#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:39:17 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281317 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/10/7131064.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_7131064
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         'C81 H180 Cu16 O41'
_chemical_formula_sum            'C81 H180 Cu16 O41'
_chemical_formula_weight         2827.04
_chemical_melting_point          ?
_chemical_name_systematic        Cu16O4(OH)4(OEt)8(piv)12(H2O)
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2022-08-04
_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                 96.0323(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4485(3)
_cell_length_b                   22.5228(4)
_cell_length_c                   18.5406(4)
_cell_measurement_reflns_used    30023
_cell_measurement_temperature    100
_cell_measurement_theta_max      78
_cell_measurement_theta_min      3
_cell_volume                     6000.1(2)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_unetI/netI     0.060
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            88854
_diffrn_reflns_theta_full        74.419
_diffrn_reflns_theta_max         80.020
_diffrn_reflns_theta_min         3.076
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.579
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2915.999
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.34
_refine_diff_density_min         -1.26
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         13091
_refine_ls_number_restraints     2204
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.0171602
_refine_ls_shift/su_mean         0.0006302
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² +20.93P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1797
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1797
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                10397
_reflns_number_total             13147
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.37
_oxford_diffrn_Wilson_scale      1.90
_oxford_refine_ls_r_factor_ref   0.0796
_oxford_refine_ls_scale          0.7462(17)
_oxford_reflns_number_all        13091
_oxford_structure_analysis_title '17\Full data\SP_C17.cif_od At 12:51 on 11/ 9'
_cod_data_source_file            d2cc05478g2.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

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

 Adding full bibliography for 7131064--7131069.cif.
;
_cod_original_sg_symbol_Hall     '-P 2yb '
_cod_original_sg_symbol_H-M      'P 21/m '
_cod_database_code               7131064
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z
-x,y+1/2,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
C10 C 0.6907(4) 0.5414(2) 0.0713(3) 0.0559 1.0000 Uani . . . . . .
C11 C 0.6685(4) 0.5785(2) 0.0023(3) 0.0572 1.0000 Uani . . . . . .
C12 C 0.6587(5) 0.6442(3) 0.0218(4) 0.0754 1.0000 Uani . . . . . .
C13 C 0.5812(5) 0.5551(3) -0.0373(4) 0.0840 1.0000 Uani . . . . . .
C14 C 0.7491(4) 0.5723(3) -0.0444(3) 0.0592 1.0000 Uani . . . . . .
C15 C 0.5106(3) 0.5392(2) 0.2534(2) 0.0603 1.0000 Uani D . . . . .
C16 C 0.4184(2) 0.57327(15) 0.25054(18) 0.0675 1.0000 Uani D . . . . .
C20 C 1.0009(3) 0.4046(2) 0.2907(3) 0.0577 1.0000 Uani D . . . . .
C21 C 1.1016(2) 0.38974(19) 0.2779(2) 0.0770 1.0000 Uani D . . . . .
C25 C 0.9791(4) 0.2500 0.0351(3) 0.0385 1.0000 Uani S T . . . .
C26 C 1.0566(5) 0.2500 -0.0155(4) 0.0449 1.0000 Uani S T . . . .
C27 C 1.0518(4) 0.1943(3) -0.0623(3) 0.0600 1.0000 Uani . . . . . .
C28 C 1.1481(4) 0.2500 0.0340(4) 0.0523 1.0000 Uani S T . . . .
C29 C 0.5411(5) 0.2500 0.4867(3) 0.0419 1.0000 Uani S T . . . .
C30 C 0.4967(5) 0.2500 0.5588(4) 0.0509 1.0000 Uani S T . . . .
C31 C 0.4380(4) 0.3058(3) 0.5645(3) 0.0619 1.0000 Uani . . . . . .
C32 C 0.5790(6) 0.2500 0.6183(4) 0.0561 1.0000 Uani S T . . . .
C33 C 0.5032(5) 0.2500 0.2169(4) 0.0499 1.0000 Uani S T . . . .
C37 C 0.8555(3) 0.4056(2) 0.4421(2) 0.0551 1.0000 Uani D . . . . .
C38 C 0.8723(3) 0.39511(18) 0.52371(18) 0.0701 1.0000 Uani D . . . . .
C42 C 0.6497(5) 0.2500 0.0688(4) 0.0581 1.0000 Uani S T . . . .
C47 C 0.8973(6) 0.4274(3) 0.0308(4) 0.0930 1.0000 Uani . . . . . .
C48 C 0.8525(6) 0.4120(4) -0.0363(5) 0.1067 1.0000 Uani . . . . . .
C49 C 0.8939(5) 0.5338(3) 0.1834(3) 0.0693 1.0000 Uani . . . . . .
C50 C 0.9338(7) 0.5876(4) 0.2238(4) 0.1142 1.0000 Uani . . . . . .
C51 C 0.6989(4) 0.5297(3) 0.3869(3) 0.0603 1.0000 Uani . . . . . .
C52 C 0.7546(5) 0.5844(3) 0.4082(4) 0.0822 1.0000 Uani . . . . . .
C53 C 0.5145(5) 0.4285(2) 0.4257(4) 0.0794 1.0000 Uani D . . . . .
C54 C 0.4248(6) 0.4088(3) 0.4011(4) 0.0932 1.0000 Uani . . . . . .
O1 O 0.6403(2) 0.43780(14) 0.18622(18) 0.0450 1.0000 Uani . . . . . .
O2 O 0.6802(2) 0.35172(14) 0.29582(18) 0.0498 1.0000 Uani . . . . . .
O3 O 0.7845(2) 0.35415(13) 0.19192(16) 0.0406 1.0000 Uani . . . . . .
O4 O 0.8917(3) 0.2500 0.1766(2) 0.0396 1.0000 Uani S T . . . .
O5 O 0.8406(3) 0.2500 0.3146(2) 0.0440 1.0000 Uani S T . . . .
O6 O 0.6875(3) 0.56795(16) 0.1304(2) 0.0663 1.0000 Uani . . . . . .
O7 O 0.7101(3) 0.48733(15) 0.0637(2) 0.0575 1.0000 Uani . . . . . .
O8 O 0.5809(3) 0.56647(16) 0.2409(2) 0.0620 1.0000 Uani . . . . . .
O9 O 0.5064(3) 0.48359(17) 0.2690(2) 0.0675 1.0000 Uani . . . . . .
O10 O 0.9515(2) 0.29974(13) 0.05441(18) 0.0459 1.0000 Uani . . . . . .
O11 O 0.9812(3) 0.45635(15) 0.3033(2) 0.0579 1.0000 Uani . . . . . .
O12 O 0.9449(3) 0.36120(17) 0.2902(3) 0.0707 1.0000 Uani . . . . . .
O13 O 0.6986(3) 0.2500 0.3893(2) 0.0376 1.0000 Uani S T . . . .
O14 O 0.5596(3) 0.29973(15) 0.46149(19) 0.0529 1.0000 Uani . . . . . .
O17 O 0.8739(3) 0.45628(15) 0.4199(2) 0.0528 1.0000 Uani . . . . . .
O18 O 0.8279(4) 0.36317(17) 0.4025(2) 0.0770 1.0000 Uani . . . . . .
O19 O 0.8568(3) 0.40173(15) 0.0899(2) 0.0604 1.0000 Uani . . . . . .
O20 O 0.8249(3) 0.50454(15) 0.2206(2) 0.0551 1.0000 Uani . . . . . .
O21 O 0.7281(3) 0.50231(15) 0.32290(19) 0.0542 1.0000 Uani . . . . . .
Cu1 Cu 0.69950(6) 0.53393(3) 0.22566(4) 0.0550 1.0000 Uani . . . . . .
Cu2 Cu 0.85543(5) 0.47819(3) 0.31909(4) 0.0494 1.0000 Uani . . . . . .
Cu3 Cu 0.75176(5) 0.42640(3) 0.13618(4) 0.0451 1.0000 Uani . . . . . .
Cu4 Cu 0.60521(6) 0.42436(3) 0.28376(4) 0.0583 1.0000 Uani . . . . . .
Cu5 Cu 0.62731(5) 0.32265(3) 0.38048(4) 0.0435 1.0000 Uani D . . . . .
Cu6 Cu 0.66491(5) 0.31950(3) 0.19956(4) 0.0495 1.0000 Uani . . . . . .
Cu7 Cu 0.81177(5) 0.35868(3) 0.29547(4) 0.0431 1.0000 Uani . . . . . .
Cu8 Cu 0.87200(4) 0.32340(3) 0.12841(3) 0.0376 1.0000 Uani . . . . . .
C390 C 0.8131(7) 0.4394(4) 0.5626(3) 0.0869 0.4841 Uani D . . 1 2 .
C391 C 0.8681(7) 0.4549(3) 0.5632(3) 0.0835 0.5159 Uani D . . 1 1 .
C400 C 0.9756(5) 0.4046(5) 0.5486(3) 0.0819 0.4841 Uani D . . 1 2 .
C401 C 0.9686(5) 0.3669(4) 0.5417(3) 0.0927 0.5159 Uani D . . 1 1 .
C410 C 0.7967(6) 0.3533(4) 0.5467(3) 0.0716 0.5159 Uani D . . 1 1 .
C411 C 0.8442(7) 0.3312(3) 0.5404(3) 0.0807 0.4841 Uani D . . 1 2 .
C230 C 1.1023(4) 0.3483(3) 0.2129(4) 0.0874 0.7033 Uani D . . 2 1 .
C231 C 1.1161(5) 0.3226(3) 0.2807(8) 0.0858 0.2967 Uani D . . 2 2 .
C240 C 1.1503(4) 0.3595(4) 0.3443(4) 0.0965 0.7033 Uani D . . 2 1 .
C241 C 1.1686(4) 0.4187(6) 0.3361(6) 0.0885 0.2967 Uani D . . 2 2 .
C220 C 1.1218(5) 0.4125(6) 0.2043(5) 0.0872 0.2967 Uani D . . 2 2 .
C221 C 1.1543(4) 0.4469(3) 0.2630(5) 0.0862 0.7033 Uani D . . 2 1 .
C180 C 0.3381(4) 0.5285(3) 0.2393(10) 0.0673 0.1554 Uani D . . 3 1 .
C181 C 0.3497(4) 0.5452(3) 0.1929(3) 0.0900 0.8446 Uani D . . 3 2 .
C170 C 0.4138(7) 0.6171(6) 0.1872(7) 0.0722 0.1554 Uani D . . 3 1 .
C171 C 0.4365(4) 0.6384(2) 0.2313(3) 0.0773 0.8446 Uani D . . 3 2 .
C190 C 0.3823(4) 0.5692(3) 0.3248(3) 0.0697 0.8446 Uani D . . 3 2 .
C191 C 0.4156(7) 0.6064(7) 0.3222(5) 0.0748 0.1554 Uani D . . 3 1 .
C36 C 0.3841(6) 0.2411 0.3018(5) 0.0503 0.5000 Uani . . . . . .
C45 C 0.7223(7) 0.2500 -0.0441(5) 0.0926 1.0000 Uani S T . . . .
C46 C 0.5487(7) 0.2500 -0.0429(6) 0.1172 1.0000 Uani S T . . . .
C43 C 0.6378(7) 0.2690(5) -0.0121(5) 0.0531 0.5000 Uani . . . . . .
C35 C 0.3719(10) 0.3273(7) 0.2107(8) 0.0850 0.5000 Uani . . . . . .
C69 C 0.3466(8) 0.2207(8) 0.1722(8) 0.1126 0.5000 Uani . . . . . .
C44 C 0.6305(11) 0.3343(7) -0.0308(7) 0.0926 0.5000 Uani . . . . . .
C34 C 0.4006(5) 0.2500 0.2246(4) 0.0826 1.0000 Uani S T . . . .
C700 C 0.3723(13) 0.2500 -0.1962(12) 0.3416 0.4843 Uani DS T . 4 2 .
C701 C 0.3208(13) 0.2500 -0.1901(10) 0.1714 0.5157 Uani DS T . 4 1 .
C710 C 0.2678(12) 0.2500 -0.2139(9) 0.3421 0.4843 Uani DS T . 4 2 .
C711 C 0.2295(11) 0.2500 -0.2389(8) 0.1721 0.5157 Uani DS T . 4 1 .
C720 C 0.2428(10) 0.2500 -0.2898(9) 0.3411 0.4843 Uani DS T . 4 2 .
C721 C 0.2453(9) 0.2500 -0.3133(8) 0.1693 0.5157 Uani DS T . 4 1 .
C730 C 0.1454(10) 0.2500 -0.2850(10) 0.3469 0.4843 Uani DS T . 4 2 .
C731 C 0.1492(9) 0.2500 -0.3401(9) 0.1716 0.5157 Uani DS T . 4 1 .
C740 C 0.0915(13) 0.2500 -0.3596(12) 0.3527 0.4843 Uani DS T . 4 2 .
C741 C 0.1365(14) 0.2500 -0.4223(10) 0.1696 0.5157 Uani DS T . 4 1 .
O150 O 0.5364(4) 0.3012(3) 0.1859(4) 0.0418 0.5000 Uani . . . 6 1 .
O151 O 0.5502(5) 0.2154(3) 0.2422(4) 0.0574 0.5000 Uani . . . 6 2 .
O160 O 0.6285(5) 0.3027(3) 0.1073(4) 0.0459 0.5000 Uani . . . 5 1 .
O161 O 0.6789(6) 0.2886(3) 0.0939(4) 0.0494 0.5000 Uani . . . 5 2 .
H443 H 0.6222 0.3395 -0.0838 0.1860 0.5000 Uiso R . . . . .
H442 H 0.6882 0.3537 -0.0099 0.1859 0.5000 Uiso R . . . . .
H441 H 0.5772 0.3500 -0.0082 0.1860 0.5000 Uiso R . . . . .
H4531 H 0.7204 0.2642 -0.0932 0.1360 0.5000 Uiso R . . . . .
H456 H 0.7767 0.2657 -0.0159 0.1360 0.5000 Uiso R . . . . .
H454 H 0.7250 0.2072 -0.0440 0.1360 0.5000 Uiso R . . . . .
H4641 H 0.5411 0.2571 -0.0947 0.1749 0.5000 Uiso R . . . . .
H466 H 0.5012 0.2711 -0.0188 0.1751 0.5000 Uiso R . . . . .
H463 H 0.5428 0.2073 -0.0358 0.1751 0.5000 Uiso R . . . . .
H123 H 0.6418 0.6665 -0.0220 0.1158 1.0000 Uiso R . . . . .
H121 H 0.7168 0.6594 0.0454 0.1163 1.0000 Uiso R . . . . .
H122 H 0.6101 0.6484 0.0529 0.1160 1.0000 Uiso R . . . . .
H131 H 0.5710 0.5744 -0.0843 0.1249 1.0000 Uiso R . . . . .
