Cu 0.54859(7) 0.38714(8) 0.41917(5) 0.0244 1.0000 Uani . . . . . .
Cu10 Cu 0.58227(8) 0.52195(8) 0.29211(5) 0.0304 1.0000 Uani . . . . . .
Cu11 Cu 0.68378(8) 0.44183(8) 0.36671(5) 0.0276 1.0000 Uani . . . . . .
Cu12 Cu 0.69604(8) 0.33530(8) 0.44445(5) 0.0275 1.0000 Uani . . . . . .
Cu13 Cu 0.33758(7) 0.50617(8) 0.52634(5) 0.0254 1.0000 Uani . . . . . .
Cu14 Cu 0.72062(8) 0.30838(8) 0.55791(6) 0.0296 1.0000 Uani . . . . . .
Cu15 Cu 0.25668(8) 0.38805(8) 0.47088(6) 0.0289 1.0000 Uani . . . . . .
Cu16 Cu 0.74892(8) 0.47131(8) 0.57194(6) 0.0291 1.0000 Uani . . . . . .
C680 C 0.9089(7) 0.5172(6) 0.4431(9) 0.0542 0.4336 Uani D . . 1 1 .
C681 C 0.9193(6) 0.4910(9) 0.4879(6) 0.0573 0.5664 Uani D . . 1 2 .
C690 C 0.8849(7) 0.3997(11) 0.4070(6) 0.0581 0.4336 Uani D . . 1 1 .
C691 C 0.8903(7) 0.4679(10) 0.3995(4) 0.0598 0.5664 Uani D . . 1 2 .
C670 C 0.9130(6) 0.4112(11) 0.4968(5) 0.0558 0.4336 Uani D . . 1 1 .
C671 C 0.8971(7) 0.3691(6) 0.4594(7) 0.0589 0.5664 Uani D . . 1 2 .
C490 C 0.8843(6) 0.1596(9) 0.4931(10) 0.0585 0.4003 Uani D . . 2 2 .
C491 C 0.8868(5) 0.1708(8) 0.4650(8) 0.0663 0.5997 Uani D . . 2 1 .
C480 C 0.7886(8) 0.1121(8) 0.4254(5) 0.0516 0.5997 Uani D . . 2 1 .
C481 C 0.8190(13) 0.1372(11) 0.4170(4) 0.0626 0.4003 Uani D . . 2 2 .
C500 C 0.7819(10) 0.0842(6) 0.4947(9) 0.0582 0.4003 Uani D . . 2 2 .
C501 C 0.8096(10) 0.0979(7) 0.5142(5) 0.0653 0.5997 Uani D . . 2 1 .
C540 C 0.6674(18) 0.1724(13) 0.6334(11) 0.0677 0.4240 Uani D . . 3 2 .
C541 C 0.6615(12) 0.1988(9) 0.6517(7) 0.0572 0.5760 Uani D . . 3 1 .
C550 C 0.7195(12) 0.1556(15) 0.6391(13) 0.0582 0.5760 Uani D . . 3 1 .
C551 C 0.7399(17) 0.161(3) 0.643(2) 0.0724 0.4240 Uani D . . 3 2 .
C560 C 0.5963(13) 0.1714(15) 0.6686(13) 0.0611 0.5760 Uani D . . 3 1 .
C561 C 0.614(2) 0.156(2) 0.6686(17) 0.0665 0.4240 Uani D . . 3 2 .
O150 O 0.655(3) 0.2398(19) 0.6109(17) 0.0647 0.4240 Uani D . . 3 2 .
O151 O 0.6510(19) 0.2531(12) 0.6154(12) 0.0510 0.5760 Uani D . . 3 1 .
C250 C 0.2382(12) 0.2790(5) 0.3155(9) 0.0497 0.2975 Uani D . . 4 2 .
C251 C 0.2732(6) 0.3165(7) 0.2810(4) 0.0524 0.7025 Uani D . . 4 1 .
C270 C 0.2045(7) 0.4235(6) 0.2993(5) 0.0526 0.7025 Uani D . . 4 1 .
C271 C 0.2555(11) 0.3927(13) 0.2724(4) 0.0521 0.2975 Uani D . . 4 2 .
C260 C 0.1813(6) 0.3134(7) 0.3454(5) 0.0552 0.7025 Uani D . . 4 1 .
C261 C 0.1654(5) 0.3818(14) 0.3377(7) 0.0469 0.2975 Uani D . . 4 2 .
C320 C 0.4703(11) 0.5284(7) 0.1398(5) 0.0688 0.6261 Uani D . . 5 1 .
C321 C 0.5145(12) 0.5013(14) 0.1339(4) 0.0644 0.3739 Uani D . . 5 2 .
C310 C 0.3942(7) 0.4313(10) 0.1589(5) 0.0625 0.6261 Uani D . . 5 1 .
C311 C 0.3941(8) 0.4839(16) 0.1557(5) 0.0646 0.3739 Uani D . . 5 2 .
C300 C 0.4710(16) 0.3845(6) 0.1486(5) 0.0659 0.3739 Uani D . . 5 2 .
C301 C 0.5149(9) 0.4101(10) 0.1395(5) 0.0699 0.6261 Uani D . . 5 1 .
C210 C 0.0803(8) 0.2206(12) 0.4386(6) 0.0772 0.5737 Uani D . . 6 2 .
C211 C 0.1088(10) 0.1676(13) 0.4448(8) 0.0723 0.4263 Uani D . . 6 1 .
C220 C 0.0581(6) 0.2681(8) 0.4859(12) 0.0723 0.4263 Uani D . . 6 1 .
C221 C 0.0709(7) 0.2490(10) 0.5260(7) 0.0729 0.5737 Uani D . . 6 2 .
C200 C 0.1107(10) 0.1750(13) 0.5345(7) 0.0742 0.4263 Uani D . . 6 1 .
C201 C 0.1266(8) 0.1409(6) 0.5007(9) 0.0762 0.5737 Uani D . . 6 2 .
C390 C 0.8457(7) 0.4476(13) 0.2483(5) 0.0605 0.4307 Uani D . . 7 2 .
C391 C 0.8519(5) 0.4846(11) 0.2484(5) 0.0617 0.5693 Uani D . . 7 1 .
C400 C 0.7654(9) 0.5356(8) 0.1875(5) 0.0624 0.5693 Uani D . . 7 1 .
C401 C 0.7921(11) 0.5501(6) 0.2031(7) 0.0576 0.4307 Uani D . . 7 2 .
C380 C 0.7476(9) 0.4278(11) 0.1874(6) 0.0633 0.4307 Uani D . . 7 2 .
C381 C 0.7681(9) 0.4053(7) 0.2029(6) 0.0618 0.5693 Uani D . . 7 1 .
C350 C 0.561(2) 0.7610(14) 0.2541(16) 0.1014 0.5386 Uani D . . 8 2 .
C351 C 0.600(2) 0.7603(11) 0.2583(14) 0.0709 0.4614 Uani D . . 8 1 .
C340 C 0.586(2) 0.670(2) 0.1952(12) 0.0999 0.5386 Uani D . . 8 2 .
C341 C 0.616(2) 0.6632(16) 0.2022(12) 0.0641 0.4614 Uani D . . 8 1 .
C330 C 0.5927(14) 0.6952(14) 0.2444(11) 0.0979 0.5386 Uani D . . 8 2 .
C331 C 0.6149(12) 0.6878(11) 0.2519(11) 0.0627 0.4614 Uani D . . 8 1 .
O180 O 0.576(3) 0.6414(17) 0.2823(14) 0.0882 0.5386 Uani D . . 8 2 .
O181 O 0.573(2) 0.6422(13) 0.2849(13) 0.0539 0.4614 Uani D . . 8 1 .
O170 O 0.3882(17) 0.1798(13) 0.5390(13) 0.0472 0.4528 Uani D . . 9 1 .
O171 O 0.3715(17) 0.1866(11) 0.5421(13) 0.0631 0.5472 Uani D . . 9 2 .
C100 C 0.3595(12) 0.1240(9) 0.5688(8) 0.0644 0.5472 Uani D . . 9 2 .
C101 C 0.3794(12) 0.1092(10) 0.5537(8) 0.0530 0.4528 Uani D . . 9 1 .
C110 C 0.414(2) 0.1089(17) 0.6058(12) 0.0689 0.5472 Uani D . . 9 2 .
C111 C 0.419(2) 0.0912(17) 0.5987(13) 0.0526 0.4528 Uani D . . 9 1 .
C120 C 0.3081(14) 0.0837(15) 0.5467(13) 0.0542 0.4528 Uani D . . 9 1 .
C121 C 0.3306(16) 0.0676(11) 0.5379(11) 0.0675 0.5472 Uani D . . 9 2 .
H151 H 0.3594 -0.0205 0.3833 0.1429 1.0000 Uiso R . . . . .
H152 H 0.4200 0.0273 0.4078 0.1430 1.0000 Uiso R . . . . .
H153 H 0.3423 0.0291 0.4301 0.1430 1.0000 Uiso R . . . . .
H162 H 0.2640 0.0303 0.3515 0.1580 1.0000 Uiso R . . . . .
H163 H 0.2540 0.0917 0.3890 0.1579 1.0000 Uiso R . . . . .
H161 H 0.2597 0.1076 0.3321 0.1580 1.0000 Uiso R . . . . .
H171 H 0.3789 0.0337 0.3011 0.1301 1.0000 Uiso R . . . . .
H173 H 0.4346 0.0886 0.3186 0.1300 1.0000 Uiso R . . . . .
H172 H 0.3655 0.1136 0.2925 0.1300 1.0000 Uiso R . . . . .
H432 H 0.5605 0.1793 0.2681 0.1590 1.0000 Uiso R . . . . .
H431 H 0.5999 0.1652 0.3183 0.1590 1.0000 Uiso R . . . . .
H433 H 0.5289 0.2056 0.3181 0.1589 1.0000 Uiso R . . . . .
H441 H 0.7018 0.2269 0.2680 0.0910 1.0000 Uiso R . . . . .
H443 H 0.7121 0.2986 0.2959 0.0909 1.0000 Uiso R . . . . .
H442 H 0.6996 0.2294 0.3263 0.0910 1.0000 Uiso R . . . . .
H452 H 0.5853 0.2625 0.2202 0.1210 1.0000 Uiso R . . . . .
H451 H 0.6204 0.3340 0.2349 0.1210 1.0000 Uiso R . . . . .
H453 H 0.5420 0.3196 0.2481 0.1210 1.0000 Uiso R . . . . .
H571 H 0.6668 0.4459 0.7513 0.0610 1.0000 Uiso R . . . . .
H581 H 0.5648 0.3795 0.7494 0.1000 1.0000 Uiso R . . . . .
H583 H 0.6244 0.3390 0.7772 0.0999 1.0000 Uiso R . . . . .
H582 H 0.6044 0.3188 0.7225 0.1000 1.0000 Uiso R . . . . .
H592 H 0.7604 0.4046 0.7030 0.0910 1.0000 Uiso R . . . . .
H591 H 0.7484 0.3619 0.7522 0.0910 1.0000 Uiso R . . . . .
H593 H 0.7223 0.3317 0.7014 0.0909 1.0000 Uiso R . . . . .
H623 H 0.9325 0.2773 0.7019 0.0950 1.0000 Uiso R . . . . .
H621 H 0.8578 0.3069 0.7090 0.0949 1.0000 Uiso R . . . . .
H622 H 0.8711 0.2479 0.6699 0.0950 1.0000 Uiso R . . . . .
H631 H 0.9931 0.2990 0.6251 0.1390 1.0000 Uiso R . . . . .
H632 H 0.9665 0.3536 0.5862 0.1390 1.0000 Uiso R . . . . .
H633 H 0.9309 0.2800 0.5900 0.1390 1.0000 Uiso R . . . . .
H643 H 0.9780 0.3984 0.6859 0.1121 1.0000 Uiso R . . . . .
H641 H 0.9026 0.4274 0.6938 0.1119 1.0000 Uiso R . . . . .
H642 H 0.9432 0.4455 0.6456 0.1120 1.0000 Uiso R . . . . .
H731 H 0.1758 0.3288 0.6008 0.0790 1.0000 Uiso R . . . . .
H741 H 0.2451 0.2369 0.6024 0.1310 1.0000 Uiso R . . . . .
H743 H 0.2894 0.2664 0.6467 0.1310 1.0000 Uiso R . . . . .
H742 H 0.2143 0.2381 0.6559 0.1310 1.0000 Uiso R . . . . .
H752 H 0.1834 0.4134 0.6613 0.1469 1.0000 Uiso R . . . . .
H751 H 0.2303 0.3618 0.6918 0.1470 1.0000 Uiso R . . . . .
H753 H 0.1528 0.3419 0.6799 0.1469 1.0000 Uiso R . . . . .
H6801 H 0.9488 0.5255 0.4765 0.0800 0.4336 Uiso R . . 1 1 .
H6802 H 0.8609 0.5557 0.4446 0.0800 0.4336 Uiso R . . 1 1 .
H6803 H 0.9356 0.5131 0.4037 0.0800 0.4336 Uiso R . . 1 1 .
H6813 H 0.9660 0.4974 0.4754 0.0850 0.5664 Uiso R . . 1 2 .
H6811 H 0.9215 0.4677 0.5200 0.0849 0.5664 Uiso R . . 1 2 .
H6812 H 0.8961 0.5361 0.4911 0.0849 0.5664 Uiso R . . 1 2 .
H6901 H 0.9261 0.4130 0.3894 0.0850 0.4336 Uiso R . . 1 1 .
H6902 H 0.8884 0.3515 0.4165 0.0850 0.4336 Uiso R . . 1 1 .
H6903 H 0.8449 0.4059 0.3858 0.0850 0.4336 Uiso R . . 1 1 .
H6912 H 0.9392 0.4651 0.3923 0.0889 0.5664 Uiso R . . 1 2 .
H6913 H 0.8748 0.5151 0.3948 0.0890 0.5664 Uiso R . . 1 2 .
H6911 H 0.8650 0.4377 0.3774 0.0890 0.5664 Uiso R . . 1 2 .
H6701 H 0.9626 0.4165 0.4939 0.0830 0.4336 Uiso R . . 1 1 .
H6702 H 0.8975 0.4330 0.5270 0.0829 0.4336 Uiso R . . 1 1 .
H6703 H 0.9012 0.3621 0.4971 0.0830 0.4336 Uiso R . . 1 1 .
H6712 H 0.9433 0.3660 0.4733 0.0879 0.5664 Uiso R . . 1 2 .
H6713 H 0.8648 0.3470 0.4815 0.0879 0.5664 Uiso R . . 1 2 .
H6711 H 0.8959 0.3461 0.4278 0.0880 0.5664 Uiso R . . 1 2 .
H4901 H 0.9084 0.1161 0.4978 0.0880 0.4003 Uiso R . . 2 2 .
H4903 H 0.8798 0.1825 0.5245 0.0879 0.4003 Uiso R . . 2 2 .
H4902 H 0.9103 0.1889 0.4710 0.0881 0.4003 Uiso R . . 2 2 .
H4912 H 0.9144 0.1336 0.4514 0.0970 0.5997 Uiso R . . 2 1 .
H4911 H 0.9054 0.1846 0.4969 0.0970 0.5997 Uiso R . . 2 1 .
H4913 H 0.8865 0.2099 0.4427 0.0969 0.5997 Uiso R . . 2 1 .
H4801 H 0.8032 0.0641 0.4250 0.0770 0.5997 Uiso R . . 2 1 .
H4802 H 0.8068 0.1356 0.3969 0.0770 0.5997 Uiso R . . 2 1 .
H4803 H 0.7387 0.1140 0.4242 0.0770 0.5997 Uiso R . . 2 1 .
H4812 H 0.8466 0.0926 0.4107 0.0950 0.4003 Uiso R . . 2 2 .
H4813 H 0.8435 0.1798 0.4028 0.0950 0.4003 Uiso R . . 2 2 .
H4811 H 0.7693 0.1329 0.4038 0.0949 0.4003 Uiso R . . 2 2 .
H5001 H 0.8212 0.0421 0.4924 0.0880 0.4003 Uiso R . . 2 2 .
H5003 H 0.7708 0.0996 0.5331 0.0881 0.4003 Uiso R . . 2 2 .
H5002 H 0.7342 0.0725 0.4729 0.0880 0.4003 Uiso R . . 2 2 .
H5012 H 0.8550 0.0789 0.5209 0.0970 0.5997 Uiso R . . 2 1 .
H5011 H 0.7937 0.1229 0.5429 0.0970 0.5997 Uiso R . . 2 1 .
H5013 H 0.7779 0.0604 0.5070 0.0970 0.5997 Uiso R . . 2 1 .
H5501 H 0.7596 0.1844 0.6335 0.0950 0.5760 Uiso R . . 3 1 .
H5503 H 0.7293 0.1233 0.6654 0.0949 0.5760 Uiso R . . 3 1 .
H5502 H 0.7085 0.1302 0.6094 0.0950 0.5760 Uiso R . . 3 1 .
H5512 H 0.7639 0.1603 0.6116 0.0980 0.4240 Uiso R . . 3 2 .
H5511 H 0.7579 0.1986 0.6626 0.0980 0.4240 Uiso R . . 3 2 .
H5513 H 0.7468 0.1175 0.6595 0.0979 0.4240 Uiso R . . 3 2 .
H5603 H 0.5695 0.2084 0.6830 0.1000 0.5760 Uiso R . . 3 1 .
H5601 H 0.6044 0.1355 0.6929 0.1000 0.5760 Uiso R . . 3 1 .
H5602 H 0.5710 0.1519 0.6411 0.1001 0.5760 Uiso R . . 3 1 .
H5611 H 0.5696 0.1519 0.6512 0.0910 0.4240 Uiso R . . 3 2 .
H5612 H 0.6119 0.1942 0.6932 0.0910 0.4240 Uiso R . . 3 2 .
H5613 H 0.6264 0.1119 0.6849 0.0910 0.4240 Uiso R . . 3 2 .
H2512 H 0.2398 0.2890 0.2630 0.0790 0.7025 Uiso R . . 4 1 .
H2513 H 0.2960 0.3484 0.2587 0.0789 0.7025 Uiso R . . 4 1 .
H2511 H 0.3073 0.2864 0.2960 0.0791 0.7025 Uiso R . . 4 1 .
H2701 H 0.1607 0.4126 0.2837 0.0790 0.7025 Uiso R . . 4 1 .
H2703 H 0.1967 0.4568 0.3252 0.0790 0.7025 Uiso R . . 4 1 .
H2702 H 0.2353 0.4435 0.2752 0.0790 0.7025 Uiso R . . 4 1 .
H2712 H 0.2221 0.3804 0.2472 0.0790 0.2975 Uiso R . . 4 2 .
H2711 H 0.2564 0.4427 0.2763 0.0790 0.2975 Uiso R . . 4 2 .
H2713 H 0.3007 0.3765 0.2627 0.0790 0.2975 Uiso R . . 4 2 .
H2601 H 0.1563 0.2877 0.3205 0.0840 0.7025 Uiso R . . 4 1 .
H2603 H 0.1495 0.3427 0.3636 0.0840 0.7025 Uiso R . . 4 1 .
H2602 H 0.2035 0.2811 0.3677 0.0839 0.7025 Uiso R . . 4 1 .
H2612 H 0.1292 0.3599 0.3152 0.0710 0.2975 Uiso R . . 4 2 .
H2611 H 0.1647 0.4346 0.3347 0.0710 0.2975 Uiso R . . 4 2 .
H2613 H 0.1584 0.3664 0.3733 0.0710 0.2975 Uiso R . . 4 2 .
H3203 H 0.4922 0.5249 0.1080 0.1030 0.6261 Uiso R . . 5 1 .
H3201 H 0.4969 0.5587 0.1610 0.1030 0.6261 Uiso R . . 5 1 .
H3202 H 0.4241 0.5467 0.1358 0.1029 0.6261 Uiso R . . 5 1 .
H3211 H 0.5120 0.4877 0.0993 0.0980 0.3739 Uiso R . . 5 2 .
H3212 H 0.5017 0.5501 0.1374 0.0980 0.3739 Uiso R . . 5 2 .
H3213 H 0.5613 0.4939 0.1465 0.0980 0.3739 Uiso R . . 5 2 .
H3101 H 0.3855 0.4155 0.1256 0.0950 0.6261 Uiso R . . 5 1 .
H3103 H 0.3615 0.4673 0.1673 0.0950 0.6261 Uiso R . . 5 1 .
H3102 H 0.3892 0.3925 0.1814 0.0950 0.6261 Uiso R . . 5 1 .
H3112 H 0.3673 0.4490 0.1385 0.0970 0.3739 Uiso R . . 5 2 .
H3111 H 0.3943 0.5265 0.1367 0.0970 0.3739 Uiso R . . 5 2 .
H3113 H 0.3738 0.4926 0.1876 0.0970 0.3739 Uiso R . . 5 2 .
H3003 H 0.4433 0.3804 0.1097 0.1000 0.3739 Uiso R . . 5 2 .
H3001 H 0.5315 0.3736 0.1469 0.1000 0.3739 Uiso R . . 5 2 .
H3002 H 0.4424 0.3538 0.1803 0.1000 0.3739 Uiso R . . 5 2 .
H3011 H 0.5018 0.4024 0.1054 0.1050 0.6261 Uiso R . . 5 1 .
H3012 H 0.5605 0.4307 0.1410 0.1051 0.6261 Uiso R . . 5 1 .
H3013 H 0.5153 0.3662 0.1569 0.1049 0.6261 Uiso R . . 5 1 .
H2103 H 0.0332 0.2035 0.4411 0.1160 0.5737 Uiso R . . 6 2 .
H2101 H 0.0794 0.2690 0.4284 0.1160 0.5737 Uiso R . . 6 2 .
H2102 H 0.1054 0.1933 0.4148 0.1160 0.5737 Uiso R . . 6 2 .
H2111 H 0.0607 0.1574 0.4385 0.1080 0.4263 Uiso R . . 6 1 .
H2112 H 0.1334 0.1248 0.4519 0.1080 0.4263 Uiso R . . 6 1 .
