#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:39:17 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281317 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/10/7131065.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_7131065
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         'C26 H54 Cu2 O11'
_chemical_formula_sum            'C26 H54 Cu2 O11'
_chemical_formula_weight         669.80
_chemical_melting_point          ?
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2022-11-14
_audit_creation_method           CRYSTALS_ver_14.61_build_6999
_audit_update_record
;
2022-11-16 deposited with the CCDC.	2022-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                99.4804(8)
_cell_angle_beta                 110.8148(8)
_cell_angle_gamma                105.8283(8)
_cell_formula_units_Z            2
_cell_length_a                   11.57930(10)
_cell_length_b                   11.94480(10)
_cell_length_c                   14.63380(10)
_cell_measurement_reflns_used    31070
_cell_measurement_temperature    100
_cell_measurement_theta_max      77
_cell_measurement_theta_min      3
_cell_volume                     1741.46(3)
_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 0.955
_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  0.056
_diffrn_reflns_av_unetI/netI     0.056
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51706
_diffrn_reflns_theta_full        68.542
_diffrn_reflns_theta_max         77.014
_diffrn_reflns_theta_min         3.377
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.913
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            blue/green
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             712.000
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.26
_refine_diff_density_min         -1.29
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7009
_refine_ls_number_restraints     632
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.0186402
_refine_ls_shift/su_mean         0.0006330
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² + 3.72P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1292
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1292
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6401
_reflns_number_total             7038
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.83
_oxford_diffrn_Wilson_scale      0.08
_oxford_refine_ls_r_factor_ref   0.0535
_oxford_refine_ls_scale          3.95(5)
_oxford_reflns_number_all        7009
_oxford_structure_analysis_title 'OH PW\TJB_PW_1_auto.cif_od At 8:59 on 7/11'
_cod_data_source_file            d2cc05478g2.cif
_cod_data_source_block           'global_CCDC1'
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

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

 Adding full bibliography for 7131064--7131069.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7131065
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.8937(3) 0.8604(2) 0.5859(2) 0.0206 1.0000 Uani . . . . . .
C11 C 0.8230(3) 0.7667(3) 0.6272(2) 0.0246 1.0000 Uani . . . . . .
C12 C 0.6812(3) 0.7662(3) 0.5943(3) 0.0349 1.0000 Uani . . . . . .
C13 C 0.8204(3) 0.6415(3) 0.5789(3) 0.0346 1.0000 Uani . . . . . .
C14 C 0.8916(3) 0.7985(3) 0.7436(2) 0.0317 1.0000 Uani . . . . . .
C15 C 0.8292(2) 1.1000(2) 0.47449(19) 0.0234 1.0000 Uani D . . . . .
C16 C 0.7231(2) 1.1576(2) 0.45805(17) 0.0368 1.0000 Uani D . . . . .
C23 C 0.5524(3) 0.4280(2) -0.1480(2) 0.0211 1.0000 Uani . . . . . .
C24 C 0.5873(3) 0.3894(3) -0.2365(2) 0.0291 1.0000 Uani . . . . . .
C25 C 0.5388(5) 0.4573(4) -0.3140(3) 0.0569 1.0000 Uani . . . . . .
C26 C 0.7373(4) 0.4285(4) -0.1950(4) 0.0614 1.0000 Uani . . . . . .
C27 C 0.5221(3) 0.2522(3) -0.2873(3) 0.0404 1.0000 Uani . . . . . .
C28 C 0.2986(2) 0.5295(2) -0.12190(18) 0.0239 1.0000 Uani D . . . . .
C29 C 0.18483(19) 0.55043(19) -0.20050(16) 0.0354 1.0000 Uani D . . . . .
O1 O 0.8594(2) 0.83070(18) 0.49178(15) 0.0285 1.0000 Uani . . . . . .
O2 O 0.97894(19) 0.96170(17) 0.64763(14) 0.0248 1.0000 Uani . . . . . .
O3 O 0.80800(19) 1.01159(18) 0.40313(15) 0.0264 1.0000 Uani . . . . . .
O4 O 0.9280(2) 1.14168(18) 0.56027(15) 0.0288 1.0000 Uani . . . . . .
O5 O 0.79786(19) 0.78915(18) 0.26755(15) 0.0281 1.0000 Uani . . . . . .
O7 O 0.4745(2) 0.34993(18) -0.12885(16) 0.0300 1.0000 Uani . . . . . .
O8 O 0.6049(3) 0.5384(2) -0.0995(2) 0.0483 1.0000 Uani . . . . . .
O9 O 0.2789(2) 0.42577(19) -0.1087(2) 0.0396 1.0000 Uani . . . . . .
O10 O 0.4085(2) 0.6147(2) -0.07940(18) 0.0401 1.0000 Uani . . . . . .
O11 O 0.6831(2) 0.79729(17) 0.03715(16) 0.0292 1.0000 Uani . . . . . .
Cu1 Cu 0.92863(4) 0.92274(3) 0.41031(3) 0.0188 1.0000 Uani . . . . . .
Cu2 Cu 0.57455(3) 0.61050(3) 0.01521(3) 0.0184 1.0000 Uani . . . . . .
C190 C 0.6272(5) 1.0992(6) 0.5010(5) 0.0698 0.646(7) Uani D . P 1 1 .
C191 C 0.6994(7) 1.1815(8) 0.5527(4) 0.0437 0.354(7) Uani D . P 1 2 .
C180 C 0.7868(5) 1.2918(4) 0.5115(5) 0.0941 0.646(7) Uani D . P 1 1 .
C181 C 0.7688(7) 1.2773(7) 0.4348(8) 0.0786 0.354(7) Uani D . P 1 2 .
C170 C 0.6464(5) 1.1377(6) 0.3448(4) 0.0680 0.646(7) Uani D . P 1 1 .
