#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/06/7000695.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_7000695
loop_
_publ_author_name
'Lan, Yanhua'
'Novitchi, Ghenadie'
'Clérac, Rodolphe'
'Tang, Jin-Kui'
'Madhu, N. T.'
'Hewitt, Ian J.'
'Anson, Christopher E.'
'Brooker, Sally'
'Powell, Annie K.'
_publ_section_title
;
 Di-, tetra- and hexanuclear iron(III), manganese(II/III) and
 copper(II) complexes of Schiff-base ligands derived from
 6-substituted-2-formylphenols
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1721
_journal_page_last               1727
_journal_paper_doi               10.1039/b818113f
_journal_year                    2009
_chemical_formula_moiety
'(C40 H46 Cu6 N4 O24 S3), 3.5(C2 H3 N), 3.5(C H4 O), H2 O'
_chemical_formula_sum            'C50.5 H72.5 Cu6 N7.5 O28.5 S3'
_chemical_formula_weight         1718.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.001(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.428(2)
_cell_length_b                   21.839(3)
_cell_length_c                   16.2244(18)
_cell_measurement_reflns_used    4028
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.27
_cell_volume                     6991.5(14)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_reduction        'SAINT+ 6.0 (Bruker AXS Inc., 2000)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_sigmaI/netI    0.1970
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13166
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.967
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6209
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.330
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0191P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                2787
_reflns_number_total             6209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818113f.txt
_cod_data_source_block           lyh7bx
_cod_original_cell_volume        6991.6(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C50.50 H72.50 Cu6 N7.50 O28.50 S3'
_cod_database_code               7000695
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.53596(6) 0.04872(6) 0.15194(8) 0.0335(4) Uani 1 1 d . . .
Cu2 Cu 0.39160(6) 0.13373(6) 0.16772(8) 0.0329(4) Uani 1 1 d . . .
Cu3 Cu 0.39823(6) 0.27657(6) 0.21491(8) 0.0344(4) Uani 1 1 d . . .
S1 S 0.5003(9) 0.3879(3) 0.2716(5) 0.045(3) Uani 0.50 -1 d P . .
O11 O 0.501(3) 0.4463(6) 0.229(3) 0.058(11) Uani 0.50 -1 d P . .
O12 O 0.4413(4) 0.3529(4) 0.2569(5) 0.068(3) Uani 1 1 d . . .
O13 O 0.5277(8) 0.3947(7) 0.3640(11) 0.058(5) Uani 0.50 -1 d P . .
S2 S 0.52593(13) 0.18869(12) 0.13634(18) 0.0300(7) Uani 1 1 d . . .
O21 O 0.5611(3) 0.1339(3) 0.1854(4) 0.0282(16) Uani 1 1 d . . .
O22 O 0.4589(3) 0.1964(3) 0.1570(4) 0.0301(18) Uani 1 1 d . . .
O23 O 0.5681(3) 0.2433(3) 0.1687(4) 0.0323(18) Uani 1 1 d . . .
O24 O 0.5172(3) 0.1813(3) 0.0463(4) 0.0330(18) Uani 1 1 d . . .
O1 O 0.4439(3) 0.0622(3) 0.1575(4) 0.0356(19) Uani 1 1 d . . .
C1 C 0.4000(5) 0.0130(5) 0.1201(7) 0.044(3) Uani 1 1 d . . .
H1A H 0.3874 0.0231 0.0579 0.053 Uiso 1 1 calc R . .
C2 C 0.4370(5) -0.0449(5) 0.1242(7) 0.048(3) Uani 1 1 d . . .
H2A H 0.4141 -0.0714 0.0758 0.058 Uiso 1 1 calc R . .
H2B H 0.4372 -0.0666 0.1779 0.058 Uiso 1 1 calc R . .
N1 N 0.5075(4) -0.0331(4) 0.1207(5) 0.035(2) Uani 1 1 d . . .
C3 C 0.5432(5) -0.0757(5) 0.0976(6) 0.032(3) Uani 1 1 d . . .
H3A H 0.5216 -0.1140 0.0810 0.038 Uiso 1 1 calc R . .
C4 C 0.6123(5) -0.0699(5) 0.0952(6) 0.027(3) Uani 1 1 d . . .
C5 C 0.6500(6) -0.0150(5) 0.1194(6) 0.034(3) Uani 1 1 d . . .
O2 O 0.6253(3) 0.0357(3) 0.1442(4) 0.0366(19) Uani 1 1 d . . .
C6 C 0.7189(5) -0.0165(5) 0.1152(6) 0.038(3) Uani 1 1 d . . .
O3 O 0.7528(3) 0.0380(3) 0.1408(5) 0.047(2) Uani 1 1 d . . .
C10 C 0.8205(5) 0.0405(5) 0.1333(8) 0.064(4) Uani 1 1 d . . .
H10A H 0.8402 0.0805 0.1530 0.097 Uiso 1 1 calc R . .
H10B H 0.8207 0.0346 0.0735 0.097 Uiso 1 1 calc R . .
H10C H 0.8473 0.0081 0.1683 0.097 Uiso 1 1 calc R . .
C7 C 0.7455(6) -0.0663(5) 0.0858(7) 0.043(3) Uani 1 1 d . . .
H7A H 0.7911 -0.0649 0.0819 0.052 Uiso 1 1 calc R . .
C8 C 0.7083(6) -0.1188(5) 0.0616(7) 0.047(3) Uani 1 1 d . . .
H8A H 0.7280 -0.1534 0.0419 0.056 Uiso 1 1 calc R . .