H132 H 0.5290 0.5621 -0.0093 0.1251 1.0000 Uiso R . . . . .
H133 H 0.5889 0.5130 -0.0455 0.1250 1.0000 Uiso R . . . . .
H141 H 0.7371 0.5955 -0.0884 0.0901 1.0000 Uiso R . . . . .
H143 H 0.8044 0.5872 -0.0168 0.0898 1.0000 Uiso R . . . . .
H142 H 0.7566 0.5308 -0.0560 0.0900 1.0000 Uiso R . . . . .
H273 H 1.1034 0.1929 -0.0908 0.0920 1.0000 Uiso R . . . . .
H272 H 1.0527 0.1599 -0.0316 0.0920 1.0000 Uiso R . . . . .
H271 H 0.9944 0.1950 -0.0938 0.0920 1.0000 Uiso R . . . . .
H283 H 1.1999 0.2500 0.0050 0.0769 1.0000 Uiso RS . . . . .
H284 H 1.1518 0.2853 0.0642 0.0782 1.0000 Uiso R . . . . .
H285 H 1.1518 0.2147 0.0642 0.0782 1.0000 Uiso R . . . . .
H313 H 0.4140 0.3065 0.6106 0.0939 1.0000 Uiso R . . . . .
H312 H 0.4762 0.3400 0.5607 0.0941 1.0000 Uiso R . . . . .
H311 H 0.3876 0.3057 0.5262 0.0937 1.0000 Uiso R . . . . .
H323 H 0.5549 0.2500 0.6645 0.0852 1.0000 Uiso RS . . . . .
H324 H 0.6163 0.2851 0.6136 0.0858 1.0000 Uiso R . . . . .
H325 H 0.6163 0.2149 0.6136 0.0858 1.0000 Uiso R . . . . .
H472 H 0.9633 0.4164 0.0323 0.1090 1.0000 Uiso R . . . . .
H471 H 0.8955 0.4705 0.0351 0.1092 1.0000 Uiso R . . . . .
H481 H 0.8786 0.4359 -0.0737 0.1582 1.0000 Uiso R . . . . .
H482 H 0.8632 0.3698 -0.0443 0.1581 1.0000 Uiso R . . . . .
H483 H 0.7858 0.4203 -0.0361 0.1579 1.0000 Uiso R . . . . .
H491 H 0.9446 0.5060 0.1775 0.0884 1.0000 Uiso R . . . . .
H492 H 0.8651 0.5471 0.1355 0.0880 1.0000 Uiso R . . . . .
H503 H 0.9828 0.6045 0.1986 0.1679 1.0000 Uiso R . . . . .
H502 H 0.9580 0.5759 0.2718 0.1680 1.0000 Uiso R . . . . .
H501 H 0.8839 0.6161 0.2260 0.1678 1.0000 Uiso R . . . . .
H512 H 0.7035 0.5009 0.4264 0.0741 1.0000 Uiso R . . . . .
H511 H 0.6333 0.5412 0.3764 0.0740 1.0000 Uiso R . . . . .
H521 H 0.7364 0.5996 0.4531 0.1252 1.0000 Uiso R . . . . .
H523 H 0.8199 0.5738 0.4146 0.1250 1.0000 Uiso R . . . . .
H522 H 0.7429 0.6139 0.3704 0.1249 1.0000 Uiso R . . . . .
H542 H 0.3788 0.4268 0.4288 0.1413 1.0000 Uiso R . . . . .
H541 H 0.4117 0.4196 0.3509 0.1409 1.0000 Uiso R . . . . .
H543 H 0.4220 0.3663 0.4055 0.1410 1.0000 Uiso R . . . . .
H3901 H 0.8280 0.4357 0.6141 0.1251 0.4841 Uiso R . . 1 2 .
H3903 H 0.8267 0.4788 0.5473 0.1250 0.4841 Uiso R . . 1 2 .
H3902 H 0.7479 0.4318 0.5505 0.1249 0.4841 Uiso R . . 1 2 .
H3911 H 0.8843 0.4492 0.6143 0.1250 0.5159 Uiso R . . 1 1 .
H3912 H 0.9126 0.4815 0.5453 0.1250 0.5159 Uiso R . . 1 1 .
H3913 H 0.8058 0.4709 0.5540 0.1249 0.5159 Uiso R . . 1 1 .
H4002 H 0.9896 0.3920 0.5983 0.1231 0.4841 Uiso R . . 1 2 .
H4003 H 0.9906 0.4460 0.5448 0.1229 0.4841 Uiso R . . 1 2 .
H4001 H 1.0105 0.3814 0.5168 0.1231 0.4841 Uiso R . . 1 2 .
H4013 H 0.9876 0.3682 0.5934 0.1352 0.5159 Uiso R . . 1 1 .
H4012 H 1.0123 0.3882 0.5157 0.1351 0.5159 Uiso R . . 1 1 .
H4011 H 0.9656 0.3262 0.5256 0.1348 0.5159 Uiso R . . 1 1 .
H4101 H 0.8124 0.3425 0.5968 0.1070 0.5159 Uiso R . . 1 1 .
H4103 H 0.7376 0.3736 0.5411 0.1071 0.5159 Uiso R . . 1 1 .
H4102 H 0.7935 0.3182 0.5167 0.1072 0.5159 Uiso R . . 1 1 .
H4111 H 0.8416 0.3275 0.5919 0.1189 0.4841 Uiso R . . 1 2 .
H4112 H 0.8888 0.3031 0.5251 0.1190 0.4841 Uiso R . . 1 2 .
H4113 H 0.7836 0.3236 0.5151 0.1191 0.4841 Uiso R . . 1 2 .
H2302 H 1.1658 0.3421 0.2027 0.1370 0.7033 Uiso R . . 2 1 .
H2301 H 1.0674 0.3676 0.1725 0.1369 0.7033 Uiso R . . 2 1 .
H2303 H 1.0732 0.3108 0.2238 0.1372 0.7033 Uiso R . . 2 1 .
H2311 H 1.1697 0.3120 0.2554 0.1281 0.2967 Uiso R . . 2 2 .
H2312 H 1.1259 0.3092 0.3308 0.1279 0.2967 Uiso R . . 2 2 .
H2313 H 1.0603 0.3038 0.2570 0.1280 0.2967 Uiso R . . 2 2 .
H2403 H 1.2160 0.3561 0.3392 0.1471 0.7033 Uiso R . . 2 1 .
H2401 H 1.1409 0.3835 0.3858 0.1469 0.7033 Uiso R . . 2 1 .
H2402 H 1.1221 0.3206 0.3481 0.1470 0.7033 Uiso R . . 2 1 .
H2411 H 1.2361 0.4074 0.3260 0.1291 0.2967 Uiso R . . 2 2 .
H2412 H 1.1571 0.4644 0.3331 0.1289 0.2967 Uiso R . . 2 2 .
H2413 H 1.1517 0.4013 0.3851 0.1290 0.2967 Uiso R . . 2 2 .
H2202 H 1.1879 0.4136 0.2018 0.1290 0.2967 Uiso R . . 2 2 .
H2201 H 1.0960 0.4517 0.1979 0.1290 0.2967 Uiso R . . 2 2 .
H2203 H 1.0932 0.3869 0.1671 0.1290 0.2967 Uiso R . . 2 2 .
H2211 H 1.2157 0.4371 0.2506 0.1330 0.7033 Uiso R . . 2 1 .
H2212 H 1.1587 0.4716 0.3061 0.1330 0.7033 Uiso R . . 2 1 .
H2213 H 1.1195 0.4671 0.2230 0.1330 0.7033 Uiso R . . 2 1 .
H1811 H 0.3017 0.5745 0.1786 0.1352 0.8446 Uiso R . . 3 2 .
H1813 H 0.3833 0.5349 0.1522 0.1352 0.8446 Uiso R . . 3 2 .
H1812 H 0.3211 0.5103 0.2135 0.1347 0.8446 Uiso R . . 3 2 .
H1702 H 0.3526 0.6336 0.1774 0.1110 0.1554 Uiso R . . 3 1 .
H1703 H 0.4564 0.6476 0.2058 0.1111 0.1554 Uiso R . . 3 1 .
H1701 H 0.4333 0.6014 0.1431 0.1110 0.1554 Uiso R . . 3 1 .
H1711 H 0.3782 0.6571 0.2171 0.1171 0.8446 Uiso R . . 3 2 .
H1712 H 0.4665 0.6581 0.2741 0.1170 0.8446 Uiso R . . 3 2 .
H1713 H 0.4754 0.6408 0.1918 0.1172 0.8446 Uiso R . . 3 2 .
H1902 H 0.3261 0.5924 0.3244 0.1061 0.8446 Uiso R . . 3 2 .
H1901 H 0.4286 0.5841 0.3611 0.1060 0.8446 Uiso R . . 3 2 .
H1903 H 0.3700 0.5281 0.3344 0.1061 0.8446 Uiso R . . 3 2 .
H1912 H 0.3375 0.6339 0.3150 0.1080 0.1554 Uiso R . . 3 1 .
H1911 H 0.4863 0.6402 0.3338 0.1080 0.1554 Uiso R . . 3 1 .
H1913 H 0.4175 0.5607 0.3630 0.1080 0.1554 Uiso R . . 3 1 .
H7001 H 0.3832 0.2500 -0.1444 0.3061 0.4843 Uiso RS . . 4 2 .
H7003 H 0.3997 0.2846 -0.2149 0.3059 0.4843 Uiso R . . 4 2 .
H7005 H 0.3997 0.2154 -0.2149 0.3059 0.4843 Uiso R . . 4 2 .
H7015 H 0.2964 0.2500 -0.1438 0.3220 0.5157 Uiso RS . . 4 1 .
H7012 H 0.3582 0.2847 -0.1950 0.3219 0.5157 Uiso R . . 4 1 .
H7014 H 0.3582 0.2153 -0.1950 0.3219 0.5157 Uiso R . . 4 1 .
H7104 H 0.2416 0.2852 -0.1937 0.2531 0.4843 Uiso R . . 4 2 .
H7103 H 0.2416 0.2148 -0.1937 0.2531 0.4843 Uiso R . . 4 2 .
H7113 H 0.1925 0.2852 -0.2336 0.2600 0.5157 Uiso R . . 4 1 .
H7114 H 0.1925 0.2148 -0.2336 0.2600 0.5157 Uiso R . . 4 1 .
H7203 H 0.2594 0.2858 -0.3148 0.2601 0.4843 Uiso R . . 4 2 .
H7204 H 0.2594 0.2142 -0.3148 0.2601 0.4843 Uiso R . . 4 2 .
H7214 H 0.2782 0.2858 -0.3261 0.2602 0.5157 Uiso R . . 4 1 .
H7212 H 0.2782 0.2142 -0.3261 0.2602 0.5157 Uiso R . . 4 1 .
H7304 H 0.1382 0.2854 -0.2559 0.2722 0.4843 Uiso R . . 4 2 .
H7303 H 0.1382 0.2146 -0.2559 0.2722 0.4843 Uiso R . . 4 2 .
H7312 H 0.1229 0.2854 -0.3208 0.2558 0.5157 Uiso R . . 4 1 .
H7314 H 0.1229 0.2146 -0.3208 0.2558 0.5157 Uiso R . . 4 1 .
H7401 H 0.0325 0.2500 -0.3396 0.3540 0.4843 Uiso RS . . 4 2 .
H7404 H 0.0977 0.2852 -0.3887 0.3541 0.4843 Uiso R . . 4 2 .
H7405 H 0.0977 0.2148 -0.3887 0.3541 0.4843 Uiso R . . 4 2 .
H7413 H 0.0699 0.2500 -0.4307 0.3201 0.5157 Uiso RS . . 4 1 .
H7414 H 0.1611 0.2849 -0.4432 0.3200 0.5157 Uiso R . . 4 1 .
H7415 H 0.1611 0.2151 -0.4432 0.3200 0.5157 Uiso R . . 4 1 .
H351 H 0.3052 0.3315 0.2130 0.1122 0.5000 Uiso R . . . . .
H352 H 0.4044 0.3498 0.2455 0.1122 0.5000 Uiso R . . . . .
H353 H 0.3842 0.3380 0.1629 0.1122 0.5000 Uiso R . . . . .
H691 H 0.2833 0.2222 0.1795 0.1772 0.5000 Uiso R . . . . .
H692 H 0.3557 0.2385 0.1266 0.1772 0.5000 Uiso R . . . . .
H693 H 0.3689 0.1808 0.1702 0.1772 0.5000 Uiso R . . . . .
H361 H 0.3193 0.2407 0.3064 0.0704 0.5000 Uiso R . . . . .
H362 H 0.4130 0.2728 0.3284 0.0704 0.5000 Uiso R . . . . .
H363 H 0.4107 0.2043 0.3191 0.0704 0.5000 Uiso R . . . . .
H531 H 0.5189 0.4705 0.4231 0.0965 1.0000 Uiso R . . . . .
H532 H 0.5311 0.4159 0.4742 0.0965 1.0000 Uiso R . . . . .
H11 H 0.5863 0.4418 0.1521 0.0551 1.0000 Uiso R . . . . .
H51 H 0.9041 0.2500 0.3047 0.0537 1.0000 Uiso RS . . . . .
H52 H 0.8390 0.2500 0.3661 0.0537 1.0000 Uiso RS . . . . .
H41 H 0.9581 0.2500 0.1862 0.0486 1.0000 Uiso RS . . . . .
H134 H 0.7255 0.2500 0.4387 0.0458 1.0000 Uiso RS . . . . .
H1801 H 0.2805 0.5490 0.2375 0.0810 0.1554 Uiso R . . 3 1 .
H1802 H 0.3429 0.5014 0.2788 0.0810 0.1554 Uiso R . . 3 1 .
H1803 H 0.3412 0.5074 0.1953 0.0810 0.1554 Uiso R . . 3 1 .
O220 O 0.5524(6) 0.3924(4) 0.3669(3) 0.0644 0.4624 Uani D . . 7 2 .
