#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014303.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_7014303
loop_
_publ_author_name
'Zheng, Yue-Qing'
'Cheng, De-Yi'
'Liu, Bin-Bin'
'Huang, Wen-Xiang'
_publ_section_title
;
 New Cu(II) complexes based on the hydroxo-bridged dinuclear
 [Cu(OH)2Cu] units: step-like di- and trimerizations of [Cu(OH)2Cu]
 units.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              277
_journal_page_last               286
_journal_paper_doi               10.1039/b916719f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C108 H124 Cu6 N12 O32'
_chemical_formula_weight         2483.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     PATTERSON
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.81(3)
_cell_angle_beta                 90.63(3)
_cell_angle_gamma                118.60(3)
_cell_formula_units_Z            2
_cell_length_a                   16.725(3)
_cell_length_b                   17.232(3)
_cell_length_c                   21.155(4)
_cell_measurement_reflns_used    41350
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.09
_cell_volume                     5342(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku,1998)'
_computing_data_reduction        'CrystalStructure Rigaku/MSC,2002)'
_computing_molecular_graphics    'SHELXTL (Johnson,1976)'
_computing_publication_material  SHELXTL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            50248
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4373
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2572
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.771
_refine_diff_density_min         -1.887
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       NONE
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1381
_refine_ls_number_reflns         23854
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.352
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0903P)²+2.6326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                18876
_reflns_number_total             23854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B916719F.TXT
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        5342.3(18)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014303
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.36706(3) 0.48500(3) 0.179812(18) 0.01446(10) Uani 1 1 d . . .
N1 N 0.23393(19) 0.4243(2) 0.19979(13) 0.0193(6) Uani 1 1 d . . .
C1 C 0.1786(2) 0.3366(3) 0.19910(18) 0.0261(8) Uani 1 1 d . . .
H1 H 0.2032 0.2986 0.1935 0.031 Uiso 1 1 calc R . .
C2 C 0.0852(3) 0.3011(3) 0.20647(18) 0.0310(9) Uani 1 1 d . . .
H2 H 0.0482 0.2400 0.2060 0.037 Uiso 1 1 calc R . .
C3 C 0.0483(3) 0.3565(3) 0.21441(19) 0.0354(10) Uani 1 1 d . . .
H3 H -0.0142 0.3335 0.2186 0.043 Uiso 1 1 calc R . .
C4 C 0.1048(3) 0.4469(3) 0.21609(18) 0.0287(9) Uani 1 1 d . . .
H4 H 0.0810 0.4855 0.2222 0.034 Uiso 1 1 calc R . .
C5 C 0.1979(2) 0.4797(3) 0.20856(15) 0.0207(7) Uani 1 1 d . . .
C6 C 0.2645(2) 0.5742(3) 0.20897(16) 0.0212(7) Uani 1 1 d . . .
C7 C 0.2452(3) 0.6420(3) 0.2262(2) 0.0337(10) Uani 1 1 d . . .
H7 H 0.1867 0.6289 0.2375 0.040 Uiso 1 1 calc R . .
C8 C 0.3124(4) 0.7279(3) 0.2266(3) 0.0485(14) Uani 1 1 d . . .
H8 H 0.3000 0.7737 0.2382 0.058 Uiso 1 1 calc R . .
C9 C 0.3993(3) 0.7462(3) 0.2096(3) 0.0472(13) Uani 1 1 d . . .
H9 H 0.4462 0.8043 0.2096 0.057 Uiso 1 1 calc R . .
C10 C 0.4146(3) 0.6757(3) 0.19248(19) 0.0279(8) Uani 1 1 d . . .
H10 H 0.4724 0.6876 0.1801 0.033 Uiso 1 1 calc R . .
N2 N 0.3497(2) 0.5914(2) 0.19313(13) 0.0192(6) Uani 1 1 d . . .
O1 O 0.37550(16) 0.38137(16) 0.15475(11) 0.0191(5) Uani 1 1 d . . .
HW11 H 0.3493 0.3324 0.1717 0.023 Uiso 1 1 d R . .
O2 O 0.47536(15) 0.53592(15) 0.12628(10) 0.0151(5) Uani 1 1 d . . .
HW21 H 0.5134 0.5886 0.1306 0.018 Uiso 1 1 d R . .
Cu2 Cu 0.49577(3) 0.43239(3) 0.124360(18) 0.01430(10) Uani 1 1 d . . .
N3 N 0.63215(19) 0.4942(2) 0.12075(12) 0.0171(6) Uani 1 1 d . . .
C11 C 0.6865(2) 0.5812(2) 0.11688(16) 0.0205(7) Uani 1 1 d . . .
H11 H 0.6603 0.6178 0.1134 0.025 Uiso 1 1 calc R . .
C12 C 0.7803(2) 0.6186(3) 0.11794(17) 0.0261(8) Uani 1 1 d . . .
H12 H 0.8165 0.6793 0.1151 0.031 Uiso 1 1 calc R . .
C13 C 0.8196(3) 0.5645(3) 0.12324(18) 0.0291(9) Uani 1 1 d . . .
H13 H 0.8826 0.5883 0.1241 0.035 Uiso 1 1 calc R . .
C14 C 0.7640(2) 0.4746(3) 0.12721(17) 0.0256(8) Uani 1 1 d . . .
H14 H 0.7892 0.4371 0.1306 0.031 Uiso 1 1 calc R . .
C15 C 0.6696(2) 0.4407(2) 0.12615(15) 0.0196(7) Uani 1 1 d . . .
C16 C 0.6042(3) 0.3466(2) 0.13017(16) 0.0210(7) Uani 1 1 d . . .
C17 C 0.6283(3) 0.2807(3) 0.13709(18) 0.0291(8) Uani 1 1 d . . .
H17 H 0.6892 0.2946 0.1407 0.035 Uiso 1 1 calc R . .
C18 C 0.5600(3) 0.1941(3) 0.1385(2) 0.0357(10) Uani 1 1 d . . .
H18 H 0.5749 0.1492 0.1440 0.043 Uiso 1 1 calc R . .
C19 C 0.4701(3) 0.1738(3) 0.13175(19) 0.0330(9) Uani 1 1 d . . .
H19 H 0.4239 0.1154 0.1312 0.040 Uiso 1 1 calc R . .
C20 C 0.4497(3) 0.2423(2) 0.12581(17) 0.0241(8) Uani 1 1 d . . .
H20 H 0.3891 0.2293 0.1216 0.029 Uiso 1 1 calc R . .
N4 N 0.5157(2) 0.3273(2) 0.12594(13) 0.0194(6) Uani 1 1 d . . .
O3 O 0.54088(15) 0.57925(15) -0.01676(10) 0.0147(4) Uani 1 1 d . . .
HW31 H 0.5737 0.6245 0.0036 0.018 Uiso 1 1 d R . .
O4 O 0.44498(17) 0.50642(17) 0.26982(11) 0.0234(5) Uani 1 1 d . . .
HW41 H 0.4217 0.4561 0.2846 0.028 Uiso 1 1 d R . .
HW42 H 0.4698 0.5519 0.2962 0.028 Uiso 1 1 d R . .
Cu3 Cu 0.42567(3) 0.51540(3) 0.024328(17) 0.01341(10) Uani 1 1 d . . .
N5 N 0.29239(19) 0.4409(2) 0.03645(13) 0.0183(6) Uani 1 1 d . . .
C21 C 0.2491(2) 0.3533(2) 0.03928(16) 0.0225(7) Uani 1 1 d . . .
H21 H 0.2831 0.3236 0.0390 0.027 Uiso 1 1 calc R . .
C22 C 0.1551(3) 0.3046(3) 0.04265(18) 0.0288(8) Uani 1 1 d . . .
H22 H 0.1264 0.2432 0.0437 0.035 Uiso 1 1 calc R . .