C171 C 0.5958(6) 1.0734(6) 0.3698(6) 0.0622 0.354(7) Uani D . P 1 2 .
C320 C 0.2391(5) 0.6711(10) -0.2206(11) 0.0471 0.160(8) Uani D . P 2 1 .
C321 C 0.2077(4) 0.6858(3) -0.1737(3) 0.0529 0.840(8) Uani D . P 2 2 .
C300 C 0.0826(10) 0.5547(18) -0.1580(7) 0.0387 0.160(8) Uani D . P 2 1 .
C301 C 0.0550(4) 0.4779(5) -0.1982(4) 0.0677 0.840(8) Uani D . P 2 2 .
C310 C 0.1228(13) 0.4462(10) -0.2986(6) 0.0601 0.160(8) Uani D . P 2 1 .
C311 C 0.1813(4) 0.5075(4) -0.3052(3) 0.0529 0.840(8) Uani D . P 2 2 .
C340 C 0.6941(10) 0.9724(7) -0.0308(6) 0.0681 0.562(7) Uani D . P 3 1 .
C341 C 0.6456(11) 0.8432(8) -0.1157(6) 0.0589 0.438(7) Uani D . P 3 2 .
C350 C 0.6440(7) 0.9620(5) 0.1213(5) 0.0447 0.562(7) Uani D . P 3 1 .
C351 C 0.6970(10) 1.0025(6) 0.0424(7) 0.0570 0.438(7) Uani D . P 3 2 .
C200 C 1.0180(6) 0.8154(5) 0.1452(4) 0.0350 0.409(10) Uani D . P 4 1 .
C201 C 1.0329(4) 0.8695(4) 0.1089(3) 0.0400 0.591(10) Uani D . P 4 2 .
C210 C 1.1652(8) 0.8812(11) 0.2079(7) 0.0395 0.409(10) Uani D . P 4 1 .
C211 C 1.1614(7) 0.8725(8) 0.1874(5) 0.0447 0.591(10) Uani D . P 4 2 .
C220 C 0.9814(9) 0.7462(9) 0.0386(6) 0.0382 0.409(10) Uani D . P 4 1 .
C221 C 0.9707(7) 0.7653(6) 0.0157(5) 0.0423 0.591(10) Uani D . P 4 2 .
O60 O 0.9428(7) 0.8725(7) 0.1576(6) 0.0306 0.409(10) Uani D . P 4 1 .
O61 O 0.9531(6) 0.8998(6) 0.1438(5) 0.0398 0.591(10) Uani D . P 4 2 .
C330 C 0.6278(9) 0.8920(4) 0.0194(5) 0.0369 0.562(7) Uani D . P 3 1 .
C331 C 0.6325(11) 0.8693(6) -0.0161(7) 0.0370 0.438(7) Uani D . P 3 2 .
H121 H 0.6326 0.7071 0.6161 0.0531 1.0000 Uiso R . . . . .
H122 H 0.6849 0.8457 0.6249 0.0530 1.0000 Uiso R . . . . .
H123 H 0.6414 0.7470 0.5223 0.0530 1.0000 Uiso R . . . . .
H131 H 0.7751 0.5803 0.6015 0.0542 1.0000 Uiso R . . . . .
H132 H 0.9086 0.6416 0.5973 0.0541 1.0000 Uiso R . . . . .
H133 H 0.7778 0.6180 0.5050 0.0536 1.0000 Uiso R . . . . .
H141 H 0.8499 0.7344 0.7666 0.0487 1.0000 Uiso R . . . . .
H142 H 0.8851 0.8718 0.7735 0.0494 1.0000 Uiso R . . . . .
H143 H 0.9841 0.8071 0.7662 0.0489 1.0000 Uiso R . . . . .
H251 H 0.5677 0.4393 -0.3679 0.0856 1.0000 Uiso R . . . . .
H252 H 0.5778 0.5439 -0.2785 0.0862 1.0000 Uiso R . . . . .
H253 H 0.4424 0.4278 -0.3422 0.0867 1.0000 Uiso R . . . . .
H261 H 0.7588 0.4001 -0.2496 0.0968 1.0000 Uiso R . . . . .
H262 H 0.7750 0.5157 -0.1707 0.0965 1.0000 Uiso R . . . . .
H263 H 0.7680 0.3941 -0.1394 0.0967 1.0000 Uiso R . . . . .
H271 H 0.5530 0.2312 -0.3373 0.0615 1.0000 Uiso R . . . . .
H272 H 0.5461 0.2099 -0.2378 0.0613 1.0000 Uiso R . . . . .
H273 H 0.4290 0.2285 -0.3190 0.0619 1.0000 Uiso R . . . . .
H1901 H 0.5614 1.1363 0.4995 0.0972 0.646(7) Uiso R . P 1 1 .
H1902 H 0.6745 1.0963 0.5697 0.0970 0.646(7) Uiso R . P 1 1 .
H1903 H 0.5797 1.0170 0.4620 0.0966 0.646(7) Uiso R . P 1 1 .
H1911 H 0.6324 1.2175 0.5423 0.0770 0.354(7) Uiso R . P 1 2 .
H1912 H 0.7792 1.2378 0.6089 0.0769 0.354(7) Uiso R . P 1 2 .
H1913 H 0.6717 1.1032 0.5665 0.0770 0.354(7) Uiso R . P 1 2 .
H1801 H 0.7202 1.3287 0.4996 0.1258 0.646(7) Uiso R . P 1 1 .
H1802 H 0.8523 1.3273 0.4865 0.1257 0.646(7) Uiso R . P 1 1 .
H1803 H 0.8287 1.3041 0.5844 0.1259 0.646(7) Uiso R . P 1 1 .