O221 O 0.5866(5) 0.4038(2) 0.3819(4) 0.0480 0.5376 Uani D . . 7 1 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Cu -1.9646 0.5888 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 . C10 . O6 . 116.5(4) yes
C11 . C10 . O7 . 117.4(5) yes
O6 . C10 . O7 . 126.0(5) yes
C11 . C10 . Cu1 . 148.4(4) yes
O6 . C10 . Cu1 . 32.2(2) yes
O7 . C10 . Cu1 . 94.0(3) yes
C10 . C11 . C12 . 110.2(5) yes
C10 . C11 . C13 . 108.1(5) yes
C12 . C11 . C13 . 111.3(5) yes
C10 . C11 . C14 . 108.6(4) yes
C12 . C11 . C14 . 108.4(5) yes
C13 . C11 . C14 . 110.2(5) yes
C11 . C12 . H123 . 109.0 no
C11 . C12 . H121 . 110.5 no
H123 . C12 . H121 . 109.2 no
C11 . C12 . H122 . 109.1 no
H123 . C12 . H122 . 108.6 no
H121 . C12 . H122 . 110.4 no
C11 . C13 . H131 . 109.0 no
C11 . C13 . H132 . 110.1 no
H131 . C13 . H132 . 110.6 no
C11 . C13 . H133 . 108.6 no
H131 . C13 . H133 . 107.9 no
H132 . C13 . H133 . 110.5 no
C11 . C14 . H141 . 110.4 no
C11 . C14 . H143 . 107.9 no
H141 . C14 . H143 . 108.9 no
C11 . C14 . H142 . 108.9 no
H141 . C14 . H142 . 110.4 no
H143 . C14 . H142 . 110.3 no
C16 . C15 . O8 . 118.3(3) yes
C16 . C15 . O9 . 115.7(4) yes
O8 . C15 . O9 . 126.0(4) yes
C16 . C15 . Cu1 . 149.8(2) yes
O8 . C15 . Cu1 . 32.5(2) yes
O9 . C15 . Cu1 . 94.0(3) yes
C15 . C16 . C180 . 108.49(5) yes
C15 . C16 . C170 . 108.49(5) yes
C180 . C16 . C170 . 110.43(5) yes
C15 . C16 . C191 . 108.49(5) yes
C180 . C16 . C191 . 110.43(5) yes
C170 . C16 . C191 . 110.44(5) yes
C15 . C16 . C181 . 108.48(5) yes
C15 . C16 . C171 . 108.50(5) yes
C181 . C16 . C171 . 110.44(5) yes
C15 . C16 . C190 . 108.48(5) yes
C181 . C16 . C190 . 110.46(5) yes
C171 . C16 . C190 . 110.42(5) yes
C21 . C20 . O11 . 118.7(3) yes
C21 . C20 . O12 . 116.4(3) yes
O11 . C20 . O12 . 124.9(4) yes
C21 . C20 . Cu2 . 155.6(2) yes
O11 . C20 . Cu2 . 36.9(2) yes
O12 . C20 . Cu2 . 88.1(3) yes
C20 . C21 . C230 . 109.94(5) yes
C20 . C21 . C240 . 109.90(5) yes
C230 . C21 . C240 . 109.04(5) yes
C20 . C21 . C221 . 109.93(5) yes
C230 . C21 . C221 . 108.99(5) yes
C240 . C21 . C221 . 109.01(5) yes
C20 . C21 . C231 . 109.90(5) yes
C20 . C21 . C241 . 109.91(5) yes
C231 . C21 . C241 . 109.02(5) yes
C20 . C21 . C220 . 109.91(5) yes
C231 . C21 . C220 . 109.03(5) yes
C241 . C21 . C220 . 109.04(5) yes
O10 3_555 C25 . C26 . 116.7(3) yes
O10 3_555 C25 . O10 . 126.6(5) yes
C26 . C25 . O10 . 116.7(3) yes
C25 . C26 . C27 3_555 110.9(4) yes
C25 . C26 . C27 . 110.9(4) yes
C27 3_555 C26 . C27 . 111.0(6) yes
C25 . C26 . C28 . 105.9(6) yes
C27 3_555 C26 . C28 . 109.1(4) yes
C27 . C26 . C28 . 109.1(4) yes
C26 . C27 . H273 . 110.5 no
C26 . C27 . H272 . 109.3 no
H273 . C27 . H272 . 109.7 no
C26 . C27 . H271 . 108.4 no
H273 . C27 . H271 . 109.7 no
H272 . C27 . H271 . 109.2 no
C26 . C28 . H284 3_555 109.8 no
C26 . C28 . H285 3_555 109.8 no
H284 3_555 C28 . H285 3_555 109.8 no
C26 . C28 . H283 . 109.8 no
H284 3_555 C28 . H283 . 108.8 no
H285 3_555 C28 . H283 . 108.8 no
C26 . C28 . H284 . 109.8 no
H284 3_555 C28 . H284 . 109.8 no
H283 . C28 . H284 . 108.8 no
C26 . C28 . H285 . 109.8 no
H285 3_555 C28 . H285 . 109.8 no
H283 . C28 . H285 . 108.8 no
H284 . C28 . H285 . 109.8 no
O14 3_555 C29 . C30 . 116.5(3) yes
O14 3_555 C29 . O14 . 126.8(6) yes
C30 . C29 . O14 . 116.5(3) yes
C29 . C30 . C31 3_555 110.2(4) yes
C29 . C30 . C31 . 110.2(4) yes
C31 3_555 C30 . C31 . 110.9(7) yes
C29 . C30 . C32 . 105.2(6) yes
C31 3_555 C30 . C32 . 110.1(4) yes
C31 . C30 . C32 . 110.1(4) yes
C30 . C31 . H313 . 109.5 no
C30 . C31 . H312 . 109.3 no
H313 . C31 . H312 . 108.7 no
C30 . C31 . H311 . 109.2 no
H313 . C31 . H311 . 110.0 no
H312 . C31 . H311 . 110.2 no
C30 . C32 . H324 3_555 109.4 no
C30 . C32 . H325 3_555 109.4 no
H324 3_555 C32 . H325 3_555 109.8 no
C30 . C32 . H323 . 108.5 no
H324 3_555 C32 . H323 . 109.9 no
H325 3_555 C32 . H323 . 109.9 no
C30 . C32 . H324 . 109.4 no
H324 3_555 C32 . H324 . 109.8 no
H323 . C32 . H324 . 109.9 no
C30 . C32 . H325 . 109.4 no
H325 3_555 C32 . H325 . 109.8 no
H323 . C32 . H325 . 109.9 no
H324 . C32 . H325 . 109.8 no
O150 3_555 C33 . Cu6 3_555 35.0(3) yes
O150 3_555 C33 . Cu6 . 94.9(4) yes
Cu6 3_555 C33 . Cu6 . 66.41(15) yes
O150 3_555 C33 . C34 . 115.1(4) yes
Cu6 3_555 C33 . C34 . 146.73(8) yes
Cu6 . C33 . C34 . 146.73(8) yes
O150 3_555 C33 . O150 . 111.4(6) yes
Cu6 3_555 C33 . O150 . 94.9(4) yes
Cu6 . C33 . O150 . 35.0(3) yes
C34 . C33 . O150 . 115.1(4) yes
O151 3_555 C33 . Cu6 3_555 87.8(5) yes
O151 3_555 C33 . Cu6 . 35.8(4) yes
Cu6 3_555 C33 . Cu6 . 66.41(15) yes
O151 3_555 C33 . C34 . 121.8(5) yes
Cu6 3_555 C33 . C34 . 146.73(8) yes
Cu6 . C33 . C34 . 146.73(8) yes
O151 3_555 C33 . O151 . 89.7(10) yes
Cu6 3_555 C33 . O151 . 35.8(4) yes
Cu6 . C33 . O151 . 87.8(5) yes
C34 . C33 . O151 . 121.8(5) yes
C38 . C37 . O17 . 116.8(3) yes
C38 . C37 . O18 . 118.4(3) yes
O17 . C37 . O18 . 124.8(4) yes
C38 . C37 . Cu2 . 152.0(2) yes
O17 . C37 . Cu2 . 35.2(2) yes
O18 . C37 . Cu2 . 89.7(3) yes
C37 . C38 . C391 . 109.06(5) yes
C37 . C38 . C401 . 109.00(5) yes
C391 . C38 . C401 . 109.91(5) yes
C37 . C38 . C410 . 109.04(5) yes
C391 . C38 . C410 . 109.91(5) yes
C401 . C38 . C410 . 109.89(5) yes
C37 . C38 . C390 . 109.01(5) yes
C37 . C38 . C400 . 109.02(5) yes
C390 . C38 . C400 . 109.90(5) yes
C37 . C38 . C411 . 109.06(5) yes
C390 . C38 . C411 . 109.91(5) yes
C400 . C38 . C411 . 109.92(5) yes
C43 3_555 C42 . O160 3_555 104.2(5) yes
C43 3_555 C42 . Cu6 3_555 131.0(4) yes
O160 3_555 C42 . Cu6 3_555 29.7(3) yes
C43 3_555 C42 . Cu6 . 162.9(4) yes
O160 3_555 C42 . Cu6 . 91.8(4) yes
Cu6 3_555 C42 . Cu6 . 65.96(16) yes
C43 3_555 C42 . C43 . 32.0(8) yes
O160 3_555 C42 . C43 . 134.5(6) yes
Cu6 3_555 C42 . C43 . 162.9(4) yes
Cu6 . C42 . C43 . 131.0(4) yes
C43 3_555 C42 . O160 . 134.5(6) yes
O160 3_555 C42 . O160 . 111.7(7) yes
Cu6 3_555 C42 . O160 . 91.8(4) yes
Cu6 . C42 . O160 . 29.7(3) yes
C43 . C42 . O160 . 104.2(5) yes
C43 3_555 C42 . O161 3_555 101.4(6) yes
C43 3_555 C42 . Cu6 3_555 131.0(4) yes
O161 3_555 C42 . Cu6 3_555 35.6(5) yes
C43 3_555 C42 . Cu6 . 162.9(4) yes
O161 3_555 C42 . Cu6 . 94.9(6) yes
Cu6 3_555 C42 . Cu6 . 65.96(16) yes
C43 3_555 C42 . C43 . 32.0(8) yes
O161 3_555 C42 . C43 . 130.7(7) yes
Cu6 3_555 C42 . C43 . 162.9(4) yes
Cu6 . C42 . C43 . 131.0(4) yes
C43 3_555 C42 . O161 . 130.7(7) yes
O161 3_555 C42 . O161 . 111.3(11) yes
Cu6 3_555 C42 . O161 . 94.9(6) yes
Cu6 . C42 . O161 . 35.6(5) yes
C43 . C42 . O161 . 101.4(6) yes
C48 . C47 . O19 . 113.6(8) yes
C48 . C47 . H472 . 108.8 no
O19 . C47 . H472 . 110.8 no
C48 . C47 . H471 . 107.9 no
O19 . C47 . H471 . 109.1 no
H472 . C47 . H471 . 106.4 no
C47 . C48 . H481 . 108.6 no
C47 . C48 . H482 . 108.2 no
H481 . C48 . H482 . 110.4 no
C47 . C48 . H483 . 108.3 no
H481 . C48 . H483 . 110.4 no
H482 . C48 . H483 . 110.8 no
C50 . C49 . O20 . 112.4(5) yes
C50 . C49 . H491 . 108.6 no
O20 . C49 . H491 . 109.0 no
C50 . C49 . H492 . 107.8 no
O20 . C49 . H492 . 109.0 no
H491 . C49 . H492 . 110.1 no
C49 . C50 . H503 . 109.8 no
C49 . C50 . H502 . 108.9 no
H503 . C50 . H502 . 110.0 no
C49 . C50 . H501 . 107.8 no
H503 . C50 . H501 . 110.2 no
H502 . C50 . H501 . 110.1 no
C52 . C51 . O21 . 111.9(5) yes
C52 . C51 . H512 . 110.7 no
O21 . C51 . H512 . 109.3 no
C52 . C51 . H511 . 108.4 no
O21 . C51 . H511 . 108.2 no
H512 . C51 . H511 . 108.2 no
C51 . C52 . H521 . 109.4 no
C51 . C52 . H523 . 108.6 no
H521 . C52 . H523 . 109.5 no
C51 . C52 . H522 . 108.9 no
H521 . C52 . H522 . 109.7 no
H523 . C52 . H522 . 110.7 no
C54 . C53 . H531 . 111.3 no
C54 . C53 . H532 . 110.3 no
H531 . C53 . H532 . 109.5 no
C54 . C53 . O221 . 112.4(7) yes
H531 . C53 . O221 . 106.8 no
H532 . C53 . O221 . 106.4 no
C54 . C53 . H531 . 111.3 no
C54 . C53 . H532 . 110.3 no
H531 . C53 . H532 . 109.5 no
C54 . C53 . O220 . 89.3(7) yes
H531 . C53 . O220 . 118.0 no
H532 . C53 . O220 . 116.6 no
C53 . C54 . H542 . 111.0 no
C53 . C54 . H541 . 108.5 no
H542 . C54 . H541 . 109.3 no
C53 . C54 . H543 . 109.4 no
H542 . C54 . H543 . 109.5 no
H541 . C54 . H543 . 109.2 no
Cu1 . O1 . Cu3 . 88.76(12) yes
Cu1 . O1 . Cu4 . 88.67(13) yes
Cu3 . O1 . Cu4 . 136.49(18) yes
Cu1 . O1 . Cu6 . 145.08(15) yes
Cu3 . O1 . Cu6 . 78.87(10) yes
Cu4 . O1 . Cu6 . 78.83(10) yes
Cu1 . O1 . H11 . 110.8 no
Cu3 . O1 . H11 . 110.7 no
Cu4 . O1 . H11 . 110.7 no
Cu6 . O1 . H11 . 104.2 no
Cu4 . O2 . Cu5 . 96.59(13) yes
Cu4 . O2 . Cu6 . 101.62(16) yes
Cu5 . O2 . Cu6 . 127.7(2) yes
Cu4 . O2 . Cu7 . 118.00(17) yes
Cu5 . O2 . Cu7 . 120.66(19) yes