H2113 H 0.1286 0.1897 0.4163 0.1080 0.4263 Uiso R . . 6 1 .
H2202 H 0.0143 0.2455 0.4796 0.1080 0.4263 Uiso R . . 6 1 .
H2203 H 0.0563 0.2918 0.5173 0.1080 0.4263 Uiso R . . 6 1 .
H2201 H 0.0670 0.3015 0.4601 0.1080 0.4263 Uiso R . . 6 1 .
H2211 H 0.0233 0.2349 0.5219 0.1090 0.5737 Uiso R . . 6 2 .
H2212 H 0.0875 0.2349 0.5580 0.1090 0.5737 Uiso R . . 6 2 .
H2213 H 0.0742 0.2989 0.5229 0.1090 0.5737 Uiso R . . 6 2 .
H2001 H 0.0662 0.1526 0.5372 0.1120 0.4263 Uiso R . . 6 1 .
H2003 H 0.1176 0.2061 0.5621 0.1120 0.4263 Uiso R . . 6 1 .
H2002 H 0.1467 0.1402 0.5346 0.1119 0.4263 Uiso R . . 6 1 .
H2012 H 0.0829 0.1178 0.5056 0.1150 0.5737 Uiso R . . 6 2 .
H2011 H 0.1541 0.1381 0.5305 0.1149 0.5737 Uiso R . . 6 2 .
H2013 H 0.1507 0.1185 0.4740 0.1149 0.5737 Uiso R . . 6 2 .
H3903 H 0.8871 0.4789 0.2372 0.0890 0.4307 Uiso R . . 7 2 .
H3901 H 0.8401 0.4475 0.2866 0.0890 0.4307 Uiso R . . 7 2 .
H3902 H 0.8493 0.3970 0.2339 0.0890 0.4307 Uiso R . . 7 2 .
H3911 H 0.8805 0.4475 0.2356 0.0930 0.5693 Uiso R . . 7 1 .
H3912 H 0.8716 0.5289 0.2394 0.0930 0.5693 Uiso R . . 7 1 .
H3913 H 0.8494 0.4814 0.2838 0.0930 0.5693 Uiso R . . 7 1 .
H4003 H 0.8051 0.5395 0.1665 0.0931 0.5693 Uiso R . . 7 1 .
H4001 H 0.7586 0.5792 0.2046 0.0930 0.5693 Uiso R . . 7 1 .
H4002 H 0.7249 0.5247 0.1679 0.0930 0.5693 Uiso R . . 7 1 .
H4011 H 0.8232 0.5457 0.1758 0.0860 0.4307 Uiso R . . 7 2 .
H4012 H 0.8132 0.5791 0.2280 0.0860 0.4307 Uiso R . . 7 2 .
H4013 H 0.7494 0.5714 0.1920 0.0860 0.4307 Uiso R . . 7 2 .
H3802 H 0.7804 0.4207 0.1611 0.0930 0.4307 Uiso R . . 7 2 .
H3803 H 0.7359 0.3836 0.2022 0.0930 0.4307 Uiso R . . 7 2 .
H3801 H 0.7063 0.4494 0.1743 0.0930 0.4307 Uiso R . . 7 2 .
H3811 H 0.7893 0.4044 0.1707 0.0920 0.5693 Uiso R . . 7 1 .
H3812 H 0.7889 0.3700 0.2234 0.0919 0.5693 Uiso R . . 7 1 .
H3813 H 0.7190 0.3965 0.1997 0.0920 0.5693 Uiso R . . 7 1 .
H3301 H 0.6426 0.7036 0.2490 0.1050 0.5386 Uiso R . . 8 2 .
H3311 H 0.6628 0.6813 0.2639 0.0820 0.4614 Uiso R . . 8 1 .
H1101 H 0.3966 0.1190 0.6383 0.1011 0.5472 Uiso R . . 9 2 .
H1103 H 0.4540 0.1375 0.5995 0.1009 0.5472 Uiso R . . 9 2 .
H1102 H 0.4264 0.0603 0.6039 0.1010 0.5472 Uiso R . . 9 2 .
H1112 H 0.3900 0.0638 0.6202 0.0810 0.4528 Uiso R . . 9 1 .
H1111 H 0.4330 0.1336 0.6154 0.0810 0.4528 Uiso R . . 9 1 .
H1113 H 0.4595 0.0648 0.5900 0.0810 0.4528 Uiso R . . 9 1 .
H1203 H 0.3058 0.0349 0.5552 0.0820 0.4528 Uiso R . . 9 1 .
H1201 H 0.2771 0.1098 0.5675 0.0820 0.4528 Uiso R . . 9 1 .
H1202 H 0.2944 0.0898 0.5126 0.0820 0.4528 Uiso R . . 9 1 .
H1211 H 0.3082 0.0334 0.5584 0.1000 0.5472 Uiso R . . 9 2 .
H1212 H 0.3674 0.0455 0.5199 0.1000 0.5472 Uiso R . . 9 2 .
H1213 H 0.2972 0.0871 0.5150 0.1000 0.5472 Uiso R . . 9 2 .
H1001 H 0.3195 0.1362 0.5894 0.0750 0.5472 Uiso R . . 9 2 .
H1011 H 0.4049 0.0837 0.5282 0.0640 0.4528 Uiso R . . 9 1 .
H3411 H 0.6378 0.6178 0.2007 0.1050 0.4614 Uiso R . . 8 1 .
H3412 H 0.6424 0.6957 0.1824 0.1050 0.4614 Uiso R . . 8 1 .
H3413 H 0.5695 0.6602 0.1897 0.1050 0.4614 Uiso R . . 8 1 .
H3511 H 0.5963 0.7700 0.2931 0.1130 0.4614 Uiso R . . 8 1 .
H3512 H 0.6374 0.7876 0.2446 0.1130 0.4614 Uiso R . . 8 1 .
H3513 H 0.5573 0.7726 0.2419 0.1130 0.4614 Uiso R . . 8 1 .
H3501 H 0.5517 0.7649 0.2922 0.1400 0.5386 Uiso R . . 8 2 .
H3502 H 0.5958 0.7993 0.2418 0.1400 0.5386 Uiso R . . 8 2 .
H3503 H 0.5142 0.7613 0.2335 0.1400 0.5386 Uiso R . . 8 2 .
H3401 H 0.5755 0.6205 0.1965 0.1360 0.5386 Uiso R . . 8 2 .
H3402 H 0.6296 0.6765 0.1780 0.1360 0.5386 Uiso R . . 8 2 .
H3403 H 0.5497 0.6941 0.1778 0.1360 0.5386 Uiso R . . 8 2 .
C530 C 0.5797(14) 0.1211(8) 0.5160(6) 0.0711 0.6460 Uani D . . 10 2 .
C531 C 0.608(2) 0.1208(13) 0.5065(11) 0.0589 0.3540 Uani D . . 10 1 .
C510 C 0.5662(7) 0.1386(4) 0.4689(5) 0.0618 0.6460 Uani D . . 10 2 .
C511 C 0.5937(11) 0.1450(7) 0.4611(8) 0.0519 0.3540 Uani D . . 10 1 .
C520 C 0.5254(13) 0.1012(6) 0.4388(8) 0.0648 0.6460 Uani D . . 10 2 .
C521 C 0.574(2) 0.1042(10) 0.4234(11) 0.0562 0.3540 Uani D . . 10 1 .
H5111 H 0.6405 0.1576 0.4497 0.0640 0.3540 Uiso R . . 10 1 .
H5101 H 0.6115 0.1294 0.4537 0.0741 0.6460 Uiso R . . 10 2 .
H5301 H 0.6198 0.1464 0.5277 0.1060 0.6460 Uiso R . . 10 2 .
H5302 H 0.5887 0.0716 0.5177 0.1060 0.6460 Uiso R . . 10 2 .
H5303 H 0.5403 0.1323 0.5362 0.1060 0.6460 Uiso R . . 10 2 .
H5201 H 0.5361 0.1117 0.4049 0.0980 0.6460 Uiso R . . 10 2 .
H5202 H 0.5333 0.0523 0.4452 0.0980 0.6460 Uiso R . . 10 2 .
H5203 H 0.4778 0.1127 0.4453 0.0980 0.6460 Uiso R . . 10 2 .
H5311 H 0.5813 0.1504 0.5317 0.0900 0.3540 Uiso R . . 10 1 .
H5312 H 0.6609 0.1253 0.5115 0.0900 0.3540 Uiso R . . 10 1 .
H5313 H 0.5926 0.0692 0.5073 0.0900 0.3540 Uiso R . . 10 1 .
H5211 H 0.5339 0.1251 0.4073 0.0840 0.3540 Uiso R . . 10 1 .
H5212 H 0.6108 0.0995 0.4001 0.0840 0.3540 Uiso R . . 10 1 .
H5213 H 0.5612 0.0588 0.4358 0.0840 0.3540 Uiso R . . 10 1 .
O160 O 0.5236(8) 0.3405(6) 0.6208(6) 0.0596 0.6969 Uani D . . 11 1 .
O161 O 0.5321(9) 0.3149(10) 0.6337(6) 0.0617 0.3031 Uani D . . 11 2 .
O420 O 0.4269(8) 0.2856(7) 0.6232(6) 0.0752 0.6969 Uani D . . 11 1 .
O421 O 0.4256(6) 0.3245(9) 0.5995(7) 0.0601 0.3031 Uani D . . 11 2 .
O430 O 0.5018(8) 0.2791(6) 0.5646(5) 0.0698 0.6969 Uani D . . 11 1 .
O431 O 0.4811(12) 0.2581(6) 0.5702(4) 0.0582 0.3031 Uani D . . 11 2 .
H5401 H 0.6573 0.1403 0.6059 0.0730 0.4240 Uiso R . . 3 2 .
H5411 H 0.6792 0.2245 0.6805 0.0750 0.5760 Uiso R . . 3 1 .
H291 H 0.4640 0.5355 0.3279 0.0401 1.0000 Uiso R . . . . .
H51 H 0.8484 0.5484 0.5689 0.0900 1.0000 Uiso R . . . . .
H137 H 0.7695 0.3439 0.3675 0.0770 1.0000 Uiso R . . . . .
H131 H 0.3239 0.3386 0.5383 0.0410 1.0000 Uiso R . . . . .
H2501 H 0.2255 0.2586 0.3463 0.0604 0.2975 Uiso R . . 4 2 .
H2502 H 0.2836 0.2640 0.3069 0.0604 0.2975 Uiso R . . 4 2 .
H2503 H 0.2060 0.2648 0.2905 0.0604 0.2975 Uiso R . . 4 2 .
H121 H 0.4644 0.2497 0.4654 0.0282 1.0000 Uiso R . . . . .
H71 H 0.6188 0.2749 0.5048 0.0315 1.0000 Uiso R . . . . .
H61 H 0.6650 0.3927 0.6151 0.0325 1.0000 Uiso R . . . . .
H111 H 0.4709 0.2887 0.2996 0.0602 1.0000 Uiso R . . . . .
H101 H 0.6532 0.5698 0.3627 0.0352 1.0000 Uiso R . . . . .
H1811 H 0.5393 0.6643 0.3053 0.0744 0.4614 Uiso R . . 8 1 .
H1801 H 0.5552 0.6629 0.3104 0.0901 0.5386 Uiso R . . 8 2 .
H1701 H 0.4207 0.2057 0.5584 0.0575 0.4528 Uiso R . . 9 1 .
H1711 H 0.4060 0.2135 0.5589 0.0724 0.5472 Uiso R . . 9 2 .
H1511 H 0.6046 0.2702 0.6150 0.0688 0.5760 Uiso R . . 3 1 .
H1501 H 0.6122 0.2602 0.6196 0.0692 0.4240 Uiso R . . 3 2 .
H391 H 0.5667 0.2414 0.4323 0.0535 0.3540 Uiso R . . 10 1 .
H392 H 0.5667 0.2414 0.4320 0.0535 0.6460 Uiso R . . 10 2 .
H411 H 0.6522 0.4808 0.6679 0.0510 1.0000 Uiso R . . . . .
H401 H 0.2580 0.4166 0.5848 0.0588 1.0000 Uiso R . . . . .
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
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'
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'
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'
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'
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'
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
C14 . C13 . O34 . 116.2(10) yes
C14 . C13 . O35 . 115.4(10) yes
O34 . C13 . O35 . 128.4(10) yes
C14 . C13 . Cu1 . 146.2(9) yes
O34 . C13 . Cu1 . 97.2(6) yes
O35 . C13 . Cu1 . 31.6(5) yes
C13 . C14 . C15 . 108.5(12) yes
C13 . C14 . C16 . 107.3(14) yes
C15 . C14 . C16 . 103.4(16) yes
C13 . C14 . C17 . 112.5(11) yes
C15 . C14 . C17 . 114.0(16) yes
C16 . C14 . C17 . 110.6(16) yes
C14 . C15 . H151 . 108.3 no
C14 . C15 . H152 . 108.7 no
H151 . C15 . H152 . 110.8 no
C14 . C15 . H153 . 108.8 no
H151 . C15 . H153 . 110.0 no
H152 . C15 . H153 . 110.3 no
C14 . C16 . H162 . 109.1 no
C14 . C16 . H163 . 109.0 no
H162 . C16 . H163 . 109.4 no
C14 . C16 . H161 . 109.5 no
H162 . C16 . H161 . 110.0 no
H163 . C16 . H161 . 109.9 no
C14 . C17 . H171 . 109.4 no
C14 . C17 . H173 . 109.0 no
H171 . C17 . H173 . 109.8 no
C14 . C17 . H172 . 109.2 no
H171 . C17 . H172 . 109.5 no
H173 . C17 . H172 . 110.0 no
C19 . C18 . O32 . 116.5(8) yes
C19 . C18 . O33 . 117.2(8) yes
O32 . C18 . O33 . 126.1(8) yes
C18 . C19 . C211 . 108.52(5) yes
C18 . C19 . C220 . 108.52(5) yes
C211 . C19 . C220 . 110.41(5) yes
C18 . C19 . C200 . 108.52(5) yes
C211 . C19 . C200 . 110.41(5) yes
C220 . C19 . C200 . 110.40(5) yes
C18 . C19 . C210 . 108.52(5) yes
C18 . C19 . C221 . 108.52(5) yes
C210 . C19 . C221 . 110.40(5) yes
C18 . C19 . C201 . 108.52(5) yes
C210 . C19 . C201 . 110.40(5) yes
C221 . C19 . C201 . 110.41(5) yes
O30 2_666 C23 . Cu7 2_666 45.7(4) yes
O30 2_666 C23 . C24 . 118.8(7) yes
Cu7 2_666 C23 . C24 . 164.4(5) yes
O30 2_666 C23 . O31 . 123.4(8) yes
Cu7 2_666 C23 . O31 . 77.7(5) yes
C24 . C23 . O31 . 117.9(7) yes
C23 . C24 . C251 . 108.32(5) yes
C23 . C24 . C270 . 108.32(5) yes
C251 . C24 . C270 . 110.60(5) yes
C23 . C24 . C260 . 108.31(5) yes
C251 . C24 . C260 . 110.60(5) yes
C270 . C24 . C260 . 110.60(5) yes
C23 . C24 . C250 . 108.31(5) yes
C23 . C24 . C271 . 108.31(5) yes
C250 . C24 . C271 . 110.60(5) yes
C23 . C24 . C261 . 108.32(5) yes
C250 . C24 . C261 . 110.60(5) yes
C271 . C24 . C261 . 110.60(5) yes
C29 . C28 . O27 . 117.8(8) yes
C29 . C28 . O28 . 117.3(8) yes
O27 . C28 . O28 . 124.8(8) yes
C28 . C29 . C320 . 108.03(5) yes
C28 . C29 . C310 . 108.04(5) yes
C320 . C29 . C310 . 110.87(5) yes
C28 . C29 . C301 . 108.03(5) yes
C320 . C29 . C301 . 110.87(5) yes
C310 . C29 . C301 . 110.87(5) yes
C28 . C29 . C321 . 108.03(5) yes
C28 . C29 . C311 . 108.03(5) yes
C321 . C29 . C311 . 110.87(5) yes
C28 . C29 . C300 . 108.03(5) yes
C321 . C29 . C300 . 110.87(5) yes
C311 . C29 . C300 . 110.87(5) yes
C37 . C36 . O25 . 116.6(8) yes
C37 . C36 . O26 . 115.8(7) yes
O25 . C36 . O26 . 127.1(8) yes
C36 . C37 . C391 . 108.11(5) yes
C36 . C37 . C400 . 108.12(5) yes
C391 . C37 . C400 . 110.80(5) yes
C36 . C37 . C381 . 108.11(5) yes
C391 . C37 . C381 . 110.80(5) yes
C400 . C37 . C381 . 110.80(5) yes
C36 . C37 . C390 . 108.11(5) yes
C36 . C37 . C401 . 108.11(5) yes
C390 . C37 . C401 . 110.79(5) yes
C36 . C37 . C380 . 108.11(5) yes
C390 . C37 . C380 . 110.80(5) yes
C401 . C37 . C380 . 110.80(5) yes
C42 . C41 . O37 . 118.7(11) yes
C42 . C41 . O38 . 120.5(11) yes
O37 . C41 . O38 . 120.7(11) yes
C42 . C41 . Cu9 . 171.4(9) yes
O37 . C41 . Cu9 . 69.6(7) yes
O38 . C41 . Cu9 . 51.2(6) yes
C41 . C42 . C43 . 109.8(11) yes
C41 . C42 . C44 . 109.3(11) yes
C43 . C42 . C44 . 109.8(13) yes
C41 . C42 . C45 . 109.7(12) yes
C43 . C42 . C45 . 107.1(15) yes
C44 . C42 . C45 . 111.1(12) yes
C42 . C43 . H432 . 109.3 no
C42 . C43 . H431 . 109.6 no
H432 . C43 . H431 . 109.7 no
C42 . C43 . H433 . 109.3 no
H432 . C43 . H433 . 109.4 no
H431 . C43 . H433 . 109.6 no
C42 . C44 . H441 . 109.8 no
C42 . C44 . H443 . 109.2 no
H441 . C44 . H443 . 109.9 no
C42 . C44 . H442 . 108.6 no
H441 . C44 . H442 . 109.7 no
H443 . C44 . H442 . 109.5 no
C42 . C45 . H452 . 109.3 no
C42 . C45 . H451 . 109.4 no
H452 . C45 . H451 . 109.5 no
C42 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.3 no
H451 . C45 . H453 . 109.7 no
C47 . C46 . O21 . 114.6(8) yes
C47 . C46 . O22 . 118.8(8) yes
O21 . C46 . O22 . 126.1(8) yes
C46 . C47 . C491 . 108.42(5) yes
C46 . C47 . C480 . 108.42(5) yes
C491 . C47 . C480 . 110.49(5) yes
C46 . C47 . C501 . 108.43(5) yes
C491 . C47 . C501 . 110.50(5) yes
C480 . C47 . C501 . 110.49(5) yes
C46 . C47 . C490 . 108.42(5) yes
C46 . C47 . C481 . 108.43(5) yes
C490 . C47 . C481 . 110.50(5) yes
C46 . C47 . C500 . 108.43(5) yes
C490 . C47 . C500 . 110.49(5) yes
C481 . C47 . C500 . 110.50(5) yes
C58 . C57 . C59 . 110.1(13) yes
C58 . C57 . O41 . 109.5(12) yes
C59 . C57 . O41 . 110.4(11) yes
C58 . C57 . H571 . 109.3 no
C59 . C57 . H571 . 108.3 no
O41 . C57 . H571 . 109.2 no
C57 . C58 . H581 . 109.4 no
C57 . C58 . H583 . 108.9 no
H581 . C58 . H583 . 109.6 no
C57 . C58 . H582 . 109.6 no
H581 . C58 . H582 . 109.6 no
H583 . C58 . H582 . 109.7 no
C57 . C59 . H592 . 109.9 no
C57 . C59 . H591 . 109.4 no
H592 . C59 . H591 . 109.8 no
C57 . C59 . H593 . 108.7 no
H592 . C59 . H593 . 109.5 no
H591 . C59 . H593 . 109.4 no
C61 . C60 . O19 . 117.9(11) yes
C61 . C60 . O20 . 117.6(10) yes
O19 . C60 . O20 . 124.4(10) yes