C23 C 0.1049(3) 0.3499(3) 0.04442(18) 0.0321(9) Uani 1 1 d . . .
H23 H 0.0419 0.3191 0.0470 0.039 Uiso 1 1 calc R . .
C24 C 0.1496(3) 0.4405(3) 0.04237(18) 0.0278(8) Uani 1 1 d . . .
H24 H 0.1171 0.4717 0.0436 0.033 Uiso 1 1 calc R . .
C25 C 0.2438(2) 0.4850(3) 0.03851(15) 0.0204(7) Uani 1 1 d . . .
C26 C 0.2987(2) 0.5816(3) 0.03657(16) 0.0212(7) Uani 1 1 d . . .
C27 C 0.2631(3) 0.6397(3) 0.04332(18) 0.0301(9) Uani 1 1 d . . .
H27 H 0.2010 0.6184 0.0484 0.036 Uiso 1 1 calc R . .
C28 C 0.3208(3) 0.7290(3) 0.0423(2) 0.0370(10) Uani 1 1 d . . .
H28 H 0.2982 0.7688 0.0471 0.044 Uiso 1 1 calc R . .
C29 C 0.4138(3) 0.7600(3) 0.03420(19) 0.0321(9) Uani 1 1 d . . .
H29 H 0.4539 0.8203 0.0337 0.039 Uiso 1 1 calc R . .
C30 C 0.4449(3) 0.6983(3) 0.02684(16) 0.0230(7) Uani 1 1 d . . .
H30 H 0.5065 0.7183 0.0208 0.028 Uiso 1 1 calc R . .
Cu4 Cu -0.17389(3) 0.42067(3) 0.32328(2) 0.02451(12) Uani 1 1 d . . .
N7 N -0.3086(2) 0.3385(2) 0.30577(16) 0.0296(7) Uani 1 1 d . . .
C31 C -0.3512(3) 0.2506(3) 0.3089(2) 0.0361(10) Uani 1 1 d . . .
H31 H -0.3169 0.2223 0.3161 0.043 Uiso 1 1 calc R . .
C32 C -0.4450(3) 0.2004(3) 0.3015(2) 0.0431(11) Uani 1 1 d . . .
H32 H -0.4730 0.1392 0.3033 0.052 Uiso 1 1 calc R . .
C33 C -0.4963(3) 0.2416(3) 0.2916(2) 0.0398(11) Uani 1 1 d . . .
H33 H -0.5594 0.2088 0.2871 0.048 Uiso 1 1 calc R . .
C34 C -0.4525(3) 0.3336(3) 0.28823(19) 0.0335(10) Uani 1 1 d . . .
H34 H -0.4858 0.3631 0.2812 0.040 Uiso 1 1 calc R . .
C35 C -0.3583(3) 0.3799(3) 0.29567(17) 0.0277(9) Uani 1 1 d . . .
C36 C -0.3049(3) 0.4769(3) 0.29421(16) 0.0256(8) Uani 1 1 d . . .
C37 C -0.3425(3) 0.5317(3) 0.28184(17) 0.0313(9) Uani 1 1 d . . .
H37 H -0.4050 0.5076 0.2745 0.038 Uiso 1 1 calc R . .
C38 C -0.2864(3) 0.6216(3) 0.28059(19) 0.0349(10) Uani 1 1 d . . .
H38 H -0.3105 0.6589 0.2722 0.042 Uiso 1 1 calc R . .
C39 C -0.1939(3) 0.6558(3) 0.29198(18) 0.0325(9) Uani 1 1 d . . .
H39 H -0.1546 0.7162 0.2906 0.039 Uiso 1 1 calc R . .
C40 C -0.1604(3) 0.5984(3) 0.30556(17) 0.0272(8) Uani 1 1 d . . .
H40 H -0.0982 0.6216 0.3142 0.033 Uiso 1 1 calc R . .
N8 N -0.2145(2) 0.5107(2) 0.30671(14) 0.0236(7) Uani 1 1 d . . .
O5 O -0.14410(17) 0.33079(18) 0.34771(13) 0.0271(6) Uani 1 1 d . . .
HW51 H -0.1908 0.2855 0.3606 0.033 Uiso 1 1 d R . .
O6 O -0.05358(16) 0.50036(17) 0.36772(12) 0.0210(5) Uani 1 1 d . . .
HW61 H -0.0285 0.5408 0.3455 0.025 Uiso 1 1 d R . .
Cu5 Cu -0.01897(3) 0.40638(3) 0.37400(2) 0.02111(11) Uani 1 1 d . . .
N9 N 0.11714(19) 0.4816(2) 0.37911(14) 0.0208(6) Uani 1 1 d . . .
C41 C 0.1632(2) 0.5691(3) 0.38257(17) 0.0237(7) Uani 1 1 d . . .
H41 H 0.1308 0.6003 0.3853 0.028 Uiso 1 1 calc R . .
C42 C 0.2574(2) 0.6165(3) 0.38226(18) 0.0252(8) Uani 1 1 d . . .
H42 H 0.2875 0.6781 0.3842 0.030 Uiso 1 1 calc R . .
C43 C 0.3059(2) 0.5696(3) 0.37902(17) 0.0257(8) Uani 1 1 d . . .
H43 H 0.3692 0.5994 0.3790 0.031 Uiso 1 1 calc R . .
C44 C 0.2585(2) 0.4781(3) 0.37577(17) 0.0238(8) Uani 1 1 d . . .
H44 H 0.2897 0.4455 0.3739 0.029 Uiso 1 1 calc R . .
C45 C 0.1640(2) 0.4352(2) 0.37530(16) 0.0194(7) Uani 1 1 d . . .
C46 C 0.1065(2) 0.3378(2) 0.36945(17) 0.0213(7) Uani 1 1 d . . .
C47 C 0.1412(3) 0.2795(3) 0.36155(18) 0.0258(8) Uani 1 1 d . . .
H47 H 0.2038 0.3003 0.3628 0.031 Uiso 1 1 calc R . .
C48 C 0.0815(3) 0.1899(3) 0.35180(19) 0.0298(9) Uani 1 1 d . . .
H48 H 0.1037 0.1500 0.3453 0.036 Uiso 1 1 calc R . .
C49 C -0.0115(3) 0.1601(3) 0.3518(2) 0.0311(9) Uani 1 1 d . . .
H49 H -0.0528 0.1002 0.3453 0.037 Uiso 1 1 calc R . .
C50 C -0.0413(3) 0.2223(3) 0.3618(2) 0.0302(9) Uani 1 1 d . . .
H50 H -0.1037 0.2027 0.3630 0.036 Uiso 1 1 calc R . .
N10 N 0.0160(2) 0.3094(2) 0.36977(15) 0.0224(6) Uani 1 1 d . . .
O7 O 0.04724(15) 0.58004(16) 0.51739(11) 0.0189(5) Uani 1 1 d . . .
HW71 H 0.0884 0.6296 0.5056 0.023 Uiso 1 1 d R . .
O8 O -0.1024(2) 0.4365(2) 0.23496(14) 0.0366(7) Uani 1 1 d . . .
HW81 H -0.0766 0.4845 0.2195 0.044 Uiso 1 1 d R . .
HW82 H -0.1224 0.3994 0.2026 0.044 Uiso 1 1 d R . .
Cu6 Cu -0.07172(3) 0.51896(3) 0.47241(2) 0.01716(10) Uani 1 1 d . . .
N11 N -0.20981(19) 0.45464(19) 0.46567(14) 0.0188(6) Uani 1 1 d . . .
C51 C -0.2639(2) 0.3678(2) 0.46563(18) 0.0226(7) Uani 1 1 d . . .
H51 H -0.2377 0.3313 0.4703 0.027 Uiso 1 1 calc R . .
C52 C -0.3588(2) 0.3289(2) 0.45883(18) 0.0246(8) Uani 1 1 d . . .