Cu6 . O2 . Cu7 . 92.58(13) yes
Cu3 . O3 . Cu6 . 102.01(15) yes
Cu3 . O3 . Cu7 . 119.72(15) yes
Cu6 . O3 . Cu7 . 92.28(12) yes
Cu3 . O3 . Cu8 . 96.47(13) yes
Cu6 . O3 . Cu8 . 123.31(16) yes
Cu7 . O3 . Cu8 . 123.08(17) yes
Cu8 3_555 O4 . Cu8 . 122.4(2) yes
Cu8 3_555 O4 . H41 . 100.7 no
Cu8 . O4 . H41 . 100.7 no
Cu7 3_555 O5 . Cu7 . 156.1(2) yes
Cu7 3_555 O5 . H51 . 97.0 no
Cu7 . O5 . H51 . 97.0 no
Cu7 3_555 O5 . H52 . 96.9 no
Cu7 . O5 . H52 . 96.9 no
H51 . O5 . H52 . 108.4 no
C10 . O6 . Cu1 . 127.4(3) yes
C10 . O7 . Cu3 . 130.6(4) yes
C15 . O8 . Cu1 . 127.3(3) yes
C15 . O9 . Cu4 . 130.1(3) yes
C25 . O10 . Cu8 . 132.2(3) yes
C20 . O11 . Cu2 . 120.7(3) yes
C20 . O12 . Cu7 . 131.2(3) yes
Cu5 3_555 O13 . Cu5 . 115.8(2) yes
Cu5 3_555 O13 . H134 . 103.9 no
Cu5 . O13 . H134 . 103.9 no
C29 . O14 . Cu5 . 131.9(3) yes
C37 . O17 . Cu2 . 122.8(3) yes
C37 . O18 . Cu7 . 129.0(3) yes
C47 . O19 . Cu3 . 130.0(4) yes
C47 . O19 . Cu8 . 128.7(3) yes
Cu3 . O19 . Cu8 . 99.64(15) yes
C49 . O20 . Cu1 . 124.5(4) yes
C49 . O20 . Cu2 . 119.8(4) yes
Cu1 . O20 . Cu2 . 100.45(15) yes
C49 . O20 . Cu3 . 106.9(3) yes
Cu1 . O20 . Cu3 . 86.28(15) yes
Cu2 . O20 . Cu3 . 114.46(15) yes
C51 . O21 . Cu1 . 123.7(3) yes
C51 . O21 . Cu2 . 121.0(3) yes
Cu1 . O21 . Cu2 . 100.38(15) yes
C51 . O21 . Cu4 . 105.9(3) yes
Cu1 . O21 . Cu4 . 85.09(14) yes
Cu2 . O21 . Cu4 . 115.78(15) yes
O1 . Cu1 . O21 . 89.21(13) yes
O1 . Cu1 . O20 . 88.98(13) yes
O21 . Cu1 . O20 . 79.10(15) yes
O1 . Cu1 . C15 . 76.98(12) yes
O21 . Cu1 . C15 . 87.81(14) yes
O20 . Cu1 . C15 . 160.97(13) yes
O1 . Cu1 . O6 . 94.86(15) yes
O21 . Cu1 . O6 . 172.77(19) yes
O20 . Cu1 . O6 . 94.96(17) yes
C15 . Cu1 . O6 . 98.92(17) yes
O1 . Cu1 . O8 . 95.41(15) yes
O21 . Cu1 . O8 . 96.29(16) yes
O20 . Cu1 . O8 . 173.62(18) yes
C15 . Cu1 . O8 . 20.19(14) yes
O6 . Cu1 . O8 . 89.29(17) yes
O1 . Cu1 . C10 . 76.84(13) yes
O21 . Cu1 . C10 . 159.15(14) yes
O20 . Cu1 . C10 . 85.15(16) yes
C15 . Cu1 . C10 . 103.71(15) yes
O6 . Cu1 . C10 . 20.41(14) yes
O1 . Cu1 . Cu2 . 91.17(8) yes
O21 . Cu1 . Cu2 . 39.62(10) yes
O20 . Cu1 . Cu2 . 39.60(11) yes
C15 . Cu1 . Cu2 . 126.71(9) yes
O6 . Cu1 . Cu2 . 134.09(14) yes
O1 . Cu1 . Cu3 . 39.55(7) yes
O21 . Cu1 . Cu3 . 99.89(10) yes
O20 . Cu1 . Cu3 . 54.67(11) yes
C15 . Cu1 . Cu3 . 115.26(10) yes
O6 . Cu1 . Cu3 . 79.70(11) yes
O1 . Cu1 . Cu4 . 39.50(7) yes
O21 . Cu1 . Cu4 . 55.81(12) yes
O20 . Cu1 . Cu4 . 101.18(10) yes
C15 . Cu1 . Cu4 . 59.86(9) yes
O6 . Cu1 . Cu4 . 130.14(14) yes
O8 . Cu1 . C10 . 100.35(16) yes
O8 . Cu1 . Cu2 . 135.39(12) yes
C10 . Cu1 . Cu2 . 124.07(11) yes
O8 . Cu1 . Cu3 . 131.05(13) yes
C10 . Cu1 . Cu3 . 59.56(10) yes
Cu2 . Cu1 . Cu3 . 76.56(3) yes
O8 . Cu1 . Cu4 . 79.53(12) yes
C10 . Cu1 . Cu4 . 115.12(11) yes
Cu2 . Cu1 . Cu4 . 78.05(3) yes
Cu3 . Cu1 . Cu4 . 72.49(2) yes
Cu1 . Cu2 . C20 . 133.31(11) yes
Cu1 . Cu2 . C37 . 130.94(11) yes
C20 . Cu2 . C37 . 82.55(15) yes
Cu1 . Cu2 . O11 . 133.33(13) yes
C20 . Cu2 . O11 . 22.39(14) yes
C37 . Cu2 . O11 . 93.12(16) yes
Cu1 . Cu2 . O21 . 40.00(10) yes
C20 . Cu2 . O21 . 157.25(15) yes
C37 . Cu2 . O21 . 93.05(15) yes
O11 . Cu2 . O21 . 173.30(17) yes
Cu1 . Cu2 . O20 . 39.96(10) yes
C20 . Cu2 . O20 . 96.14(15) yes
C37 . Cu2 . O20 . 158.48(14) yes
O11 . Cu2 . O20 . 93.46(16) yes
O21 . Cu2 . O20 . 79.84(15) yes
Cu1 . Cu2 . O17 . 133.90(11) yes
C20 . Cu2 . O17 . 90.04(16) yes
C37 . Cu2 . O17 . 22.03(13) yes
O11 . Cu2 . O17 . 92.59(17) yes
O21 . Cu2 . O17 . 94.12(15) yes
Cu1 . Cu2 . Cu7 . 99.85(3) yes
C20 . Cu2 . Cu7 . 63.68(10) yes
C37 . Cu2 . Cu7 . 62.99(9) yes
O11 . Cu2 . Cu7 . 86.07(10) yes
O21 . Cu2 . Cu7 . 94.40(11) yes
O20 . Cu2 . O17 . 173.75(15) yes
O20 . Cu2 . Cu7 . 97.07(11) yes
O17 . Cu2 . Cu7 . 84.89(10) yes
O20 . Cu3 . Cu1 . 39.05(8) yes
O20 . Cu3 . O7 . 90.91(15) yes
Cu1 . Cu3 . O7 . 75.22(10) yes
O20 . Cu3 . O3 . 100.99(13) yes
Cu1 . Cu3 . O3 . 115.41(9) yes
O7 . Cu3 . O3 . 167.95(15) yes
O20 . Cu3 . O1 . 85.76(13) yes
Cu1 . Cu3 . O1 . 51.69(10) yes
O7 . Cu3 . O1 . 91.40(14) yes
O3 . Cu3 . O1 . 91.36(12) yes
O20 . Cu3 . O19 . 100.49(16) yes
Cu1 . Cu3 . O19 . 136.56(13) yes
O7 . Cu3 . O19 . 95.56(15) yes
O3 . Cu3 . O19 . 80.53(13) yes
O1 . Cu3 . O19 . 170.54(14) yes
O20 . Cu3 . Cu4 . 77.29(8) yes
Cu1 . Cu3 . Cu4 . 53.68(2) yes
O7 . Cu3 . Cu4 . 111.24(10) yes
O3 . Cu3 . Cu4 . 73.71(8) yes
O1 . Cu3 . Cu4 . 21.72(10) yes
O20 . Cu3 . Cu6 . 118.82(8) yes
Cu1 . Cu3 . Cu6 . 106.46(3) yes
O7 . Cu3 . Cu6 . 135.49(13) yes
O3 . Cu3 . Cu6 . 38.46(9) yes
O1 . Cu3 . Cu6 . 61.48(9) yes
O20 . Cu3 . Cu7 . 73.57(8) yes
Cu1 . Cu3 . Cu7 . 86.48(2) yes
O7 . Cu3 . Cu7 . 161.64(11) yes
O3 . Cu3 . Cu7 . 29.82(9) yes
O1 . Cu3 . Cu7 . 77.99(10) yes
O20 . Cu3 . Cu8 . 112.01(9) yes
Cu1 . Cu3 . Cu8 . 146.75(4) yes
O7 . Cu3 . Cu8 . 131.49(10) yes
O3 . Cu3 . Cu8 . 41.57(8) yes
O1 . Cu3 . Cu8 . 130.75(9) yes
O19 . Cu3 . Cu4 . 153.07(11) yes
O19 . Cu3 . Cu6 . 109.10(10) yes
Cu4 . Cu3 . Cu6 . 52.83(2) yes
O19 . Cu3 . Cu7 . 96.86(12) yes
Cu4 . Cu3 . Cu7 . 56.52(2) yes
Cu6 . Cu3 . Cu7 . 51.15(2) yes
O19 . Cu3 . Cu8 . 40.23(10) yes
Cu4 . Cu3 . Cu8 . 115.18(2) yes
Cu6 . Cu3 . Cu8 . 69.96(2) yes
Cu7 . Cu3 . Cu8 . 65.23(2) yes
Cu1 . Cu4 . O21 . 39.09(8) yes
Cu1 . Cu4 . Cu3 . 53.828(19) yes
O21 . Cu4 . Cu3 . 76.22(7) yes
Cu1 . Cu4 . O2 . 116.78(10) yes
O21 . Cu4 . O2 . 100.51(14) yes
Cu3 . Cu4 . O2 . 74.80(9) yes
Cu1 . Cu4 . O1 . 51.83(10) yes
O21 . Cu4 . O1 . 85.17(13) yes
Cu3 . Cu4 . O1 . 21.79(10) yes
O2 . Cu4 . O1 . 92.34(13) yes
Cu1 . Cu4 . O9 . 75.30(12) yes
O21 . Cu4 . O9 . 92.66(16) yes
Cu3 . Cu4 . O9 . 111.19(11) yes
O2 . Cu4 . O9 . 166.60(18) yes
O1 . Cu4 . O9 . 91.23(15) yes
Cu1 . Cu4 . Cu5 . 145.75(4) yes
O21 . Cu4 . Cu5 . 109.84(9) yes
Cu3 . Cu4 . Cu5 . 116.10(3) yes
O2 . Cu4 . Cu5 . 41.30(9) yes
O1 . Cu4 . Cu5 . 132.17(10) yes
Cu1 . Cu4 . Cu6 . 106.70(3) yes
O21 . Cu4 . Cu6 . 117.37(8) yes
Cu3 . Cu4 . Cu6 . 52.92(2) yes
O2 . Cu4 . Cu6 . 38.66(11) yes
O1 . Cu4 . Cu6 . 61.60(9) yes
Cu1 . Cu4 . Cu7 . 87.25(3) yes
O21 . Cu4 . Cu7 . 72.14(8) yes
Cu3 . Cu4 . Cu7 . 57.535(19) yes
O2 . Cu4 . Cu7 . 30.53(10) yes
O1 . Cu4 . Cu7 . 79.06(10) yes
Cu1 . Cu4 . O221 . 129.6(2) yes
O21 . Cu4 . O221 . 93.4(2) yes
Cu3 . Cu4 . O221 . 150.00(19) yes
O2 . Cu4 . O221 . 79.71(18) yes
O1 . Cu4 . O221 . 171.5(2) yes
O9 . Cu4 . Cu5 . 131.04(11) yes
O9 . Cu4 . Cu6 . 135.19(15) yes
Cu5 . Cu4 . Cu6 . 71.47(2) yes
O9 . Cu4 . Cu7 . 162.46(13) yes
Cu5 . Cu4 . Cu7 . 64.43(2) yes
Cu6 . Cu4 . Cu7 . 51.58(2) yes
O9 . Cu4 . O221 . 97.2(2) yes
Cu5 . Cu4 . O221 . 40.85(15) yes
Cu6 . Cu4 . O221 . 112.21(15) yes
Cu7 . Cu4 . O221 . 92.56(19) yes
Cu1 . Cu4 . O21 . 39.09(8) yes
Cu1 . Cu4 . Cu3 . 53.828(19) yes
O21 . Cu4 . Cu3 . 76.22(7) yes
Cu1 . Cu4 . O2 . 116.78(10) yes
O21 . Cu4 . O2 . 100.51(14) yes
Cu3 . Cu4 . O2 . 74.80(9) yes
Cu1 . Cu4 . O1 . 51.83(10) yes
O21 . Cu4 . O1 . 85.17(13) yes
Cu3 . Cu4 . O1 . 21.79(10) yes
O2 . Cu4 . O1 . 92.34(13) yes
Cu1 . Cu4 . O9 . 75.30(12) yes
O21 . Cu4 . O9 . 92.66(16) yes
Cu3 . Cu4 . O9 . 111.19(11) yes
O2 . Cu4 . O9 . 166.60(18) yes
O1 . Cu4 . O9 . 91.23(15) yes
Cu1 . Cu4 . Cu5 . 145.75(4) yes
O21 . Cu4 . Cu5 . 109.84(9) yes
Cu3 . Cu4 . Cu5 . 116.10(3) yes
O2 . Cu4 . Cu5 . 41.30(9) yes
O1 . Cu4 . Cu5 . 132.17(10) yes
Cu1 . Cu4 . Cu6 . 106.70(3) yes
O21 . Cu4 . Cu6 . 117.37(8) yes
Cu3 . Cu4 . Cu6 . 52.92(2) yes
O2 . Cu4 . Cu6 . 38.66(11) yes
O1 . Cu4 . Cu6 . 61.60(9) yes
Cu1 . Cu4 . Cu7 . 87.25(3) yes
O21 . Cu4 . Cu7 . 72.14(8) yes
Cu3 . Cu4 . Cu7 . 57.535(19) yes
O2 . Cu4 . Cu7 . 30.53(10) yes
O1 . Cu4 . Cu7 . 79.06(10) yes
Cu1 . Cu4 . O220 . 143.9(3) yes
O21 . Cu4 . O220 . 110.6(3) yes
Cu3 . Cu4 . O220 . 156.51(17) yes
O2 . Cu4 . O220 . 81.80(19) yes
O1 . Cu4 . O220 . 163.9(3) yes
O9 . Cu4 . Cu5 . 131.04(11) yes
O9 . Cu4 . Cu6 . 135.19(15) yes
Cu5 . Cu4 . Cu6 . 71.47(2) yes
O9 . Cu4 . Cu7 . 162.46(13) yes
Cu5 . Cu4 . Cu7 . 64.43(2) yes
Cu6 . Cu4 . Cu7 . 51.58(2) yes
O9 . Cu4 . O220 . 91.3(2) yes
Cu5 . Cu4 . O220 . 40.51(17) yes
Cu6 . Cu4 . O220 . 106.3(2) yes
Cu7 . Cu4 . O220 . 102.09(18) yes
Cu4 . Cu5 . O14 . 130.81(10) yes
Cu4 . Cu5 . O151 3_555 70.79(16) yes
O14 . Cu5 . O151 3_555 116.01(18) yes
Cu4 . Cu5 . O13 . 138.03(12) yes
O14 . Cu5 . O13 . 90.95(15) yes
O151 3_555 Cu5 . O13 . 88.7(2) yes
Cu4 . Cu5 . O2 . 42.11(9) yes
O14 . Cu5 . O2 . 172.36(14) yes
O151 3_555 Cu5 . O2 . 61.05(18) yes
O13 . Cu5 . O2 . 95.95(15) yes
Cu4 . Cu5 . Cu7 . 63.77(2) yes
O14 . Cu5 . Cu7 . 157.00(12) yes