H1811 H 0.7179 1.3274 0.4450 0.1062 0.354(7) Uiso R . P 1 2 .
H1812 H 0.8603 1.3189 0.4805 0.1058 0.354(7) Uiso R . P 1 2 .
H1813 H 0.7620 1.2626 0.3662 0.1060 0.354(7) Uiso R . P 1 2 .
H1701 H 0.5743 1.1653 0.3343 0.0967 0.646(7) Uiso R . P 1 1 .
H1702 H 0.7035 1.1821 0.3173 0.0976 0.646(7) Uiso R . P 1 1 .
H1703 H 0.6097 1.0541 0.3083 0.0969 0.646(7) Uiso R . P 1 1 .
H1711 H 0.5435 1.1206 0.3458 0.0888 0.354(7) Uiso R . P 1 2 .
H1712 H 0.6162 1.0396 0.3161 0.0891 0.354(7) Uiso R . P 1 2 .
H1713 H 0.5475 1.0093 0.3897 0.0891 0.354(7) Uiso R . P 1 2 .
H3201 H 0.1803 0.6745 -0.2845 0.0629 0.160(8) Uiso R . P 2 1 .
H3202 H 0.3255 0.6855 -0.2195 0.0629 0.160(8) Uiso R . P 2 1 .
H3203 H 0.2451 0.7329 -0.1665 0.0630 0.160(8) Uiso R . P 2 1 .
H3211 H 0.1443 0.7023 -0.2266 0.0788 0.840(8) Uiso R . P 2 2 .
H3212 H 0.2933 0.7310 -0.1666 0.0789 0.840(8) Uiso R . P 2 2 .
H3213 H 0.1989 0.7080 -0.1109 0.0793 0.840(8) Uiso R . P 2 2 .
H3001 H 0.0063 0.5718 -0.2134 0.0550 0.160(8) Uiso R . P 2 1 .
H3002 H 0.1289 0.6234 -0.0871 0.0549 0.160(8) Uiso R . P 2 1 .
H3003 H 0.0507 0.4664 -0.1489 0.0550 0.160(8) Uiso R . P 2 1 .
H3011 H -0.0151 0.4868 -0.2541 0.0952 0.840(8) Uiso R . P 2 2 .
H3012 H 0.0591 0.5135 -0.1299 0.0954 0.840(8) Uiso R . P 2 2 .
H3013 H 0.0470 0.3930 -0.2106 0.0950 0.840(8) Uiso R . P 2 2 .
H3101 H 0.0421 0.4500 -0.3450 0.0830 0.160(8) Uiso R . P 2 1 .
H3102 H 0.1859 0.4579 -0.3278 0.0831 0.160(8) Uiso R . P 2 1 .
H3103 H 0.1049 0.3681 -0.2865 0.0830 0.160(8) Uiso R . P 2 1 .
H3111 H 0.1047 0.5143 -0.3568 0.0768 0.840(8) Uiso R . P 2 2 .
H3112 H 0.2616 0.5584 -0.3059 0.0773 0.840(8) Uiso R . P 2 2 .
H3113 H 0.1751 0.4239 -0.3209 0.0777 0.840(8) Uiso R . P 2 2 .
H3401 H 0.6553 1.0328 -0.0449 0.1088 0.562(7) Uiso R . P 3 1 .
H3402 H 0.7871 1.0115 0.0133 0.1086 0.562(7) Uiso R . P 3 1 .
H3403 H 0.6777 0.9153 -0.0934 0.1088 0.562(7) Uiso R . P 3 1 .
H3411 H 0.6061 0.7553 -0.1449 0.0821 0.438(7) Uiso R . P 3 2 .
H3412 H 0.7370 0.8703 -0.1036 0.0819 0.438(7) Uiso R . P 3 2 .
H3413 H 0.6001 0.8819 -0.1618 0.0820 0.438(7) Uiso R . P 3 2 .
H3501 H 0.5991 1.0183 0.1119 0.0717 0.562(7) Uiso R . P 3 1 .
H3502 H 0.7341 1.0058 0.1666 0.0720 0.562(7) Uiso R . P 3 1 .
H3503 H 0.6021 0.9018 0.1481 0.0721 0.562(7) Uiso R . P 3 1 .
H3511 H 0.6757 1.0069 0.1009 0.0948 0.438(7) Uiso R . P 3 2 .
H3512 H 0.7911 1.0299 0.0638 0.0947 0.438(7) Uiso R . P 3 2 .
H3513 H 0.6618 1.0511 0.0023 0.0949 0.438(7) Uiso R . P 3 2 .
H2101 H 1.1892 0.9207 0.2778 0.0721 0.409(10) Uiso R . P 4 1 .
H2102 H 1.1907 0.9399 0.1754 0.0719 0.409(10) Uiso R . P 4 1 .
H2103 H 1.2081 0.8240 0.2040 0.0720 0.409(10) Uiso R . P 4 1 .
H2111 H 1.2014 0.9465 0.2419 0.0789 0.591(10) Uiso R . P 4 2 .
H2112 H 1.2226 0.8660 0.1579 0.0788 0.591(10) Uiso R . P 4 2 .
H2113 H 1.1391 0.8037 0.2116 0.0789 0.591(10) Uiso R . P 4 2 .
H2201 H 0.8874 0.7043 0.0084 0.0631 0.409(10) Uiso R . P 4 1 .
H2202 H 1.0038 0.8048 0.0034 0.0634 0.409(10) Uiso R . P 4 1 .
H2203 H 1.0257 0.6887 0.0354 0.0630 0.409(10) Uiso R . P 4 1 .
H2211 H 0.8868 0.7654 -0.0315 0.0770 0.591(10) Uiso R . P 4 2 .