H52 H -0.3952 0.2678 0.4589 0.030 Uiso 1 1 calc R . .
C53 C -0.3972(2) 0.3836(3) 0.45203(17) 0.0228(7) Uani 1 1 d . . .
H53 H -0.4600 0.3596 0.4465 0.027 Uiso 1 1 calc R . .
C54 C -0.3413(2) 0.4745(2) 0.45357(16) 0.0194(7) Uani 1 1 d . . .
H54 H -0.3661 0.5123 0.4499 0.023 Uiso 1 1 calc R . .
C55 C -0.2472(2) 0.5083(2) 0.46067(15) 0.0168(7) Uani 1 1 d . . .
C56 C -0.1816(2) 0.6031(2) 0.46248(16) 0.0174(7) Uani 1 1 d . . .
C57 C -0.2066(2) 0.6690(2) 0.45951(19) 0.0252(8) Uani 1 1 d . . .
H57 H -0.2678 0.6544 0.4572 0.030 Uiso 1 1 calc R . .
N6 N 0.3885(2) 0.6109(2) 0.02814(12) 0.0177(6) Uani 1 1 d . . .
C58 C -0.1396(3) 0.7561(3) 0.4600(2) 0.0308(9) Uani 1 1 d . . .
H58 H -0.1553 0.8009 0.4577 0.037 Uiso 1 1 calc R . .
C59 C -0.0488(3) 0.7767(2) 0.46391(19) 0.0261(8) Uani 1 1 d . . .
H59 H -0.0027 0.8352 0.4645 0.031 Uiso 1 1 calc R . .
C60 C -0.0285(2) 0.7080(2) 0.46698(18) 0.0222(7) Uani 1 1 d . . .
H60 H 0.0324 0.7214 0.4692 0.027 Uiso 1 1 calc R . .
N12 N -0.09281(19) 0.62309(19) 0.46693(14) 0.0182(6) Uani 1 1 d . . .
O9 O 0.05732(18) 0.65339(19) 0.30014(14) 0.0312(6) Uani 1 1 d . . .
O10 O 0.0036(2) 0.6030(2) 0.20163(16) 0.0441(8) Uani 1 1 d . . .
C61 C 0.0502(3) 0.6640(3) 0.2423(2) 0.0308(9) Uani 1 1 d . . .
C62 C 0.1004(3) 0.7592(3) 0.2205(2) 0.0331(9) Uani 1 1 d . . .
H62A H 0.1566 0.7930 0.2456 0.040 Uiso 1 1 calc R . .
H62B H 0.1159 0.7577 0.1765 0.040 Uiso 1 1 calc R . .
C63 C 0.0417(3) 0.8042(3) 0.2272(2) 0.0310(9) Uani 1 1 d . . .
C64 C 0.0324(3) 0.8382(3) 0.2852(2) 0.0373(10) Uani 1 1 d . . .
H64A H 0.0627 0.8340 0.3209 0.045 Uiso 1 1 calc R . .
C65 C -0.0221(3) 0.8789(3) 0.2908(3) 0.0430(11) Uani 1 1 d . . .
H65A H -0.0280 0.9013 0.3304 0.052 Uiso 1 1 calc R . .
C66 C -0.0668(3) 0.8866(3) 0.2393(3) 0.0457(12) Uani 1 1 d . . .
H66A H -0.1028 0.9140 0.2435 0.055 Uiso 1 1 calc R . .
C67 C -0.0581(3) 0.8526(3) 0.1798(3) 0.0455(12) Uani 1 1 d . . .
H67A H -0.0881 0.8576 0.1443 0.055 Uiso 1 1 calc R . .
C68 C -0.0039(3) 0.8110(3) 0.1741(2) 0.0362(10) Uani 1 1 d . . .
H68A H 0.0016 0.7879 0.1348 0.043 Uiso 1 1 calc R . .
O11 O 0.5458(2) 0.59936(18) 0.43509(12) 0.0303(6) Uani 1 1 d . . .
O12 O 0.53227(17) 0.65801(17) 0.34636(11) 0.0247(5) Uani 1 1 d . . .
C69 C 0.5650(2) 0.6645(2) 0.40103(16) 0.0201(7) Uani 1 1 d . . .
C70 C 0.6319(3) 0.7564(3) 0.42988(19) 0.0272(8) Uani 1 1 d . . .
H70A H 0.6753 0.7511 0.4578 0.033 Uiso 1 1 calc R . .
H70B H 0.6656 0.7931 0.3961 0.033 Uiso 1 1 calc R . .
C71 C 0.5885(3) 0.8025(3) 0.46678(17) 0.0472(12) Uiso 1 1 d G . .
C72 C 0.5297(3) 0.8281(3) 0.43921(15) 0.0728(18) Uiso 1 1 d G . .
H72A H 0.5117 0.8129 0.3967 0.087 Uiso 1 1 calc R . .
C73 C 0.4977(3) 0.8764(3) 0.4752(2) 0.084(2) Uiso 1 1 d G . .
H73A H 0.4583 0.8936 0.4568 0.101 Uiso 1 1 calc R . .
C74 C 0.5246(4) 0.8991(3) 0.5388(2) 0.086(2) Uiso 1 1 d G . .
H74A H 0.5032 0.9314 0.5630 0.103 Uiso 1 1 calc R . .
C75 C 0.5835(4) 0.8735(3) 0.56641(15) 0.112(3) Uiso 1 1 d G . .
H75A H 0.6015 0.8887 0.6090 0.134 Uiso 1 1 calc R . .
C76 C 0.6154(3) 0.8252(3) 0.53038(18) 0.0745(18) Uiso 1 1 d G . .
H76A H 0.6548 0.8081 0.5488 0.089 Uiso 1 1 calc R . .
O13 O 0.61634(16) 0.72307(16) 0.14127(11) 0.0215(5) Uani 1 1 d . . .
O14 O 0.65913(17) 0.74097(17) 0.04109(12) 0.0241(5) Uani 1 1 d . . .
C77 C 0.6629(2) 0.7698(2) 0.09743(16) 0.0177(7) Uani 1 1 d . . .
C78 C 0.7246(2) 0.8688(2) 0.11265(17) 0.0204(7) Uani 1 1 d . . .
H78A H 0.7459 0.8794 0.1567 0.025 Uiso 1 1 calc R . .
H78B H 0.7772 0.8904 0.0863 0.025 Uiso 1 1 calc R . .
C79 C 0.6715(2) 0.9167(2) 0.10040(16) 0.0199(7) Uani 1 1 d . . .
C80 C 0.6629(3) 0.9407(3) 0.03919(18) 0.0274(8) Uani 1 1 d . . .
H80A H 0.6931 0.9298 0.0062 0.033 Uiso 1 1 calc R . .
C81 C 0.6093(3) 0.9806(3) 0.02767(19) 0.0336(9) Uani 1 1 d . . .
H81A H 0.6039 0.9960 -0.0130 0.040 Uiso 1 1 calc R . .
C82 C 0.5639(3) 0.9976(3) 0.0764(2) 0.0326(9) Uani 1 1 d . . .
H82A H 0.5276 1.0236 0.0685 0.039 Uiso 1 1 calc R . .
C83 C 0.5733(3) 0.9753(3) 0.1374(2) 0.0315(9) Uani 1 1 d . . .
H83A H 0.5438 0.9874 0.1704 0.038 Uiso 1 1 calc R . .
C84 C 0.6269(3) 0.9349(3) 0.14929(18) 0.0253(8) Uani 1 1 d . . .
H84A H 0.6327 0.9202 0.1902 0.030 Uiso 1 1 calc R . .
O15 O 0.9076(3) 0.3357(3) 0.0619(2) 0.0724(12) Uani 1 1 d . . .
O16 O 0.8302(2) 0.3019(2) 0.14663(15) 0.0451(8) Uani 1 1 d . . .