C60 . C61 . C62 . 108.6(11) yes
C60 . C61 . C63 . 107.7(12) yes
C62 . C61 . C63 . 109.6(14) yes
C60 . C61 . C64 . 111.3(11) yes
C62 . C61 . C64 . 108.2(13) yes
C63 . C61 . C64 . 111.4(15) yes
C61 . C62 . H623 . 109.3 no
C61 . C62 . H621 . 110.5 no
H623 . C62 . H621 . 109.2 no
C61 . C62 . H622 . 109.1 no
H623 . C62 . H622 . 109.0 no
H621 . C62 . H622 . 109.6 no
C61 . C63 . H631 . 109.2 no
C61 . C63 . H632 . 108.7 no
H631 . C63 . H632 . 109.2 no
C61 . C63 . H633 . 110.2 no
H631 . C63 . H633 . 109.6 no
H632 . C63 . H633 . 110.0 no
C61 . C64 . H643 . 110.0 no
C61 . C64 . H641 . 109.7 no
H643 . C64 . H641 . 109.3 no
C61 . C64 . H642 . 109.7 no
H643 . C64 . H642 . 109.2 no
H641 . C64 . H642 . 108.9 no
O24 2_666 C65 . Cu13 2_666 48.6(5) yes
O24 2_666 C65 . C66 . 120.2(8) yes
Cu13 2_666 C65 . C66 . 168.8(6) yes
O24 2_666 C65 . O23 . 120.4(9) yes
Cu13 2_666 C65 . O23 . 71.8(6) yes
C66 . C65 . O23 . 119.3(9) yes
C65 . C66 . C680 . 108.80(5) yes
C65 . C66 . C690 . 108.81(5) yes
C680 . C66 . C690 . 110.13(5) yes
C65 . C66 . C670 . 108.81(5) yes
C680 . C66 . C670 . 110.12(5) yes
C690 . C66 . C670 . 110.13(5) yes
C65 . C66 . C681 . 108.81(5) yes
C65 . C66 . C691 . 108.81(5) yes
C681 . C66 . C691 . 110.13(5) yes
C65 . C66 . C671 . 108.80(5) yes
C681 . C66 . C671 . 110.13(5) yes
C691 . C66 . C671 . 110.13(5) yes
O160 . N1 . O420 . 123.5(16) yes
O160 . N1 . O430 . 112.0(14) yes
O420 . N1 . O430 . 124.4(15) yes
O161 . N1 . O421 . 130.52(5) yes
O161 . N1 . O431 . 130.52(5) yes
O421 . N1 . O431 . 98.96(5) yes
C74 . C73 . C75 . 111.4(16) yes
C74 . C73 . O40 . 107.7(14) yes
C75 . C73 . O40 . 109.7(14) yes
C74 . C73 . H731 . 109.2 no
C75 . C73 . H731 . 108.7 no
O40 . C73 . H731 . 110.1 no
C73 . C74 . H741 . 109.2 no
C73 . C74 . H743 . 109.3 no
H741 . C74 . H743 . 109.6 no
C73 . C74 . H742 . 110.1 no
H741 . C74 . H742 . 109.3 no
H743 . C74 . H742 . 109.3 no
C73 . C75 . H752 . 109.3 no
C73 . C75 . H751 . 108.6 no
H752 . C75 . H751 . 109.6 no
C73 . C75 . H753 . 109.5 no
H752 . C75 . H753 . 109.9 no
H751 . C75 . H753 . 109.8 no
Cu15 2_666 O1 . Cu13 2_666 107.5(3) yes
Cu15 2_666 O1 . Cu16 . 97.6(3) yes
Cu13 2_666 O1 . Cu16 . 110.1(3) yes
Cu3 . O2 . Cu5 . 94.9(3) yes
Cu3 . O2 . Cu6 . 119.5(4) yes
Cu5 . O2 . Cu6 . 92.8(3) yes
Cu3 . O2 . Cu7 . 117.9(3) yes
Cu5 . O2 . Cu7 . 109.7(4) yes
Cu6 . O2 . Cu7 . 115.2(4) yes
Cu2 . O3 . Cu3 . 125.3(4) yes
Cu2 . O3 . Cu5 . 90.1(3) yes
Cu3 . O3 . Cu5 . 89.7(3) yes
Cu2 . O3 . Cu13 . 117.6(4) yes
Cu3 . O3 . Cu13 . 115.9(4) yes
Cu5 . O3 . Cu13 . 101.7(4) yes
Cu7 2_666 O4 . Cu4 . 111.6(3) yes
Cu7 2_666 O4 . Cu8 . 106.8(3) yes
Cu4 . O4 . Cu8 . 98.5(3) yes
Cu7 2_666 O4 . Cu9 . 119.0(3) yes
Cu4 . O4 . Cu9 . 107.8(3) yes
Cu8 . O4 . Cu9 . 111.3(3) yes
Cu15 2_666 O5 . Cu16 . 100.4(4) yes
Cu15 2_666 O5 . H51 . 139.1 no
Cu16 . O5 . H51 . 117.7 no
Cu6 . O6 . Cu14 . 98.0(3) yes
Cu6 . O6 . Cu16 . 120.2(3) yes
Cu14 . O6 . Cu16 . 106.4(3) yes
Cu6 . O6 . H61 . 110.4 no
Cu14 . O6 . H61 . 110.5 no
Cu16 . O6 . H61 . 110.4 no
Cu6 . O7 . Cu12 . 118.7(3) yes
Cu6 . O7 . Cu14 . 99.2(3) yes
Cu12 . O7 . Cu14 . 104.3(3) yes
Cu6 . O7 . H71 . 111.2 no
Cu12 . O7 . H71 . 111.1 no
Cu14 . O7 . H71 . 111.3 no
Cu11 . O8 . Cu12 . 101.1(4) yes
Cu11 . O8 . H137 . 125.5 no
Cu12 . O8 . H137 . 132.9 no
Cu13 2_666 O9 . Cu9 . 122.1(3) yes
Cu13 2_666 O9 . Cu11 . 106.3(3) yes
Cu9 . O9 . Cu11 . 110.0(3) yes
Cu13 2_666 O9 . Cu12 . 112.0(3) yes
Cu9 . O9 . Cu12 . 106.2(3) yes
Cu11 . O9 . Cu12 . 97.6(3) yes
Cu3 2_666 O10 . Cu10 . 97.6(3) yes
Cu3 2_666 O10 . Cu11 . 117.6(3) yes
Cu10 . O10 . Cu11 . 105.4(3) yes
Cu3 2_666 O10 . H101 . 112.0 no
Cu10 . O10 . H101 . 111.6 no
Cu11 . O10 . H101 . 111.4 no
Cu4 . O11 . Cu8 . 100.3(4) yes
Cu4 . O11 . H111 . 110.4 no
Cu8 . O11 . H111 . 110.6 no
Cu1 . O12 . Cu2 . 97.9(3) yes
Cu1 . O12 . Cu4 . 105.7(3) yes
Cu2 . O12 . Cu4 . 119.3(3) yes
Cu1 . O12 . H121 . 110.9 no
Cu2 . O12 . H121 . 111.0 no
Cu4 . O12 . H121 . 110.9 no
Cu1 . O13 . Cu2 . 99.3(3) yes
Cu1 . O13 . Cu15 . 105.7(3) yes
Cu2 . O13 . Cu15 . 118.2(3) yes
Cu1 . O13 . H131 . 122.1 no
Cu2 . O13 . H131 . 100.5 no
Cu15 . O13 . H131 . 111.3 no
Cu6 2_666 O14 . Cu2 2_666 119.9(4) yes
Cu6 2_666 O14 . Cu9 2_666 117.8(4) yes
Cu2 2_666 O14 . Cu9 2_666 117.2(4) yes
Cu6 2_666 O14 . Cu5 . 90.9(3) yes
Cu2 2_666 O14 . Cu5 . 94.2(3) yes
Cu9 2_666 O14 . Cu5 . 107.9(4) yes
C60 . O19 . Cu16 . 132.1(8) yes
C60 . O20 . Cu14 . 131.7(7) yes
C46 . O21 . Cu14 . 129.7(7) yes
C46 . O22 . Cu12 . 130.8(7) yes
Cu13 2_666 O23 . C65 . 81.9(7) yes
Cu13 2_666 O23 . Cu12 . 77.0(3) yes
C65 . O23 . Cu12 . 107.4(7) yes
Cu13 2_666 O23 . Cu14 . 104.6(3) yes
C65 . O23 . Cu14 . 173.1(9) yes
Cu12 . O23 . Cu14 . 72.1(3) yes
Cu13 2_666 O23 . Cu16 . 76.2(3) yes
C65 . O23 . Cu16 . 110.7(8) yes
Cu12 . O23 . Cu16 . 129.0(4) yes
Cu14 . O23 . Cu16 . 73.8(2) yes
C65 2_666 O24 . Cu13 . 105.3(8) yes
C36 . O25 . Cu11 . 131.1(7) yes
C36 . O26 . Cu10 . 129.8(7) yes
C28 . O27 . Cu10 . 132.1(6) yes
C28 . O28 . Cu8 . 130.5(7) yes
Cu3 2_666 O29 . Cu8 . 120.5(3) yes
Cu3 2_666 O29 . Cu10 . 99.3(3) yes
Cu8 . O29 . Cu10 . 105.9(3) yes
Cu3 2_666 O29 . H291 . 106.9 no
Cu8 . O29 . H291 . 105.3 no
Cu10 . O29 . H291 . 119.9 no
C23 2_666 O30 . Cu7 . 109.1(6) yes
C23 . O31 . Cu7 2_666 76.2(5) yes
C23 . O31 . Cu1 . 177.6(7) yes
Cu7 2_666 O31 . Cu1 . 102.1(3) yes
C23 . O31 . Cu4 . 108.0(7) yes
Cu7 2_666 O31 . Cu4 . 73.8(2) yes
Cu1 . O31 . Cu4 . 72.9(2) yes
C23 . O31 . Cu15 . 105.4(7) yes
Cu7 2_666 O31 . Cu15 . 74.5(2) yes
Cu1 . O31 . Cu15 . 72.4(2) yes
Cu4 . O31 . Cu15 . 126.0(4) yes
C18 . O32 . Cu15 . 131.6(7) yes
C18 . O33 . Cu1 . 129.9(7) yes
C13 . O34 . Cu4 . 130.3(7) yes
C13 . O35 . Cu1 . 128.7(7) yes
C41 . O37 . Cu8 . 108.5(7) yes
C41 . O37 . Cu9 . 83.6(8) yes
Cu8 . O37 . Cu9 . 78.2(3) yes
C41 . O37 . Cu10 . 171.1(9) yes
Cu8 . O37 . Cu10 . 72.2(2) yes
Cu9 . O37 . Cu10 . 105.1(3) yes
C41 . O37 . Cu11 . 111.2(7) yes
Cu8 . O37 . Cu11 . 130.3(4) yes
Cu9 . O37 . Cu11 . 77.6(3) yes
Cu10 . O37 . Cu11 . 73.2(2) yes
C41 . O38 . Cu9 . 102.9(8) yes
C511 . O39 . H391 . 116.8 no
C510 . O39 . H392 . 131.2 no
C73 . O40 . H401 . 117.8 no
C57 . O41 . H411 . 124.9 no
O12 . Cu1 . O13 . 80.9(3) yes
O12 . Cu1 . O33 . 171.0(4) yes
O13 . Cu1 . O33 . 95.6(3) yes
O12 . Cu1 . O35 . 95.8(3) yes
O13 . Cu1 . O35 . 171.8(3) yes
O33 . Cu1 . O35 . 86.6(4) yes
O12 . Cu1 . O31 . 76.7(3) yes
O13 . Cu1 . O31 . 77.1(3) yes
O33 . Cu1 . O31 . 94.5(4) yes
O35 . Cu1 . O31 . 94.9(3) yes
O12 . Cu1 . C13 . 80.6(3) yes
O13 . Cu1 . C13 . 152.7(3) yes
O33 . Cu1 . C13 . 99.6(4) yes
O35 . Cu1 . C13 . 19.7(3) yes
O31 . Cu1 . C13 . 79.3(3) yes
O12 . Cu1 . Cu2 . 41.47(19) yes
O13 . Cu1 . Cu2 . 40.4(2) yes
O33 . Cu1 . Cu2 . 136.0(3) yes
O35 . Cu1 . Cu2 . 137.2(3) yes
O31 . Cu1 . Cu2 . 79.50(19) yes
O12 . Cu1 . Cu4 . 37.27(19) yes
O13 . Cu1 . Cu4 . 96.3(2) yes
O33 . Cu1 . Cu4 . 136.0(3) yes
O35 . Cu1 . Cu4 . 76.8(2) yes
O31 . Cu1 . Cu4 . 47.98(18) yes
O12 . Cu1 . Cu15 . 95.7(2) yes
O13 . Cu1 . Cu15 . 37.2(2) yes
O33 . Cu1 . Cu15 . 76.8(3) yes
O35 . Cu1 . Cu15 . 136.8(3) yes
O31 . Cu1 . Cu15 . 48.18(18) yes
O12 . Cu1 . O170 . 89.3(7) yes
O13 . Cu1 . O170 . 98.3(8) yes
O33 . Cu1 . O170 . 99.4(8) yes
O35 . Cu1 . O170 . 89.1(9) yes
O31 . Cu1 . O170 . 165.8(7) yes
C13 . Cu1 . Cu2 . 121.4(2) yes
C13 . Cu1 . Cu4 . 57.4(2) yes
Cu2 . Cu1 . Cu4 . 67.99(5) yes
C13 . Cu1 . Cu15 . 126.1(2) yes
Cu2 . Cu1 . Cu15 . 66.76(5) yes
Cu4 . Cu1 . Cu15 . 87.96(5) yes
C13 . Cu1 . O170 . 101.3(9) yes
Cu2 . Cu1 . O170 . 88.3(6) yes
Cu4 . Cu1 . O170 . 120.4(8) yes
Cu15 . Cu1 . O170 . 132.6(9) yes
O12 . Cu1 . O13 . 80.9(3) yes
O12 . Cu1 . O33 . 171.0(4) yes
O13 . Cu1 . O33 . 95.6(3) yes
O12 . Cu1 . O35 . 95.8(3) yes
O13 . Cu1 . O35 . 171.8(3) yes
O33 . Cu1 . O35 . 86.6(4) yes
O12 . Cu1 . O31 . 76.7(3) yes
O13 . Cu1 . O31 . 77.1(3) yes
O33 . Cu1 . O31 . 94.5(4) yes
O35 . Cu1 . O31 . 94.9(3) yes
O12 . Cu1 . C13 . 80.6(3) yes
O13 . Cu1 . C13 . 152.7(3) yes
O33 . Cu1 . C13 . 99.6(4) yes
O35 . Cu1 . C13 . 19.7(3) yes
O31 . Cu1 . C13 . 79.3(3) yes
O12 . Cu1 . Cu2 . 41.47(19) yes
O13 . Cu1 . Cu2 . 40.4(2) yes
O33 . Cu1 . Cu2 . 136.0(3) yes
O35 . Cu1 . Cu2 . 137.2(3) yes
O31 . Cu1 . Cu2 . 79.50(19) yes
O12 . Cu1 . Cu4 . 37.27(19) yes
O13 . Cu1 . Cu4 . 96.3(2) yes
O33 . Cu1 . Cu4 . 136.0(3) yes
O35 . Cu1 . Cu4 . 76.8(2) yes
O31 . Cu1 . Cu4 . 47.98(18) yes
O12 . Cu1 . Cu15 . 95.7(2) yes
O13 . Cu1 . Cu15 . 37.2(2) yes
O33 . Cu1 . Cu15 . 76.8(3) yes
O35 . Cu1 . Cu15 . 136.8(3) yes
O31 . Cu1 . Cu15 . 48.18(18) yes
O12 . Cu1 . O171 . 96.0(8) yes
O13 . Cu1 . O171 . 94.2(8) yes
O33 . Cu1 . O171 . 92.5(9) yes
O35 . Cu1 . O171 . 93.5(8) yes
O31 . Cu1 . O171 . 169.3(7) yes
C13 . Cu1 . Cu2 . 121.4(2) yes
C13 . Cu1 . Cu4 . 57.4(2) yes
Cu2 . Cu1 . Cu4 . 67.99(5) yes
C13 . Cu1 . Cu15 . 126.1(2) yes
Cu2 . Cu1 . Cu15 . 66.76(5) yes
Cu4 . Cu1 . Cu15 . 87.96(5) yes
C13 . Cu1 . O171 . 107.5(9) yes
Cu2 . Cu1 . O171 . 89.9(6) yes
Cu4 . Cu1 . O171 . 128.5(9) yes
Cu15 . Cu1 . O171 . 126.3(9) yes
Cu1 . Cu2 . Cu7 2_666 95.93(6) yes
Cu1 . Cu2 . O12 . 40.65(19) yes
Cu7 2_666 Cu2 . O12 . 88.51(19) yes
Cu1 . Cu2 . O13 . 40.3(2) yes
Cu7 2_666 Cu2 . O13 . 90.3(2) yes
O12 . Cu2 . O13 . 80.0(3) yes
Cu1 . Cu2 . O14 2_666 135.9(2) yes
Cu7 2_666 Cu2 . O14 2_666 83.6(2) yes
O12 . Cu2 . O14 2_666 95.4(3) yes
O13 . Cu2 . O14 2_666 172.5(3) yes
Cu1 . Cu2 . O3 . 134.3(3) yes
Cu7 2_666 Cu2 . O3 . 87.5(3) yes
O12 . Cu2 . O3 . 173.1(3) yes
O13 . Cu2 . O3 . 94.3(3) yes
O14 2_666 Cu2 . O3 . 89.7(3) yes
Cu1 . Cu2 . Cu3 . 138.38(6) yes
Cu7 2_666 Cu2 . Cu3 . 111.34(5) yes
O12 . Cu2 . Cu3 . 158.69(19) yes
O13 . Cu2 . Cu3 . 106.6(2) yes
O14 2_666 Cu2 . Cu3 . 79.8(2) yes
Cu1 . Cu2 . Cu5 . 163.10(6) yes
Cu7 2_666 Cu2 . Cu5 . 67.18(4) yes
O12 . Cu2 . Cu5 . 133.41(19) yes
O13 . Cu2 . Cu5 . 135.7(2) yes
O14 2_666 Cu2 . Cu5 . 45.0(2) yes
Cu1 . Cu2 . Cu9 . 110.60(5) yes
Cu7 2_666 Cu2 . Cu9 . 64.12(5) yes
O12 . Cu2 . Cu9 . 71.42(19) yes
O13 . Cu2 . Cu9 . 141.4(2) yes
O14 2_666 Cu2 . Cu9 . 31.2(2) yes
Cu1 . Cu2 . Cu13 . 112.34(6) yes
Cu7 2_666 Cu2 . Cu13 . 64.80(5) yes
O12 . Cu2 . Cu13 . 141.9(2) yes
O13 . Cu2 . Cu13 . 73.8(2) yes
O14 2_666 Cu2 . Cu13 . 107.2(2) yes
Cu1 . Cu2 . O430 . 89.1(3) yes
Cu7 2_666 Cu2 . O430 . 161.2(3) yes
O12 . Cu2 . O430 . 83.6(4) yes
O13 . Cu2 . O430 . 105.0(4) yes
O14 2_666 Cu2 . O430 . 80.3(4) yes
Cu1 . Cu2 . H131 . 54.7 no
Cu7 2_666 Cu2 . H131 . 105.2 no
O12 . Cu2 . H131 . 95.3 no
O13 . Cu2 . H131 . 21.1 no
O14 2_666 Cu2 . H131 . 166.3 no
O3 . Cu2 . Cu3 . 27.3(2) yes
O3 . Cu2 . Cu5 . 49.4(3) yes
Cu3 . Cu2 . Cu5 . 54.54(3) yes
O3 . Cu2 . Cu9 . 111.7(3) yes
Cu3 . Cu2 . Cu9 . 109.46(5) yes
Cu5 . Cu2 . Cu9 . 62.34(4) yes
O3 . Cu2 . Cu13 . 31.3(2) yes
Cu3 . Cu2 . Cu13 . 58.21(4) yes
Cu5 . Cu2 . Cu13 . 62.24(4) yes
Cu9 . Cu2 . Cu13 . 114.79(5) yes
O3 . Cu2 . O430 . 101.8(4) yes
Cu3 . Cu2 . O430 . 75.1(3) yes
Cu5 . Cu2 . O430 . 106.6(3) yes
Cu9 . Cu2 . O430 . 97.2(3) yes
Cu13 . Cu2 . O430 . 129.5(3) yes
O3 . Cu2 . H131 . 80.3 no
Cu3 . Cu2 . H131 . 87.1 no
Cu5 . Cu2 . H131 . 128.4 no
Cu9 . Cu2 . H131 . 162.4 no
Cu13 . Cu2 . H131 . 68.6 no
O430 . Cu2 . H131 . 92.5 no
Cu1 . Cu2 . Cu7 2_666 95.93(6) yes
Cu1 . Cu2 . O12 . 40.65(19) yes
Cu7 2_666 Cu2 . O12 . 88.51(19) yes
Cu1 . Cu2 . O13 . 40.3(2) yes
Cu7 2_666 Cu2 . O13 . 90.3(2) yes
O12 . Cu2 . O13 . 80.0(3) yes
Cu1 . Cu2 . O14 2_666 135.9(2) yes
Cu7 2_666 Cu2 . O14 2_666 83.6(2) yes
O12 . Cu2 . O14 2_666 95.4(3) yes
O13 . Cu2 . O14 2_666 172.5(3) yes
Cu1 . Cu2 . O3 . 134.3(3) yes
Cu7 2_666 Cu2 . O3 . 87.5(3) yes
O12 . Cu2 . O3 . 173.1(3) yes
O13 . Cu2 . O3 . 94.3(3) yes
O14 2_666 Cu2 . O3 . 89.7(3) yes
Cu1 . Cu2 . Cu3 . 138.38(6) yes
Cu7 2_666 Cu2 . Cu3 . 111.34(5) yes
O12 . Cu2 . Cu3 . 158.69(19) yes
O13 . Cu2 . Cu3 . 106.6(2) yes
O14 2_666 Cu2 . Cu3 . 79.8(2) yes
Cu1 . Cu2 . Cu5 . 163.10(6) yes
Cu7 2_666 Cu2 . Cu5 . 67.18(4) yes
O12 . Cu2 . Cu5 . 133.41(19) yes
O13 . Cu2 . Cu5 . 135.7(2) yes
O14 2_666 Cu2 . Cu5 . 45.0(2) yes
Cu1 . Cu2 . Cu9 . 110.60(5) yes
Cu7 2_666 Cu2 . Cu9 . 64.12(5) yes
O12 . Cu2 . Cu9 . 71.42(19) yes
O13 . Cu2 . Cu9 . 141.4(2) yes
O14 2_666 Cu2 . Cu9 . 31.2(2) yes
Cu1 . Cu2 . Cu13 . 112.34(6) yes
Cu7 2_666 Cu2 . Cu13 . 64.80(5) yes
O12 . Cu2 . Cu13 . 141.9(2) yes