H2212 H 1.0317 0.7711 -0.0163 0.0771 0.591(10) Uiso R . P 4 2 .
H2213 H 0.9563 0.6921 0.0369 0.0771 0.591(10) Uiso R . P 4 2 .
H3301 H 0.5338 0.8512 -0.0248 0.0542 0.562(7) Uiso R . P 3 1 .
H3311 H 0.5386 0.8417 -0.0308 0.0421 0.438(7) Uiso R . P 3 2 .
H2001 H 1.0014 0.7501 0.1772 0.0470 0.409(10) Uiso R . P 4 1 .
H2011 H 1.0642 0.9407 0.0869 0.0421 0.591(10) Uiso R . P 4 2 .
H111 H 0.7767 0.8320 0.0737 0.0351 1.0000 Uiso R . . . . .
H601 H 0.8927 0.8431 0.1935 0.0423 0.409(10) Uiso R . P 4 1 .
H611 H 0.9076 0.8676 0.1818 0.0390 0.591(10) Uiso R . P 4 2 .
H51 H 0.8376 0.7324 0.2539 0.0347 1.0000 Uiso R . . . . .
H52 H 0.7171 0.7479 0.2704 0.0347 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
Cu -1.9646 0.5888 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cu1 2_776 C10 . C11 . 158.28(18) yes
Cu1 2_776 C10 . O1 . 85.53(16) yes
C11 . C10 . O1 . 116.2(2) yes
Cu1 2_776 C10 . O2 . 39.26(12) yes
C11 . C10 . O2 . 119.1(2) yes
O1 . C10 . O2 . 124.7(3) yes
C10 . C11 . C12 . 106.8(2) yes
C10 . C11 . C13 . 108.5(2) yes
C12 . C11 . C13 . 110.1(3) yes
C10 . C11 . C14 . 112.0(2) yes
C12 . C11 . C14 . 109.7(2) yes
C13 . C11 . C14 . 109.6(2) yes
C11 . C12 . H121 . 109.8 no
C11 . C12 . H122 . 108.8 no
H121 . C12 . H122 . 109.9 no
C11 . C12 . H123 . 108.0 no
H121 . C12 . H123 . 110.1 no
H122 . C12 . H123 . 110.2 no
C11 . C13 . H131 . 110.9 no
C11 . C13 . H132 . 110.7 no
H131 . C13 . H132 . 107.8 no
C11 . C13 . H133 . 112.2 no
H131 . C13 . H133 . 108.3 no
H132 . C13 . H133 . 106.7 no
C11 . C14 . H141 . 110.1 no
C11 . C14 . H142 . 109.7 no
H141 . C14 . H142 . 108.8 no
C11 . C14 . H143 . 110.9 no
H141 . C14 . H143 . 107.5 no
H142 . C14 . H143 . 109.8 no
Cu1 2_776 C15 . C16 . 153.72(13) yes
Cu1 2_776 C15 . O3 . 88.98(15) yes
C16 . C15 . O3 . 117.29(19) yes
Cu1 2_776 C15 . O4 . 36.31(12) yes
C16 . C15 . O4 . 117.42(19) yes
O3 . C15 . O4 . 125.2(2) yes
Cu1 2_776 C15 . Cu1 . 54.17(5) yes
C16 . C15 . Cu1 . 152.08(13) yes
O3 . C15 . Cu1 . 34.82(12) yes
O4 . C15 . Cu1 . 90.41(15) yes
C15 . C16 . C190 . 109.66(5) yes
C15 . C16 . C180 . 109.99(5) yes
C190 . C16 . C180 . 109.13(5) yes
C15 . C16 . C170 . 109.92(5) yes
C190 . C16 . C170 . 108.97(5) yes
C180 . C16 . C170 . 109.14(5) yes
C15 . C16 . C191 . 109.90(5) yes
C15 . C16 . C181 . 109.73(5) yes
C191 . C16 . C181 . 109.03(5) yes
C15 . C16 . C171 . 109.95(5) yes
C191 . C16 . C171 . 109.14(5) yes
C181 . C16 . C171 . 109.06(5) yes
Cu2 2_665 C23 . C24 . 155.01(18) yes
Cu2 2_665 C23 . O7 . 35.56(12) yes
C24 . C23 . O7 . 119.5(2) yes
Cu2 2_665 C23 . O8 . 88.93(17) yes
C24 . C23 . O8 . 116.1(2) yes
O7 . C23 . O8 . 124.5(3) yes
Cu2 2_665 C23 . Cu2 . 54.28(5) yes
C24 . C23 . Cu2 . 150.71(18) yes
O7 . C23 . Cu2 . 89.82(16) yes
O8 . C23 . Cu2 . 34.66(13) yes
C23 . C24 . C25 . 107.4(3) yes
C23 . C24 . C26 . 108.1(3) yes
C25 . C24 . C26 . 109.3(3) yes
C23 . C24 . C27 . 111.4(2) yes
C25 . C24 . C27 . 110.1(3) yes
C26 . C24 . C27 . 110.4(3) yes
C24 . C25 . H251 . 108.2 no
C24 . C25 . H252 . 108.2 no
H251 . C25 . H252 . 110.5 no
C24 . C25 . H253 . 107.8 no
H251 . C25 . H253 . 110.2 no
H252 . C25 . H253 . 111.8 no
C24 . C26 . H261 . 108.1 no
C24 . C26 . H262 . 108.6 no
H261 . C26 . H262 . 109.7 no
C24 . C26 . H263 . 108.5 no
H261 . C26 . H263 . 111.6 no
H262 . C26 . H263 . 110.2 no
C24 . C27 . H271 . 108.6 no
C24 . C27 . H272 . 110.1 no