C85 C 0.8497(3) 0.2787(4) 0.0979(2) 0.0449(12) Uani 1 1 d . . .
C86 C 0.8035(3) 0.1806(4) 0.0767(3) 0.0604(17) Uani 1 1 d . . .
H86A H 0.7526 0.1487 0.1035 0.072 Uiso 1 1 calc R . .
H86B H 0.7792 0.1731 0.0336 0.072 Uiso 1 1 calc R . .
C87 C 0.8662(3) 0.1401(3) 0.0791(3) 0.0433(12) Uani 1 1 d . . .
C88 C 0.8811(3) 0.1083(3) 0.1347(3) 0.0550(15) Uani 1 1 d . . .
H88A H 0.8516 0.1114 0.1710 0.066 Uiso 1 1 calc R . .
C89 C 0.9393(4) 0.0717(3) 0.1369(3) 0.0546(14) Uani 1 1 d . . .
H89A H 0.9496 0.0517 0.1745 0.066 Uiso 1 1 calc R . .
C90 C 0.9813(3) 0.0654(3) 0.0831(3) 0.0535(14) Uani 1 1 d . . .
H90A H 1.0210 0.0419 0.0843 0.064 Uiso 1 1 calc R . .
C91 C 0.9647(3) 0.0939(3) 0.0280(3) 0.0476(13) Uani 1 1 d . . .
H91A H 0.9916 0.0875 -0.0088 0.057 Uiso 1 1 calc R . .
C92 C 0.9087(3) 0.1320(3) 0.0258(3) 0.0442(11) Uani 1 1 d . . .
H92A H 0.8995 0.1524 -0.0120 0.053 Uiso 1 1 calc R . .
O17 O 0.75674(19) 0.18808(18) 0.41596(14) 0.0302(6) Uani 1 1 d . . .
O18 O 0.82046(17) 0.24466(17) 0.51174(13) 0.0253(6) Uani 1 1 d . . .
C93 C 0.7686(2) 0.1808(2) 0.4737(2) 0.0255(8) Uani 1 1 d . . .
C94 C 0.7168(3) 0.0884(2) 0.4993(2) 0.0291(9) Uani 1 1 d . . .
H94A H 0.6885 0.0923 0.5382 0.035 Uiso 1 1 calc R . .
H94B H 0.6688 0.0495 0.4688 0.035 Uiso 1 1 calc R . .
C95 C 0.7784(3) 0.0488(2) 0.5120(2) 0.0272(8) Uani 1 1 d . . .
C96 C 0.7991(3) 0.0371(3) 0.5730(2) 0.0325(9) Uani 1 1 d . . .
H96A H 0.7779 0.0571 0.6071 0.039 Uiso 1 1 calc R . .
C97 C 0.8513(3) -0.0045(3) 0.5839(2) 0.0363(10) Uani 1 1 d . . .
H97A H 0.8632 -0.0134 0.6252 0.044 Uiso 1 1 calc R . .
C98 C 0.8856(3) -0.0326(3) 0.5339(2) 0.0352(10) Uani 1 1 d . . .
H98A H 0.9214 -0.0594 0.5413 0.042 Uiso 1 1 calc R . .
C99 C 0.8655(3) -0.0200(3) 0.4722(2) 0.0322(9) Uani 1 1 d . . .
H99A H 0.8882 -0.0385 0.4381 0.039 Uiso 1 1 calc R . .
C100 C 0.8123(3) 0.0196(3) 0.4616(2) 0.0289(8) Uani 1 1 d . . .
H10A H 0.7989 0.0269 0.4203 0.035 Uiso 1 1 calc R . .
O19 O 0.2664(2) 0.1796(2) 0.28549(14) 0.0405(7) Uani 1 1 d . . .
O20 O 0.2650(2) 0.20658(18) 0.18348(13) 0.0318(6) Uani 1 1 d . . .
C101 C 0.2414(3) 0.1556(2) 0.22899(18) 0.0253(8) Uani 1 1 d . . .
C102 C 0.1784(3) 0.0575(3) 0.2127(2) 0.0285(8) Uani 1 1 d . . .
H10B H 0.1434 0.0304 0.2492 0.034 Uiso 1 1 calc R . .
H10C H 0.1361 0.0504 0.1784 0.034 Uiso 1 1 calc R . .
C103 C 0.2326(2) 0.0120(2) 0.19345(18) 0.0239(8) Uani 1 1 d . . .
C104 C 0.2231(3) -0.0254(3) 0.13195(19) 0.0289(8) Uani 1 1 d . . .
H10D H 0.1838 -0.0212 0.1026 0.035 Uiso 1 1 calc R . .
C105 C 0.2721(3) -0.0691(3) 0.1141(2) 0.0399(11) Uani 1 1 d . . .
H10E H 0.2641 -0.0950 0.0733 0.048 Uiso 1 1 calc R . .
C106 C 0.3316(3) -0.0739(3) 0.1564(3) 0.0427(11) Uani 1 1 d . . .
H10F H 0.3644 -0.1026 0.1440 0.051 Uiso 1 1 calc R . .
C107 C 0.3436(3) -0.0363(3) 0.2176(2) 0.0410(11) Uani 1 1 d . . .
H10G H 0.3851 -0.0388 0.2460 0.049 Uiso 1 1 calc R . .
C108 C 0.2932(3) 0.0053(3) 0.2363(2) 0.0320(9) Uani 1 1 d . . .
H10H H 0.2999 0.0289 0.2777 0.038 Uiso 1 1 calc R . .
O21 O 0.7825(2) 0.21702(19) 0.63919(15) 0.0359(7) Uani 1 1 d . . .
H211 H 0.8294 0.2575 0.6610 0.043 Uiso 1 1 d R . .
H212 H 0.7790 0.2154 0.5976 0.043 Uiso 1 1 d R . .
O22 O 0.36182(19) 0.34990(18) 0.32219(12) 0.0284(6) Uani 1 1 d . . .
H221 H 0.3326 0.2961 0.3040 0.034 Uiso 1 1 d R . .
H222 H 0.3801 0.3666 0.3621 0.034 Uiso 1 1 d R . .
O23 O 0.58292(19) 0.58100(19) 0.55794(12) 0.0294(6) Uani 1 1 d . . .
H231 H 0.5711 0.5939 0.5204 0.035 Uiso 1 1 d R . .
H232 H 0.5420 0.5266 0.5624 0.035 Uiso 1 1 d R . .
O24 O 0.7909(2) 0.9553(2) 0.30103(16) 0.0465(8) Uani 1 1 d . . .
H241 H 0.7482 0.9008 0.2908 0.056 Uiso 1 1 d R . .
H242 H 0.7704 0.9930 0.3016 0.056 Uiso 1 1 d R . .
O25 O 0.2118(2) 0.1422(2) 0.05142(14) 0.0377(7) Uani 1 1 d . . .
H251 H 0.2490 0.1750 0.0234 0.045 Uiso 1 1 d R . .
H252 H 0.2202 0.1630 0.0912 0.045 Uiso 1 1 d R . .
O26 O 0.7061(2) 0.0656(2) 0.31508(18) 0.0526(9) Uani 1 1 d . . .
H261 H 0.7285 0.1014 0.2841 0.063 Uiso 1 1 d R . .
H262 H 0.7193 0.0993 0.3498 0.063 Uiso 1 1 d R . .
O27 O 0.8103(3) 0.2066(2) 0.24866(19) 0.0579(10) Uani 1 1 d . . .
H271 H 0.8090 0.2223 0.2101 0.070 Uiso 1 1 d R . .
H272 H 0.8270 0.2538 0.2745 0.070 Uiso 1 1 d R . .
O28 O 0.6290(3) 0.7923(2) 0.26689(14) 0.0568(11) Uani 1 1 d U . .
H281 H 0.6481 0.7650 0.2398 0.068 Uiso 1 1 d R . .