O13 . Cu2 . Cu13 . 73.8(2) yes
O14 2_666 Cu2 . Cu13 . 107.2(2) yes
Cu1 . Cu2 . O421 . 90.1(4) yes
Cu7 2_666 Cu2 . O421 . 156.1(3) yes
O12 . Cu2 . O421 . 110.5(5) yes
O13 . Cu2 . O421 . 79.5(3) yes
O14 2_666 Cu2 . O421 . 107.9(4) yes
Cu1 . Cu2 . H131 . 54.7 no
Cu7 2_666 Cu2 . H131 . 105.2 no
O12 . Cu2 . H131 . 95.3 no
O13 . Cu2 . H131 . 21.1 no
O14 2_666 Cu2 . H131 . 166.3 no
O3 . Cu2 . Cu3 . 27.3(2) yes
O3 . Cu2 . Cu5 . 49.4(3) yes
Cu3 . Cu2 . Cu5 . 54.54(3) yes
O3 . Cu2 . Cu9 . 111.7(3) yes
Cu3 . Cu2 . Cu9 . 109.46(5) yes
Cu5 . Cu2 . Cu9 . 62.34(4) yes
O3 . Cu2 . Cu13 . 31.3(2) yes
Cu3 . Cu2 . Cu13 . 58.21(4) yes
Cu5 . Cu2 . Cu13 . 62.24(4) yes
Cu9 . Cu2 . Cu13 . 114.79(5) yes
O3 . Cu2 . O421 . 72.0(5) yes
Cu3 . Cu2 . O421 . 52.9(4) yes
Cu5 . Cu2 . O421 . 105.7(4) yes
Cu9 . Cu2 . O421 . 134.5(2) yes
Cu13 . Cu2 . O421 . 91.5(3) yes
O3 . Cu2 . H131 . 80.3 no
Cu3 . Cu2 . H131 . 87.1 no
Cu5 . Cu2 . H131 . 128.4 no
Cu9 . Cu2 . H131 . 162.4 no
Cu13 . Cu2 . H131 . 68.6 no
O421 . Cu2 . H131 . 60.2 no
Cu2 . Cu3 . Cu10 2_666 138.71(6) yes
Cu2 . Cu3 . Cu11 2_666 109.34(5) yes
Cu10 2_666 Cu3 . Cu11 2_666 58.73(5) yes
Cu2 . Cu3 . Cu8 2_666 163.25(6) yes
Cu10 2_666 Cu3 . Cu8 2_666 57.97(5) yes
Cu11 2_666 Cu3 . Cu8 2_666 79.98(5) yes
Cu2 . Cu3 . Cu9 2_666 112.63(6) yes
Cu10 2_666 Cu3 . Cu9 2_666 94.83(6) yes
Cu11 2_666 Cu3 . Cu9 2_666 58.95(4) yes
Cu8 2_666 Cu3 . Cu9 2_666 59.44(4) yes
Cu2 . Cu3 . O10 2_666 106.7(2) yes
Cu10 2_666 Cu3 . O10 2_666 41.0(2) yes
Cu11 2_666 Cu3 . O10 2_666 31.2(2) yes
Cu8 2_666 Cu3 . O10 2_666 88.5(2) yes
Cu9 2_666 Cu3 . O10 2_666 89.2(2) yes
Cu2 . Cu3 . O29 2_666 157.9(2) yes
Cu10 2_666 Cu3 . O29 2_666 40.1(2) yes
Cu11 2_666 Cu3 . O29 2_666 87.6(2) yes
Cu8 2_666 Cu3 . O29 2_666 29.8(2) yes
Cu9 2_666 Cu3 . O29 2_666 88.1(2) yes
Cu2 . Cu3 . O2 . 79.2(2) yes
Cu10 2_666 Cu3 . O2 . 136.9(2) yes
Cu11 2_666 Cu3 . O2 . 140.9(2) yes
Cu8 2_666 Cu3 . O2 . 84.9(2) yes
Cu9 2_666 Cu3 . O2 . 82.3(2) yes
Cu2 . Cu3 . O3 . 27.4(2) yes
Cu10 2_666 Cu3 . O3 . 134.2(3) yes
Cu11 2_666 Cu3 . O3 . 85.6(2) yes
Cu8 2_666 Cu3 . O3 . 148.3(3) yes
Cu9 2_666 Cu3 . O3 . 88.9(3) yes
Cu2 . Cu3 . Cu5 . 54.90(3) yes
Cu10 2_666 Cu3 . Cu5 . 162.20(6) yes
Cu11 2_666 Cu3 . Cu5 . 109.06(5) yes
Cu8 2_666 Cu3 . Cu5 . 109.35(5) yes
Cu9 2_666 Cu3 . Cu5 . 67.37(4) yes
Cu2 . Cu3 . Cu6 . 59.77(4) yes
Cu10 2_666 Cu3 . Cu6 . 138.44(6) yes
Cu11 2_666 Cu3 . Cu6 . 162.79(6) yes
Cu8 2_666 Cu3 . Cu6 . 107.55(5) yes
Cu9 2_666 Cu3 . Cu6 . 110.86(6) yes
Cu2 . Cu3 . Cu7 . 109.10(5) yes
Cu10 2_666 Cu3 . Cu7 . 110.59(6) yes
Cu11 2_666 Cu3 . Cu7 . 119.49(5) yes
Cu8 2_666 Cu3 . Cu7 . 54.48(4) yes
Cu9 2_666 Cu3 . Cu7 . 63.84(5) yes
Cu2 . Cu3 . Cu13 . 59.24(4) yes
Cu10 2_666 Cu3 . Cu13 . 111.26(6) yes
Cu11 2_666 Cu3 . Cu13 . 54.97(4) yes
Cu8 2_666 Cu3 . Cu13 . 121.67(5) yes
Cu9 2_666 Cu3 . Cu13 . 65.73(5) yes
Cu2 . Cu3 . O160 . 75.0(3) yes
Cu10 2_666 Cu3 . O160 . 90.7(4) yes
Cu11 2_666 Cu3 . O160 . 139.4(4) yes
Cu8 2_666 Cu3 . O160 . 107.4(3) yes
Cu9 2_666 Cu3 . O160 . 158.6(3) yes
O10 2_666 Cu3 . O29 2_666 80.2(3) yes
O10 2_666 Cu3 . O2 . 171.1(3) yes
O29 2_666 Cu3 . O2 . 96.8(3) yes
O10 2_666 Cu3 . O3 . 93.6(3) yes
O29 2_666 Cu3 . O3 . 173.2(3) yes
O2 . Cu3 . O3 . 88.9(3) yes
O10 2_666 Cu3 . Cu5 . 134.3(2) yes
O29 2_666 Cu3 . Cu5 . 134.0(2) yes
O2 . Cu3 . Cu5 . 43.9(2) yes
O3 . Cu3 . Cu5 . 49.7(3) yes
O10 2_666 Cu3 . Cu6 . 158.7(2) yes
O29 2_666 Cu3 . Cu6 . 106.7(2) yes
O2 . Cu3 . Cu6 . 30.2(2) yes
O3 . Cu3 . Cu6 . 80.1(2) yes
Cu5 . Cu3 . Cu6 . 54.06(3) yes
O10 2_666 Cu3 . Cu7 . 141.3(2) yes
O29 2_666 Cu3 . Cu7 . 72.1(2) yes
O2 . Cu3 . Cu7 . 30.9(2) yes
O3 . Cu3 . Cu7 . 111.9(3) yes
Cu5 . Cu3 . Cu7 . 62.22(4) yes
O10 2_666 Cu3 . Cu13 . 71.9(2) yes
O29 2_666 Cu3 . Cu13 . 141.4(2) yes
O2 . Cu3 . Cu13 . 106.6(2) yes
O3 . Cu3 . Cu13 . 32.2(2) yes
Cu5 . Cu3 . Cu13 . 62.82(4) yes
O10 2_666 Cu3 . O160 . 108.3(4) yes
O29 2_666 Cu3 . O160 . 82.9(4) yes
O2 . Cu3 . O160 . 79.5(4) yes
O3 . Cu3 . O160 . 101.9(4) yes
Cu5 . Cu3 . O160 . 105.8(4) yes
Cu6 . Cu3 . Cu7 . 58.62(4) yes
Cu6 . Cu3 . Cu13 . 108.99(5) yes
Cu7 . Cu3 . Cu13 . 115.41(5) yes
Cu6 . Cu3 . O160 . 54.3(4) yes
Cu7 . Cu3 . O160 . 94.8(3) yes
Cu13 . Cu3 . O160 . 130.8(3) yes
Cu2 . Cu3 . Cu10 2_666 138.71(6) yes
Cu2 . Cu3 . Cu11 2_666 109.34(5) yes
Cu10 2_666 Cu3 . Cu11 2_666 58.73(5) yes
Cu2 . Cu3 . Cu8 2_666 163.25(6) yes
Cu10 2_666 Cu3 . Cu8 2_666 57.97(5) yes
Cu11 2_666 Cu3 . Cu8 2_666 79.98(5) yes
Cu2 . Cu3 . Cu9 2_666 112.63(6) yes
Cu10 2_666 Cu3 . Cu9 2_666 94.83(6) yes
Cu11 2_666 Cu3 . Cu9 2_666 58.95(4) yes
Cu8 2_666 Cu3 . Cu9 2_666 59.44(4) yes
Cu2 . Cu3 . O10 2_666 106.7(2) yes
Cu10 2_666 Cu3 . O10 2_666 41.0(2) yes
Cu11 2_666 Cu3 . O10 2_666 31.2(2) yes
Cu8 2_666 Cu3 . O10 2_666 88.5(2) yes
Cu9 2_666 Cu3 . O10 2_666 89.2(2) yes
Cu2 . Cu3 . O29 2_666 157.9(2) yes
Cu10 2_666 Cu3 . O29 2_666 40.1(2) yes
Cu11 2_666 Cu3 . O29 2_666 87.6(2) yes
Cu8 2_666 Cu3 . O29 2_666 29.8(2) yes
Cu9 2_666 Cu3 . O29 2_666 88.1(2) yes
Cu2 . Cu3 . O2 . 79.2(2) yes
Cu10 2_666 Cu3 . O2 . 136.9(2) yes
Cu11 2_666 Cu3 . O2 . 140.9(2) yes
Cu8 2_666 Cu3 . O2 . 84.9(2) yes
Cu9 2_666 Cu3 . O2 . 82.3(2) yes
Cu2 . Cu3 . O3 . 27.4(2) yes
Cu10 2_666 Cu3 . O3 . 134.2(3) yes
Cu11 2_666 Cu3 . O3 . 85.6(2) yes
Cu8 2_666 Cu3 . O3 . 148.3(3) yes
Cu9 2_666 Cu3 . O3 . 88.9(3) yes
Cu2 . Cu3 . Cu5 . 54.90(3) yes
Cu10 2_666 Cu3 . Cu5 . 162.20(6) yes
Cu11 2_666 Cu3 . Cu5 . 109.06(5) yes
Cu8 2_666 Cu3 . Cu5 . 109.35(5) yes
Cu9 2_666 Cu3 . Cu5 . 67.37(4) yes
Cu2 . Cu3 . Cu6 . 59.77(4) yes
Cu10 2_666 Cu3 . Cu6 . 138.44(6) yes
Cu11 2_666 Cu3 . Cu6 . 162.79(6) yes
Cu8 2_666 Cu3 . Cu6 . 107.55(5) yes
Cu9 2_666 Cu3 . Cu6 . 110.86(6) yes
Cu2 . Cu3 . Cu7 . 109.10(5) yes
Cu10 2_666 Cu3 . Cu7 . 110.59(6) yes
Cu11 2_666 Cu3 . Cu7 . 119.49(5) yes
Cu8 2_666 Cu3 . Cu7 . 54.48(4) yes
Cu9 2_666 Cu3 . Cu7 . 63.84(5) yes
Cu2 . Cu3 . Cu13 . 59.24(4) yes
Cu10 2_666 Cu3 . Cu13 . 111.26(6) yes
Cu11 2_666 Cu3 . Cu13 . 54.97(4) yes
Cu8 2_666 Cu3 . Cu13 . 121.67(5) yes
Cu9 2_666 Cu3 . Cu13 . 65.73(5) yes
Cu2 . Cu3 . O421 . 52.3(4) yes
Cu10 2_666 Cu3 . O421 . 91.1(4) yes
Cu11 2_666 Cu3 . O421 . 107.1(2) yes
Cu8 2_666 Cu3 . O421 . 139.7(4) yes
Cu9 2_666 Cu3 . O421 . 157.5(3) yes
O10 2_666 Cu3 . O29 2_666 80.2(3) yes
O10 2_666 Cu3 . O2 . 171.1(3) yes
O29 2_666 Cu3 . O2 . 96.8(3) yes
O10 2_666 Cu3 . O3 . 93.6(3) yes
O29 2_666 Cu3 . O3 . 173.2(3) yes
O2 . Cu3 . O3 . 88.9(3) yes
O10 2_666 Cu3 . Cu5 . 134.3(2) yes
O29 2_666 Cu3 . Cu5 . 134.0(2) yes
O2 . Cu3 . Cu5 . 43.9(2) yes
O3 . Cu3 . Cu5 . 49.7(3) yes
O10 2_666 Cu3 . Cu6 . 158.7(2) yes
O29 2_666 Cu3 . Cu6 . 106.7(2) yes
O2 . Cu3 . Cu6 . 30.2(2) yes
O3 . Cu3 . Cu6 . 80.1(2) yes
Cu5 . Cu3 . Cu6 . 54.06(3) yes
O10 2_666 Cu3 . Cu7 . 141.3(2) yes
O29 2_666 Cu3 . Cu7 . 72.1(2) yes
O2 . Cu3 . Cu7 . 30.9(2) yes
O3 . Cu3 . Cu7 . 111.9(3) yes
Cu5 . Cu3 . Cu7 . 62.22(4) yes
O10 2_666 Cu3 . Cu13 . 71.9(2) yes
O29 2_666 Cu3 . Cu13 . 141.4(2) yes
O2 . Cu3 . Cu13 . 106.6(2) yes
O3 . Cu3 . Cu13 . 32.2(2) yes
Cu5 . Cu3 . Cu13 . 62.82(4) yes
O10 2_666 Cu3 . O421 . 81.2(3) yes
O29 2_666 Cu3 . O421 . 110.0(4) yes
O2 . Cu3 . O421 . 107.7(3) yes
O3 . Cu3 . O421 . 71.6(5) yes
Cu5 . Cu3 . O421 . 105.5(4) yes
Cu6 . Cu3 . Cu7 . 58.62(4) yes
Cu6 . Cu3 . Cu13 . 108.99(5) yes
Cu7 . Cu3 . Cu13 . 115.41(5) yes
Cu6 . Cu3 . O421 . 77.5(3) yes
Cu7 . Cu3 . O421 . 133.4(2) yes
Cu13 . Cu3 . O421 . 91.9(3) yes
Cu7 2_666 Cu4 . Cu1 . 87.56(5) yes
Cu7 2_666 Cu4 . O31 . 57.9(2) yes
Cu1 . Cu4 . O31 . 59.1(2) yes
Cu7 2_666 Cu4 . O12 . 81.29(19) yes
Cu1 . Cu4 . O12 . 37.02(19) yes
O31 . Cu4 . O12 . 86.4(3) yes
Cu7 2_666 Cu4 . O34 . 153.5(3) yes
Cu1 . Cu4 . O34 . 75.2(2) yes
O31 . Cu4 . O34 . 95.7(3) yes
O12 . Cu4 . O34 . 95.8(3) yes
Cu7 2_666 Cu4 . O4 . 33.9(2) yes
Cu1 . Cu4 . O4 . 114.4(2) yes
O31 . Cu4 . O4 . 90.4(3) yes
O12 . Cu4 . O4 . 92.0(3) yes
O34 . Cu4 . O4 . 170.4(3) yes
Cu7 2_666 Cu4 . O11 . 95.3(3) yes
Cu1 . Cu4 . O11 . 151.6(3) yes
O31 . Cu4 . O11 . 98.8(4) yes
O12 . Cu4 . O11 . 171.1(3) yes
O34 . Cu4 . O11 . 91.0(3) yes
Cu7 2_666 Cu4 . Cu8 . 60.48(5) yes
Cu1 . Cu4 . Cu8 . 147.20(7) yes
O31 . Cu4 . Cu8 . 94.6(2) yes
O12 . Cu4 . Cu8 . 132.69(19) yes
O34 . Cu4 . Cu8 . 131.0(2) yes
Cu7 2_666 Cu4 . Cu9 . 62.95(4) yes
Cu1 . Cu4 . Cu9 . 110.55(6) yes
O31 . Cu4 . Cu9 . 119.9(2) yes
O12 . Cu4 . Cu9 . 75.34(19) yes
O34 . Cu4 . Cu9 . 141.9(3) yes
O4 . Cu4 . O11 . 80.8(3) yes
O4 . Cu4 . Cu8 . 40.8(2) yes
O11 . Cu4 . Cu8 . 40.0(2) yes
O4 . Cu4 . Cu9 . 35.7(2) yes
O11 . Cu4 . Cu9 . 95.7(3) yes
Cu8 . Cu4 . Cu9 . 63.31(5) yes
Cu7 2_666 Cu5 . Cu9 2_666 118.66(4) yes
Cu7 2_666 Cu5 . O3 2_666 105.3(2) yes
Cu9 2_666 Cu5 . O3 2_666 104.5(2) yes
Cu7 2_666 Cu5 . O3 . 74.7(2) yes
Cu9 2_666 Cu5 . O3 . 75.5(2) yes
O3 2_666 Cu5 . O3 . 179.99 yes
Cu7 2_666 Cu5 . Cu2 2_666 123.98(4) yes
Cu9 2_666 Cu5 . Cu2 2_666 63.93(4) yes
O3 2_666 Cu5 . Cu2 2_666 40.6(2) yes
O3 . Cu5 . Cu2 2_666 139.4(2) yes
Cu7 2_666 Cu5 . Cu2 . 56.02(4) yes
Cu9 2_666 Cu5 . Cu2 . 116.07(4) yes
O3 2_666 Cu5 . Cu2 . 139.4(2) yes
O3 . Cu5 . Cu2 . 40.6(2) yes
Cu2 2_666 Cu5 . Cu2 . 180.00 yes
Cu7 2_666 Cu5 . O14 . 106.7(2) yes
Cu9 2_666 Cu5 . O14 . 34.2(2) yes
O3 2_666 Cu5 . O14 . 77.7(3) yes
O3 . Cu5 . O14 . 102.3(3) yes
Cu2 2_666 Cu5 . O14 . 40.86(19) yes
Cu7 2_666 Cu5 . O14 2_666 73.3(2) yes
Cu9 2_666 Cu5 . O14 2_666 145.8(2) yes
O3 2_666 Cu5 . O14 2_666 102.3(3) yes
O3 . Cu5 . O14 2_666 77.7(3) yes
Cu2 2_666 Cu5 . O14 2_666 139.14(19) yes
Cu7 2_666 Cu5 . Cu3 2_666 64.70(4) yes
Cu9 2_666 Cu5 . Cu3 2_666 124.15(4) yes
O3 2_666 Cu5 . Cu3 2_666 40.6(2) yes
O3 . Cu5 . Cu3 2_666 139.4(2) yes
Cu2 2_666 Cu5 . Cu3 2_666 70.57(4) yes
Cu7 2_666 Cu5 . Cu3 . 115.30(4) yes
Cu9 2_666 Cu5 . Cu3 . 55.85(4) yes
O3 2_666 Cu5 . Cu3 . 139.4(2) yes
O3 . Cu5 . Cu3 . 40.6(2) yes
Cu2 2_666 Cu5 . Cu3 . 109.43(4) yes
Cu7 2_666 Cu5 . O2 2_666 34.0(2) yes
Cu9 2_666 Cu5 . O2 2_666 107.41(19) yes
O3 2_666 Cu5 . O2 2_666 78.1(3) yes
O3 . Cu5 . O2 2_666 101.9(3) yes
Cu2 2_666 Cu5 . O2 2_666 90.0(2) yes
Cu7 2_666 Cu5 . O2 . 146.0(2) yes
Cu9 2_666 Cu5 . O2 . 72.59(19) yes
O3 2_666 Cu5 . O2 . 101.9(3) yes
O3 . Cu5 . O2 . 78.1(3) yes
Cu2 2_666 Cu5 . O2 . 90.0(2) yes
Cu7 2_666 Cu5 . Cu6 . 115.92(4) yes
Cu9 2_666 Cu5 . Cu6 . 114.76(4) yes
O3 2_666 Cu5 . Cu6 . 92.7(2) yes
O3 . Cu5 . Cu6 . 87.3(2) yes
Cu2 2_666 Cu5 . Cu6 . 109.52(4) yes
Cu7 2_666 Cu5 . Cu7 . 180.00 yes
Cu9 2_666 Cu5 . Cu7 . 61.34(4) yes
O3 2_666 Cu5 . Cu7 . 74.7(2) yes
O3 . Cu5 . Cu7 . 105.3(2) yes
Cu2 2_666 Cu5 . Cu7 . 56.02(4) yes
Cu7 2_666 Cu5 . Cu9 . 61.34(4) yes
Cu9 2_666 Cu5 . Cu9 . 180.00 yes
O3 2_666 Cu5 . Cu9 . 75.5(2) yes
O3 . Cu5 . Cu9 . 104.5(2) yes
Cu2 2_666 Cu5 . Cu9 . 116.07(4) yes
Cu2 . Cu5 . O14 . 139.14(19) yes
Cu2 . Cu5 . O14 2_666 40.86(19) yes
O14 . Cu5 . O14 2_666 179.99 yes
Cu2 . Cu5 . Cu3 2_666 109.43(4) yes
O14 . Cu5 . Cu3 2_666 89.9(2) yes
O14 2_666 Cu5 . Cu3 2_666 90.1(2) yes
Cu2 . Cu5 . Cu3 . 70.57(4) yes
O14 . Cu5 . Cu3 . 90.1(2) yes
O14 2_666 Cu5 . Cu3 . 89.9(2) yes
Cu3 2_666 Cu5 . Cu3 . 180.00 yes
Cu2 . Cu5 . O2 2_666 90.0(2) yes
O14 . Cu5 . O2 2_666 81.4(3) yes
O14 2_666 Cu5 . O2 2_666 98.6(3) yes
Cu3 2_666 Cu5 . O2 2_666 41.3(2) yes
Cu3 . Cu5 . O2 2_666 138.7(2) yes
Cu2 . Cu5 . O2 . 90.0(2) yes
O14 . Cu5 . O2 . 98.6(3) yes
O14 2_666 Cu5 . O2 . 81.4(3) yes
Cu3 2_666 Cu5 . O2 . 138.7(2) yes
Cu3 . Cu5 . O2 . 41.3(2) yes
Cu2 . Cu5 . Cu6 . 70.48(4) yes
O14 . Cu5 . Cu6 . 137.3(2) yes
O14 2_666 Cu5 . Cu6 . 42.7(2) yes
Cu3 2_666 Cu5 . Cu6 . 109.59(4) yes
Cu3 . Cu5 . Cu6 . 70.41(4) yes
Cu2 . Cu5 . Cu7 . 123.98(4) yes
O14 . Cu5 . Cu7 . 73.3(2) yes
O14 2_666 Cu5 . Cu7 . 106.7(2) yes
Cu3 2_666 Cu5 . Cu7 . 115.30(4) yes
Cu3 . Cu5 . Cu7 . 64.70(4) yes
Cu2 . Cu5 . Cu9 . 63.93(4) yes
O14 . Cu5 . Cu9 . 145.8(2) yes
O14 2_666 Cu5 . Cu9 . 34.2(2) yes
Cu3 2_666 Cu5 . Cu9 . 55.85(4) yes
Cu3 . Cu5 . Cu9 . 124.15(4) yes
O2 2_666 Cu5 . O2 . 179.99 yes
O2 2_666 Cu5 . Cu6 . 137.79(19) yes
O2 . Cu5 . Cu6 . 42.21(19) yes
O2 2_666 Cu5 . Cu7 . 146.0(2) yes
O2 . Cu5 . Cu7 . 34.0(2) yes
Cu6 . Cu5 . Cu7 . 64.08(4) yes
O2 2_666 Cu5 . Cu9 . 72.59(19) yes
O2 . Cu5 . Cu9 . 107.41(19) yes
Cu6 . Cu5 . Cu9 . 65.24(4) yes
Cu7 . Cu5 . Cu9 . 118.66(4) yes
Cu3 . Cu6 . Cu13 2_666 113.07(6) yes