H271 . C27 . H272 . 108.4 no
C24 . C27 . H273 . 110.9 no
H271 . C27 . H273 . 109.3 no
H272 . C27 . H273 . 109.5 no
Cu2 2_665 C28 . C29 . 155.17(13) yes
Cu2 2_665 C28 . O9 . 37.14(12) yes
C29 . C28 . O9 . 118.23(19) yes
Cu2 2_665 C28 . O10 . 86.90(16) yes
C29 . C28 . O10 . 117.6(2) yes
O9 . C28 . O10 . 124.0(2) yes
Cu2 2_665 C28 . Cu2 . 54.12(5) yes
C29 . C28 . Cu2 . 150.10(13) yes
O9 . C28 . Cu2 . 91.25(15) yes
O10 . C28 . Cu2 . 32.79(13) yes
C28 . C29 . C320 . 108.77(5) yes
C28 . C29 . C300 . 108.74(5) yes
C320 . C29 . C300 . 110.16(5) yes
C28 . C29 . C310 . 108.79(5) yes
C320 . C29 . C310 . 110.18(5) yes
C300 . C29 . C310 . 110.17(5) yes
C28 . C29 . C321 . 108.80(5) yes
C28 . C29 . C301 . 108.83(5) yes
C321 . C29 . C301 . 110.23(5) yes
C28 . C29 . C311 . 108.63(5) yes
C321 . C29 . C311 . 110.16(5) yes
C301 . C29 . C311 . 110.13(5) yes
C10 . O1 . Cu1 . 128.55(18) yes
C10 . O2 . Cu1 2_776 117.05(17) yes
C15 . O3 . Cu1 . 123.67(17) yes
C15 . O4 . Cu1 2_776 121.21(17) yes
Cu1 . O5 . H51 . 109.4 no
Cu1 . O5 . H52 . 109.5 no
H51 . O5 . H52 . 109.5 no
C23 . O7 . Cu2 2_665 122.71(17) yes
C23 . O8 . Cu2 . 123.96(19) yes
C28 . O9 . Cu2 2_665 120.21(17) yes
C28 . O10 . Cu2 . 126.90(19) yes
Cu2 . O11 . C330 . 126.5(3) yes
Cu2 . O11 . H111 . 121.9 no
C330 . O11 . H111 . 110.5 no
Cu2 . O11 . C331 . 124.3(4) yes
Cu2 . O11 . H111 . 121.9 no
C331 . O11 . H111 . 112.4 no
O5 . Cu1 . O2 2_776 95.74(8) yes
O5 . Cu1 . O1 . 94.69(8) yes
O2 2_776 Cu1 . O1 . 169.57(8) yes
O5 . Cu1 . O3 . 93.91(8) yes
O2 2_776 Cu1 . O3 . 89.03(9) yes
O1 . Cu1 . O3 . 90.38(9) yes
O5 . Cu1 . O4 2_776 96.45(8) yes
O2 2_776 Cu1 . O4 2_776 88.83(9) yes
O1 . Cu1 . O4 2_776 89.89(9) yes
O3 . Cu1 . O4 2_776 169.58(8) yes
O5 . Cu1 . C10 2_776 119.36(8) yes
O2 2_776 Cu1 . C10 2_776 23.69(8) yes
O1 . Cu1 . C10 2_776 145.90(8) yes
O3 . Cu1 . C10 2_776 85.82(8) yes
O4 2_776 Cu1 . C10 2_776 88.12(8) yes
O5 . Cu1 . C15 2_776 118.66(8) yes
O2 2_776 Cu1 . C15 2_776 89.97(8) yes
O1 . Cu1 . C15 2_776 84.93(8) yes
O3 . Cu1 . C15 2_776 147.34(8) yes
O4 2_776 Cu1 . C15 2_776 22.48(8) yes
O5 . Cu1 . C15 . 115.31(8) yes
O2 2_776 Cu1 . C15 . 89.12(8) yes
O1 . Cu1 . C15 . 86.52(8) yes
O3 . Cu1 . C15 . 21.51(8) yes
O4 2_776 Cu1 . C15 . 148.22(8) yes
O5 . Cu1 . Cu1 2_776 174.76(6) yes
O2 2_776 Cu1 . Cu1 2_776 89.00(6) yes
O1 . Cu1 . Cu1 2_776 80.59(6) yes
O3 . Cu1 . Cu1 2_776 83.91(6) yes
O4 2_776 Cu1 . Cu1 2_776 85.86(6) yes
C10 2_776 Cu1 . C15 2_776 80.39(7) yes
C10 2_776 Cu1 . C15 . 77.69(7) yes
C15 2_776 Cu1 . C15 . 125.83(5) yes
C10 2_776 Cu1 . Cu1 2_776 65.32(6) yes
C15 2_776 Cu1 . Cu1 2_776 63.44(5) yes
C15 . Cu1 . Cu1 2_776 62.40(5) yes
O11 . Cu2 . O9 2_665 97.65(8) yes
O11 . Cu2 . O7 2_665 93.46(8) yes
O9 2_665 Cu2 . O7 2_665 88.43(11) yes
O11 . Cu2 . O10 . 93.47(8) yes
O9 2_665 Cu2 . O10 . 168.81(9) yes
O7 2_665 Cu2 . O10 . 89.70(11) yes
O11 . Cu2 . O8 . 97.79(9) yes
O9 2_665 Cu2 . O8 . 89.58(13) yes
O7 2_665 Cu2 . O8 . 168.73(9) yes
O10 . Cu2 . O8 . 90.12(13) yes
O11 . Cu2 . C28 2_665 120.30(7) yes
O9 2_665 Cu2 . C28 2_665 22.65(8) yes
O7 2_665 Cu2 . C28 2_665 86.83(8) yes
O10 . Cu2 . C28 2_665 146.19(8) yes
O8 . Cu2 . C28 2_665 87.07(10) yes
O11 . Cu2 . C23 . 119.06(8) yes
O9 2_665 Cu2 . C23 . 88.91(9) yes
O7 2_665 Cu2 . C23 . 147.43(8) yes
O10 . Cu2 . C23 . 86.74(10) yes
O8 . Cu2 . C23 . 21.39(8) yes