H282 H 0.5971 0.7477 0.2901 0.068 Uiso 1 1 d R . .
O29 O 0.0080(4) 0.5170(4) 0.0860(3) 0.105(2) Uani 1 1 d . . .
H291 H -0.0309 0.4637 0.0707 0.126 Uiso 1 1 d R . .
H292 H -0.0236 0.5292 0.1140 0.126 Uiso 1 1 d R . .
O30 O 0.6010(4) 0.0756(4) 0.6407(3) 0.112(2) Uani 1 1 d . . .
H301 H 0.6571 0.1194 0.6398 0.134 Uiso 1 1 d R . .
H302 H 0.5567 0.0781 0.6613 0.134 Uiso 1 1 d R . .
O31 O 0.9090(4) 0.3001(3) 0.9350(2) 0.0839(14) Uani 1 1 d . . .
H311 H 0.9087 0.3107 0.9741 0.101 Uiso 1 1 d R . .
H312 H 0.9348 0.3562 0.9284 0.101 Uiso 1 1 d R . .
O32 O 0.5348(3) 0.9234(5) 0.2950(2) 0.137(3) Uani 1 1 d U . .
H321 H 0.5863 0.9714 0.3019 0.165 Uiso 1 1 d R . .
H322 H 0.5609 0.8901 0.2876 0.165 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 79.15(10) . . ?
O1 Cu1 N2 171.40(11) . . ?
O2 Cu1 N2 99.04(11) . . ?
O1 Cu1 N1 97.58(12) . . ?
O2 Cu1 N1 157.35(11) . . ?
N2 Cu1 N1 80.83(12) . . ?
O1 Cu1 O4 92.92(11) . . ?
O2 Cu1 O4 95.52(9) . . ?
N2 Cu1 O4 95.63(11) . . ?
N1 Cu1 O4 107.07(11) . . ?
O1 Cu1 Cu2 39.44(7) . . ?
O2 Cu1 Cu2 41.74(7) . . ?
N2 Cu1 Cu2 140.41(9) . . ?
N1 Cu1 Cu2 136.61(9) . . ?
O4 Cu1 Cu2 85.58(7) . . ?
C1 N1 C5 119.0(3) . . ?
C1 N1 Cu1 126.2(2) . . ?
C5 N1 Cu1 114.5(2) . . ?
N1 C1 C2 121.7(4) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.2(4) . . ?
N1 C5 C6 114.6(3) . . ?
C4 C5 C6 124.3(3) . . ?
N2 C6 C7 121.3(4) . . ?
N2 C6 C5 114.6(3) . . ?
C7 C6 C5 124.1(3) . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 119.3(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 118.4(4) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 122.6(4) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 N2 C6 118.6(3) . . ?
C10 N2 Cu1 126.1(2) . . ?
C6 N2 Cu1 115.1(2) . . ?
Cu2 O1 Cu1 101.02(11) . . ?
Cu2 O1 HW11 124.4 . . ?
Cu1 O1 HW11 126.0 . . ?
Cu2 O2 Cu1 96.01(10) . . ?
Cu2 O2 Cu3 95.16(9) . . ?
Cu1 O2 Cu3 108.06(10) . . ?
Cu2 O2 HW21 128.3 . . ?
Cu1 O2 HW21 121.1 . . ?
Cu3 O2 HW21 104.6 . . ?
O1 Cu2 O2 79.74(10) . . ?
O1 Cu2 N4 99.14(11) . . ?
O2 Cu2 N4 177.82(10) . . ?
O1 Cu2 N3 162.45(11) . . ?
O2 Cu2 N3 99.47(11) . . ?
N4 Cu2 N3 81.01(12) . . ?
O1 Cu2 O3 98.36(10) . 2_665 ?
O2 Cu2 O3 84.47(9) . 2_665 ?
N4 Cu2 O3 97.56(10) . 2_665 ?
N3 Cu2 O3 99.02(10) . 2_665 ?
O1 Cu2 Cu1 39.54(7) . . ?
O2 Cu2 Cu1 42.25(7) . . ?
N4 Cu2 Cu1 136.18(8) . . ?
N3 Cu2 Cu1 132.84(8) . . ?
O3 Cu2 Cu1 101.87(6) 2_665 . ?
C11 N3 C15 119.3(3) . . ?
C11 N3 Cu2 126.3(2) . . ?
C15 N3 Cu2 114.3(2) . . ?
N3 C11 C12 122.3(3) . . ?
N3 C11 H11 118.9 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 119.0(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C12 C13 C14 119.1(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 121.0(3) . . ?
N3 C15 C16 115.0(3) . . ?
C14 C15 C16 124.0(3) . . ?
N4 C16 C17 121.1(4) . . ?
N4 C16 C15 114.6(3) . . ?
C17 C16 C15 124.3(3) . . ?
C18 C17 C16 118.8(4) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 118.7(4) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
N4 C20 C19 121.5(4) . . ?
N4 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 N4 C16 119.6(3) . . ?
C20 N4 Cu2 125.6(2) . . ?
C16 N4 Cu2 114.7(2) . . ?
Cu3 O3 Cu3 98.75(11) . 2_665 ?
Cu3 O3 Cu2 105.95(10) . 2_665 ?
Cu3 O3 Cu2 93.11(9) 2_665 2_665 ?
Cu3 O3 HW31 110.1 . . ?
Cu3 O3 HW31 119.4 2_665 . ?
Cu2 O3 HW31 125.5 2_665 . ?
Cu1 O4 HW41 104.2 . . ?
Cu1 O4 HW42 130.4 . . ?
HW41 O4 HW42 117.7 . . ?
O3 Cu3 O3 81.25(11) . 2_665 ?
O3 Cu3 N5 160.85(11) . . ?
O3 Cu3 N5 98.59(11) 2_665 . ?
O3 Cu3 N6 98.65(11) . . ?
O3 Cu3 N6 177.39(10) 2_665 . ?
N5 Cu3 N6 80.65(12) . . ?
O3 Cu3 O2 100.36(9) . . ?
O3 Cu3 O2 86.61(9) 2_665 . ?
N5 Cu3 O2 98.74(10) . . ?
N6 Cu3 O2 95.96(10) . . ?
O3 Cu3 Cu3 40.85(7) . 2_665 ?
O3 Cu3 Cu3 40.40(7) 2_665 2_665 ?
N5 Cu3 Cu3 135.92(9) . 2_665 ?
N6 Cu3 Cu3 139.43(9) . 2_665 ?
O2 Cu3 Cu3 94.52(6) . 2_665 ?
C21 N5 C25 119.2(3) . . ?
C21 N5 Cu3 125.4(2) . . ?
C25 N5 Cu3 115.3(2) . . ?
N5 C21 C22 122.5(4) . . ?
N5 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C21 C22 C23 118.3(4) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 119.3(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
N5 C25 C24 121.3(4) . . ?
N5 C25 C26 114.6(3) . . ?
C24 C25 C26 124.1(3) . . ?
N6 C26 C27 121.7(4) . . ?
N6 C26 C25 114.6(3) . . ?
C27 C26 C25 123.8(3) . . ?
C28 C27 C26 119.0(4) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 119.8(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 118.4(4) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
N6 C30 C29 121.9(4) . . ?
N6 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
O5 Cu4 O6 81.87(11) . . ?
O5 Cu4 N8 173.18(12) . . ?
O6 Cu4 N8 99.27(12) . . ?
O5 Cu4 N7 96.35(13) . . ?
O6 Cu4 N7 162.39(12) . . ?
N8 Cu4 N7 80.51(14) . . ?
O5 Cu4 O8 91.56(12) . . ?
O6 Cu4 O8 88.46(11) . . ?
N8 Cu4 O8 95.19(12) . . ?
N7 Cu4 O8 109.14(13) . . ?
O5 Cu4 Cu5 40.59(8) . . ?