Cu3 . Cu6 . O6 . 107.2(2) yes
Cu13 2_666 Cu6 . O6 . 86.7(2) yes
Cu3 . Cu6 . Cu5 . 55.54(3) yes
Cu13 2_666 Cu6 . Cu5 . 67.60(4) yes
O6 . Cu6 . Cu5 . 133.3(2) yes
Cu3 . Cu6 . O7 . 156.3(2) yes
Cu13 2_666 Cu6 . O7 . 89.6(2) yes
O6 . Cu6 . O7 . 79.8(3) yes
Cu5 . Cu6 . O7 . 135.0(2) yes
Cu3 . Cu6 . O14 2_666 80.8(2) yes
Cu13 2_666 Cu6 . O14 2_666 84.6(2) yes
O6 . Cu6 . O14 2_666 170.1(3) yes
Cu5 . Cu6 . O14 2_666 46.5(2) yes
O7 . Cu6 . O14 2_666 95.3(3) yes
Cu3 . Cu6 . O2 . 30.3(2) yes
Cu13 2_666 Cu6 . O2 . 84.5(2) yes
O6 . Cu6 . O2 . 96.4(3) yes
Cu5 . Cu6 . O2 . 45.0(2) yes
O7 . Cu6 . O2 . 173.3(3) yes
Cu3 . Cu6 . Cu7 . 60.15(4) yes
Cu13 2_666 Cu6 . Cu7 . 64.96(5) yes
O6 . Cu6 . Cu7 . 70.5(2) yes
Cu5 . Cu6 . Cu7 . 63.40(4) yes
O7 . Cu6 . Cu7 . 141.3(2) yes
Cu3 . Cu6 . Cu12 . 164.28(6) yes
Cu13 2_666 Cu6 . Cu12 . 60.12(5) yes
O6 . Cu6 . Cu12 . 87.1(2) yes
Cu5 . Cu6 . Cu12 . 109.88(5) yes
O7 . Cu6 . Cu12 . 30.7(2) yes
Cu3 . Cu6 . Cu14 . 137.67(6) yes
Cu13 2_666 Cu6 . Cu14 . 94.25(6) yes
O6 . Cu6 . Cu14 . 40.3(2) yes
Cu5 . Cu6 . Cu14 . 161.84(6) yes
O7 . Cu6 . Cu14 . 40.5(2) yes
Cu3 . Cu6 . O160 . 51.6(2) yes
Cu13 2_666 Cu6 . O160 . 159.1(3) yes
O6 . Cu6 . O160 . 85.5(3) yes
Cu5 . Cu6 . O160 . 104.7(2) yes
O7 . Cu6 . O160 . 108.0(3) yes
O14 2_666 Cu6 . O2 . 87.5(3) yes
O14 2_666 Cu6 . Cu7 . 109.8(2) yes
O2 . Cu6 . Cu7 . 32.3(2) yes
O14 2_666 Cu6 . Cu12 . 84.4(2) yes
O2 . Cu6 . Cu12 . 144.3(2) yes
Cu7 . Cu6 . Cu12 . 121.38(5) yes
O14 2_666 Cu6 . Cu14 . 135.7(2) yes
O2 . Cu6 . Cu14 . 136.6(2) yes
Cu7 . Cu6 . Cu14 . 109.56(6) yes
Cu12 . Cu6 . Cu14 . 57.96(5) yes
O14 2_666 Cu6 . O160 . 104.3(3) yes
O2 . Cu6 . O160 . 77.1(3) yes
Cu7 . Cu6 . O160 . 94.1(3) yes
Cu12 . Cu6 . O160 . 138.5(2) yes
Cu14 . Cu6 . O160 . 92.2(2) yes
Cu5 . Cu7 . Cu6 . 52.52(3) yes
Cu5 . Cu7 . Cu15 2_666 108.15(5) yes
Cu6 . Cu7 . Cu15 2_666 104.59(5) yes
Cu5 . Cu7 . Cu4 2_666 109.46(5) yes
Cu6 . Cu7 . Cu4 2_666 160.58(6) yes
Cu15 2_666 Cu7 . Cu4 2_666 87.24(5) yes
Cu5 . Cu7 . Cu3 . 53.09(3) yes
Cu6 . Cu7 . Cu3 . 61.22(4) yes
Cu15 2_666 Cu7 . Cu3 . 160.56(6) yes
Cu4 2_666 Cu7 . Cu3 . 103.26(5) yes
Cu5 . Cu7 . Cu13 2_666 58.82(3) yes
Cu6 . Cu7 . Cu13 2_666 52.75(4) yes
Cu15 2_666 Cu7 . Cu13 2_666 57.15(4) yes
Cu4 2_666 Cu7 . Cu13 2_666 128.24(6) yes
Cu3 . Cu7 . Cu13 2_666 104.10(5) yes
Cu5 . Cu7 . Cu8 2_666 110.95(5) yes
Cu6 . Cu7 . Cu8 2_666 119.47(6) yes
Cu15 2_666 Cu7 . Cu8 2_666 133.08(6) yes
Cu4 2_666 Cu7 . Cu8 2_666 55.96(4) yes
Cu3 . Cu7 . Cu8 2_666 65.38(4) yes
Cu5 . Cu7 . O30 . 169.3(2) yes
Cu6 . Cu7 . O30 . 118.1(2) yes
Cu15 2_666 Cu7 . O30 . 78.1(2) yes
Cu4 2_666 Cu7 . O30 . 79.0(2) yes
Cu3 . Cu7 . O30 . 119.6(2) yes
Cu5 . Cu7 . Cu2 2_666 56.79(4) yes
Cu6 . Cu7 . Cu2 2_666 100.46(5) yes
Cu15 2_666 Cu7 . Cu2 2_666 67.63(5) yes
Cu4 2_666 Cu7 . Cu2 2_666 69.45(5) yes
Cu3 . Cu7 . Cu2 2_666 100.43(5) yes
Cu5 . Cu7 . C23 2_666 165.2(2) yes
Cu6 . Cu7 . C23 2_666 137.0(2) yes
Cu15 2_666 Cu7 . C23 2_666 60.9(2) yes
Cu4 2_666 Cu7 . C23 2_666 62.2(2) yes
Cu3 . Cu7 . C23 2_666 138.5(2) yes
Cu5 . Cu7 . O31 2_666 139.28(18) yes
Cu6 . Cu7 . O31 2_666 149.38(19) yes
Cu15 2_666 Cu7 . O31 2_666 48.03(17) yes
Cu4 2_666 Cu7 . O31 2_666 48.28(18) yes
Cu3 . Cu7 . O31 2_666 148.76(18) yes
Cu5 . Cu7 . O2 . 36.3(2) yes
Cu6 . Cu7 . O2 . 32.5(2) yes
Cu15 2_666 Cu7 . O2 . 130.9(2) yes
Cu4 2_666 Cu7 . O2 . 129.1(2) yes
Cu3 . Cu7 . O2 . 31.2(2) yes
Cu5 . Cu7 . Cu16 . 110.69(5) yes
Cu6 . Cu7 . Cu16 . 67.14(5) yes
Cu15 2_666 Cu7 . Cu16 . 55.52(5) yes
Cu4 2_666 Cu7 . Cu16 . 131.76(6) yes
Cu3 . Cu7 . Cu16 . 121.96(6) yes
Cu13 2_666 Cu7 . Cu8 2_666 169.28(6) yes
Cu13 2_666 Cu7 . O30 . 121.4(2) yes
Cu8 2_666 Cu7 . O30 . 67.9(2) yes
Cu13 2_666 Cu7 . Cu2 2_666 62.95(5) yes
Cu8 2_666 Cu7 . Cu2 2_666 115.45(6) yes
O30 . Cu7 . Cu2 2_666 133.7(2) yes
Cu13 2_666 Cu7 . C23 2_666 115.3(2) yes
Cu8 2_666 Cu7 . C23 2_666 75.4(2) yes
O30 . Cu7 . C23 2_666 25.2(3) yes
Cu2 2_666 Cu7 . C23 2_666 108.5(2) yes
Cu13 2_666 Cu7 . O31 2_666 104.80(18) yes
Cu8 2_666 Cu7 . O31 2_666 85.13(18) yes
O30 . Cu7 . O31 2_666 51.3(3) yes
Cu2 2_666 Cu7 . O31 2_666 82.49(18) yes
C23 2_666 Cu7 . O31 2_666 26.0(3) yes
Cu13 2_666 Cu7 . O2 . 73.8(2) yes
Cu8 2_666 Cu7 . O2 . 96.0(2) yes
O30 . Cu7 . O2 . 133.2(3) yes
Cu2 2_666 Cu7 . O2 . 93.0(2) yes
C23 2_666 Cu7 . O2 . 158.5(3) yes
Cu13 2_666 Cu7 . Cu16 . 58.90(4) yes
Cu8 2_666 Cu7 . Cu16 . 127.53(6) yes
O30 . Cu7 . Cu16 . 65.2(2) yes
Cu2 2_666 Cu7 . Cu16 . 113.54(6) yes
C23 2_666 Cu7 . Cu16 . 72.4(2) yes
O31 2_666 Cu7 . O2 . 175.4(3) yes
O31 2_666 Cu7 . Cu16 . 83.62(19) yes
O2 . Cu7 . Cu16 . 99.1(2) yes
O37 . Cu8 . Cu7 2_666 115.5(3) yes
O37 . Cu8 . Cu3 2_666 74.3(2) yes
Cu7 2_666 Cu8 . Cu3 2_666 60.14(4) yes
O37 . Cu8 . Cu4 . 89.9(3) yes
Cu7 2_666 Cu8 . Cu4 . 63.56(5) yes
Cu3 2_666 Cu8 . Cu4 . 104.79(5) yes
O37 . Cu8 . O29 . 85.0(3) yes
Cu7 2_666 Cu8 . O29 . 77.2(2) yes
Cu3 2_666 Cu8 . O29 . 29.77(19) yes
Cu4 . Cu8 . O29 . 133.5(2) yes
O37 . Cu8 . O28 . 105.3(4) yes
Cu7 2_666 Cu8 . O28 . 137.1(3) yes
Cu3 2_666 Cu8 . O28 . 123.9(2) yes
Cu4 . Cu8 . O28 . 131.2(3) yes
O29 . Cu8 . O28 . 94.5(3) yes
O37 . Cu8 . O4 . 84.9(3) yes
Cu7 2_666 Cu8 . O4 . 36.2(2) yes
Cu3 2_666 Cu8 . O4 . 64.58(19) yes
Cu4 . Cu8 . O4 . 40.67(19) yes
O29 . Cu8 . O4 . 92.8(3) yes
O37 . Cu8 . O11 . 92.7(4) yes
Cu7 2_666 Cu8 . O11 . 97.8(3) yes
Cu3 2_666 Cu8 . O11 . 143.1(3) yes
Cu4 . Cu8 . O11 . 39.6(2) yes
O29 . Cu8 . O11 . 172.9(3) yes
O37 . Cu8 . Cu9 . 52.8(3) yes
Cu7 2_666 Cu8 . Cu9 . 63.15(4) yes
Cu3 2_666 Cu8 . Cu9 . 51.31(4) yes
Cu4 . Cu8 . Cu9 . 60.87(5) yes
O29 . Cu8 . Cu9 . 80.06(19) yes
O37 . Cu8 . Cu10 . 60.3(2) yes
Cu7 2_666 Cu8 . Cu10 . 112.34(6) yes
Cu3 2_666 Cu8 . Cu10 . 54.11(4) yes
Cu4 . Cu8 . Cu10 . 145.94(7) yes
O29 . Cu8 . Cu10 . 36.9(2) yes
O28 . Cu8 . O4 . 167.9(3) yes
O28 . Cu8 . O11 . 92.6(4) yes
O4 . Cu8 . O11 . 80.3(3) yes
O28 . Cu8 . Cu9 . 157.6(3) yes
O4 . Cu8 . Cu9 . 34.0(2) yes
O11 . Cu8 . Cu9 . 93.2(3) yes
O28 . Cu8 . Cu10 . 76.6(2) yes
O4 . Cu8 . Cu10 . 114.7(2) yes
O11 . Cu8 . Cu10 . 145.7(3) yes
Cu9 . Cu8 . Cu10 . 86.57(5) yes
Cu5 . Cu9 . Cu2 . 53.73(3) yes
Cu5 . Cu9 . Cu8 . 108.95(5) yes
Cu2 . Cu9 . Cu8 . 103.78(5) yes
Cu5 . Cu9 . Cu13 2_666 58.78(3) yes
Cu2 . Cu9 . Cu13 2_666 104.38(5) yes
Cu8 . Cu9 . Cu13 2_666 127.46(6) yes
Cu5 . Cu9 . Cu4 . 111.59(5) yes
Cu2 . Cu9 . Cu4 . 66.02(5) yes
Cu8 . Cu9 . Cu4 . 55.82(4) yes
Cu13 2_666 Cu9 . Cu4 . 170.06(6) yes
Cu5 . Cu9 . O38 . 166.8(3) yes
Cu2 . Cu9 . O38 . 115.5(3) yes
Cu8 . Cu9 . O38 . 79.9(3) yes
Cu13 2_666 Cu9 . O38 . 124.0(3) yes
Cu4 . Cu9 . O38 . 64.8(3) yes
Cu5 . Cu9 . O37 . 140.4(2) yes
Cu2 . Cu9 . O37 . 148.8(2) yes
Cu8 . Cu9 . O37 . 48.95(19) yes
Cu13 2_666 Cu9 . O37 . 105.17(19) yes
Cu4 . Cu9 . O37 . 83.89(19) yes
Cu5 . Cu9 . Cu3 2_666 56.78(4) yes
Cu2 . Cu9 . Cu3 2_666 101.63(5) yes
Cu8 . Cu9 . Cu3 2_666 69.25(5) yes
Cu13 2_666 Cu9 . Cu3 2_666 62.18(5) yes
Cu4 . Cu9 . Cu3 2_666 115.85(6) yes
Cu5 . Cu9 . C41 . 167.2(2) yes
Cu2 . Cu9 . C41 . 135.1(2) yes
Cu8 . Cu9 . C41 . 62.2(2) yes
Cu13 2_666 Cu9 . C41 . 118.0(2) yes
Cu4 . Cu9 . C41 . 72.0(2) yes
Cu5 . Cu9 . O4 . 90.0(2) yes
Cu2 . Cu9 . O4 . 69.1(2) yes
Cu8 . Cu9 . O4 . 34.8(2) yes
Cu13 2_666 Cu9 . O4 . 139.4(2) yes
Cu4 . Cu9 . O4 . 36.4(2) yes
Cu5 . Cu9 . O14 2_666 37.9(2) yes
Cu2 . Cu9 . O14 2_666 31.6(2) yes
Cu8 . Cu9 . O14 2_666 130.4(2) yes
Cu13 2_666 Cu9 . O14 2_666 74.0(2) yes
Cu4 . Cu9 . O14 2_666 96.9(2) yes
Cu5 . Cu9 . O9 . 87.8(2) yes
Cu2 . Cu9 . O9 . 127.8(2) yes
Cu8 . Cu9 . O9 . 123.2(2) yes
Cu13 2_666 Cu9 . O9 . 29.04(19) yes
Cu4 . Cu9 . O9 . 160.2(2) yes
Cu5 . Cu9 . Cu11 . 109.12(5) yes
Cu2 . Cu9 . Cu11 . 161.11(6) yes
Cu8 . Cu9 . Cu11 . 88.87(5) yes
Cu13 2_666 Cu9 . Cu11 . 56.79(4) yes
Cu4 . Cu9 . Cu11 . 132.70(6) yes
Cu5 . Cu9 . Cu12 . 109.74(5) yes
Cu2 . Cu9 . Cu12 . 118.18(6) yes
Cu8 . Cu9 . Cu12 . 134.46(6) yes
Cu13 2_666 Cu9 . Cu12 . 59.76(4) yes
Cu4 . Cu9 . Cu12 . 126.17(6) yes
O38 . Cu9 . O37 . 52.8(3) yes
O38 . Cu9 . Cu3 2_666 136.4(3) yes
O37 . Cu9 . Cu3 2_666 83.63(19) yes
O38 . Cu9 . C41 . 25.9(4) yes
O37 . Cu9 . C41 . 26.8(3) yes
Cu3 2_666 Cu9 . C41 . 110.5(2) yes
O38 . Cu9 . O4 . 92.6(3) yes
O37 . Cu9 . O4 . 81.9(3) yes
Cu3 2_666 Cu9 . O4 . 79.5(2) yes
C41 . Cu9 . O4 . 86.5(3) yes
O38 . Cu9 . O14 2_666 128.9(4) yes
O37 . Cu9 . O14 2_666 178.3(3) yes
Cu3 2_666 Cu9 . O14 2_666 94.7(3) yes
C41 . Cu9 . O14 2_666 154.9(4) yes
O4 . Cu9 . O14 2_666 97.8(3) yes
O38 . Cu9 . O9 . 95.4(3) yes
O37 . Cu9 . O9 . 83.4(3) yes
Cu3 2_666 Cu9 . O9 . 77.7(2) yes
C41 . Cu9 . O9 . 90.0(3) yes
O4 . Cu9 . O9 . 154.1(3) yes
O38 . Cu9 . Cu11 . 80.2(3) yes
O37 . Cu9 . Cu11 . 49.04(19) yes
Cu3 2_666 Cu9 . Cu11 . 69.44(5) yes
C41 . Cu9 . Cu11 . 63.3(2) yes
O4 . Cu9 . Cu11 . 123.1(2) yes
O38 . Cu9 . Cu12 . 67.1(3) yes
O37 . Cu9 . Cu12 . 85.7(2) yes
Cu3 2_666 Cu9 . Cu12 . 115.16(6) yes
C41 . Cu9 . Cu12 . 75.3(2) yes
O4 . Cu9 . Cu12 . 159.6(2) yes
O14 2_666 Cu9 . O9 . 96.2(3) yes
O14 2_666 Cu9 . Cu11 . 130.3(2) yes
O9 . Cu9 . Cu11 . 35.5(2) yes
O14 2_666 Cu9 . Cu12 . 95.1(2) yes
O9 . Cu9 . Cu12 . 37.5(2) yes
Cu11 . Cu9 . Cu12 . 56.20(5) yes
Cu8 . Cu10 . Cu3 2_666 67.91(5) yes
Cu8 . Cu10 . O10 . 97.4(2) yes
Cu3 2_666 Cu10 . O10 . 41.3(2) yes
Cu8 . Cu10 . O29 . 37.3(2) yes
Cu3 2_666 Cu10 . O29 . 40.55(19) yes
O10 . Cu10 . O29 . 81.0(3) yes
Cu8 . Cu10 . O27 . 76.0(2) yes
Cu3 2_666 Cu10 . O27 . 135.4(3) yes
O10 . Cu10 . O27 . 172.8(3) yes
O29 . Cu10 . O27 . 95.0(3) yes
Cu8 . Cu10 . O26 . 134.4(3) yes
Cu3 2_666 Cu10 . O26 . 137.0(3) yes
O10 . Cu10 . O26 . 95.7(3) yes
O29 . Cu10 . O26 . 169.3(3) yes
O27 . Cu10 . O26 . 87.2(4) yes
Cu8 . Cu10 . O37 . 47.55(18) yes
Cu3 2_666 Cu10 . O37 . 76.4(2) yes
O10 . Cu10 . O37 . 75.2(3) yes
O29 . Cu10 . O37 . 74.2(3) yes
O27 . Cu10 . O37 . 98.1(3) yes
Cu8 . Cu10 . Cu11 . 88.52(5) yes
Cu3 2_666 Cu10 . Cu11 . 67.29(5) yes
O10 . Cu10 . Cu11 . 37.4(2) yes
O29 . Cu10 . Cu11 . 95.4(2) yes
O27 . Cu10 . Cu11 . 138.1(3) yes
Cu8 . Cu10 . O181 . 128.2(10) yes
Cu3 2_666 Cu10 . O181 . 88.7(8) yes
O10 . Cu10 . O181 . 92.5(10) yes
O29 . Cu10 . O181 . 95.8(9) yes
O27 . Cu10 . O181 . 93.8(11) yes
O26 . Cu10 . O37 . 95.1(3) yes
O26 . Cu10 . Cu11 . 76.3(3) yes
O37 . Cu10 . Cu11 . 46.95(17) yes
O26 . Cu10 . O181 . 94.5(9) yes
O37 . Cu10 . O181 . 165.1(9) yes
Cu11 . Cu10 . O181 . 125.2(11) yes
Cu8 . Cu10 . Cu3 2_666 67.91(5) yes
Cu8 . Cu10 . O10 . 97.4(2) yes
Cu3 2_666 Cu10 . O10 . 41.3(2) yes
Cu8 . Cu10 . O29 . 37.3(2) yes
Cu3 2_666 Cu10 . O29 . 40.55(19) yes
O10 . Cu10 . O29 . 81.0(3) yes
Cu8 . Cu10 . O27 . 76.0(2) yes
Cu3 2_666 Cu10 . O27 . 135.4(3) yes
O10 . Cu10 . O27 . 172.8(3) yes
O29 . Cu10 . O27 . 95.0(3) yes
Cu8 . Cu10 . O26 . 134.4(3) yes
Cu3 2_666 Cu10 . O26 . 137.0(3) yes
O10 . Cu10 . O26 . 95.7(3) yes
O29 . Cu10 . O26 . 169.3(3) yes
O27 . Cu10 . O26 . 87.2(4) yes
Cu8 . Cu10 . O37 . 47.55(18) yes
Cu3 2_666 Cu10 . O37 . 76.4(2) yes
O10 . Cu10 . O37 . 75.2(3) yes
O29 . Cu10 . O37 . 74.2(3) yes
O27 . Cu10 . O37 . 98.1(3) yes
Cu8 . Cu10 . Cu11 . 88.52(5) yes
Cu3 2_666 Cu10 . Cu11 . 67.29(5) yes
O10 . Cu10 . Cu11 . 37.4(2) yes
O29 . Cu10 . Cu11 . 95.4(2) yes
O27 . Cu10 . Cu11 . 138.1(3) yes
Cu8 . Cu10 . O180 . 129.8(12) yes
Cu3 2_666 Cu10 . O180 . 90.8(9) yes
O10 . Cu10 . O180 . 93.6(12) yes
O29 . Cu10 . O180 . 97.8(10) yes
O27 . Cu10 . O180 . 92.8(13) yes
O26 . Cu10 . O37 . 95.1(3) yes
O26 . Cu10 . Cu11 . 76.3(3) yes
O37 . Cu10 . Cu11 . 46.95(17) yes
O26 . Cu10 . O180 . 92.5(11) yes
O37 . Cu10 . O180 . 167.0(10) yes
Cu11 . Cu10 . O180 . 125.6(14) yes
Cu10 . Cu11 . O37 . 59.9(2) yes
Cu10 . Cu11 . Cu9 . 86.53(5) yes
O37 . Cu11 . Cu9 . 53.3(3) yes
Cu10 . Cu11 . Cu13 2_666 110.60(6) yes
O37 . Cu11 . Cu13 2_666 117.0(3) yes
Cu9 . Cu11 . Cu13 2_666 64.55(5) yes
Cu10 . Cu11 . Cu3 2_666 53.98(4) yes
O37 . Cu11 . Cu3 2_666 74.6(2) yes
Cu9 . Cu11 . Cu3 2_666 51.60(4) yes
Cu13 2_666 Cu11 . Cu3 2_666 59.02(4) yes
Cu10 . Cu11 . O10 . 37.2(2) yes
O37 . Cu11 . O10 . 86.4(3) yes
Cu9 . Cu11 . O10 . 81.9(2) yes
Cu13 2_666 Cu11 . O10 . 75.5(2) yes
Cu3 2_666 Cu11 . O10 . 31.18(19) yes
Cu10 . Cu11 . O9 . 113.7(2) yes
O37 . Cu11 . O9 . 86.6(3) yes
Cu9 . Cu11 . O9 . 34.5(2) yes
Cu13 2_666 Cu11 . O9 . 36.40(19) yes
Cu3 2_666 Cu11 . O9 . 63.1(2) yes