O11 . Cu2 . C23 2_665 115.05(8) yes
O9 2_665 Cu2 . C23 2_665 88.09(10) yes
O7 2_665 Cu2 . C23 2_665 21.73(8) yes
O10 . Cu2 . C23 2_665 86.10(9) yes
O8 . Cu2 . C23 2_665 147.10(9) yes
O11 . Cu2 . C28 . 113.78(8) yes
O9 2_665 Cu2 . C28 . 148.53(8) yes
O7 2_665 Cu2 . C28 . 88.11(8) yes
O10 . Cu2 . C28 . 20.32(8) yes
O8 . Cu2 . C28 . 87.81(10) yes
O11 . Cu2 . Cu2 2_665 175.12(6) yes
O9 2_665 Cu2 . Cu2 2_665 86.71(6) yes
O7 2_665 Cu2 . Cu2 2_665 84.44(6) yes
O10 . Cu2 . Cu2 2_665 82.13(6) yes
O8 . Cu2 . Cu2 2_665 84.37(7) yes
C28 2_665 Cu2 . C23 . 78.57(7) yes
C28 2_665 Cu2 . C23 2_665 78.42(7) yes
C23 . Cu2 . C23 2_665 125.72(5) yes
C28 2_665 Cu2 . C28 . 125.88(5) yes
C23 . Cu2 . C28 . 77.60(7) yes
C23 2_665 Cu2 . C28 . 77.52(7) yes
C28 2_665 Cu2 . Cu2 2_665 64.06(5) yes
C23 . Cu2 . Cu2 2_665 62.99(6) yes
C23 2_665 Cu2 . Cu2 2_665 62.73(5) yes
C28 . Cu2 . Cu2 2_665 61.82(5) yes
C16 . C190 . H1901 . 114.8 no
C16 . C190 . H1902 . 111.2 no
H1901 . C190 . H1902 . 110.1 no
C16 . C190 . H1903 . 109.0 no
H1901 . C190 . H1903 . 106.5 no
H1902 . C190 . H1903 . 104.8 no
C16 . C191 . H1911 . 109.9 no
C16 . C191 . H1912 . 109.8 no
H1911 . C191 . H1912 . 107.9 no
C16 . C191 . H1913 . 107.2 no
H1911 . C191 . H1913 . 111.3 no
H1912 . C191 . H1913 . 110.7 no
C16 . C180 . H1801 . 110.1 no
C16 . C180 . H1802 . 108.3 no
H1801 . C180 . H1802 . 111.7 no
C16 . C180 . H1803 . 108.9 no
H1801 . C180 . H1803 . 107.0 no
H1802 . C180 . H1803 . 110.7 no
C16 . C181 . H1811 . 111.1 no
C16 . C181 . H1812 . 107.3 no
H1811 . C181 . H1812 . 109.7 no
C16 . C181 . H1813 . 110.4 no
H1811 . C181 . H1813 . 110.3 no
H1812 . C181 . H1813 . 107.9 no
C16 . C170 . H1701 . 109.8 no
C16 . C170 . H1702 . 110.5 no
H1701 . C170 . H1702 . 109.0 no
C16 . C170 . H1703 . 111.2 no
H1701 . C170 . H1703 . 106.8 no
H1702 . C170 . H1703 . 109.5 no
C16 . C171 . H1711 . 107.9 no
C16 . C171 . H1712 . 108.5 no
H1711 . C171 . H1712 . 108.3 no
C16 . C171 . H1713 . 111.7 no
H1711 . C171 . H1713 . 109.9 no
H1712 . C171 . H1713 . 110.4 no
C29 . C320 . H3201 . 111.2 no
C29 . C320 . H3202 . 112.2 no
H3201 . C320 . H3202 . 109.3 no
C29 . C320 . H3203 . 105.8 no
H3201 . C320 . H3203 . 109.0 no
H3202 . C320 . H3203 . 109.2 no
C29 . C321 . H3211 . 110.1 no
C29 . C321 . H3212 . 109.8 no
H3211 . C321 . H3212 . 108.2 no
C29 . C321 . H3213 . 108.0 no
H3211 . C321 . H3213 . 109.9 no
H3212 . C321 . H3213 . 110.9 no
C29 . C300 . H3001 . 106.9 no
C29 . C300 . H3002 . 109.3 no
H3001 . C300 . H3002 . 112.1 no
C29 . C300 . H3003 . 103.3 no
H3001 . C300 . H3003 . 113.0 no
H3002 . C300 . H3003 . 111.6 no
C29 . C301 . H3011 . 105.9 no
C29 . C301 . H3012 . 107.2 no
H3011 . C301 . H3012 . 112.9 no
C29 . C301 . H3013 . 107.9 no
H3011 . C301 . H3013 . 109.8 no
H3012 . C301 . H3013 . 112.8 no
C29 . C310 . H3101 . 110.2 no
C29 . C310 . H3102 . 105.8 no
H3101 . C310 . H3102 . 109.5 no
C29 . C310 . H3103 . 112.5 no
H3101 . C310 . H3103 . 109.1 no
H3102 . C310 . H3103 . 109.7 no
C29 . C311 . H3111 . 109.4 no
C29 . C311 . H3112 . 108.3 no
H3111 . C311 . H3112 . 109.8 no
C29 . C311 . H3113 . 111.4 no
H3111 . C311 . H3113 . 108.4 no
H3112 . C311 . H3113 . 109.5 no
C330 . C340 . H3401 . 111.2 no
C330 . C340 . H3402 . 109.3 no
H3401 . C340 . H3402 . 109.8 no
C330 . C340 . H3403 . 102.9 no
H3401 . C340 . H3403 . 111.3 no
H3402 . C340 . H3403 . 112.2 no
C331 . C341 . H3411 . 105.8 no