O6 Cu4 Cu5 42.43(7) . . ?
N8 Cu4 Cu5 141.51(10) . . ?
N7 Cu4 Cu5 136.64(11) . . ?
O8 Cu4 Cu5 82.49(8) . . ?
C31 N7 C35 119.3(4) . . ?
C31 N7 Cu4 125.9(3) . . ?
C35 N7 Cu4 114.6(3) . . ?
N7 C31 C32 121.8(4) . . ?
N7 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C33 C32 C31 119.5(5) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 119.2(4) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 118.4(4) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
N7 C35 C34 121.8(4) . . ?
N7 C35 C36 115.0(3) . . ?
C34 C35 C36 123.3(4) . . ?
N8 C36 C37 121.2(4) . . ?
N8 C36 C35 114.7(3) . . ?
C37 C36 C35 124.1(4) . . ?
C38 C37 C36 119.5(4) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 119.2(4) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C38 C39 C40 118.8(4) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
N8 C40 C39 122.3(4) . . ?
N8 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
C40 N8 C36 118.8(3) . . ?
C40 N8 Cu4 126.0(3) . . ?
C36 N8 Cu4 115.1(3) . . ?
Cu5 O5 Cu4 98.51(13) . . ?
Cu5 O5 HW51 138.3 . . ?
Cu4 O5 HW51 111.7 . . ?
Cu5 O6 Cu4 94.39(11) . . ?
Cu5 O6 Cu6 97.25(11) . . ?
Cu4 O6 Cu6 110.55(11) . . ?
Cu5 O6 HW61 122.9 . . ?
Cu4 O6 HW61 105.1 . . ?
Cu6 O6 HW61 123.1 . . ?
O5 Cu5 O6 82.92(11) . . ?
O5 Cu5 N9 165.98(12) . . ?
O6 Cu5 N9 99.24(11) . . ?
O5 Cu5 N10 95.29(12) . . ?
O6 Cu5 N10 173.61(11) . . ?
N9 Cu5 N10 81.02(12) . . ?
O5 Cu5 O7 95.68(11) . 2_566 ?
O6 Cu5 O7 82.50(9) . 2_566 ?
N9 Cu5 O7 98.34(11) . 2_566 ?
N10 Cu5 O7 103.81(11) . 2_566 ?
O5 Cu5 Cu4 40.90(8) . . ?
O6 Cu5 Cu4 43.18(8) . . ?
N9 Cu5 Cu4 136.71(9) . . ?
N10 Cu5 Cu4 133.62(9) . . ?
O7 Cu5 Cu4 96.58(6) 2_566 . ?
C41 N9 C45 118.8(3) . . ?
C41 N9 Cu5 126.5(2) . . ?
C45 N9 Cu5 114.6(2) . . ?
N9 C41 C42 123.2(3) . . ?
N9 C41 H41 118.4 . . ?
C42 C41 H41 118.4 . . ?
C41 C42 C43 118.3(4) . . ?
C41 C42 H42 120.9 . . ?
C43 C42 H42 120.9 . . ?
C44 C43 C42 119.1(3) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C43 C44 C45 119.3(3) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
N9 C45 C44 121.3(3) . . ?
N9 C45 C46 114.9(3) . . ?
C44 C45 C46 123.8(3) . . ?
N10 C46 C47 121.8(4) . . ?
N10 C46 C45 114.6(3) . . ?
C47 C46 C45 123.6(3) . . ?
C48 C47 C46 119.1(4) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 C49 119.5(4) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C48 C49 C50 118.2(4) . . ?
C48 C49 H49 120.9 . . ?
C50 C49 H49 120.9 . . ?
N10 C50 C49 122.6(4) . . ?
N10 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
C50 N10 C46 118.7(3) . . ?
C50 N10 Cu5 126.2(3) . . ?
C46 N10 Cu5 114.8(2) . . ?
Cu6 O7 Cu6 100.57(11) . 2_566 ?
Cu6 O7 Cu5 106.67(10) . 2_566 ?
Cu6 O7 Cu5 94.30(10) 2_566 2_566 ?
Cu6 O7 HW71 120.3 . . ?
Cu6 O7 HW71 121.2 2_566 . ?
Cu5 O7 HW71 110.1 2_566 . ?
Cu4 O8 HW81 120.9 . . ?
Cu4 O8 HW82 124.6 . . ?
HW81 O8 HW82 103.6 . . ?
O7 Cu6 O7 79.43(11) . 2_566 ?
O7 Cu6 N12 97.75(11) . . ?
O7 Cu6 N12 176.61(11) 2_566 . ?
O7 Cu6 N11 154.92(11) . . ?
O7 Cu6 N11 100.88(11) 2_566 . ?
N12 Cu6 N11 80.87(12) . . ?
O7 Cu6 O6 109.96(10) . . ?
O7 Cu6 O6 85.72(10) 2_566 . ?
N12 Cu6 O6 97.05(11) . . ?
N11 Cu6 O6 95.01(11) . . ?
O7 Cu6 Cu6 39.71(7) . 2_566 ?
O7 Cu6 Cu6 39.71(7) 2_566 2_566 ?
N12 Cu6 Cu6 137.44(9) . 2_566 ?
N11 Cu6 Cu6 135.35(9) . 2_566 ?
O6 Cu6 Cu6 99.98(7) . 2_566 ?
C51 N11 C55 119.3(3) . . ?
C51 N11 Cu6 126.5(2) . . ?
C55 N11 Cu6 114.2(2) . . ?
N11 C51 C52 122.6(3) . . ?
N11 C51 H51 118.7 . . ?
C52 C51 H51 118.7 . . ?
C53 C52 C51 118.3(3) . . ?
C53 C52 H52 120.9 . . ?
C51 C52 H52 120.9 . . ?
C54 C53 C52 119.5(3) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 118.9(3) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
N11 C55 C54 121.5(3) . . ?
N11 C55 C56 114.9(3) . . ?
C54 C55 C56 123.6(3) . . ?
N12 C56 C57 121.3(3) . . ?
N12 C56 C55 115.1(3) . . ?
C57 C56 C55 123.6(3) . . ?
C58 C57 C56 119.1(3) . . ?
C58 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
C30 N6 C26 119.2(3) . . ?
C30 N6 Cu3 126.0(2) . . ?
C26 N6 Cu3 114.7(2) . . ?
C57 C58 C59 119.8(3) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C60 C59 C58 118.2(3) . . ?
C60 C59 H59 120.9 . . ?
C58 C59 H59 120.9 . . ?
N12 C60 C59 122.7(3) . . ?
N12 C60 H60 118.6 . . ?
C59 C60 H60 118.6 . . ?
C60 N12 C56 118.9(3) . . ?
C60 N12 Cu6 126.2(2) . . ?
C56 N12 Cu6 114.9(2) . . ?
O10 C61 O9 124.6(4) . . ?
O10 C61 C62 117.7(4) . . ?
O9 C61 C62 117.6(4) . . ?
C63 C62 C61 111.1(3) . . ?
C63 C62 H62A 109.4 . . ?
C61 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C61 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C64 C63 C68 119.2(4) . . ?
C64 C63 C62 121.0(4) . . ?
C68 C63 C62 119.8(4) . . ?
C63 C64 C65 120.5(4) . . ?
C63 C64 H64A 119.8 . . ?
C65 C64 H64A 119.8 . . ?
C66 C65 C64 121.0(5) . . ?
C66 C65 H65A 119.5 . . ?
C64 C65 H65A 119.5 . . ?
C65 C66 C67 119.3(4) . . ?
C65 C66 H66A 120.3 . . ?
C67 C66 H66A 120.3 . . ?
C66 C67 C68 119.7(5) . . ?
C66 C67 H67A 120.1 . . ?
C68 C67 H67A 120.1 . . ?
C63 C68 C67 120.3(5) . . ?