Cu10 . Cu11 . O25 . 75.6(2) yes
O37 . Cu11 . O25 . 98.5(4) yes
Cu9 . Cu11 . O25 . 151.7(3) yes
Cu13 2_666 Cu11 . O25 . 142.3(3) yes
Cu3 2_666 Cu11 . O25 . 125.6(2) yes
Cu10 . Cu11 . O8 . 151.6(3) yes
O37 . Cu11 . O8 . 98.4(4) yes
Cu9 . Cu11 . O8 . 94.5(3) yes
Cu13 2_666 Cu11 . O8 . 95.2(3) yes
Cu3 2_666 Cu11 . O8 . 142.8(3) yes
Cu10 . Cu11 . Cu12 . 146.28(7) yes
O37 . Cu11 . Cu12 . 91.7(3) yes
Cu9 . Cu11 . Cu12 . 60.67(5) yes
Cu13 2_666 Cu11 . Cu12 . 64.17(5) yes
Cu3 2_666 Cu11 . Cu12 . 103.93(5) yes
O10 . Cu11 . O9 . 92.1(3) yes
O10 . Cu11 . O25 . 95.8(3) yes
O9 . Cu11 . O25 . 170.8(3) yes
O10 . Cu11 . O8 . 170.7(3) yes
O9 . Cu11 . O8 . 80.3(3) yes
O25 . Cu11 . O8 . 91.4(4) yes
O10 . Cu11 . Cu12 . 133.4(2) yes
O9 . Cu11 . Cu12 . 41.3(2) yes
O25 . Cu11 . Cu12 . 130.4(3) yes
O8 . Cu11 . Cu12 . 39.0(3) yes
O23 . Cu12 . Cu9 . 117.8(3) yes
O23 . Cu12 . Cu6 . 76.1(2) yes
Cu9 . Cu12 . Cu6 . 60.57(4) yes
O23 . Cu12 . Cu11 . 90.5(3) yes
Cu9 . Cu12 . Cu11 . 63.13(5) yes
Cu6 . Cu12 . Cu11 . 104.57(6) yes
O23 . Cu12 . O7 . 86.7(3) yes
Cu9 . Cu12 . O7 . 78.0(2) yes
Cu6 . Cu12 . O7 . 30.67(19) yes
Cu11 . Cu12 . O7 . 134.0(2) yes
O23 . Cu12 . O9 . 86.3(4) yes
Cu9 . Cu12 . O9 . 36.3(2) yes
Cu6 . Cu12 . O9 . 63.82(19) yes
Cu11 . Cu12 . O9 . 41.14(19) yes
O7 . Cu12 . O9 . 92.9(3) yes
O23 . Cu12 . O22 . 103.0(4) yes
Cu9 . Cu12 . O22 . 137.5(3) yes
Cu6 . Cu12 . O22 . 124.1(2) yes
Cu11 . Cu12 . O22 . 131.2(2) yes
O7 . Cu12 . O22 . 93.9(3) yes
O23 . Cu12 . O8 . 91.6(4) yes
Cu9 . Cu12 . O8 . 97.6(3) yes
Cu6 . Cu12 . O8 . 143.1(3) yes
Cu11 . Cu12 . O8 . 39.9(3) yes
O7 . Cu12 . O8 . 173.7(3) yes
O9 . Cu12 . O22 . 168.8(3) yes
O9 . Cu12 . O8 . 81.0(3) yes
O22 . Cu12 . O8 . 92.4(4) yes
Cu3 . Cu13 . Cu2 . 62.55(4) yes
Cu3 . Cu13 . Cu16 2_666 161.41(6) yes
Cu2 . Cu13 . Cu16 2_666 102.43(5) yes
Cu3 . Cu13 . Cu7 2_666 104.74(5) yes
Cu2 . Cu13 . Cu7 2_666 52.26(4) yes
Cu16 2_666 Cu13 . Cu7 2_666 56.81(4) yes
Cu3 . Cu13 . Cu9 2_666 52.08(4) yes
Cu2 . Cu13 . Cu9 2_666 104.38(5) yes
Cu16 2_666 Cu13 . Cu9 2_666 129.09(6) yes
Cu7 2_666 Cu13 . Cu9 2_666 112.78(5) yes
Cu3 . Cu13 . Cu11 2_666 66.01(5) yes
Cu2 . Cu13 . Cu11 2_666 122.16(6) yes
Cu16 2_666 Cu13 . Cu11 2_666 132.16(6) yes
Cu7 2_666 Cu13 . Cu11 2_666 169.86(6) yes
Cu9 2_666 Cu13 . Cu11 2_666 58.66(4) yes
Cu3 . Cu13 . O24 . 116.0(3) yes
Cu2 . Cu13 . O24 . 119.5(3) yes
Cu16 2_666 Cu13 . O24 . 80.3(3) yes
Cu7 2_666 Cu13 . O24 . 125.7(3) yes
Cu9 2_666 Cu13 . O24 . 120.2(3) yes
Cu3 . Cu13 . O23 2_666 148.3(2) yes
Cu2 . Cu13 . O23 2_666 148.6(2) yes
Cu16 2_666 Cu13 . O23 2_666 48.66(19) yes
Cu7 2_666 Cu13 . O23 2_666 104.57(19) yes
Cu9 2_666 Cu13 . O23 2_666 104.6(2) yes
Cu3 . Cu13 . Cu6 2_666 100.16(5) yes
Cu2 . Cu13 . Cu6 2_666 99.59(5) yes
Cu16 2_666 Cu13 . Cu6 2_666 70.30(5) yes
Cu7 2_666 Cu13 . Cu6 2_666 62.29(5) yes
Cu9 2_666 Cu13 . Cu6 2_666 63.13(5) yes
Cu3 . Cu13 . C65 2_666 135.7(2) yes
Cu2 . Cu13 . C65 2_666 138.7(2) yes
Cu16 2_666 Cu13 . C65 2_666 62.8(2) yes
Cu7 2_666 Cu13 . C65 2_666 118.0(2) yes
Cu9 2_666 Cu13 . C65 2_666 114.7(2) yes
Cu3 . Cu13 . O3 . 31.8(2) yes
Cu2 . Cu13 . O3 . 31.1(2) yes
Cu16 2_666 Cu13 . O3 . 131.5(2) yes
Cu7 2_666 Cu13 . O3 . 75.7(3) yes
Cu9 2_666 Cu13 . O3 . 76.1(2) yes
Cu3 . Cu13 . O1 2_666 128.8(2) yes
Cu2 . Cu13 . O1 2_666 67.3(2) yes
Cu16 2_666 Cu13 . O1 2_666 35.2(2) yes
Cu7 2_666 Cu13 . O1 2_666 29.6(2) yes
Cu9 2_666 Cu13 . O1 2_666 139.2(2) yes
Cu3 . Cu13 . Cu15 . 119.58(6) yes
Cu2 . Cu13 . Cu15 . 64.41(5) yes
Cu16 2_666 Cu13 . Cu15 . 55.67(5) yes
Cu7 2_666 Cu13 . Cu15 . 59.59(4) yes
Cu9 2_666 Cu13 . Cu15 . 168.64(6) yes
Cu11 2_666 Cu13 . O24 . 64.0(3) yes
Cu11 2_666 Cu13 . O23 2_666 83.72(19) yes
O24 . Cu13 . O23 2_666 52.4(3) yes
Cu11 2_666 Cu13 . Cu6 2_666 113.93(6) yes
O24 . Cu13 . Cu6 2_666 135.4(3) yes
O23 2_666 Cu13 . Cu6 2_666 83.0(2) yes
Cu11 2_666 Cu13 . C65 2_666 71.9(2) yes
O24 . Cu13 . C65 2_666 26.1(4) yes
O23 2_666 Cu13 . C65 2_666 26.3(3) yes
Cu6 2_666 Cu13 . C65 2_666 109.3(2) yes
Cu11 2_666 Cu13 . O3 . 96.1(2) yes
O24 . Cu13 . O3 . 126.5(4) yes
O23 2_666 Cu13 . O3 . 178.9(4) yes
Cu6 2_666 Cu13 . O3 . 98.0(3) yes
C65 2_666 Cu13 . O3 . 152.6(4) yes
Cu11 2_666 Cu13 . O1 2_666 160.3(2) yes
O24 . Cu13 . O1 2_666 96.4(3) yes
O23 2_666 Cu13 . O1 2_666 82.8(3) yes
Cu6 2_666 Cu13 . O1 2_666 78.6(2) yes
C65 2_666 Cu13 . O1 2_666 89.8(3) yes
Cu11 2_666 Cu13 . Cu15 . 127.85(6) yes
O24 . Cu13 . Cu15 . 69.4(3) yes
O23 2_666 Cu13 . Cu15 . 86.0(2) yes
Cu6 2_666 Cu13 . Cu15 . 115.27(6) yes
C65 2_666 Cu13 . Cu15 . 76.6(2) yes
O3 . Cu13 . O1 2_666 97.1(3) yes
O3 . Cu13 . Cu15 . 93.3(2) yes
O1 2_666 Cu13 . Cu15 . 36.8(2) yes
Cu6 . Cu14 . O7 . 40.31(19) yes
Cu6 . Cu14 . O6 . 41.7(2) yes
O7 . Cu14 . O6 . 81.1(3) yes
Cu6 . Cu14 . O21 . 134.2(3) yes
O7 . Cu14 . O21 . 94.1(3) yes
O6 . Cu14 . O21 . 173.1(3) yes
Cu6 . Cu14 . O20 . 138.4(2) yes
O7 . Cu14 . O20 . 170.6(3) yes
O6 . Cu14 . O20 . 96.7(3) yes
O21 . Cu14 . O20 . 87.2(3) yes
Cu6 . Cu14 . O23 . 78.1(2) yes
O7 . Cu14 . O23 . 76.9(3) yes
O6 . Cu14 . O23 . 75.0(3) yes
O21 . Cu14 . O23 . 99.2(3) yes
O20 . Cu14 . O23 . 93.7(3) yes
Cu6 . Cu14 . O151 . 83.8(7) yes
O7 . Cu14 . O151 . 94.6(10) yes
O6 . Cu14 . O151 . 86.1(6) yes
O21 . Cu14 . O151 . 99.3(7) yes
O20 . Cu14 . O151 . 94.4(10) yes
O23 . Cu14 . O151 . 160.2(6) yes
Cu6 . Cu14 . O7 . 40.31(19) yes
Cu6 . Cu14 . O6 . 41.7(2) yes
O7 . Cu14 . O6 . 81.1(3) yes
Cu6 . Cu14 . O21 . 134.2(3) yes
O7 . Cu14 . O21 . 94.1(3) yes
O6 . Cu14 . O21 . 173.1(3) yes
Cu6 . Cu14 . O20 . 138.4(2) yes
O7 . Cu14 . O20 . 170.6(3) yes
O6 . Cu14 . O20 . 96.7(3) yes
O21 . Cu14 . O20 . 87.2(3) yes
Cu6 . Cu14 . O23 . 78.1(2) yes
O7 . Cu14 . O23 . 76.9(3) yes
O6 . Cu14 . O23 . 75.0(3) yes
O21 . Cu14 . O23 . 99.2(3) yes
O20 . Cu14 . O23 . 93.7(3) yes
Cu6 . Cu14 . O150 . 88.4(11) yes
O7 . Cu14 . O150 . 94.6(15) yes
O6 . Cu14 . O150 . 93.3(10) yes
O21 . Cu14 . O150 . 92.0(11) yes
O20 . Cu14 . O150 . 94.7(15) yes
O23 . Cu14 . O150 . 166.3(11) yes
Cu7 2_666 Cu15 . Cu1 . 87.45(5) yes
Cu7 2_666 Cu15 . O31 . 57.5(2) yes
Cu1 . Cu15 . O31 . 59.4(2) yes
Cu7 2_666 Cu15 . Cu13 . 63.26(4) yes
Cu1 . Cu15 . Cu13 . 112.56(6) yes
O31 . Cu15 . Cu13 . 120.2(2) yes
Cu7 2_666 Cu15 . Cu16 2_666 60.13(5) yes
Cu1 . Cu15 . Cu16 2_666 146.38(7) yes
O31 . Cu15 . Cu16 2_666 93.0(2) yes
Cu13 . Cu15 . Cu16 2_666 62.73(5) yes
Cu7 2_666 Cu15 . O13 . 81.8(2) yes
Cu1 . Cu15 . O13 . 37.1(2) yes
O31 . Cu15 . O13 . 87.1(3) yes
Cu13 . Cu15 . O13 . 77.5(2) yes
Cu16 2_666 Cu15 . O13 . 133.6(2) yes
Cu7 2_666 Cu15 . O1 2_666 33.5(2) yes
Cu1 . Cu15 . O1 2_666 114.4(2) yes
O31 . Cu15 . O1 2_666 89.5(3) yes
Cu13 . Cu15 . O1 2_666 35.8(2) yes
Cu16 2_666 Cu15 . O1 2_666 40.9(2) yes
Cu7 2_666 Cu15 . O32 . 154.9(3) yes
Cu1 . Cu15 . O32 . 75.5(3) yes
O31 . Cu15 . O32 . 97.6(4) yes
Cu13 . Cu15 . O32 . 140.4(3) yes
Cu16 2_666 Cu15 . O32 . 131.0(3) yes
Cu7 2_666 Cu15 . O5 2_666 93.1(3) yes
Cu1 . Cu15 . O5 2_666 147.1(3) yes
O31 . Cu15 . O5 2_666 93.5(4) yes
Cu13 . Cu15 . O5 2_666 96.8(3) yes
Cu16 2_666 Cu15 . O5 2_666 40.0(3) yes
O13 . Cu15 . O1 2_666 92.8(3) yes
O13 . Cu15 . O32 . 94.7(3) yes
O1 2_666 Cu15 . O32 . 169.9(3) yes
O13 . Cu15 . O5 2_666 173.6(3) yes
O1 2_666 Cu15 . O5 2_666 80.9(3) yes
O32 . Cu15 . O5 2_666 91.5(4) yes
O23 . Cu16 . Cu13 2_666 55.1(3) yes
O23 . Cu16 . Cu7 . 118.3(3) yes
Cu13 2_666 Cu16 . Cu7 . 64.28(5) yes
O23 . Cu16 . Cu15 2_666 94.6(3) yes
Cu13 2_666 Cu16 . Cu15 2_666 61.61(5) yes
Cu7 . Cu16 . Cu15 2_666 64.35(5) yes
O23 . Cu16 . O6 . 84.9(3) yes
Cu13 2_666 Cu16 . O6 . 80.91(19) yes
Cu7 . Cu16 . O6 . 74.7(2) yes
Cu15 2_666 Cu16 . O6 . 133.0(2) yes
O23 . Cu16 . O19 . 97.7(4) yes
Cu13 2_666 Cu16 . O19 . 152.8(3) yes
Cu7 . Cu16 . O19 . 141.2(3) yes
Cu15 2_666 Cu16 . O19 . 130.3(3) yes
O6 . Cu16 . O19 . 96.0(3) yes
O23 . Cu16 . O1 . 88.8(4) yes
Cu13 2_666 Cu16 . O1 . 34.7(2) yes
Cu7 . Cu16 . O1 . 36.4(2) yes
Cu15 2_666 Cu16 . O1 . 41.5(2) yes
O6 . Cu16 . O1 . 91.6(3) yes
O23 . Cu16 . O5 . 99.5(4) yes
Cu13 2_666 Cu16 . O5 . 95.4(3) yes
Cu7 . Cu16 . O5 . 96.7(3) yes
Cu15 2_666 Cu16 . O5 . 39.6(3) yes
O6 . Cu16 . O5 . 171.4(4) yes
O19 . Cu16 . O1 . 170.4(3) yes
O19 . Cu16 . O5 . 90.8(4) yes
O1 . Cu16 . O5 . 81.1(3) yes
C66 . C680 . H6801 . 104.4 no
C66 . C680 . H6802 . 104.2 no
H6801 . C680 . H6802 . 113.0 no
C66 . C680 . H6803 . 105.5 no
H6801 . C680 . H6803 . 113.9 no
H6802 . C680 . H6803 . 114.5 no
C66 . C681 . H6813 . 110.0 no
C66 . C681 . H6811 . 108.5 no
H6813 . C681 . H6811 . 109.5 no
C66 . C681 . H6812 . 108.7 no
H6813 . C681 . H6812 . 110.1 no
H6811 . C681 . H6812 . 110.1 no
C66 . C690 . H6901 . 109.2 no
C66 . C690 . H6902 . 110.0 no
H6901 . C690 . H6902 . 109.2 no
C66 . C690 . H6903 . 109.4 no
H6901 . C690 . H6903 . 109.5 no
H6902 . C690 . H6903 . 109.5 no
C66 . C691 . H6912 . 109.7 no
C66 . C691 . H6913 . 109.7 no
H6912 . C691 . H6913 . 109.3 no
C66 . C691 . H6911 . 109.4 no
H6912 . C691 . H6911 . 109.5 no
H6913 . C691 . H6911 . 109.3 no
C66 . C670 . H6701 . 109.5 no
C66 . C670 . H6702 . 109.8 no
H6701 . C670 . H6702 . 109.5 no
C66 . C670 . H6703 . 108.8 no
H6701 . C670 . H6703 . 109.6 no
H6702 . C670 . H6703 . 109.6 no
C66 . C671 . H6712 . 109.5 no
C66 . C671 . H6713 . 109.7 no
H6712 . C671 . H6713 . 109.3 no
C66 . C671 . H6711 . 109.1 no
H6712 . C671 . H6711 . 109.5 no
H6713 . C671 . H6711 . 109.7 no
C47 . C490 . H4901 . 110.1 no
C47 . C490 . H4903 . 109.7 no
H4901 . C490 . H4903 . 109.1 no
C47 . C490 . H4902 . 109.2 no
H4901 . C490 . H4902 . 109.5 no
H4903 . C490 . H4902 . 109.4 no
C47 . C491 . H4912 . 109.5 no
C47 . C491 . H4911 . 109.0 no
H4912 . C491 . H4911 . 109.9 no
C47 . C491 . H4913 . 108.4 no
H4912 . C491 . H4913 . 109.7 no
H4911 . C491 . H4913 . 110.3 no
C47 . C480 . H4801 . 109.7 no
C47 . C480 . H4802 . 109.9 no
H4801 . C480 . H4802 . 109.2 no
C47 . C480 . H4803 . 109.9 no
H4801 . C480 . H4803 . 109.2 no
H4802 . C480 . H4803 . 108.9 no
C47 . C481 . H4812 . 107.4 no
C47 . C481 . H4813 . 107.9 no
H4812 . C481 . H4813 . 111.2 no
C47 . C481 . H4811 . 107.0 no
H4812 . C481 . H4811 . 111.4 no
H4813 . C481 . H4811 . 111.6 no
C47 . C500 . H5001 . 105.7 no
C47 . C500 . H5003 . 105.6 no
H5001 . C500 . H5003 . 112.7 no
C47 . C500 . H5002 . 106.6 no
H5001 . C500 . H5002 . 112.7 no
H5003 . C500 . H5002 . 112.7 no
C47 . C501 . H5012 . 108.8 no
C47 . C501 . H5011 . 109.7 no
H5012 . C501 . H5011 . 109.2 no
C47 . C501 . H5013 . 110.6 no
H5012 . C501 . H5013 . 109.4 no
H5011 . C501 . H5013 . 109.2 no
C551 . C540 . C561 . 123.38(7) yes
C551 . C540 . O150 . 111.03(7) yes
C561 . C540 . O150 . 111.03(7) yes
C551 . C540 . H5401 . 103.0 no
C561 . C540 . H5401 . 103.3 no
O150 . C540 . H5401 . 102.2 no
C550 . C541 . C560 . 123.38(7) yes
C550 . C541 . O151 . 111.03(7) yes
C560 . C541 . O151 . 111.03(7) yes
C550 . C541 . H5411 . 102.2 no
C560 . C541 . H5411 . 103.4 no
O151 . C541 . H5411 . 103.0 no
C541 . C550 . H5501 . 109.5 no
C541 . C550 . H5503 . 110.1 no
H5501 . C550 . H5503 . 109.4 no
C541 . C550 . H5502 . 108.8 no
H5501 . C550 . H5502 . 109.3 no
H5503 . C550 . H5502 . 109.6 no
C540 . C551 . H5512 . 109.0 no
C540 . C551 . H5511 . 109.5 no
H5512 . C551 . H5511 . 109.4 no
C540 . C551 . H5513 . 110.2 no
H5512 . C551 . H5513 . 109.5 no
H5511 . C551 . H5513 . 109.4 no
C541 . C560 . H5603 . 109.5 no
C541 . C560 . H5601 . 109.7 no
H5603 . C560 . H5601 . 109.4 no
C541 . C560 . H5602 . 109.6 no
H5603 . C560 . H5602 . 109.4 no
H5601 . C560 . H5602 . 109.2 no
C540 . C561 . H5611 . 108.9 no
C540 . C561 . H5612 . 109.1 no
H5611 . C561 . H5612 . 110.2 no
C540 . C561 . H5613 . 108.2 no
H5611 . C561 . H5613 . 110.2 no
H5612 . C561 . H5613 . 110.2 no
Cu14 . O150 . C540 . 133(2) yes
Cu14 . O150 . H1501 . 113.6 no
C540 . O150 . H1501 . 113.5 no
Cu14 . O151 . C541 . 135.0(15) yes
Cu14 . O151 . H1511 . 112.6 no
C541 . O151 . H1511 . 112.4 no
C24 . C250 . H2501 . 108.6 no
C24 . C250 . H2502 . 110.2 no
H2501 . C250 . H2502 . 109.5 no
C24 . C250 . H2503 . 109.6 no
H2501 . C250 . H2503 . 109.5 no
H2502 . C250 . H2503 . 109.5 no
C24 . C251 . H2512 . 109.2 no
C24 . C251 . H2513 . 109.3 no
H2512 . C251 . H2513 . 109.6 no
C24 . C251 . H2511 . 109.5 no
H2512 . C251 . H2511 . 109.9 no
H2513 . C251 . H2511 . 109.3 no