C331 . C341 . H3412 . 110.4 no
H3411 . C341 . H3412 . 109.7 no
C331 . C341 . H3413 . 111.5 no
H3411 . C341 . H3413 . 110.1 no
H3412 . C341 . H3413 . 109.3 no
C330 . C350 . H3501 . 109.6 no
C330 . C350 . H3502 . 112.2 no
H3501 . C350 . H3502 . 108.5 no
C330 . C350 . H3503 . 105.7 no
H3501 . C350 . H3503 . 109.5 no
H3502 . C350 . H3503 . 111.4 no
C331 . C351 . H3511 . 103.6 no
C331 . C351 . H3512 . 111.1 no
H3511 . C351 . H3512 . 110.8 no
C331 . C351 . H3513 . 111.4 no
H3511 . C351 . H3513 . 110.8 no
H3512 . C351 . H3513 . 109.1 no
C210 . C200 . C220 . 114.13(7) yes
C210 . C200 . O60 . 116.45(7) yes
C220 . C200 . O60 . 116.42(7) yes
C210 . C200 . H2001 . 100.5 no
C220 . C200 . H2001 . 102.2 no
O60 . C200 . H2001 . 103.8 no
C211 . C201 . C221 . 114.11(7) yes
C211 . C201 . O61 . 116.51(7) yes
C221 . C201 . O61 . 116.35(7) yes
C211 . C201 . H2011 . 101.1 no
C221 . C201 . H2011 . 104.8 no
O61 . C201 . H2011 . 100.7 no
C200 . C210 . H2101 . 114.1 no
C200 . C210 . H2102 . 105.1 no
H2101 . C210 . H2102 . 109.8 no
C200 . C210 . H2103 . 108.3 no
H2101 . C210 . H2103 . 109.9 no
H2102 . C210 . H2103 . 109.4 no
C201 . C211 . H2111 . 109.8 no
C201 . C211 . H2112 . 111.6 no
H2111 . C211 . H2112 . 109.1 no
C201 . C211 . H2113 . 106.1 no
H2111 . C211 . H2113 . 111.0 no
H2112 . C211 . H2113 . 109.1 no
C200 . C220 . H2201 . 106.4 no
C200 . C220 . H2202 . 107.3 no
H2201 . C220 . H2202 . 109.5 no
C200 . C220 . H2203 . 112.6 no
H2201 . C220 . H2203 . 110.2 no
H2202 . C220 . H2203 . 110.5 no
C201 . C221 . H2211 . 111.2 no
C201 . C221 . H2212 . 107.9 no
H2211 . C221 . H2212 . 110.2 no
C201 . C221 . H2213 . 107.2 no
H2211 . C221 . H2213 . 109.8 no
H2212 . C221 . H2213 . 110.5 no
C200 . O60 . H601 . 116.1 no
C201 . O61 . H611 . 134.2 no
C340 . C330 . C350 . 112.40(7) yes
C340 . C330 . O11 . 111.3(7) yes
C350 . C330 . O11 . 106.9(6) yes
C340 . C330 . H3301 . 110.2 no
C350 . C330 . H3301 . 108.8 no
O11 . C330 . H3301 . 107.0 no
C341 . C331 . C351 . 112.41(7) yes
C341 . C331 . O11 . 106.9(7) yes
C351 . C331 . O11 . 113.2(8) yes
C341 . C331 . H3311 . 108.6 no
C351 . C331 . H3311 . 109.5 no
O11 . C331 . H3311 . 105.9 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
C10 . Cu1 2_776 2.813(3) yes
C10 . C11 . 1.537(4) yes
C10 . O1 . 1.246(3) yes
C10 . O2 . 1.269(3) yes
C11 . C12 . 1.536(4) yes
C11 . C13 . 1.532(4) yes
C11 . C14 . 1.529(4) yes
C12 . H121 . 0.949 no
C12 . H122 . 0.964 no
C12 . H123 . 0.945 no
C13 . H131 . 0.956 no
C13 . H132 . 0.958 no
C13 . H133 . 0.967 no
C14 . H141 . 0.966 no
C14 . H142 . 0.947 no
C14 . H143 . 0.971 no
C15 . Cu1 2_776 2.826(2) yes
C15 . C16 . 1.531(3) yes
C15 . O3 . 1.257(3) yes
C15 . O4 . 1.263(3) yes
C15 . Cu1 . 2.853(2) yes
C16 . C190 . 1.528(5) yes
C16 . C180 . 1.502(4) yes
C16 . C170 . 1.516(4) yes
C16 . C191 . 1.503(5) yes
C16 . C181 . 1.522(5) yes
C16 . C171 . 1.504(5) yes
C23 . Cu2 2_665 2.846(3) yes
C23 . C24 . 1.527(4) yes
C23 . O7 . 1.252(3) yes
C23 . O8 . 1.248(3) yes
C23 . Cu2 . 2.840(3) yes
C24 . C25 . 1.535(5) yes
C24 . C26 . 1.523(4) yes
C24 . C27 . 1.527(4) yes
C25 . H251 . 0.975 no
C25 . H252 . 0.972 no
C25 . H253 . 0.975 no
C26 . H261 . 0.956 no
C26 . H262 . 0.960 no
C26 . H263 . 0.970 no
C27 . H271 . 0.949 no
C27 . H272 . 0.955 no
C27 . H273 . 0.944 no
C28 . Cu2 2_665 2.822(3) yes
C28 . C29 . 1.523(3) yes
C28 . O9 . 1.258(3) yes