O151 3_555 Cu5 . Cu7 . 84.45(13) yes
O13 . Cu5 . Cu7 . 78.52(11) yes
O2 . Cu5 . Cu7 . 29.48(11) yes
Cu4 . Cu5 . O221 . 40.91(17) yes
O14 . Cu5 . O221 . 93.59(16) yes
O151 3_555 Cu5 . O221 . 102.1(3) yes
O13 . Cu5 . O221 . 165.1(3) yes
O2 . Cu5 . O221 . 80.55(16) yes
Cu7 . Cu5 . O221 . 92.03(12) yes
Cu4 . Cu5 . O14 . 130.81(10) yes
Cu4 . Cu5 . O151 3_555 70.79(16) yes
O14 . Cu5 . O151 3_555 116.01(18) yes
Cu4 . Cu5 . O13 . 138.03(12) yes
O14 . Cu5 . O13 . 90.95(15) yes
O151 3_555 Cu5 . O13 . 88.7(2) yes
Cu4 . Cu5 . O2 . 42.11(9) yes
O14 . Cu5 . O2 . 172.36(14) yes
O151 3_555 Cu5 . O2 . 61.05(18) yes
O13 . Cu5 . O2 . 95.95(15) yes
Cu4 . Cu5 . Cu7 . 63.77(2) yes
O14 . Cu5 . Cu7 . 157.00(12) yes
O151 3_555 Cu5 . Cu7 . 84.45(13) yes
O13 . Cu5 . Cu7 . 78.52(11) yes
O2 . Cu5 . Cu7 . 29.48(11) yes
Cu4 . Cu5 . O220 . 41.1(2) yes
O14 . Cu5 . O220 . 89.8(2) yes
O151 3_555 Cu5 . O220 . 88.0(3) yes
O13 . Cu5 . O220 . 176.6(3) yes
O2 . Cu5 . O220 . 83.2(2) yes
Cu7 . Cu5 . O220 . 102.0(3) yes
Cu3 . Cu6 . Cu4 . 74.25(2) yes
Cu3 . Cu6 . O1 . 39.65(6) yes
Cu4 . Cu6 . O1 . 39.57(7) yes
Cu3 . Cu6 . O2 . 92.79(10) yes
Cu4 . Cu6 . O2 . 39.72(9) yes
O1 . Cu6 . O2 . 73.29(12) yes
Cu3 . Cu6 . O3 . 39.52(9) yes
Cu4 . Cu6 . O3 . 91.64(9) yes
O1 . Cu6 . O3 . 72.63(11) yes
O2 . Cu6 . O3 . 84.16(14) yes
Cu3 . Cu6 . C33 . 149.44(11) yes
Cu4 . Cu6 . C33 . 95.12(9) yes
O1 . Cu6 . C33 . 116.75(11) yes
O2 . Cu6 . C33 . 96.77(16) yes
O3 . Cu6 . C33 . 170.47(13) yes
Cu3 . Cu6 . C42 . 95.98(10) yes
Cu4 . Cu6 . C42 . 149.85(11) yes
O1 . Cu6 . C42 . 117.58(11) yes
O2 . Cu6 . C42 . 169.13(13) yes
O3 . Cu6 . C42 . 98.58(16) yes
Cu3 . Cu6 . Cu7 . 70.89(3) yes
Cu4 . Cu6 . Cu7 . 70.01(3) yes
O1 . Cu6 . Cu7 . 80.12(8) yes
O2 . Cu6 . Cu7 . 43.58(10) yes
O3 . Cu6 . Cu7 . 43.96(9) yes
Cu3 . Cu6 . Cu8 . 53.643(19) yes
Cu4 . Cu6 . Cu8 . 119.60(3) yes
O1 . Cu6 . Cu8 . 92.97(7) yes
O2 . Cu6 . Cu8 . 109.38(10) yes
O3 . Cu6 . Cu8 . 28.58(9) yes
Cu3 . Cu6 . O150 . 124.44(19) yes
Cu4 . Cu6 . O150 . 84.83(19) yes
O1 . Cu6 . O150 . 94.9(2) yes
O2 . Cu6 . O150 . 102.8(2) yes
O3 . Cu6 . O150 . 163.6(2) yes
Cu3 . Cu6 . O160 . 83.6(2) yes
Cu4 . Cu6 . O160 . 126.5(2) yes
O1 . Cu6 . O160 . 95.7(2) yes
O2 . Cu6 . O160 . 165.9(3) yes
O3 . Cu6 . O160 . 101.2(3) yes
C33 . Cu6 . C42 . 78.80(17) yes
C33 . Cu6 . Cu7 . 133.11(14) yes
C42 . Cu6 . Cu7 . 134.54(14) yes
C33 . Cu6 . Cu8 . 145.28(9) yes
C42 . Cu6 . Cu8 . 71.27(14) yes
Cu7 . Cu6 . Cu8 . 66.02(2) yes
C33 . Cu6 . O150 . 25.0(2) yes
C42 . Cu6 . O150 . 77.4(2) yes
Cu7 . Cu6 . O150 . 146.2(2) yes
Cu8 . Cu6 . O150 . 147.7(2) yes
C33 . Cu6 . O160 . 80.2(3) yes
C42 . Cu6 . O160 . 23.5(3) yes
Cu7 . Cu6 . O160 . 144.7(2) yes
Cu8 . Cu6 . O160 . 79.3(2) yes
O150 . Cu6 . O160 . 68.8(3) yes
Cu3 . Cu6 . Cu4 . 74.25(2) yes
Cu3 . Cu6 . O1 . 39.65(6) yes
Cu4 . Cu6 . O1 . 39.57(7) yes
Cu3 . Cu6 . O2 . 92.79(10) yes
Cu4 . Cu6 . O2 . 39.72(9) yes
O1 . Cu6 . O2 . 73.29(12) yes
Cu3 . Cu6 . O3 . 39.52(9) yes
Cu4 . Cu6 . O3 . 91.64(9) yes
O1 . Cu6 . O3 . 72.63(11) yes
O2 . Cu6 . O3 . 84.16(14) yes
Cu3 . Cu6 . C33 . 149.44(11) yes
Cu4 . Cu6 . C33 . 95.12(9) yes
O1 . Cu6 . C33 . 116.75(11) yes
O2 . Cu6 . C33 . 96.77(16) yes
O3 . Cu6 . C33 . 170.47(13) yes
Cu3 . Cu6 . C42 . 95.98(10) yes
Cu4 . Cu6 . C42 . 149.85(11) yes
O1 . Cu6 . C42 . 117.58(11) yes
O2 . Cu6 . C42 . 169.13(13) yes
O3 . Cu6 . C42 . 98.58(16) yes
Cu3 . Cu6 . Cu7 . 70.89(3) yes
Cu4 . Cu6 . Cu7 . 70.01(3) yes
O1 . Cu6 . Cu7 . 80.12(8) yes
O2 . Cu6 . Cu7 . 43.58(10) yes
O3 . Cu6 . Cu7 . 43.96(9) yes
Cu3 . Cu6 . Cu8 . 53.643(19) yes
Cu4 . Cu6 . Cu8 . 119.60(3) yes
O1 . Cu6 . Cu8 . 92.97(7) yes
O2 . Cu6 . Cu8 . 109.38(10) yes
O3 . Cu6 . Cu8 . 28.58(9) yes
Cu3 . Cu6 . O150 . 124.44(19) yes
Cu4 . Cu6 . O150 . 84.83(19) yes
O1 . Cu6 . O150 . 94.9(2) yes
O2 . Cu6 . O150 . 102.8(2) yes
O3 . Cu6 . O150 . 163.6(2) yes
Cu3 . Cu6 . O161 . 79.4(2) yes
Cu4 . Cu6 . O161 . 143.3(2) yes
O1 . Cu6 . O161 . 105.4(2) yes
O2 . Cu6 . O161 . 167.6(2) yes
O3 . Cu6 . O161 . 83.7(2) yes
C33 . Cu6 . C42 . 78.80(17) yes
C33 . Cu6 . Cu7 . 133.11(14) yes
C42 . Cu6 . Cu7 . 134.54(14) yes
C33 . Cu6 . Cu8 . 145.28(9) yes
C42 . Cu6 . Cu8 . 71.27(14) yes
Cu7 . Cu6 . Cu8 . 66.02(2) yes
C33 . Cu6 . O150 . 25.0(2) yes
C42 . Cu6 . O150 . 77.4(2) yes
Cu7 . Cu6 . O150 . 146.2(2) yes
Cu8 . Cu6 . O150 . 147.7(2) yes
C33 . Cu6 . O161 . 94.8(2) yes
C42 . Cu6 . O161 . 16.9(2) yes
Cu7 . Cu6 . O161 . 124.1(2) yes
Cu8 . Cu6 . O161 . 58.2(2) yes
O150 . Cu6 . O161 . 89.5(3) yes
Cu3 . Cu6 . Cu4 . 74.25(2) yes
Cu3 . Cu6 . O151 3_555 146.9(2) yes
Cu4 . Cu6 . O151 3_555 79.29(19) yes
Cu3 . Cu6 . O1 . 39.65(6) yes
Cu4 . Cu6 . O1 . 39.57(7) yes
O151 3_555 Cu6 . O1 . 107.9(2) yes
Cu3 . Cu6 . O2 . 92.79(10) yes
Cu4 . Cu6 . O2 . 39.72(9) yes
O151 3_555 Cu6 . O2 . 78.8(2) yes
O1 . Cu6 . O2 . 73.29(12) yes
Cu3 . Cu6 . O3 . 39.52(9) yes
Cu4 . Cu6 . O3 . 91.64(9) yes
O151 3_555 Cu6 . O3 . 161.8(3) yes
O1 . Cu6 . O3 . 72.63(11) yes
O2 . Cu6 . O3 . 84.16(14) yes
Cu3 . Cu6 . C33 . 149.44(11) yes
Cu4 . Cu6 . C33 . 95.12(9) yes
O151 3_555 Cu6 . C33 . 18.3(2) yes
O1 . Cu6 . C33 . 116.75(11) yes
O2 . Cu6 . C33 . 96.77(16) yes
Cu3 . Cu6 . C42 . 95.98(10) yes
Cu4 . Cu6 . C42 . 149.85(11) yes
O151 3_555 Cu6 . C42 . 97.1(2) yes
O1 . Cu6 . C42 . 117.58(11) yes
O2 . Cu6 . C42 . 169.13(13) yes
Cu3 . Cu6 . Cu7 . 70.89(3) yes
Cu4 . Cu6 . Cu7 . 70.01(3) yes
O151 3_555 Cu6 . Cu7 . 117.9(2) yes
O1 . Cu6 . Cu7 . 80.12(8) yes
O2 . Cu6 . Cu7 . 43.58(10) yes
Cu3 . Cu6 . Cu8 . 53.643(19) yes
Cu4 . Cu6 . Cu8 . 119.60(3) yes
O151 3_555 Cu6 . Cu8 . 159.1(2) yes
O1 . Cu6 . Cu8 . 92.97(7) yes
O2 . Cu6 . Cu8 . 109.38(10) yes
Cu3 . Cu6 . O160 . 83.6(2) yes
Cu4 . Cu6 . O160 . 126.5(2) yes
O151 3_555 Cu6 . O160 . 96.9(3) yes
O1 . Cu6 . O160 . 95.7(2) yes
O2 . Cu6 . O160 . 165.9(3) yes
O3 . Cu6 . C33 . 170.47(13) yes
O3 . Cu6 . C42 . 98.58(16) yes
C33 . Cu6 . C42 . 78.80(17) yes
O3 . Cu6 . Cu7 . 43.96(9) yes
C33 . Cu6 . Cu7 . 133.11(14) yes
C42 . Cu6 . Cu7 . 134.54(14) yes
O3 . Cu6 . Cu8 . 28.58(9) yes
C33 . Cu6 . Cu8 . 145.28(9) yes
C42 . Cu6 . Cu8 . 71.27(14) yes
Cu7 . Cu6 . Cu8 . 66.02(2) yes
O3 . Cu6 . O160 . 101.2(3) yes
C33 . Cu6 . O160 . 80.2(3) yes
C42 . Cu6 . O160 . 23.5(3) yes
Cu7 . Cu6 . O160 . 144.7(2) yes
Cu8 . Cu6 . O160 . 79.3(2) yes
Cu3 . Cu6 . Cu4 . 74.25(2) yes
Cu3 . Cu6 . O151 3_555 146.9(2) yes
Cu4 . Cu6 . O151 3_555 79.29(19) yes
Cu3 . Cu6 . O1 . 39.65(6) yes
Cu4 . Cu6 . O1 . 39.57(7) yes
O151 3_555 Cu6 . O1 . 107.9(2) yes
Cu3 . Cu6 . O2 . 92.79(10) yes
Cu4 . Cu6 . O2 . 39.72(9) yes
O151 3_555 Cu6 . O2 . 78.8(2) yes
O1 . Cu6 . O2 . 73.29(12) yes
Cu3 . Cu6 . O3 . 39.52(9) yes
Cu4 . Cu6 . O3 . 91.64(9) yes
O151 3_555 Cu6 . O3 . 161.8(3) yes
O1 . Cu6 . O3 . 72.63(11) yes
O2 . Cu6 . O3 . 84.16(14) yes
Cu3 . Cu6 . C33 . 149.44(11) yes
Cu4 . Cu6 . C33 . 95.12(9) yes
O151 3_555 Cu6 . C33 . 18.3(2) yes
O1 . Cu6 . C33 . 116.75(11) yes
O2 . Cu6 . C33 . 96.77(16) yes
Cu3 . Cu6 . C42 . 95.98(10) yes
Cu4 . Cu6 . C42 . 149.85(11) yes
O151 3_555 Cu6 . C42 . 97.1(2) yes
O1 . Cu6 . C42 . 117.58(11) yes
O2 . Cu6 . C42 . 169.13(13) yes
Cu3 . Cu6 . Cu7 . 70.89(3) yes
Cu4 . Cu6 . Cu7 . 70.01(3) yes
O151 3_555 Cu6 . Cu7 . 117.9(2) yes
O1 . Cu6 . Cu7 . 80.12(8) yes
O2 . Cu6 . Cu7 . 43.58(10) yes
Cu3 . Cu6 . Cu8 . 53.643(19) yes
Cu4 . Cu6 . Cu8 . 119.60(3) yes
O151 3_555 Cu6 . Cu8 . 159.1(2) yes
O1 . Cu6 . Cu8 . 92.97(7) yes
O2 . Cu6 . Cu8 . 109.38(10) yes
Cu3 . Cu6 . O161 . 79.4(2) yes
Cu4 . Cu6 . O161 . 143.3(2) yes
O151 3_555 Cu6 . O161 . 112.9(3) yes
O1 . Cu6 . O161 . 105.4(2) yes
O2 . Cu6 . O161 . 167.6(2) yes
O3 . Cu6 . C33 . 170.47(13) yes
O3 . Cu6 . C42 . 98.58(16) yes
C33 . Cu6 . C42 . 78.80(17) yes
O3 . Cu6 . Cu7 . 43.96(9) yes
C33 . Cu6 . Cu7 . 133.11(14) yes
C42 . Cu6 . Cu7 . 134.54(14) yes
O3 . Cu6 . Cu8 . 28.58(9) yes
C33 . Cu6 . Cu8 . 145.28(9) yes
C42 . Cu6 . Cu8 . 71.27(14) yes
Cu7 . Cu6 . Cu8 . 66.02(2) yes
O3 . Cu6 . O161 . 83.7(2) yes
C33 . Cu6 . O161 . 94.8(2) yes
C42 . Cu6 . O161 . 16.9(2) yes
Cu7 . Cu6 . O161 . 124.1(2) yes
Cu8 . Cu6 . O161 . 58.2(2) yes
Cu4 . Cu7 . Cu5 . 51.792(19) yes
Cu4 . Cu7 . O5 . 125.49(11) yes
Cu5 . Cu7 . O5 . 79.88(10) yes
Cu4 . Cu7 . Cu3 . 65.94(2) yes
Cu5 . Cu7 . Cu3 . 112.39(3) yes
O5 . Cu7 . Cu3 . 126.37(11) yes
Cu4 . Cu7 . O18 . 93.05(16) yes
Cu5 . Cu7 . O18 . 63.49(15) yes
O5 . Cu7 . O18 . 84.69(15) yes
Cu3 . Cu7 . O18 . 148.51(12) yes
Cu4 . Cu7 . Cu2 . 76.53(3) yes
Cu5 . Cu7 . Cu2 . 109.84(3) yes