C24 . C270 . H2701 . 109.8 no
C24 . C270 . H2703 . 109.6 no
H2701 . C270 . H2703 . 108.9 no
C24 . C270 . H2702 . 109.8 no
H2701 . C270 . H2702 . 109.4 no
H2703 . C270 . H2702 . 109.3 no
C24 . C271 . H2712 . 109.7 no
C24 . C271 . H2711 . 110.3 no
H2712 . C271 . H2711 . 109.4 no
C24 . C271 . H2713 . 108.6 no
H2712 . C271 . H2713 . 109.3 no
H2711 . C271 . H2713 . 109.5 no
C24 . C260 . H2601 . 109.0 no
C24 . C260 . H2603 . 110.2 no
H2601 . C260 . H2603 . 109.7 no
C24 . C260 . H2602 . 109.1 no
H2601 . C260 . H2602 . 109.4 no
H2603 . C260 . H2602 . 109.5 no
C24 . C261 . H2612 . 108.0 no
C24 . C261 . H2611 . 106.8 no
H2612 . C261 . H2611 . 110.8 no
C24 . C261 . H2613 . 108.8 no
H2612 . C261 . H2613 . 110.8 no
H2611 . C261 . H2613 . 111.4 no
C29 . C320 . H3203 . 109.6 no
C29 . C320 . H3201 . 109.6 no
H3203 . C320 . H3201 . 109.9 no
C29 . C320 . H3202 . 108.4 no
H3203 . C320 . H3202 . 109.7 no
H3201 . C320 . H3202 . 109.6 no
C29 . C321 . H3211 . 109.1 no
C29 . C321 . H3212 . 108.6 no
H3211 . C321 . H3212 . 109.9 no
C29 . C321 . H3213 . 109.4 no
H3211 . C321 . H3213 . 109.8 no
H3212 . C321 . H3213 . 110.1 no
C29 . C310 . H3101 . 109.2 no
C29 . C310 . H3103 . 110.1 no
H3101 . C310 . H3103 . 109.7 no
C29 . C310 . H3102 . 109.1 no
H3101 . C310 . H3102 . 109.2 no
H3103 . C310 . H3102 . 109.6 no
C29 . C311 . H3112 . 109.2 no
C29 . C311 . H3111 . 109.7 no
H3112 . C311 . H3111 . 109.6 no
C29 . C311 . H3113 . 109.3 no
H3112 . C311 . H3113 . 109.5 no
H3111 . C311 . H3113 . 109.5 no
C29 . C300 . H3003 . 104.8 no
C29 . C300 . H3001 . 104.6 no
H3003 . C300 . H3001 . 113.2 no
C29 . C300 . H3002 . 105.1 no
H3003 . C300 . H3002 . 113.9 no
H3001 . C300 . H3002 . 113.9 no
C29 . C301 . H3011 . 109.4 no
C29 . C301 . H3012 . 108.4 no
H3011 . C301 . H3012 . 109.5 no
C29 . C301 . H3013 . 110.4 no
H3011 . C301 . H3013 . 109.6 no
H3012 . C301 . H3013 . 109.4 no
C19 . C210 . H2103 . 108.7 no
C19 . C210 . H2101 . 109.4 no
H2103 . C210 . H2101 . 109.3 no
C19 . C210 . H2102 . 110.0 no
H2103 . C210 . H2102 . 109.8 no
H2101 . C210 . H2102 . 109.7 no
C19 . C211 . H2111 . 108.9 no
C19 . C211 . H2112 . 109.7 no
H2111 . C211 . H2112 . 109.5 no
C19 . C211 . H2113 . 109.4 no
H2111 . C211 . H2113 . 109.6 no
H2112 . C211 . H2113 . 109.7 no
C19 . C220 . H2202 . 109.5 no
C19 . C220 . H2203 . 108.8 no
H2202 . C220 . H2203 . 109.3 no
C19 . C220 . H2201 . 110.2 no
H2202 . C220 . H2201 . 109.3 no
H2203 . C220 . H2201 . 109.6 no
C19 . C221 . H2211 . 109.7 no
C19 . C221 . H2212 . 108.6 no
H2211 . C221 . H2212 . 109.6 no
C19 . C221 . H2213 . 109.7 no
H2211 . C221 . H2213 . 109.5 no
H2212 . C221 . H2213 . 109.7 no
C19 . C200 . H2001 . 109.8 no
C19 . C200 . H2003 . 109.6 no
H2001 . C200 . H2003 . 109.6 no
C19 . C200 . H2002 . 108.9 no
H2001 . C200 . H2002 . 109.5 no
H2003 . C200 . H2002 . 109.4 no
C19 . C201 . H2012 . 109.5 no
C19 . C201 . H2011 . 109.7 no
H2012 . C201 . H2011 . 109.5 no
C19 . C201 . H2013 . 109.2 no
H2012 . C201 . H2013 . 109.2 no
H2011 . C201 . H2013 . 109.7 no
C37 . C390 . H3903 . 108.2 no
C37 . C390 . H3901 . 107.4 no
H3903 . C390 . H3901 . 111.8 no
C37 . C390 . H3902 . 105.1 no
H3903 . C390 . H3902 . 111.8 no
H3901 . C390 . H3902 . 112.1 no
C37 . C391 . H3911 . 108.9 no
C37 . C391 . H3912 . 109.6 no
H3911 . C391 . H3912 . 109.4 no
C37 . C391 . H3913 . 109.6 no
H3911 . C391 . H3913 . 110.1 no
H3912 . C391 . H3913 . 109.3 no
C37 . C400 . H4003 . 109.1 no
C37 . C400 . H4001 . 108.8 no
H4003 . C400 . H4001 . 109.3 no
C37 . C400 . H4002 . 110.3 no
H4003 . C400 . H4002 . 109.6 no
H4001 . C400 . H4002 . 109.7 no
C37 . C401 . H4011 . 109.7 no
C37 . C401 . H4012 . 108.1 no
H4011 . C401 . H4012 . 109.1 no
C37 . C401 . H4013 . 111.1 no
H4011 . C401 . H4013 . 109.5 no
H4012 . C401 . H4013 . 109.4 no
C37 . C380 . H3802 . 109.5 no
C37 . C380 . H3803 . 111.0 no
H3802 . C380 . H3803 . 109.7 no
C37 . C380 . H3801 . 107.4 no
H3802 . C380 . H3801 . 109.6 no
H3803 . C380 . H3801 . 109.6 no
C37 . C381 . H3811 . 109.1 no
C37 . C381 . H3812 . 110.3 no
H3811 . C381 . H3812 . 109.4 no
C37 . C381 . H3813 . 108.8 no
H3811 . C381 . H3813 . 109.7 no
H3812 . C381 . H3813 . 109.5 no
C330 . C350 . H3501 . 108.5 no
C330 . C350 . H3502 . 106.3 no
H3501 . C350 . H3502 . 112.0 no
C330 . C350 . H3503 . 105.9 no
H3501 . C350 . H3503 . 111.8 no
H3502 . C350 . H3503 . 112.0 no
C331 . C351 . H3511 . 108.8 no
C331 . C351 . H3512 . 109.3 no
H3511 . C351 . H3512 . 109.3 no
C331 . C351 . H3513 . 110.6 no
H3511 . C351 . H3513 . 109.4 no
H3512 . C351 . H3513 . 109.3 no
C330 . C340 . H3401 . 108.5 no
C330 . C340 . H3402 . 109.5 no
H3401 . C340 . H3402 . 109.8 no
C330 . C340 . H3403 . 110.2 no
H3401 . C340 . H3403 . 109.5 no
H3402 . C340 . H3403 . 109.3 no
C331 . C341 . H3411 . 110.5 no
C331 . C341 . H3412 . 108.9 no
H3411 . C341 . H3412 . 109.6 no
C331 . C341 . H3413 . 109.0 no
H3411 . C341 . H3413 . 109.4 no
H3412 . C341 . H3413 . 109.4 no
C350 . C330 . C340 . 116.19(7) yes
C350 . C330 . O180 . 112.76(7) yes
C340 . C330 . O180 . 112.76(7) yes
C350 . C330 . H3301 . 104.7 no
C340 . C330 . H3301 . 104.7 no
O180 . C330 . H3301 . 104.3 no
C351 . C331 . C341 . 116.19(7) yes
C351 . C331 . O181 . 112.76(7) yes
C341 . C331 . O181 . 112.75(7) yes
C351 . C331 . H3311 . 105.7 no
C341 . C331 . H3311 . 104.2 no
O181 . C331 . H3311 . 103.8 no
C330 . O180 . Cu10 . 138.8(18) yes
C330 . O180 . H1801 . 110.1 no
Cu10 . O180 . H1801 . 111.1 no
C331 . O181 . Cu10 . 126.2(17) yes
C331 . O181 . H1811 . 117.5 no
Cu10 . O181 . H1811 . 116.4 no
Cu1 . O170 . C101 . 130.3(14) yes
Cu1 . O170 . H1701 . 114.8 no
C101 . O170 . H1701 . 114.9 no
Cu1 . O171 . C100 . 140.8(16) yes
Cu1 . O171 . H1711 . 109.9 no
C100 . O171 . H1711 . 109.3 no
O171 . C100 . C110 . 113.12(7) yes
O171 . C100 . C121 . 113.12(7) yes
C110 . C100 . C121 . 120.53(7) yes
O171 . C100 . H1001 . 102.5 no
C110 . C100 . H1001 . 102.7 no
C121 . C100 . H1001 . 101.6 no
O170 . C101 . C111 . 113.12(7) yes
O170 . C101 . C120 . 113.12(7) yes
C111 . C101 . C120 . 120.53(7) yes
O170 . C101 . H1011 . 102.3 no
C111 . C101 . H1011 . 102.1 no
C120 . C101 . H1011 . 102.4 no
C100 . C110 . H1101 . 109.4 no
C100 . C110 . H1103 . 109.7 no
H1101 . C110 . H1103 . 109.4 no
C100 . C110 . H1102 . 109.3 no
H1101 . C110 . H1102 . 109.2 no
H1103 . C110 . H1102 . 109.8 no
C101 . C111 . H1112 . 109.2 no
C101 . C111 . H1111 . 109.3 no
H1112 . C111 . H1111 . 109.9 no
C101 . C111 . H1113 . 109.7 no
H1112 . C111 . H1113 . 109.5 no
H1111 . C111 . H1113 . 109.3 no
C101 . C120 . H1203 . 109.5 no
C101 . C120 . H1201 . 109.5 no
H1203 . C120 . H1201 . 109.5 no
C101 . C120 . H1202 . 109.4 no
H1203 . C120 . H1202 . 109.6 no
H1201 . C120 . H1202 . 109.4 no
C100 . C121 . H1211 . 110.0 no
C100 . C121 . H1212 . 109.4 no
H1211 . C121 . H1212 . 109.1 no
C100 . C121 . H1213 . 109.3 no
H1211 . C121 . H1213 . 109.5 no
H1212 . C121 . H1213 . 109.6 no
C510 . C530 . H5301 . 109.7 no
C510 . C530 . H5302 . 109.0 no
H5301 . C530 . H5302 . 109.6 no
C510 . C530 . H5303 . 109.6 no
H5301 . C530 . H5303 . 109.5 no
H5302 . C530 . H5303 . 109.5 no
C511 . C531 . H5311 . 108.4 no
C511 . C531 . H5312 . 106.8 no
H5311 . C531 . H5312 . 111.6 no
C511 . C531 . H5313 . 106.9 no
H5311 . C531 . H5313 . 111.5 no
H5312 . C531 . H5313 . 111.3 no
O39 . C510 . C530 . 113.57(7) yes
O39 . C510 . C520 . 113.57(7) yes
C530 . C510 . C520 . 123.63(7) yes
O39 . C510 . H5101 . 100.2 no
C530 . C510 . H5101 . 100.6 no
C520 . C510 . H5101 . 99.8 no
O39 . C511 . C531 . 113.58(7) yes
O39 . C511 . C521 . 113.58(7) yes
C531 . C511 . C521 . 123.63(7) yes
O39 . C511 . H5111 . 100.1 no
C531 . C511 . H5111 . 100.8 no
C521 . C511 . H5111 . 99.6 no
C510 . C520 . H5201 . 109.9 no
C510 . C520 . H5202 . 108.6 no
H5201 . C520 . H5202 . 109.9 no
C510 . C520 . H5203 . 109.0 no
H5201 . C520 . H5203 . 109.7 no
H5202 . C520 . H5203 . 109.8 no
C511 . C521 . H5211 . 109.0 no
C511 . C521 . H5212 . 109.9 no
H5211 . C521 . H5212 . 109.6 no
C511 . C521 . H5213 . 109.4 no
H5211 . C521 . H5213 . 109.6 no
H5212 . C521 . H5213 . 109.3 no
Cu3 . O160 . N1 . 102.5(7) yes
Cu3 . O160 . Cu6 . 74.1(3) yes
N1 . O160 . Cu6 . 103.1(10) yes
N1 . O421 . Cu2 . 100.4(8) yes
N1 . O421 . Cu3 . 97.7(9) yes
Cu2 . O421 . Cu3 . 74.8(2) yes
N1 . O421 . O431 . 40.52(5) yes
Cu2 . O421 . O431 . 76.9(9) yes
Cu3 . O421 . O431 . 121.7(6) yes
N1 . O430 . Cu2 . 100.8(7) yes
O421 . O431 . N1 . 40.51(5) yes
O13 . H131 . Cu2 . 58.5 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
C13 . C14 . 1.558(15) yes
C13 . O34 . 1.249(14) yes
C13 . O35 . 1.239(14) yes
C13 . Cu1 . 2.872(11) yes
C14 . C15 . 1.54(2) yes
C14 . C16 . 1.46(3) yes
C14 . C17 . 1.50(2) yes
C15 . H151 . 0.986 no
C15 . H152 . 0.981 no
C15 . H153 . 0.984 no
C16 . H162 . 0.956 no
C16 . H163 . 0.959 no
C16 . H161 . 0.959 no
C17 . H171 . 0.957 no
C17 . H173 . 0.960 no
C17 . H172 . 0.958 no
C18 . C19 . 1.572(4) yes
C18 . O32 . 1.265(15) yes
C18 . O33 . 1.240(15) yes
C19 . C211 . 1.475(5) yes
C19 . C220 . 1.478(5) yes
C19 . C200 . 1.476(5) yes
C19 . C210 . 1.478(5) yes
C19 . C221 . 1.476(5) yes
C19 . C201 . 1.478(5) yes
C23 . O30 2_666 1.256(13) yes
C23 . Cu7 2_666 2.784(7) yes
C23 . C24 . 1.548(4) yes
C23 . O31 . 1.258(13) yes
C24 . C251 . 1.513(5) yes
C24 . C270 . 1.511(5) yes
C24 . C260 . 1.513(5) yes
C24 . C250 . 1.512(5) yes
C24 . C271 . 1.513(5) yes
C24 . C261 . 1.512(5) yes
C28 . C29 . 1.555(4) yes
C28 . O27 . 1.264(14) yes
C28 . O28 . 1.258(13) yes
C29 . C320 . 1.469(5) yes
C29 . C310 . 1.468(5) yes
C29 . C301 . 1.466(5) yes
C29 . C321 . 1.467(5) yes
C29 . C311 . 1.465(5) yes
C29 . C300 . 1.467(5) yes
C36 . C37 . 1.552(4) yes
C36 . O25 . 1.243(14) yes
C36 . O26 . 1.265(14) yes
C37 . C391 . 1.533(5) yes
C37 . C400 . 1.532(5) yes
C37 . C381 . 1.533(5) yes
C37 . C390 . 1.532(5) yes
C37 . C401 . 1.533(5) yes
C37 . C380 . 1.531(5) yes
C41 . C42 . 1.511(14) yes
C41 . O37 . 1.244(14) yes
C41 . O38 . 1.229(15) yes
C41 . Cu9 . 2.738(10) yes
C42 . C43 . 1.53(2) yes
C42 . C44 . 1.525(19) yes
C42 . C45 . 1.54(2) yes
C43 . H432 . 0.960 no
C43 . H431 . 0.959 no
C43 . H433 . 0.959 no
C44 . H441 . 0.960 no
C44 . H443 . 0.962 no
C44 . H442 . 0.964 no
C45 . H452 . 0.960 no
C45 . H451 . 0.964 no
C45 . H453 . 0.961 no
C46 . C47 . 1.549(4) yes
C46 . O21 . 1.260(13) yes
C46 . O22 . 1.253(14) yes
C47 . C491 . 1.480(5) yes
C47 . C480 . 1.487(5) yes
C47 . C501 . 1.484(5) yes
C47 . C490 . 1.483(5) yes
C47 . C481 . 1.482(5) yes
C47 . C500 . 1.484(5) yes
C57 . C58 . 1.50(2) yes
C57 . C59 . 1.48(2) yes
C57 . O41 . 1.426(15) yes
C57 . H571 . 0.979 no
C58 . H581 . 0.959 no
C58 . H583 . 0.961 no
C58 . H582 . 0.959 no
C59 . H592 . 0.966 no
C59 . H591 . 0.960 no
C59 . H593 . 0.961 no
C60 . C61 . 1.527(16) yes
C60 . O19 . 1.265(14) yes
C60 . O20 . 1.256(14) yes
C61 . C62 . 1.57(2) yes
C61 . C63 . 1.45(2) yes
C61 . C64 . 1.52(2) yes
C62 . H623 . 0.956 no
C62 . H621 . 0.953 no
C62 . H622 . 0.962 no
C63 . H631 . 0.958 no
C63 . H632 . 0.958 no
C63 . H633 . 0.955 no
C64 . H643 . 0.958 no
C64 . H641 . 0.961 no
C64 . H642 . 0.955 no
C65 . O24 2_666 1.265(14) yes
C65 . Cu13 2_666 2.773(8) yes
C65 . C66 . 1.523(4) yes
C65 . O23 . 1.243(14) yes
C66 . C680 . 1.518(5) yes
C66 . C690 . 1.518(5) yes
C66 . C670 . 1.517(5) yes
C66 . C681 . 1.516(5) yes
C66 . C691 . 1.517(5) yes
C66 . C671 . 1.519(5) yes
N1 . O160 . 1.180(17) yes
N1 . O420 . 1.245(18) yes
N1 . O430 . 1.183(19) yes
N1 . O161 . 1.265(7) yes
N1 . O421 . 1.209(3) yes
N1 . O431 . 1.210(3) yes
C73 . C74 . 1.46(2) yes
C73 . C75 . 1.42(2) yes
C73 . O40 . 1.465(16) yes
C73 . H731 . 0.977 no
C74 . H741 . 0.958 no
C74 . H743 . 0.959 no
C74 . H742 . 0.957 no
C75 . H752 . 0.958 no
C75 . H751 . 0.958 no
C75 . H753 . 0.958 no
O1 . Cu15 2_666 1.955(7) yes
O1 . Cu13 2_666 1.910(7) yes
O1 . Cu16 . 1.932(7) yes
O2 . Cu3 . 1.926(7) yes
O2 . Cu5 . 2.022(7) yes
O2 . Cu6 . 1.921(7) yes
O2 . Cu7 . 1.912(7) yes
O3 . Cu2 . 1.899(8) yes
O3 . Cu3 . 1.892(8) yes
O3 . Cu5 . 2.217(10) yes
O3 . Cu13 . 1.913(8) yes
O4 . Cu7 2_666 1.903(7) yes
O4 . Cu4 . 1.936(6) yes
O4 . Cu8 . 1.942(7) yes
O4 . Cu9 . 1.902(7) yes
O5 . Cu15 2_666 1.896(9) yes
O5 . Cu16 . 1.913(9) yes
O5 . H51 . 0.832 no
O6 . Cu6 . 2.032(7) yes
O6 . Cu14 . 1.975(7) yes
O6 . Cu16 . 1.998(7) yes