C63 C68 H68A 119.9 . . ?
C67 C68 H68A 119.9 . . ?
O12 C69 O11 124.6(3) . . ?
O12 C69 C70 118.4(3) . . ?
O11 C69 C70 117.0(3) . . ?
C71 C70 C69 114.6(3) . . ?
C71 C70 H70A 108.6 . . ?
C69 C70 H70A 108.6 . . ?
C71 C70 H70B 108.6 . . ?
C69 C70 H70B 108.6 . . ?
H70A C70 H70B 107.6 . . ?
C72 C71 C76 120.0 . . ?
C72 C71 C70 123.2(3) . . ?
C76 C71 C70 116.6(3) . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72A 120.0 . . ?
C71 C72 H72A 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73A 120.0 . . ?
C74 C73 H73A 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74A 120.0 . . ?
C75 C74 H74A 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75A 120.0 . . ?
C74 C75 H75A 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 H76A 120.0 . . ?
C71 C76 H76A 120.0 . . ?
O14 C77 O13 124.4(3) . . ?
O14 C77 C78 117.2(3) . . ?
O13 C77 C78 118.3(3) . . ?
C79 C78 C77 108.9(3) . . ?
C79 C78 H78A 109.9 . . ?
C77 C78 H78A 109.9 . . ?
C79 C78 H78B 109.9 . . ?
C77 C78 H78B 109.9 . . ?
H78A C78 H78B 108.3 . . ?
C84 C79 C80 118.8(3) . . ?
C84 C79 C78 120.2(3) . . ?
C80 C79 C78 120.9(3) . . ?
C81 C80 C79 120.4(4) . . ?
C81 C80 H80A 119.8 . . ?
C79 C80 H80A 119.8 . . ?
C82 C81 C80 120.6(4) . . ?
C82 C81 H81A 119.7 . . ?
C80 C81 H81A 119.7 . . ?
C81 C82 C83 119.4(4) . . ?
C81 C82 H82A 120.3 . . ?
C83 C82 H82A 120.3 . . ?
C82 C83 C84 120.4(4) . . ?
C82 C83 H83A 119.8 . . ?
C84 C83 H83A 119.8 . . ?
C79 C84 C83 120.4(4) . . ?
C79 C84 H84A 119.8 . . ?
C83 C84 H84A 119.8 . . ?
O16 C85 O15 121.0(5) . . ?
O16 C85 C86 119.6(5) . . ?
O15 C85 C86 119.4(5) . . ?
C87 C86 C85 113.7(4) . . ?
C87 C86 H86A 108.8 . . ?
C85 C86 H86A 108.8 . . ?
C87 C86 H86B 108.8 . . ?
C85 C86 H86B 108.8 . . ?
H86A C86 H86B 107.7 . . ?
C92 C87 C88 118.0(5) . . ?
C92 C87 C86 120.8(5) . . ?
C88 C87 C86 121.2(5) . . ?
C87 C88 C89 121.1(5) . . ?
C87 C88 H88A 119.5 . . ?
C89 C88 H88A 119.5 . . ?
C90 C89 C88 119.5(6) . . ?
C90 C89 H89A 120.2 . . ?
C88 C89 H89A 120.2 . . ?
C91 C90 C89 119.7(5) . . ?
C91 C90 H90A 120.1 . . ?
C89 C90 H90A 120.1 . . ?
C90 C91 C92 121.0(5) . . ?
C90 C91 H91A 119.5 . . ?
C92 C91 H91A 119.5 . . ?
C87 C92 C91 120.6(5) . . ?
C87 C92 H92A 119.7 . . ?
C91 C92 H92A 119.7 . . ?
O17 C93 O18 124.2(3) . . ?
O17 C93 C94 117.7(4) . . ?
O18 C93 C94 118.1(4) . . ?
C95 C94 C93 112.2(3) . . ?
C95 C94 H94A 109.2 . . ?
C93 C94 H94A 109.2 . . ?
C95 C94 H94B 109.2 . . ?
C93 C94 H94B 109.2 . . ?
H94A C94 H94B 107.9 . . ?
C96 C95 C100 118.6(4) . . ?
C96 C95 C94 121.3(4) . . ?
C100 C95 C94 120.1(4) . . ?
C95 C96 C97 120.7(4) . . ?
C95 C96 H96A 119.6 . . ?
C97 C96 H96A 119.6 . . ?
C98 C97 C96 120.6(4) . . ?
C98 C97 H97A 119.7 . . ?
C96 C97 H97A 119.7 . . ?
C97 C98 C99 118.8(4) . . ?
C97 C98 H98A 120.6 . . ?
C99 C98 H98A 120.6 . . ?
C100 C99 C98 120.4(4) . . ?
C100 C99 H99A 119.8 . . ?
C98 C99 H99A 119.8 . . ?
C99 C100 C95 120.9(4) . . ?
C99 C100 H10A 119.5 . . ?
C95 C100 H10A 119.5 . . ?
O19 C101 O20 125.1(4) . . ?
O19 C101 C102 117.7(4) . . ?
O20 C101 C102 117.1(3) . . ?
C103 C102 C101 110.5(3) . . ?
C103 C102 H10B 109.6 . . ?
C101 C102 H10B 109.6 . . ?
C103 C102 H10C 109.6 . . ?
C101 C102 H10C 109.6 . . ?
H10B C102 H10C 108.1 . . ?
C104 C103 C108 118.2(4) . . ?
C104 C103 C102 120.4(4) . . ?
C108 C103 C102 121.4(4) . . ?
C103 C104 C105 120.6(4) . . ?
C103 C104 H10D 119.7 . . ?
C105 C104 H10D 119.7 . . ?
C106 C105 C104 120.3(4) . . ?
C106 C105 H10E 119.9 . . ?
C104 C105 H10E 119.9 . . ?
C105 C106 C107 120.5(4) . . ?
C105 C106 H10F 119.7 . . ?
C107 C106 H10F 119.7 . . ?
C106 C107 C108 119.6(4) . . ?
C106 C107 H10G 120.2 . . ?
C108 C107 H10G 120.2 . . ?
C107 C108 C103 120.7(4) . . ?
C107 C108 H10H 119.6 . . ?
C103 C108 H10H 119.6 . . ?
H211 O21 H212 121.9 . . ?
H221 O22 H222 129.1 . . ?
H231 O23 H232 105.8 . . ?
H241 O24 H242 112.7 . . ?
H251 O25 H252 118.9 . . ?
H261 O26 H262 106.3 . . ?
H271 O27 H272 107.4 . . ?
H281 O28 H282 98.0 . . ?
H291 O29 H292 103.1 . . ?
H301 O30 H302 125.0 . . ?
H311 O31 H312 91.5 . . ?
H321 O32 H322 93.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.908(2) . ?
Cu1 O2 1.988(2) . ?
Cu1 N2 1.997(3) . ?
Cu1 N1 2.016(3) . ?
Cu1 O4 2.208(3) . ?
Cu1 Cu2 2.9413(9) . ?
N1 C1 1.341(5) . ?
N1 C5 1.357(4) . ?
C1 C2 1.391(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.468(5) . ?
C6 N2 1.358(4) . ?
C6 C7 1.388(5) . ?
C7 C8 1.363(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.389(5) . ?
C9 H9 0.9300 . ?
C10 N2 1.334(5) . ?
C10 H10 0.9300 . ?
O1 Cu2 1.903(2) . ?
O1 HW11 0.8439 . ?
O2 Cu2 1.969(2) . ?
O2 Cu3 2.252(2) . ?
O2 HW21 0.8211 . ?
Cu2 N4 1.995(3) . ?
Cu2 N3 2.007(3) . ?
Cu2 O3 2.325(2) 2_665 ?
N3 C11 1.338(5) . ?
N3 C15 1.349(4) . ?
C11 C12 1.380(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.466(5) . ?
C16 N4 1.353(5) . ?