O5 . Cu7 . Cu2 . 152.95(11) yes
Cu3 . Cu7 . Cu2 . 74.50(3) yes
O18 . Cu7 . Cu2 . 78.00(11) yes
Cu4 . Cu7 . O12 . 151.04(12) yes
Cu5 . Cu7 . O12 . 151.37(15) yes
O5 . Cu7 . O12 . 83.37(16) yes
Cu3 . Cu7 . O12 . 96.24(15) yes
O18 . Cu7 . O12 . 92.1(2) yes
Cu4 . Cu7 . Cu6 . 58.41(3) yes
Cu5 . Cu7 . Cu6 . 68.22(3) yes
O5 . Cu7 . Cu6 . 83.32(11) yes
Cu3 . Cu7 . Cu6 . 57.96(2) yes
O18 . Cu7 . Cu6 . 131.55(15) yes
Cu4 . Cu7 . O3 . 82.50(9) yes
Cu5 . Cu7 . O3 . 111.64(9) yes
O5 . Cu7 . O3 . 95.92(13) yes
Cu3 . Cu7 . O3 . 30.46(9) yes
O18 . Cu7 . O3 . 174.95(18) yes
Cu4 . Cu7 . O2 . 31.47(10) yes
Cu5 . Cu7 . O2 . 29.86(10) yes
O5 . Cu7 . O2 . 94.02(14) yes
Cu3 . Cu7 . O2 . 82.82(10) yes
O18 . Cu7 . O2 . 90.75(19) yes
Cu2 . Cu7 . O12 . 76.71(11) yes
Cu2 . Cu7 . Cu6 . 123.68(3) yes
O12 . Cu7 . Cu6 . 132.53(14) yes
Cu2 . Cu7 . O3 . 103.15(9) yes
O12 . Cu7 . O3 . 92.99(17) yes
Cu6 . Cu7 . O3 . 43.76(9) yes
Cu2 . Cu7 . O2 . 106.72(10) yes
O12 . Cu7 . O2 . 175.97(16) yes
Cu6 . Cu7 . O2 . 43.84(11) yes
O3 . Cu7 . O2 . 84.21(14) yes
Cu6 . Cu8 . Cu3 . 56.397(19) yes
Cu6 . Cu8 . O10 . 150.79(11) yes
Cu3 . Cu8 . O10 . 130.55(10) yes
Cu6 . Cu8 . O3 . 28.11(9) yes
Cu3 . Cu8 . O3 . 41.96(9) yes
O10 . Cu8 . O3 . 172.10(14) yes
Cu6 . Cu8 . O19 . 95.61(10) yes
Cu3 . Cu8 . O19 . 40.13(10) yes
O10 . Cu8 . O19 . 92.44(13) yes
O3 . Cu8 . O19 . 80.82(13) yes
Cu6 . Cu8 . O4 . 83.60(13) yes
Cu3 . Cu8 . O4 . 137.39(13) yes
O10 . Cu8 . O4 . 91.34(15) yes
O3 . Cu8 . O4 . 95.77(15) yes
O19 . Cu8 . O4 . 173.50(18) yes
Cu6 . Cu8 . H41 . 105.0 no
Cu3 . Cu8 . H41 . 149.1 no
O10 . Cu8 . H41 . 78.4 no
O3 . Cu8 . H41 . 109.4 no
O19 . Cu8 . H41 . 152.5 no
O4 . Cu8 . H41 . 24.5 no
C38 . C390 . H3901 . 109.4 no
C38 . C390 . H3903 . 108.7 no
H3901 . C390 . H3903 . 110.0 no
C38 . C390 . H3902 . 110.7 no
H3901 . C390 . H3902 . 109.2 no
H3903 . C390 . H3902 . 108.8 no
C38 . C391 . H3911 . 109.5 no
C38 . C391 . H3912 . 108.7 no
H3911 . C391 . H3912 . 108.7 no
C38 . C391 . H3913 . 108.9 no
H3911 . C391 . H3913 . 110.4 no
H3912 . C391 . H3913 . 110.5 no
C38 . C400 . H4002 . 110.3 no
C38 . C400 . H4003 . 109.5 no
H4002 . C400 . H4003 . 109.2 no
C38 . C400 . H4001 . 107.2 no
H4002 . C400 . H4001 . 110.6 no
H4003 . C400 . H4001 . 110.1 no
C38 . C401 . H4013 . 111.0 no
C38 . C401 . H4012 . 108.2 no
H4013 . C401 . H4012 . 110.2 no
C38 . C401 . H4011 . 108.5 no
H4013 . C401 . H4011 . 109.6 no
H4012 . C401 . H4011 . 109.3 no
C38 . C410 . H4101 . 108.7 no
C38 . C410 . H4103 . 109.0 no
H4101 . C410 . H4103 . 109.8 no
C38 . C410 . H4102 . 109.6 no
H4101 . C410 . H4102 . 110.0 no
H4103 . C410 . H4102 . 109.7 no
C38 . C411 . H4111 . 108.6 no
C38 . C411 . H4112 . 110.8 no
H4111 . C411 . H4112 . 109.3 no
C38 . C411 . H4113 . 108.3 no
H4111 . C411 . H4113 . 109.9 no
H4112 . C411 . H4113 . 109.9 no
C21 . C230 . H2302 . 109.2 no
C21 . C230 . H2301 . 107.1 no
H2302 . C230 . H2301 . 110.0 no
C21 . C230 . H2303 . 109.1 no
H2302 . C230 . H2303 . 110.8 no
H2301 . C230 . H2303 . 110.5 no
C21 . C231 . H2311 . 109.8 no
C21 . C231 . H2312 . 110.2 no
H2311 . C231 . H2312 . 109.8 no
C21 . C231 . H2313 . 108.2 no
H2311 . C231 . H2313 . 109.8 no
H2312 . C231 . H2313 . 109.0 no
C21 . C240 . H2403 . 109.5 no
C21 . C240 . H2401 . 107.7 no
H2403 . C240 . H2401 . 110.2 no
C21 . C240 . H2402 . 107.6 no
H2403 . C240 . H2402 . 111.0 no
H2401 . C240 . H2402 . 110.7 no
C21 . C241 . H2411 . 107.9 no
C21 . C241 . H2412 . 107.5 no
H2411 . C241 . H2412 . 112.1 no
C21 . C241 . H2413 . 105.5 no
H2411 . C241 . H2413 . 112.0 no
H2412 . C241 . H2413 . 111.4 no
C21 . C220 . H2202 . 109.8 no
C21 . C220 . H2201 . 108.2 no
H2202 . C220 . H2201 . 110.1 no
C21 . C220 . H2203 . 109.7 no
H2202 . C220 . H2203 . 109.7 no
H2201 . C220 . H2203 . 109.4 no
C21 . C221 . H2211 . 109.8 no
C21 . C221 . H2212 . 108.9 no
H2211 . C221 . H2212 . 110.2 no
C21 . C221 . H2213 . 107.8 no
H2211 . C221 . H2213 . 110.0 no
H2212 . C221 . H2213 . 110.1 no
C16 . C180 . H1801 . 109.4 no
C16 . C180 . H1802 . 109.0 no
H1801 . C180 . H1802 . 109.5 no
C16 . C180 . H1803 . 110.0 no
H1801 . C180 . H1803 . 109.5 no
H1802 . C180 . H1803 . 109.5 no
C16 . C181 . H1811 . 107.6 no
C16 . C181 . H1813 . 107.7 no
H1811 . C181 . H1813 . 110.6 no
C16 . C181 . H1812 . 109.3 no
H1811 . C181 . H1812 . 109.4 no
H1813 . C181 . H1812 . 112.2 no
C16 . C170 . H1702 . 111.1 no
C16 . C170 . H1703 . 102.2 no
H1702 . C170 . H1703 . 109.5 no
C16 . C170 . H1701 . 115.0 no
H1702 . C170 . H1701 . 109.1 no
H1703 . C170 . H1701 . 109.6 no
C16 . C171 . H1711 . 108.6 no
C16 . C171 . H1712 . 108.6 no
H1711 . C171 . H1712 . 109.3 no
C16 . C171 . H1713 . 110.7 no
H1711 . C171 . H1713 . 109.3 no
H1712 . C171 . H1713 . 110.4 no
C16 . C190 . H1902 . 109.2 no
C16 . C190 . H1901 . 109.4 no
H1902 . C190 . H1901 . 109.8 no
C16 . C190 . H1903 . 108.2 no
H1902 . C190 . H1903 . 110.5 no
H1901 . C190 . H1903 . 109.7 no
C16 . C191 . H1912 . 104.4 no
C16 . C191 . H1911 . 110.2 no
H1912 . C191 . H1911 . 114.1 no
C16 . C191 . H1913 . 97.1 no
H1912 . C191 . H1913 . 114.6 no
H1911 . C191 . H1913 . 114.5 no
H361 3_555 C36 . H363 3_555 81.6 no
H361 3_555 C36 . H362 3_555 127.5 no
H363 3_555 C36 . H362 3_555 96.3 no
H361 3_555 C36 . C34 . 105.3 no
H363 3_555 C36 . C34 . 92.1 no
H362 3_555 C36 . C34 . 127.2 no
H361 3_555 C36 . H361 . 23.9 no
H363 3_555 C36 . H361 . 104.7 no
H362 3_555 C36 . H361 . 117.5 no
C34 . C36 . H361 . 110.3 no
H361 3_555 C36 . H362 . 90.7 no
H363 3_555 C36 . H362 . 20.3 no
H362 3_555 C36 . H362 . 76.4 no
C34 . C36 . H362 . 107.2 no
H361 . C36 . H362 . 110.4 no
H361 3_555 C36 . H363 . 130.8 no
H363 3_555 C36 . H363 . 129.1 no
H362 3_555 C36 . H363 . 34.0 no
C34 . C36 . H363 . 109.8 no
H361 . C36 . H363 . 109.2 no
H362 . C36 . H363 . 109.9 no
C43 3_555 C45 . H454 3_555 108.9 no
C43 3_555 C45 . H456 3_555 109.8 no
H454 3_555 C45 . H456 3_555 109.5 no
C43 3_555 C45 . H4531 3_555 109.9 no
H454 3_555 C45 . H4531 3_555 109.3 no
H456 3_555 C45 . H4531 3_555 109.4 no
C43 3_555 C45 . C43 . 33.7(8) yes
H454 3_555 C45 . C43 . 75.2 no
H456 3_555 C45 . C43 . 123.4 no
H4531 3_555 C45 . C43 . 122.3 no
C43 3_555 C45 . H4531 . 122.3 no
H454 3_555 C45 . H4531 . 70.4 no
H456 3_555 C45 . H4531 . 125.1 no
H4531 3_555 C45 . H4531 . 38.9 no
C43 . C45 . H4531 . 109.9 no
C43 3_555 C45 . H456 . 123.4 no
H454 3_555 C45 . H456 . 66.6 no
H456 3_555 C45 . H456 . 42.9 no
H4531 3_555 C45 . H456 . 125.1 no
C43 . C45 . H456 . 109.8 no
C43 3_555 C45 . H454 . 75.2 no
H454 3_555 C45 . H454 . 175.4 no
H456 3_555 C45 . H454 . 66.6 no
H4531 3_555 C45 . H454 . 70.4 no
C43 . C45 . H454 . 108.9 no
H4531 . C45 . H456 . 109.4 no
H4531 . C45 . H454 . 109.3 no
H456 . C45 . H454 . 109.5 no
H466 3_555 C46 . H463 3_555 110.0 no
H466 3_555 C46 . H4641 3_555 111.1 no
H463 3_555 C46 . H4641 3_555 107.1 no
H466 3_555 C46 . C43 3_555 108.7 no
H463 3_555 C46 . C43 3_555 109.3 no
H4641 3_555 C46 . C43 3_555 110.7 no
H466 3_555 C46 . C43 . 127.8 no
H463 3_555 C46 . C43 . 74.8 no
H4641 3_555 C46 . C43 . 116.9 no
C43 3_555 C46 . C43 . 35.0(9) yes
H466 3_555 C46 . H4641 . 121.3 no
H463 3_555 C46 . H4641 . 88.1 no
H4641 3_555 C46 . H4641 . 19.1 no
C43 3_555 C46 . H4641 . 116.9 no
C43 . C46 . H4641 . 110.7 no
H466 3_555 C46 . H466 . 58.0 no
H463 3_555 C46 . H466 . 52.1 no
H4641 3_555 C46 . H466 . 121.3 no
C43 3_555 C46 . H466 . 127.8 no
C43 . C46 . H466 . 108.7 no
H466 3_555 C46 . H463 . 52.1 no
H463 3_555 C46 . H463 . 160.7 no
H4641 3_555 C46 . H463 . 88.1 no
C43 3_555 C46 . H463 . 74.8 no
C43 . C46 . H463 . 109.3 no
H4641 . C46 . H466 . 111.1 no
H4641 . C46 . H463 . 107.1 no
H466 . C46 . H463 . 110.0 no
C42 . C43 . C45 . 107.2(7) yes
C42 . C43 . C46 . 108.0(8) yes
C45 . C43 . C46 . 120.4(9) yes
C42 . C43 . C43 3_555 74.0(4) yes
C45 . C43 . C43 3_555 73.2(4) yes
C46 . C43 . C43 3_555 72.5(4) yes
C42 . C43 . C44 . 119.1(8) yes
C45 . C43 . C44 . 103.3(9) yes
C46 . C43 . C44 . 99.4(8) yes
C43 3_555 C43 . C44 . 166.6(6) yes
C69 3_555 C35 . H693 3_555 45.3 no
C69 3_555 C35 . C34 . 48.4(8) yes
H693 3_555 C35 . C34 . 84.2 no
C69 3_555 C35 . H351 . 83.4 no
H693 3_555 C35 . H351 . 96.3 no
C34 . C35 . H351 . 107.7 no
C69 3_555 C35 . H352 . 158.1 no
H693 3_555 C35 . H352 . 142.5 no
C34 . C35 . H352 . 110.1 no
H351 . C35 . H352 . 110.8 no
C69 3_555 C35 . H353 . 76.9 no
H693 3_555 C35 . H353 . 31.8 no
C34 . C35 . H353 . 108.4 no
H351 . C35 . H353 . 107.2 no
H352 . C35 . H353 . 112.5 no
H692 3_555 C69 . C35 3_555 155.6 no