C28 . O10 . 1.250(3) yes
C28 . Cu2 . 2.879(2) yes
C29 . C320 . 1.528(6) yes
C29 . C300 . 1.528(6) yes
C29 . C310 . 1.522(6) yes
C29 . C321 . 1.524(4) yes
C29 . C301 . 1.532(4) yes
C29 . C311 . 1.516(4) yes
O1 . Cu1 . 1.975(2) yes
O2 . Cu1 2_776 1.9985(19) yes
O3 . Cu1 . 1.957(2) yes
O4 . Cu1 2_776 1.957(2) yes
O5 . Cu1 . 2.1305(19) yes
O5 . H51 . 0.950 no
O5 . H52 . 0.950 no
O7 . Cu2 2_665 1.967(2) yes
O8 . Cu2 . 1.947(2) yes
O9 . Cu2 2_665 1.971(2) yes
O10 . Cu2 . 1.949(2) yes
O11 . Cu2 . 2.1466(19) yes
O11 . C330 . 1.460(9) yes
O11 . H111 . 0.950 no
O11 . Cu2 . 2.1466(19) yes
O11 . C331 . 1.365(11) yes
O11 . H111 . 0.950 no
Cu1 . Cu1 2_776 2.5857(7) yes
Cu2 . Cu2 2_665 2.5938(7) yes
C190 . H1901 . 0.976 no
C190 . H1902 . 0.970 no
C190 . H1903 . 0.943 no
C191 . H1911 . 0.963 no
C191 . H1912 . 0.960 no
C191 . H1913 . 0.981 no
C180 . H1801 . 0.967 no
C180 . H1802 . 0.981 no
C180 . H1803 . 0.968 no
C181 . H1811 . 0.976 no
C181 . H1812 . 0.957 no
C181 . H1813 . 0.962 no
C170 . H1701 . 0.952 no
C170 . H1702 . 0.974 no
C170 . H1703 . 0.946 no
C171 . H1711 . 0.953 no
C171 . H1712 . 0.957 no
C171 . H1713 . 0.969 no
C320 . H3201 . 0.957 no
C320 . H3202 . 0.961 no
C320 . H3203 . 0.958 no
C321 . H3211 . 0.950 no
C321 . H3212 . 0.949 no
C321 . H3213 . 0.963 no
C300 . H3001 . 1.060 no
C300 . H3002 . 1.059 no
C300 . H3003 . 1.065 no
C301 . H3011 . 0.971 no
C301 . H3012 . 0.999 no
C301 . H3013 . 0.972 no
C310 . H3101 . 0.958 no
C310 . H3102 . 0.961 no
C310 . H3103 . 0.959 no
C311 . H3111 . 0.973 no
C311 . H3112 . 0.967 no
C311 . H3113 . 0.963 no
C340 . C330 . 1.510(6) yes
C340 . H3401 . 0.961 no
C340 . H3402 . 0.963 no
C340 . H3403 . 0.969 no
C341 . C331 . 1.509(6) yes
C341 . H3411 . 0.972 no
C341 . H3412 . 0.957 no
C341 . H3413 . 0.964 no
C350 . C330 . 1.505(6) yes
C350 . H3501 . 0.956 no
C350 . H3502 . 0.947 no
C350 . H3503 . 0.970 no
C351 . C331 . 1.507(6) yes
C351 . H3511 . 0.970 no
C351 . H3512 . 0.960 no
C351 . H3513 . 0.958 no
C200 . C210 . 1.511(6) yes
C200 . C220 . 1.487(6) yes
C200 . O60 . 1.285(6) yes
C200 . H2001 . 0.983 no
C201 . C211 . 1.510(5) yes
C201 . C221 . 1.478(5) yes
C201 . O61 . 1.304(5) yes
C201 . H2011 . 0.982 no
C210 . H2101 . 0.956 no
C210 . H2102 . 0.950 no
C210 . H2103 . 0.953 no
C211 . H2111 . 0.956 no
C211 . H2112 . 0.965 no
C211 . H2113 . 0.955 no
C220 . H2201 . 0.959 no
C220 . H2202 . 0.968 no
C220 . H2203 . 0.967 no
C221 . H2211 . 0.972 no
C221 . H2212 . 0.970 no
C221 . H2213 . 0.967 no
O60 . H601 . 0.950 no
O61 . H611 . 0.950 no
C330 . H3301 . 0.973 no
C331 . H3311 . 0.976 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
C181 . H1813 . C320 2_675 152 0.96 2.39 3.269(9) yes
C170 . H1702 . C320 2_675 153 0.97 2.52 3.422(9) yes
C320 . H3201 . C181 2_675 129 0.96 2.58 3.269(9) yes
C310 . H3103 . O5 2_665 140 0.96 2.45 3.239(9) yes
C341 . H3403 . C340 . 134 0.80 0.97 1.625(9) yes
C341 . H3403 . C351 . 122 0.80 1.99 2.506(9) yes
C350 . H3511 . C340 . 126 0.73 2.00 2.506(9) yes
C350 . H3511 . C351 . 135 0.73 0.97 1.573(9) yes
C330 . H3311 . O10 . 132 0.97 2.55 3.277(9) yes
O11 . H111 . O60 . 167 0.95 1.75 2.682(9) yes
O11 . H111 . O61 . 179 0.95 1.79 2.743(9) yes
O60 . H601 . O5 . 178 0.95 1.87 2.817(9) yes
O61 . H611 . O5 . 179 0.95 2.22 3.172(9) yes
O5 . H51 . C310 2_665 141 0.95 2.44 3.239(9) yes
O5 . H52 . O7 2_665 122 0.95 2.26 2.882(9) yes