C16 C17 1.389(5) . ?
C17 C18 1.380(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(5) . ?
C19 H19 0.9300 . ?
C20 N4 1.347(5) . ?
C20 H20 0.9300 . ?
O3 Cu3 1.944(2) . ?
O3 Cu3 1.962(2) 2_665 ?
O3 Cu2 2.325(2) 2_665 ?
O3 HW31 0.8041 . ?
O4 HW41 0.8412 . ?
O4 HW42 0.8599 . ?
Cu3 O3 1.962(2) 2_665 ?
Cu3 N5 1.997(3) . ?
Cu3 N6 2.018(3) . ?
Cu3 Cu3 2.9646(10) 2_665 ?
N5 C21 1.330(5) . ?
N5 C25 1.353(4) . ?
C21 C22 1.387(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.470(5) . ?
C26 N6 1.353(4) . ?
C26 C27 1.393(5) . ?
C27 C28 1.371(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.397(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.391(5) . ?
C29 H29 0.9300 . ?
C30 N6 1.343(5) . ?
C30 H30 0.9300 . ?
Cu4 O5 1.930(3) . ?
Cu4 O6 2.001(3) . ?
Cu4 N8 2.012(3) . ?
Cu4 N7 2.024(3) . ?
Cu4 O8 2.187(3) . ?
Cu4 Cu5 2.9155(9) . ?
N7 C31 1.336(6) . ?
N7 C35 1.350(5) . ?
C31 C32 1.384(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.370(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.399(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.387(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.473(6) . ?
C36 N8 1.352(5) . ?
C36 C37 1.393(5) . ?
C37 C38 1.377(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.379(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.389(5) . ?
C39 H39 0.9300 . ?
C40 N8 1.342(5) . ?
C40 H40 0.9300 . ?
O5 Cu5 1.918(3) . ?
O5 HW51 0.8579 . ?
O6 Cu5 1.973(2) . ?
O6 Cu6 2.267(2) . ?
O6 HW61 0.7997 . ?
Cu5 N9 2.007(3) . ?
Cu5 N10 2.017(3) . ?
Cu5 O7 2.374(2) 2_566 ?
N9 C41 1.323(5) . ?
N9 C45 1.361(4) . ?
C41 C42 1.384(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.393(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.382(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.388(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.480(5) . ?
C46 N10 1.349(4) . ?
C46 C47 1.386(5) . ?
C47 C48 1.382(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.385(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.392(5) . ?
C49 H49 0.9300 . ?
C50 N10 1.339(5) . ?
C50 H50 0.9300 . ?
O7 Cu6 1.956(2) . ?
O7 Cu6 1.956(2) 2_566 ?
O7 Cu5 2.374(2) 2_566 ?
O7 HW71 0.8524 . ?
O8 HW81 0.8163 . ?
O8 HW82 0.8578 . ?
Cu6 O7 1.956(2) 2_566 ?
Cu6 N12 1.996(3) . ?
Cu6 N11 2.027(3) . ?
Cu6 Cu6 3.0097(11) 2_566 ?
N11 C51 1.328(5) . ?
N11 C55 1.349(4) . ?
C51 C52 1.398(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.383(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.385(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.396(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.466(5) . ?
C56 N12 1.356(4) . ?
C56 C57 1.389(5) . ?
C57 C58 1.378(5) . ?
C57 H57 0.9300 . ?
C58 C59 1.385(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.383(5) . ?
C59 H59 0.9300 . ?
C60 N12 1.338(4) . ?
C60 H60 0.9300 . ?
O9 C61 1.258(5) . ?
O10 C61 1.251(5) . ?
C61 C62 1.540(6) . ?
C62 C63 1.518(5) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.376(6) . ?
C63 C68 1.392(6) . ?
C64 C65 1.395(6) . ?
C64 H64A 0.9300 . ?
C65 C66 1.363(7) . ?
C65 H65A 0.9300 . ?
C66 C67 1.399(8) . ?
C66 H66A 0.9300 . ?
C67 C68 1.401(6) . ?
C67 H67A 0.9300 . ?
C68 H68A 0.9300 . ?
O11 C69 1.273(4) . ?
O12 C69 1.251(4) . ?
C69 C70 1.525(5) . ?
C70 C71 1.507(5) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C72 H72A 0.9300 . ?
C73 C74 1.3900 . ?
C73 H73A 0.9300 . ?
C74 C75 1.3900 . ?
C74 H74A 0.9300 . ?
C75 C76 1.3900 . ?
C75 H75A 0.9300 . ?
C76 H76A 0.9300 . ?
O13 C77 1.267(4) . ?
O14 C77 1.258(4) . ?
C77 C78 1.527(5) . ?
C78 C79 1.501(5) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C84 1.391(5) . ?
C79 C80 1.405(5) . ?
C80 C81 1.392(6) . ?
C80 H80A 0.9300 . ?
C81 C82 1.388(6) . ?
C81 H81A 0.9300 . ?
C82 C83 1.390(6) . ?
C82 H82A 0.9300 . ?
C83 C84 1.401(5) . ?
C83 H83A 0.9300 . ?
C84 H84A 0.9300 . ?
O15 C85 1.288(7) . ?
O16 C85 1.192(6) . ?
C85 C86 1.525(8) . ?
C86 C87 1.515(7) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C92 1.376(7) . ?
C87 C88 1.390(8) . ?
C88 C89 1.391(8) . ?
C88 H88A 0.9300 . ?
C89 C90 1.369(8) . ?
C89 H89A 0.9300 . ?
C90 C91 1.363(8) . ?
C90 H90A 0.9300 . ?
C91 C92 1.380(7) . ?
C91 H91A 0.9300 . ?
C92 H92A 0.9300 . ?
O17 C93 1.256(5) . ?
O18 C93 1.263(5) . ?
C93 C94 1.535(5) . ?
C94 C95 1.510(5) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 C96 1.382(6) . ?
C95 C100 1.395(5) . ?
C96 C97 1.393(6) . ?
C96 H96A 0.9300 . ?
C97 C98 1.382(6) . ?
C97 H97A 0.9300 . ?
C98 C99 1.397(6) . ?
C98 H98A 0.9300 . ?
C99 C100 1.379(6) . ?
C99 H99A 0.9300 . ?
C100 H10A 0.9300 . ?
O19 C101 1.245(5) . ?
O20 C101 1.270(5) . ?
C101 C102 1.522(5) . ?
C102 C103 1.503(5) . ?
C102 H10B 0.9700 . ?
C102 H10C 0.9700 . ?
C103 C104 1.396(5) . ?
C103 C108 1.402(6) . ?
C104 C105 1.395(6) . ?
C104 H10D 0.9300 . ?
C105 C106 1.365(7) . ?
C105 H10E 0.9300 . ?
C106 C107 1.388(7) . ?
C106 H10F 0.9300 . ?
C107 C108 1.392(6) . ?
C107 H10G 0.9300 . ?
C108 H10H 0.9300 . ?
O21 H211 0.8669 . ?
O21 H212 0.8799 . ?
O22 H221 0.8801 . ?
O22 H222 0.8800 . ?
O23 H231 0.8799 . ?
O23 H232 0.8671 . ?
O24 H241 0.8800 . ?
O24 H242 0.8670 . ?
O25 H251 0.8741 . ?
O25 H252 0.8801 . ?
O26 H261 0.8801 . ?
O26 H262 0.8701 . ?
O27 H271 0.8749 . ?
O27 H272 0.8800 . ?
O28 H281 0.8799 . ?
O28 H282 0.8751 . ?
O29 H291 0.8750 . ?
O29 H292 0.8800 . ?
O30 H301 0.8800 . ?
O30 H302 0.8801 . ?
O31 H311 0.8378 . ?
O31 H312 0.8697 . ?
O32 H321 0.8671 . ?
O32 H322 0.8800 . ?