H692 3_555 C69 . C69 3_555 43.4 no
C35 3_555 C69 . C69 3_555 144.6(8) yes
H692 3_555 C69 . C34 . 92.0 no
C35 3_555 C69 . C34 . 84.5(9) yes
C69 3_555 C69 . C34 . 60.8(8) yes
H692 3_555 C69 . H691 . 104.0 no
C35 3_555 C69 . H691 . 99.7 no
C69 3_555 C69 . H691 . 87.9 no
C34 . C69 . H691 . 112.1 no
H692 3_555 C69 . H692 . 21.9 no
C35 3_555 C69 . H692 . 139.5 no
C69 3_555 C69 . H692 . 65.3 no
C34 . C69 . H692 . 108.0 no
H691 . C69 . H692 . 109.8 no
H692 3_555 C69 . H693 . 126.7 no
C35 3_555 C69 . H693 . 34.9 no
C69 3_555 C69 . H693 . 160.0 no
C34 . C69 . H693 . 108.3 no
H691 . C69 . H693 . 112.1 no
H692 . C69 . H693 . 106.2 no
C43 . C44 . H443 . 109.9 no
C43 . C44 . H442 . 107.8 no
H443 . C44 . H442 . 110.6 no
C43 . C44 . H441 . 106.9 no
H443 . C44 . H441 . 111.4 no
H442 . C44 . H441 . 110.1 no
C33 . C34 . C36 . 110.5(6) yes
C33 . C34 . C36 3_555 110.5(6) yes
C36 . C34 . C36 3_555 15.5(12) yes
C33 . C34 . C69 3_555 115.6(8) yes
C36 . C34 . C69 3_555 128.1(9) yes
C36 3_555 C34 . C69 3_555 119.1(9) yes
C33 . C34 . C69 . 115.6(8) yes
C36 . C34 . C69 . 119.1(9) yes
C36 3_555 C34 . C69 . 128.1(9) yes
C69 3_555 C34 . C69 . 58.3(17) yes
C33 . C34 . C35 3_555 101.6(5) yes
C36 . C34 . C35 3_555 87.1(8) yes
C36 3_555 C34 . C35 3_555 102.1(8) yes
C69 3_555 C34 . C35 3_555 105.1(11) yes
C69 . C34 . C35 3_555 47.1(8) yes
C33 . C34 . C35 . 101.6(5) yes
C36 . C34 . C35 . 102.1(8) yes
C36 3_555 C34 . C35 . 87.1(8) yes
C69 3_555 C34 . C35 . 47.1(8) yes
C69 . C34 . C35 . 105.1(11) yes
C35 3_555 C34 . C35 . 150.1(11) yes
H7003 3_555 C700 . H7005 3_555 109.3 no
H7003 3_555 C700 . C710 . 111.3 no
H7005 3_555 C700 . C710 . 111.3 no
H7003 3_555 C700 . H7001 . 109.5 no
H7005 3_555 C700 . H7001 . 109.5 no
C710 . C700 . H7001 . 105.9 no
H7003 3_555 C700 . H7003 . 109.3 no
C710 . C700 . H7003 . 111.3 no
H7001 . C700 . H7003 . 109.5 no
H7005 3_555 C700 . H7005 . 109.3 no
C710 . C700 . H7005 . 111.3 no
H7001 . C700 . H7005 . 109.5 no
H7003 . C700 . H7005 . 109.3 no
H7012 3_555 C701 . H7014 3_555 109.1 no
H7012 3_555 C701 . C711 . 113.9 no
H7014 3_555 C701 . C711 . 113.9 no
H7012 3_555 C701 . H7015 . 110.4 no
H7014 3_555 C701 . H7015 . 110.4 no
C711 . C701 . H7015 . 98.9 no
H7012 3_555 C701 . H7012 . 109.1 no
C711 . C701 . H7012 . 113.9 no
H7015 . C701 . H7012 . 110.4 no
H7014 3_555 C701 . H7014 . 109.1 no
C711 . C701 . H7014 . 113.9 no
H7015 . C701 . H7014 . 110.4 no
H7012 . C701 . H7014 . 109.1 no
C700 . C710 . H7104 3_555 109.8 no
C700 . C710 . H7103 3_555 109.8 no
H7104 3_555 C710 . H7103 3_555 109.6 no
C700 . C710 . C720 . 111.15(7) yes
H7104 3_555 C710 . C720 . 108.3 no
H7103 3_555 C710 . C720 . 108.3 no
C700 . C710 . H7104 . 109.8 no
H7104 3_555 C710 . H7104 . 109.6 no
C720 . C710 . H7104 . 108.3 no
C700 . C710 . H7103 . 109.8 no
H7103 3_555 C710 . H7103 . 109.6 no
C720 . C710 . H7103 . 108.3 no
H7104 . C710 . H7103 . 109.6 no
C701 . C711 . H7114 3_555 113.2 no
C701 . C711 . H7113 3_555 113.2 no
H7114 3_555 C711 . H7113 3_555 110.0 no
C701 . C711 . C721 . 111.14(7) yes
H7114 3_555 C711 . C721 . 104.2 no
H7113 3_555 C711 . C721 . 104.2 no
C701 . C711 . H7113 . 113.2 no
H7113 3_555 C711 . H7113 . 110.0 no
C721 . C711 . H7113 . 104.2 no
C701 . C711 . H7114 . 113.2 no
H7114 3_555 C711 . H7114 . 110.0 no
C721 . C711 . H7114 . 104.2 no
H7113 . C711 . H7114 . 110.0 no
H7203 3_555 C720 . H7204 3_555 112.0 no
H7203 3_555 C720 . C710 . 115.0 no
H7204 3_555 C720 . C710 . 115.0 no
H7203 3_555 C720 . C730 . 109.1 no
H7204 3_555 C720 . C730 . 109.1 no
C710 . C720 . C730 . 95.10(7) yes
H7203 3_555 C720 . H7203 . 112.0 no
C710 . C720 . H7203 . 115.0 no
C730 . C720 . H7203 . 109.1 no
H7204 3_555 C720 . H7204 . 112.0 no
C710 . C720 . H7204 . 115.0 no
C730 . C720 . H7204 . 109.1 no
H7203 . C720 . H7204 . 112.0 no
H7214 3_555 C721 . H7212 3_555 111.0 no
H7214 3_555 C721 . C711 . 111.5 no
H7212 3_555 C721 . C711 . 111.5 no
H7214 3_555 C721 . C731 . 113.4 no
H7212 3_555 C721 . C731 . 113.4 no
C711 . C721 . C731 . 95.12(7) yes
H7214 3_555 C721 . H7214 . 111.0 no
C711 . C721 . H7214 . 111.5 no
C731 . C721 . H7214 . 113.4 no
H7212 3_555 C721 . H7212 . 111.0 no
C711 . C721 . H7212 . 111.5 no
C731 . C721 . H7212 . 113.4 no
H7214 . C721 . H7212 . 111.0 no
H7304 3_555 C730 . H7303 3_555 109.9 no
H7304 3_555 C730 . C720 . 101.4 no
H7303 3_555 C730 . C720 . 101.4 no
H7304 3_555 C730 . C740 . 115.6 no
H7303 3_555 C730 . C740 . 115.6 no
C720 . C730 . C740 . 111.15(7) yes
H7304 3_555 C730 . H7304 . 109.9 no
C720 . C730 . H7304 . 101.4 no
C740 . C730 . H7304 . 115.6 no
H7303 3_555 C730 . H7303 . 109.9 no
C720 . C730 . H7303 . 101.4 no
C740 . C730 . H7303 . 115.6 no
H7304 . C730 . H7303 . 109.9 no
C721 . C731 . H7312 3_555 106.0 no
C721 . C731 . H7314 3_555 106.0 no
H7312 3_555 C731 . H7314 3_555 110.9 no
C721 . C731 . C741 . 111.14(7) yes
H7312 3_555 C731 . C741 . 111.3 no
H7314 3_555 C731 . C741 . 111.3 no
C721 . C731 . H7312 . 106.0 no
H7312 3_555 C731 . H7312 . 110.9 no
C741 . C731 . H7312 . 111.3 no
C721 . C731 . H7314 . 106.0 no
H7314 3_555 C731 . H7314 . 110.9 no
C741 . C731 . H7314 . 111.3 no
H7312 . C731 . H7314 . 110.9 no
C730 . C740 . H7404 3_555 116.1 no
C730 . C740 . H7405 3_555 116.1 no
H7404 3_555 C740 . H7405 3_555 110.0 no
C730 . C740 . H7401 . 92.2 no
H7404 3_555 C740 . H7401 . 110.6 no
H7405 3_555 C740 . H7401 . 110.6 no
C730 . C740 . H7404 . 116.1 no
H7404 3_555 C740 . H7404 . 110.0 no
H7401 . C740 . H7404 . 110.6 no
C730 . C740 . H7405 . 116.1 no
H7405 3_555 C740 . H7405 . 110.0 no
H7401 . C740 . H7405 . 110.6 no
H7404 . C740 . H7405 . 110.0 no
C731 . C741 . H7414 3_555 113.2 no
C731 . C741 . H7415 3_555 113.2 no
H7414 3_555 C741 . H7415 3_555 109.9 no
C731 . C741 . H7413 . 100.1 no
H7414 3_555 C741 . H7413 . 110.0 no
H7415 3_555 C741 . H7413 . 110.0 no
C731 . C741 . H7414 . 113.2 no
H7414 3_555 C741 . H7414 . 109.9 no
H7413 . C741 . H7414 . 110.0 no
C731 . C741 . H7415 . 113.2 no
H7415 3_555 C741 . H7415 . 109.9 no
H7413 . C741 . H7415 . 110.0 no
H7414 . C741 . H7415 . 109.9 no
C33 . O150 . Cu6 . 120.0(5) yes
O151 3_555 O151 . Cu6 3_555 112.3(2) yes
O151 3_555 O151 . C33 . 45.1(5) yes
Cu6 3_555 O151 . C33 . 126.0(6) yes
O151 3_555 O151 . Cu5 3_555 107.68(16) yes
Cu6 3_555 O151 . Cu5 3_555 88.7(3) yes
C33 . O151 . Cu5 3_555 140.0(6) yes
C42 . O160 . Cu6 . 126.8(5) yes
O161 3_555 O161 . Cu6 . 109.3(2) yes
O161 3_555 O161 . C42 . 34.3(6) yes
Cu6 . O161 . C42 . 127.6(7) yes
H4531 3_555 H4531 . C45 . 70.5 no
H456 3_555 H456 . C45 . 68.5 no
C46 . H4641 . H4641 3_555 80.5 no
C35 . H353 . H693 3_555 53.6 no
H692 3_555 H692 . C69 . 114.7 no
H692 3_555 H692 . C69 3_555 43.4 no
C69 . H692 . C69 3_555 71.2 no
C69 . H693 . H353 3_555 164.0 no
C69 . H693 . C35 3_555 99.7 no
H353 3_555 H693 . C35 3_555 94.6 no
C36 3_555 H361 . C36 . 22.8 no
C36 3_555 H361 . H361 3_555 66.6 no
C36 . H361 . H361 3_555 89.4 no
H363 3_555 H362 . C36 . 122.9 no
H363 3_555 H362 . C36 3_555 101.0 no
C36 . H362 . C36 3_555 22.3 no
H362 3_555 H363 . C36 . 45.0 no
H362 3_555 H363 . C36 3_555 36.8 no
C36 . H363 . C36 3_555 8.7 no
O4 . H41 . Cu8 3_555 54.8 no
O4 . H41 . Cu8 . 54.8 no
Cu8 3_555 H41 . Cu8 . 93.6 no
C53 . O220 . Cu4 . 125.4(5) yes
C53 . O220 . Cu5 . 126.36(9) yes
Cu4 . O220 . Cu5 . 98.4(3) yes
C53 . O221 . Cu4 . 126.8(4) yes
C53 . O221 . Cu5 . 126.39(9) yes
Cu4 . O221 . Cu5 . 98.2(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C10 . C11 . 1.534(7) yes
C10 . O6 . 1.253(7) yes
C10 . O7 . 1.261(6) yes
C10 . Cu1 . 2.856(6) yes
C11 . C12 . 1.534(8) yes
C11 . C13 . 1.488(9) yes
C11 . C14 . 1.527(7) yes
C12 . H123 . 0.964 no
C12 . H121 . 0.968 no
C12 . H122 . 0.960 no
C13 . H131 . 0.971 no
C13 . H132 . 0.972 no
C13 . H133 . 0.967 no
C14 . H141 . 0.968 no
C14 . H143 . 0.962 no
C14 . H142 . 0.969 no
C15 . C16 . 1.534(3) yes
C15 . O8 . 1.229(6) yes
C15 . O9 . 1.287(6) yes
C15 . Cu1 . 2.832(4) yes
C16 . C180 . 1.534(5) yes
C16 . C170 . 1.530(5) yes
C16 . C191 . 1.527(5) yes
C16 . C181 . 1.518(5) yes
C16 . C171 . 1.539(4) yes
C16 . C190 . 1.525(4) yes
C20 . C21 . 1.535(3) yes
C20 . O11 . 1.227(6) yes
C20 . O12 . 1.269(6) yes
C20 . Cu2 . 2.769(4) yes
C21 . C230 . 1.525(5) yes
C21 . C240 . 1.513(5) yes
C21 . C221 . 1.535(5) yes
C21 . C231 . 1.527(5) yes
C21 . C241 . 1.518(5) yes
C21 . C220 . 1.515(5) yes
C25 . O10 3_555 1.254(4) yes
C25 . C26 . 1.535(8) yes
C25 . O10 . 1.254(4) yes
C26 . C27 3_555 1.523(6) yes
C26 . C27 . 1.523(6) yes