O6 . H61 . 0.956 no
O7 . Cu6 . 1.982(7) yes
O7 . Cu12 . 1.982(7) yes
O7 . Cu14 . 1.989(7) yes
O7 . H71 . 0.957 no
O8 . Cu11 . 1.914(9) yes
O8 . Cu12 . 1.880(9) yes
O8 . H137 . 0.833 no
O9 . Cu13 2_666 1.905(6) yes
O9 . Cu9 . 1.895(7) yes
O9 . Cu11 . 1.944(7) yes
O9 . Cu12 . 1.950(7) yes
O10 . Cu3 2_666 2.009(7) yes
O10 . Cu10 . 1.995(7) yes
O10 . Cu11 . 2.008(7) yes
O10 . H101 . 0.949 no
O11 . Cu4 . 1.905(8) yes
O11 . Cu8 . 1.921(8) yes
O11 . H111 . 0.971 no
O12 . Cu1 . 1.986(7) yes
O12 . Cu2 . 2.019(7) yes
O12 . Cu4 . 1.997(7) yes
O12 . H121 . 0.955 no
O13 . Cu1 . 1.980(7) yes
O13 . Cu2 . 1.982(7) yes
O13 . Cu15 . 1.982(7) yes
O13 . H131 . 0.836 no
O14 . Cu6 2_666 1.936(7) yes
O14 . Cu2 2_666 1.916(7) yes
O14 . Cu9 2_666 1.897(7) yes
O14 . Cu5 . 2.070(8) yes
O19 . Cu16 . 1.944(8) yes
O20 . Cu14 . 1.941(8) yes
O21 . Cu14 . 1.944(8) yes
O22 . Cu12 . 1.947(8) yes
O23 . Cu13 2_666 2.660(12) yes
O23 . Cu12 . 2.465(9) yes
O23 . Cu14 . 2.837(11) yes
O23 . Cu16 . 2.434(9) yes
O24 . Cu13 . 2.157(10) yes
O25 . Cu11 . 1.933(8) yes
O26 . Cu10 . 1.927(8) yes
O27 . Cu10 . 1.929(8) yes
O28 . Cu8 . 1.944(7) yes
O29 . Cu3 2_666 1.986(7) yes
O29 . Cu8 . 1.985(7) yes
O29 . Cu10 . 1.968(7) yes
O29 . H291 . 0.832 no
O30 . Cu7 . 2.107(8) yes
O31 . Cu7 2_666 2.800(9) yes
O31 . Cu1 . 2.851(9) yes
O31 . Cu4 . 2.468(9) yes
O31 . Cu15 . 2.469(8) yes
O32 . Cu15 . 1.932(8) yes
O33 . Cu1 . 1.940(8) yes
O34 . Cu4 . 1.946(8) yes
O35 . Cu1 . 1.929(8) yes
O37 . Cu8 . 2.445(9) yes
O37 . Cu9 . 2.582(11) yes
O37 . Cu10 . 2.878(9) yes
O37 . Cu11 . 2.431(8) yes
O38 . Cu9 . 2.189(10) yes
O39 . C511 . 1.458(7) yes
O39 . H391 . 0.943 no
O39 . C510 . 1.455(6) yes
O39 . H392 . 0.950 no
O40 . H401 . 0.950 no
O41 . H411 . 0.950 no
Cu1 . Cu2 . 3.019(2) yes
Cu1 . Cu4 . 3.175(2) yes
Cu1 . Cu15 . 3.158(2) yes
Cu1 . O170 . 2.35(3) yes
Cu1 . Cu2 . 3.019(2) yes
Cu1 . Cu4 . 3.175(2) yes
Cu1 . Cu15 . 3.158(2) yes
Cu1 . O171 . 2.23(3) yes
Cu2 . Cu7 2_666 2.895(2) yes
Cu2 . Cu3 . 3.3671(19) yes
Cu2 . Cu5 . 2.9211(13) yes
Cu2 . Cu9 . 3.2543(19) yes
Cu2 . Cu13 . 3.261(2) yes
Cu2 . O430 . 2.769(9) yes
Cu2 . H131 . 2.286 no
Cu2 . Cu7 2_666 2.895(2) yes
Cu2 . Cu3 . 3.3671(19) yes
Cu2 . Cu5 . 2.9211(13) yes
Cu2 . Cu9 . 3.2543(19) yes
Cu2 . Cu13 . 3.261(2) yes
Cu2 . O421 . 2.762(16) yes
Cu2 . H131 . 2.286 no
Cu3 . Cu10 2_666 3.014(2) yes
Cu3 . Cu11 2_666 3.437(2) yes
Cu3 . Cu8 2_666 3.4467(19) yes
Cu3 . Cu9 2_666 2.877(2) yes
Cu3 . Cu5 . 2.9082(14) yes
Cu3 . Cu6 . 3.3230(19) yes
Cu3 . Cu7 . 3.288(2) yes
Cu3 . Cu13 . 3.225(2) yes
Cu3 . O160 . 2.709(9) yes
Cu3 . Cu10 2_666 3.014(2) yes
Cu3 . Cu11 2_666 3.437(2) yes
Cu3 . Cu8 2_666 3.4467(19) yes
Cu3 . Cu9 2_666 2.877(2) yes
Cu3 . Cu5 . 2.9082(14) yes
Cu3 . Cu6 . 3.3230(19) yes
Cu3 . Cu7 . 3.288(2) yes
Cu3 . Cu13 . 3.225(2) yes
Cu3 . O421 . 2.783(17) yes
Cu4 . Cu7 2_666 3.175(2) yes
Cu4 . Cu8 . 2.938(2) yes
Cu4 . Cu9 . 3.103(2) yes
Cu5 . Cu7 2_666 3.2180(14) yes
Cu5 . Cu9 2_666 3.2087(13) yes
Cu5 . Cu6 . 2.8558(14) yes
Cu5 . Cu7 . 3.2180(14) yes
Cu5 . Cu9 . 3.2087(13) yes
Cu6 . Cu13 2_666 2.910(2) yes
Cu6 . Cu7 . 3.2368(19) yes
Cu6 . Cu12 . 3.410(2) yes
Cu6 . Cu14 . 3.024(2) yes
Cu6 . O160 . 2.804(16) yes
Cu7 . Cu15 2_666 3.199(2) yes
Cu7 . Cu13 2_666 3.3126(19) yes
Cu7 . Cu8 2_666 3.086(2) yes
Cu7 . Cu16 . 3.077(2) yes
Cu8 . Cu9 . 3.174(2) yes
Cu8 . Cu10 . 3.154(2) yes
Cu9 . Cu13 2_666 3.325(2) yes
Cu9 . Cu11 . 3.145(2) yes
Cu9 . Cu12 . 3.074(2) yes
Cu10 . Cu11 . 3.185(2) yes
Cu10 . O181 . 2.31(2) yes
Cu10 . Cu11 . 3.185(2) yes
Cu10 . O180 . 2.30(3) yes
Cu11 . Cu13 2_666 3.081(2) yes
Cu11 . Cu12 . 2.930(2) yes
Cu13 . Cu16 2_666 3.148(2) yes
Cu13 . Cu15 . 3.116(2) yes
Cu14 . O151 . 2.31(2) yes
Cu14 . O150 . 2.31(4) yes
Cu15 . Cu16 2_666 2.925(2) yes
C680 . H6801 . 1.189 no
C680 . H6802 . 1.181 no
C680 . H6803 . 1.186 no
C681 . H6813 . 0.969 no
C681 . H6811 . 0.972 no
C681 . H6812 . 0.974 no
C690 . H6901 . 0.959 no
C690 . H6902 . 0.958 no
C690 . H6903 . 0.961 no
C691 . H6912 . 0.962 no
C691 . H6913 . 0.957 no
C691 . H6911 . 0.959 no
C670 . H6701 . 0.962 no
C670 . H6702 . 0.964 no
C670 . H6703 . 0.965 no
C671 . H6712 . 0.961 no
C671 . H6713 . 0.961 no
C671 . H6711 . 0.960 no
C490 . H4901 . 0.959 no
C490 . H4903 . 0.957 no
C490 . H4902 . 0.960 no
C491 . H4912 . 0.962 no
C491 . H4911 . 0.964 no
C491 . H4913 . 0.959 no
C480 . H4801 . 0.959 no
C480 . H4802 . 0.960 no
C480 . H4803 . 0.959 no
C481 . H4812 . 1.018 no
C481 . H4813 . 1.017 no
C481 . H4811 . 1.020 no
C500 . H5001 . 1.104 no
C500 . H5003 . 1.098 no
C500 . H5002 . 1.108 no
C501 . H5012 . 0.961 no
C501 . H5011 . 0.961 no
C501 . H5013 . 0.959 no
C540 . C551 . 1.431(7) yes
C540 . C561 . 1.433(7) yes
C540 . O150 . 1.440(7) yes
C540 . H5401 . 0.979 no
C541 . C550 . 1.430(7) yes
C541 . C560 . 1.434(7) yes
C541 . O151 . 1.441(6) yes
C541 . H5411 . 0.978 no
C550 . H5501 . 0.960 no
C550 . H5503 . 0.958 no
C550 . H5502 . 0.959 no
C551 . H5512 . 0.958 no
C551 . H5511 . 0.958 no
C551 . H5513 . 0.959 no
C560 . H5603 . 0.959 no
C560 . H5601 . 0.960 no
C560 . H5602 . 0.958 no
C561 . H5611 . 0.980 no
C561 . H5612 . 0.981 no
C561 . H5613 . 0.983 no
O150 . H1501 . 0.950 no
O151 . H1511 . 0.950 no
C250 . H2501 . 0.950 no
C250 . H2502 . 0.950 no
C250 . H2503 . 0.950 no
C251 . H2512 . 0.959 no
C251 . H2513 . 0.963 no
C251 . H2511 . 0.958 no
C270 . H2701 . 0.960 no
C270 . H2703 . 0.957 no
C270 . H2702 . 0.960 no
C271 . H2712 . 0.960 no
C271 . H2711 . 0.961 no
C271 . H2713 . 0.961 no
C260 . H2601 . 0.959 no
C260 . H2603 . 0.965 no
C260 . H2602 . 0.958 no
C261 . H2612 . 1.011 no
C261 . H2611 . 1.011 no
C261 . H2613 . 1.014 no
C320 . H3203 . 0.959 no
C320 . H3201 . 0.959 no
C320 . H3202 . 0.960 no
C321 . H3211 . 0.970 no
C321 . H3212 . 0.969 no
C321 . H3213 . 0.969 no
C310 . H3101 . 0.960 no
C310 . H3103 . 0.960 no
C310 . H3102 . 0.964 no
C311 . H3112 . 0.960 no
C311 . H3111 . 0.962 no
C311 . H3113 . 0.961 no
C300 . H3003 . 1.176 no
C300 . H3001 . 1.183 no
C300 . H3002 . 1.175 no
C301 . H3011 . 0.964 no
C301 . H3012 . 0.961 no
C301 . H3013 . 0.961 no
C210 . H2103 . 0.964 no
C210 . H2101 . 0.964 no
C210 . H2102 . 0.961 no
C211 . H2111 . 0.960 no
C211 . H2112 . 0.961 no
C211 . H2113 . 0.958 no
C220 . H2202 . 0.961 no
C220 . H2203 . 0.960 no
C220 . H2201 . 0.960 no
C221 . H2211 . 0.958 no
C221 . H2212 . 0.957 no
C221 . H2213 . 0.958 no
C200 . H2001 . 0.960 no
C200 . H2003 . 0.959 no
C200 . H2002 . 0.961 no
C201 . H2012 . 0.958 no
C201 . H2011 . 0.961 no
C201 . H2013 . 0.959 no
C390 . H3903 . 1.039 no
C390 . H3901 . 1.039 no
C390 . H3902 . 1.043 no
C391 . H3911 . 0.961 no
C391 . H3912 . 0.960 no
C391 . H3913 . 0.961 no
C400 . H4003 . 0.957 no
C400 . H4001 . 0.960 no
C400 . H4002 . 0.962 no
C401 . H4011 . 0.957 no
C401 . H4012 . 0.957 no
C401 . H4013 . 0.961 no
C380 . H3802 . 0.961 no
C380 . H3803 . 0.962 no
C380 . H3801 . 0.960 no
C381 . H3811 . 0.961 no
C381 . H3812 . 0.958 no
C381 . H3813 . 0.961 no
C350 . C330 . 1.423(7) yes
C350 . H3501 . 1.045 no
C350 . H3502 . 1.048 no
C350 . H3503 . 1.051 no
C351 . C331 . 1.424(7) yes
C351 . H3511 . 0.962 no
C351 . H3512 . 0.961 no
C351 . H3513 . 0.961 no
C340 . C330 . 1.419(7) yes
C340 . H3401 . 0.961 no
C340 . H3402 . 0.963 no
C340 . H3403 . 0.963 no
C341 . C331 . 1.420(7) yes
C341 . H3411 . 0.960 no
C341 . H3412 . 0.962 no
C341 . H3413 . 0.961 no
C330 . O180 . 1.487(7) yes
C330 . H3301 . 0.980 no
C331 . O181 . 1.486(7) yes
C331 . H3311 . 0.981 no
O180 . H1801 . 0.950 no
O181 . H1811 . 0.950 no
O170 . C101 . 1.416(7) yes
O170 . H1701 . 0.950 no
O171 . C100 . 1.416(7) yes
O171 . H1711 . 0.950 no
C100 . C110 . 1.467(7) yes
C100 . C121 . 1.468(7) yes
C100 . H1001 . 0.980 no
C101 . C111 . 1.467(7) yes
C101 . C120 . 1.467(7) yes
C101 . H1011 . 0.978 no
C110 . H1101 . 0.961 no
C110 . H1103 . 0.960 no
C110 . H1102 . 0.961 no
C111 . H1112 . 0.962 no
C111 . H1111 . 0.962 no
C111 . H1113 . 0.960 no
C120 . H1203 . 0.960 no
C120 . H1201 . 0.961 no
C120 . H1202 . 0.961 no
C121 . H1211 . 0.960 no
C121 . H1212 . 0.961 no
C121 . H1213 . 0.962 no
C530 . C510 . 1.337(7) yes
C530 . H5301 . 0.962 no
C530 . H5302 . 0.962 no
C530 . H5303 . 0.960 no
C531 . C511 . 1.337(7) yes
C531 . H5311 . 1.026 no
C531 . H5312 . 1.025 no
C531 . H5313 . 1.030 no
C510 . C520 . 1.332(7) yes
C510 . H5101 . 0.982 no
C511 . C521 . 1.336(7) yes
C511 . H5111 . 0.981 no
C520 . H5201 . 0.961 no
C520 . H5202 . 0.962 no
C520 . H5203 . 0.958 no
C521 . H5211 . 0.961 no
C521 . H5212 . 0.959 no
C521 . H5213 . 0.961 no
O421 . O431 . 1.839(5) yes
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
C681 . H6813 . C681 2_766 135 0.97 2.42 3.18(3) yes
C690 . H6903 . O8 . 134 0.96 2.20 2.95(3) yes
C560 . H5603 . O161 . 122 0.96 2.53 3.15(3) yes
C251 . H2511 . O11 . 126 0.96 2.57 3.23(3) yes
C110 . H1103 . O431 . 139 0.96 2.49 3.27(3) yes
C111 . H1103 . O431 . 149 1.11 2.49 3.49(3) yes
C341 . H3411 . O26 . 140 0.96 2.52 3.31(3) yes
C351 . H3511 . O420 2_666 143 0.96 2.54 3.36(3) yes
C350 . H3501 . O420 2_666 147 1.04 2.51 3.43(3) yes
C340 . H3401 . O27 . 160 0.96 2.52 3.44(3) yes
C341 . H3401 . O27 . 142 1.14 2.52 3.49(3) yes
C521 . H5101 . C531 . 127 1.19 1.44 2.36(3) yes
C531 . H5312 . C500 . 151 1.03 2.50 3.43(3) yes
O29 . H291 . O41 2_666 158 0.83 2.03 2.82(3) yes
O13 . H131 . O40 . 152 0.84 2.08 2.85(3) yes
O13 . H131 . O421 . 122 0.84 2.56 3.09(3) yes
O12 . H121 . O39 . 152 0.95 1.98 2.86(3) yes
O7 . H71 . O39 . 146 0.96 1.99 2.84(3) yes
O6 . H61 . O41 . 151 0.96 2.05 2.92(3) yes
O11 . H111 . C43 . 155 0.97 2.59 3.50(3) yes
O10 . H101 . O40 2_666 150 0.95 2.06 2.92(3) yes
O180 . H1811 . N1 2_666 143 1.03 2.59 3.47(3) yes
O181 . H1811 . N1 2_666 142 0.95 2.59 3.38(3) yes
O180 . H1811 . O160 2_666 148 1.03 2.34 3.26(3) yes
O181 . H1811 . O160 2_666 146 0.95 2.34 3.18(3) yes
O180 . H1811 . O161 2_666 163 1.03 2.19 3.19(3) yes
O181 . H1811 . O161 2_666 162 0.95 2.19 3.10(3) yes
O180 . H1811 . O420 2_666 120 1.03 2.25 2.91(3) yes
O180 . H1801 . N1 2_666 167 0.95 2.54 3.47(3) yes
O181 . H1801 . N1 2_666 166 0.87 2.54 3.38(3) yes
O180 . H1801 . O160 2_666 151 0.95 2.40 3.26(3) yes
O181 . H1801 . O160 2_666 149 0.87 2.40 3.18(3) yes
O180 . H1801 . O161 2_666 155 0.95 2.30 3.19(3) yes
O181 . H1801 . O161 2_666 154 0.87 2.30 3.10(3) yes
O180 . H1801 . O420 2_666 146 0.95 2.07 2.91(3) yes
O181 . H1801 . O420 2_666 147 0.87 2.07 2.83(3) yes
O180 . H1801 . O421 2_666 140 0.95 2.47 3.25(3) yes
O181 . H1801 . O421 2_666 140 0.87 2.47 3.18(3) yes
O170 . H1701 . N1 . 164 0.95 2.49 3.41(3) yes
O171 . H1701 . N1 . 148 1.10 2.49 3.47(3) yes
O170 . H1701 . O420 . 142 0.95 2.32 3.13(3) yes
O171 . H1701 . O420 . 124 1.10 2.32 3.07(3) yes
O170 . H1701 . O421 . 137 0.95 2.53 3.29(3) yes
O171 . H1701 . O421 . 120 1.10 2.53 3.22(3) yes
O170 . H1701 . O430 . 151 0.95 2.10 2.97(3) yes
O171 . H1701 . O430 . 152 1.10 2.10 3.12(3) yes
O170 . H1701 . O431 . 158 0.95 1.56 2.47(3) yes
O171 . H1701 . O431 . 158 1.10 1.56 2.62(3) yes
O170 . H1711 . N1 . 166 0.90 2.53 3.41(3) yes
O171 . H1711 . N1 . 171 0.95 2.53 3.47(3) yes
O170 . H1711 . O420 . 163 0.90 2.25 3.13(3) yes
O171 . H1711 . O420 . 145 0.95 2.25 3.07(3) yes
O170 . H1711 . O421 . 162 0.90 2.42 3.29(3) yes
O171 . H1711 . O421 . 143 0.95 2.42 3.22(3) yes
O170 . H1711 . O430 . 139 0.90 2.23 2.97(3) yes
O171 . H1711 . O430 . 155 0.95 2.23 3.12(3) yes
O170 . H1711 . O431 . 141 0.90 1.70 2.47(3) yes
O171 . H1711 . O431 . 161 0.95 1.70 2.62(3) yes
O150 . H1511 . N1 . 159 1.14 2.41 3.50(3) yes
O151 . H1511 . N1 . 171 0.95 2.41 3.36(3) yes
O150 . H1511 . O160 . 170 1.14 2.06 3.19(3) yes
O150 . H1511 . O161 . 168 1.14 1.71 2.84(3) yes
O150 . H1511 . O430 . 133 1.14 2.40 3.28(3) yes
O151 . H1511 . O160 . 159 0.95 2.06 2.97(3) yes
O151 . H1511 . O161 . 159 0.95 1.71 2.62(3) yes
O151 . H1511 . O430 . 143 0.95 2.40 3.21(3) yes
O150 . H1501 . O160 . 158 0.95 2.29 3.19(3) yes
O150 . H1501 . O161 . 171 0.95 1.90 2.84(3) yes
O151 . H1501 . O160 . 147 0.77 2.29 2.97(3) yes
O151 . H1501 . O161 . 156 0.77 1.90 2.62(3) yes
O39 . H391 . O38 . 180 0.94 1.78 2.72(3) yes
O39 . H392 . O38 . 180 0.95 1.77 2.72(3) yes
O41 . H411 . O30 . 180 0.95 1.77 2.72(3) yes
O40 . H401 . O24 . 180 0.95 1.77 2.72(3) yes