C26 . C28 . 1.529(10) yes
C27 . H273 . 0.958 no
C27 . H272 . 0.961 no
C27 . H271 . 0.962 no
C28 . H284 3_555 0.971 no
C28 . H285 3_555 0.971 no
C28 . H283 . 0.966 no
C28 . H284 . 0.971 no
C28 . H285 . 0.971 no
C29 . O14 3_555 1.253(4) yes
C29 . C30 . 1.542(8) yes
C29 . O14 . 1.253(4) yes
C30 . C31 3_555 1.526(7) yes
C30 . C31 . 1.526(7) yes
C30 . C32 . 1.535(11) yes
C31 . H313 . 0.956 no
C31 . H312 . 0.955 no
C31 . H311 . 0.964 no
C32 . H324 3_555 0.966 no
C32 . H325 3_555 0.966 no
C32 . H323 . 0.958 no
C32 . H324 . 0.966 no
C32 . H325 . 0.966 no
C33 . O150 3_555 1.395(7) yes
C33 . Cu6 3_555 2.858(6) yes
C33 . Cu6 . 2.858(6) yes
C33 . C34 . 1.504(9) yes
C33 . O150 . 1.395(7) yes
C33 . O151 3_555 1.106(8) yes
C33 . Cu6 3_555 2.858(6) yes
C33 . Cu6 . 2.858(6) yes
C33 . C34 . 1.504(9) yes
C33 . O151 . 1.106(8) yes
C37 . C38 . 1.525(3) yes
C37 . O17 . 1.252(5) yes
C37 . O18 . 1.245(6) yes
C37 . Cu2 . 2.807(4) yes
C38 . C391 . 1.537(5) yes
C38 . C401 . 1.534(5) yes
C38 . C410 . 1.536(5) yes
C38 . C390 . 1.541(5) yes
C38 . C400 . 1.530(5) yes
C38 . C411 . 1.536(5) yes
C42 . C43 3_555 1.552(11) yes
C42 . O160 3_555 1.434(8) yes
C42 . Cu6 3_555 2.875(6) yes
C42 . Cu6 . 2.875(6) yes
C42 . C43 . 1.552(11) yes
C42 . O160 . 1.434(8) yes
C42 . C43 3_555 1.552(11) yes
C42 . O161 3_555 1.053(7) yes
C42 . Cu6 3_555 2.875(6) yes
C42 . Cu6 . 2.875(6) yes
C42 . C43 . 1.552(11) yes
C42 . O161 . 1.053(7) yes
C47 . C48 . 1.386(11) yes
C47 . O19 . 1.418(6) yes
C47 . H472 . 0.983 no
C47 . H471 . 0.976 no
C48 . H481 . 0.984 no
C48 . H482 . 0.977 no
C48 . H483 . 0.982 no
C49 . C50 . 1.507(9) yes
C49 . O20 . 1.431(6) yes
C49 . H491 . 0.980 no
C49 . H492 . 0.987 no
C50 . H503 . 0.965 no
C50 . H502 . 0.959 no
C50 . H501 . 0.969 no
C51 . C52 . 1.501(9) yes
C51 . O21 . 1.439(6) yes
C51 . H512 . 0.976 no
C51 . H511 . 0.982 no
C52 . H521 . 0.963 no
C52 . H523 . 0.968 no
C52 . H522 . 0.969 no
C53 . C54 . 1.400(10) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C53 . O221 . 1.494(6) yes
C53 . C54 . 1.400(10) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C53 . O220 . 1.508(7) yes
C54 . H542 . 0.969 no
C54 . H541 . 0.961 no
C54 . H543 . 0.961 no
O1 . Cu1 . 2.413(3) yes
O1 . Cu3 . 1.958(3) yes
O1 . Cu4 . 1.952(3) yes
O1 . Cu6 . 2.696(3) yes
O1 . H11 . 0.956 no
O2 . Cu4 . 1.962(3) yes
O2 . Cu5 . 1.931(3) yes
O2 . Cu6 . 1.918(4) yes
O2 . Cu7 . 1.909(3) yes
O3 . Cu3 . 1.959(3) yes
O3 . Cu6 . 1.915(3) yes
O3 . Cu7 . 1.922(3) yes
O3 . Cu8 . 1.944(3) yes
O4 . Cu8 3_555 1.887(2) yes
O4 . Cu8 . 1.887(2) yes
O4 . H41 . 0.957 no
O5 . Cu7 3_555 2.5020(12) yes
O5 . Cu7 . 2.5020(12) yes
O5 . H51 . 0.955 no
O5 . H52 . 0.958 no
O6 . Cu1 . 1.916(4) yes
O7 . Cu3 . 1.971(3) yes
O8 . Cu1 . 1.912(4) yes
O9 . Cu4 . 1.952(4) yes
O10 . Cu8 . 1.954(3) yes
O11 . Cu2 . 1.934(4) yes
O12 . Cu7 . 1.936(4) yes
O13 . Cu5 3_555 1.931(2) yes
O13 . Cu5 . 1.931(2) yes
O13 . H134 . 0.956 no
O14 . Cu5 . 1.947(3) yes
O17 . Cu2 . 1.924(4) yes
O18 . Cu7 . 1.976(4) yes
O19 . Cu3 . 1.903(3) yes
O19 . Cu8 . 1.907(3) yes
O20 . Cu1 . 1.941(4) yes
O20 . Cu2 . 1.926(4) yes
O20 . Cu3 . 2.513(4) yes
O21 . Cu1 . 1.942(4) yes
O21 . Cu2 . 1.927(4) yes
O21 . Cu4 . 2.548(4) yes
Cu1 . Cu2 . 2.9719(12) yes
Cu1 . Cu3 . 3.0742(9) yes
Cu1 . Cu4 . 3.0684(10) yes
Cu2 . Cu7 . 2.7886(9) yes
Cu3 . Cu4 . 3.6319(9) yes
Cu3 . Cu6 . 3.0106(9) yes
Cu3 . Cu7 . 3.3558(10) yes
Cu3 . Cu8 . 2.9110(9) yes
Cu4 . Cu5 . 2.9060(9) yes
Cu4 . Cu6 . 3.0070(10) yes
Cu4 . Cu7 . 3.3176(10) yes
Cu4 . O221 . 1.923(6) yes
Cu4 . Cu5 . 2.9060(9) yes
Cu4 . Cu6 . 3.0070(10) yes
Cu4 . Cu7 . 3.3176(10) yes
Cu4 . O220 . 1.930(6) yes
Cu5 . O151 3_555 2.818(8) yes
Cu5 . Cu7 . 3.3362(9) yes
Cu5 . O221 . 1.921(5) yes
Cu5 . O151 3_555 2.818(8) yes
Cu5 . Cu7 . 3.3362(9) yes
Cu5 . O220 . 1.908(5) yes
Cu6 . Cu7 . 2.7660(10) yes
Cu6 . Cu8 . 3.3957(9) yes
Cu6 . O150 . 1.893(6) yes
Cu6 . O160 . 1.778(7) yes
Cu6 . Cu7 . 2.7660(10) yes
Cu6 . Cu8 . 3.3957(9) yes
Cu6 . O150 . 1.893(6) yes
Cu6 . O161 . 2.109(7) yes
Cu6 . O151 3_555 2.065(6) yes
Cu6 . Cu7 . 2.7660(10) yes
Cu6 . Cu8 . 3.3957(9) yes
Cu6 . O160 . 1.778(7) yes
Cu6 . O151 3_555 2.065(6) yes
Cu6 . Cu7 . 2.7660(10) yes
Cu6 . Cu8 . 3.3957(9) yes
Cu6 . O161 . 2.109(7) yes
Cu8 . H41 . 2.269 no
C390 . H3901 . 0.960 no
C390 . H3903 . 0.959 no
C390 . H3902 . 0.961 no
C391 . H3911 . 0.961 no
C391 . H3912 . 0.963 no
C391 . H3913 . 0.969 no
C400 . H4002 . 0.966 no
C400 . H4003 . 0.961 no
C400 . H4001 . 0.967 no
C401 . H4013 . 0.970 no
C401 . H4012 . 0.964 no
C401 . H4011 . 0.963 no
C410 . H4101 . 0.963 no
C410 . H4103 . 0.966 no
C410 . H4102 . 0.964 no
C411 . H4111 . 0.962 no
C411 . H4112 . 0.966 no
C411 . H4113 . 0.964 no
C230 . H2302 . 0.966 no
C230 . H2301 . 0.962 no
C230 . H2303 . 0.974 no
C231 . H2311 . 0.977 no
C231 . H2312 . 0.973 no
C231 . H2313 . 0.973 no
C240 . H2403 . 0.967 no
C240 . H2401 . 0.962 no
C240 . H2402 . 0.973 no
C241 . H2411 . 1.044 no
C241 . H2412 . 1.043 no
C241 . H2413 . 1.041 no
C220 . H2202 . 0.962 no
C220 . H2201 . 0.961 no
C220 . H2203 . 0.958 no
C221 . H2211 . 0.964 no
C221 . H2212 . 0.970 no
C221 . H2213 . 0.966 no
C180 . H1801 . 0.950 no
C180 . H1802 . 0.950 no
C180 . H1803 . 0.950 no
C181 . H1811 . 0.974 no
C181 . H1813 . 0.967 no
C181 . H1812 . 0.983 no
C170 . H1702 . 0.959 no
C170 . H1703 . 0.961 no
C170 . H1701 . 0.961 no
C171 . H1711 . 0.954 no
C171 . H1712 . 0.970 no
C171 . H1713 . 0.970 no
C190 . H1902 . 0.965 no
C190 . H1901 . 0.958 no
C190 . H1903 . 0.962 no
C191 . H1912 . 1.281 no
C191 . H1911 . 1.275 no
C191 . H1913 . 1.275 no
C36 . H361 3_555 1.034 no
C36 . H363 3_555 1.317 no
C36 . H362 3_555 0.688 no
C36 . C34 . 1.488(11) yes
C36 . H361 . 0.949 no
C36 . H362 . 0.940 no
C36 . H363 . 0.955 no
C45 . C43 3_555 1.475(12) yes
C45 . H454 3_555 0.965 no
C45 . H456 3_555 0.964 no
C45 . H4531 3_555 0.963 no
C45 . C43 . 1.475(12) yes
C45 . H4531 . 0.963 no
C45 . H456 . 0.964 no
C45 . H454 . 0.965 no
C46 . H466 3_555 0.981 no
C46 . H463 3_555 0.976 no
C46 . H4641 3_555 0.969 no
C46 . C43 3_555 1.418(13) yes
C46 . C43 . 1.418(13) yes
C46 . H4641 . 0.969 no
C46 . H466 . 0.981 no
C46 . H463 . 0.976 no
C43 . C43 3_555 0.85(2) yes
C43 . C44 . 1.514(17) yes
C35 . C69 3_555 1.33(2) yes
C35 . H693 3_555 0.770 no
C35 . C34 . 1.801(14) yes
C35 . H351 . 0.973 no
C35 . H352 . 0.912 no
C35 . H353 . 0.954 no
C69 . H692 3_555 1.265 no
C69 . C69 3_555 1.32(4) yes
C69 . C34 . 1.353(14) yes
C69 . H691 . 0.939 no
C69 . H692 . 0.957 no
C69 . H693 . 0.957 no
C44 . H443 . 0.983 no
C44 . H442 . 0.983 no
C44 . H441 . 0.980 no
C700 . H7003 3_555 0.956 no
C700 . H7005 3_555 0.956 no
C700 . C710 . 1.511(6) yes
C700 . H7001 . 0.957 no
C700 . H7003 . 0.956 no
C700 . H7005 . 0.956 no
C701 . H7012 3_555 0.960 no
C701 . H7014 3_555 0.960 no
C701 . C711 . 1.520(6) yes
C701 . H7015 . 0.962 no
C701 . H7012 . 0.960 no
C701 . H7014 . 0.960 no
C710 . H7104 3_555 0.969 no
C710 . H7103 3_555 0.969 no
C710 . C720 . 1.417(6) yes
C710 . H7104 . 0.969 no
C710 . H7103 . 0.969 no
C711 . H7114 3_555 0.967 no
C711 . H7113 3_555 0.967 no
C711 . C721 . 1.421(6) yes
C711 . H7113 . 0.967 no
C711 . H7114 . 0.967 no
C720 . H7203 3_555 0.972 no
C720 . H7204 3_555 0.972 no
C720 . C730 . 1.420(6) yes
C720 . H7203 . 0.972 no
C720 . H7204 . 0.972 no
C721 . H7214 3_555 0.977 no
C721 . H7212 3_555 0.977 no
C721 . C731 . 1.425(6) yes
C721 . H7214 . 0.977 no
C721 . H7212 . 0.977 no
C730 . H7304 3_555 0.975 no
C730 . H7303 3_555 0.975 no
C730 . C740 . 1.513(7) yes
C730 . H7304 . 0.975 no
C730 . H7303 . 0.975 no
C731 . H7312 3_555 0.967 no
C731 . H7314 3_555 0.967 no
C731 . C741 . 1.516(6) yes
C731 . H7312 . 0.967 no
C731 . H7314 . 0.967 no
C740 . H7404 3_555 0.969 no
C740 . H7405 3_555 0.969 no
C740 . H7401 . 0.965 no
C740 . H7404 . 0.969 no
C740 . H7405 . 0.969 no
C741 . H7414 3_555 0.959 no
C741 . H7415 3_555 0.959 no
C741 . H7413 . 0.959 no
C741 . H7414 . 0.959 no
C741 . H7415 . 0.959 no
O151 . O151 3_555 1.561(15) yes
O161 . O161 3_555 1.739(15) yes
H4531 . H4531 3_555 0.642 no
H456 . H456 3_555 0.705 no
H4641 . H4641 3_555 0.321 no
H353 . H693 3_555 0.504 no
H692 . H692 3_555 0.520 no
H361 . H361 3_555 0.419 no
H362 . H363 3_555 0.544 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C44 . H443 . C170 2_665 158 0.98 2.17 3.102(11) yes
C45 . H454 . C44 3_555 121 0.96 1.69 2.344(11) yes
C46 . H463 . C44 3_555 121 0.98 1.57 2.236(11) yes
C54 . H541 . O9 . 130 0.96 2.59 3.291(11) yes