C9 C 0.6420(6) -0.1203(5) 0.0662(6) 0.037(3) Uani 1 1 d . . .
H9A H 0.6160 -0.1564 0.0494 0.044 Uiso 1 1 calc R . .
C11 C 0.3351(5) 0.0145(5) 0.1424(8) 0.052(3) Uani 1 1 d . . .
H11A H 0.2995 -0.0042 0.0960 0.062 Uiso 1 1 calc R . .
H11B H 0.3384 -0.0095 0.1951 0.062 Uiso 1 1 calc R . .
N2 N 0.3166(4) 0.0778(4) 0.1557(5) 0.034(2) Uani 1 1 d . . .
C12 C 0.2580(5) 0.0910(5) 0.1647(6) 0.038(3) Uani 1 1 d . . .
H12A H 0.2263 0.0584 0.1575 0.045 Uiso 1 1 calc R . .
C13 C 0.2350(5) 0.1500(5) 0.1846(7) 0.036(3) Uani 1 1 d . . .
C14 C 0.2761(5) 0.2030(5) 0.1942(6) 0.032(3) Uani 1 1 d . . .
O4 O 0.3379(3) 0.2048(3) 0.1783(4) 0.0314(18) Uani 1 1 d . . .
C15 C 0.2512(5) 0.2578(5) 0.2237(6) 0.034(3) Uani 1 1 d . . .
O5 O 0.2959(3) 0.3062(3) 0.2343(4) 0.0381(19) Uani 1 1 d . . .
C19 C 0.2795(5) 0.3590(5) 0.2779(7) 0.058(4) Uani 1 1 d . . .
H19A H 0.2311 0.3586 0.2754 0.086 Uiso 1 1 calc R . .
H19B H 0.2904 0.3962 0.2505 0.086 Uiso 1 1 calc R . .
H19C H 0.3059 0.3582 0.3377 0.086 Uiso 1 1 calc R . .
C16 C 0.1882(6) 0.2591(6) 0.2378(7) 0.049(3) Uani 1 1 d . . .
H16A H 0.1721 0.2961 0.2563 0.059 Uiso 1 1 calc R . .
C17 C 0.1472(6) 0.2073(6) 0.2254(8) 0.054(4) Uani 1 1 d . . .
H17A H 0.1031 0.2087 0.2345 0.065 Uiso 1 1 calc R . .
C18 C 0.1720(5) 0.1539(6) 0.1994(7) 0.046(3) Uani 1 1 d . . .
H18A H 0.1443 0.1183 0.1914 0.055 Uiso 1 1 calc R . .
O6 O 0.3728(3) 0.3121(3) 0.0996(5) 0.0387(19) Uani 1 1 d D . .
H6 H 0.395(4) 0.347(3) 0.104(6) 0.046 Uiso 1 1 d D . .
C20 C 0.3617(5) 0.2801(5) 0.0211(7) 0.048(3) Uani 1 1 d . . .
H20A H 0.3502 0.3094 -0.0263 0.072 Uiso 1 1 calc R . .
H20B H 0.3243 0.2511 0.0160 0.072 Uiso 1 1 calc R . .
H20C H 0.4029 0.2578 0.0192 0.072 Uiso 1 1 calc R . .
O31A O 0.4074(7) 0.4236(7) 0.0680(10) 0.056(5) Uani 0.50 1 d P . 1
O41A O 0.5058(8) 0.5495(8) 0.3255(10) 0.071(5) Uiso 0.50 1 d PD A -1
C41A C 0.5038(19) 0.5968(8) 0.2669(18) 0.051(7) Uiso 0.50 1 d PD A -1
O51A O 0.5873(8) 0.4673(8) 0.5742(12) 0.117(6) Uiso 0.70 1 d PD B 1
C51A C 0.6225(11) 0.5217(9) 0.5895(18) 0.084(7) Uiso 0.70 1 d PD B 1
O51B O 0.6128(16) 0.5033(17) 0.637(2) 0.086(11) Uiso 0.30 1 d PD C 2
C51B C 0.614(5) 0.489(5) 0.549(3) 0.21(4) Uiso 0.30 1 d PD C 2
N61A N 0.3035(8) 0.1415(8) 0.5631(11) 0.056(5) Uiso 0.60 1 d PD D 1
C61A C 0.3039(12) 0.1591(11) 0.4969(13) 0.049(8) Uiso 0.60 1 d PD D 1
C62A C 0.3099(12) 0.1660(10) 0.4097(13) 0.029(8) Uiso 0.60 1 d PD D 1
N61B N 0.2699(14) 0.1168(13) 0.5391(19) 0.077(9) Uiso 0.40 1 d PD E 2
C61B C 0.2900(16) 0.1405(15) 0.4843(17) 0.034(10) Uiso 0.40 1 d PD E 2
C62B C 0.3026(18) 0.1818(16) 0.415(2) 0.033(12) Uiso 0.40 1 d PD E 2
O71A O 0.5134(13) 0.7442(12) 0.2964(16) 0.040(7) Uiso 0.25 1 d PDU . -1
C71A C 0.5000 0.8000(17) 0.2500 0.058(9) Uiso 0.50 2 d SPDU . -1
N71B N 0.5617(15) 0.6940(14) 0.4482(19) 0.109(10) Uiso 0.40 1 d PDU F 2
C71B C 0.5604(13) 0.6585(12) 0.5050(17) 0.049(8) Uiso 0.40 1 d PDU F 2
C72B C 0.5658(11) 0.6141(11) 0.5789(15) 0.034(7) Uiso 0.40 1 d PDU F 2
N71C N 0.5376(13) 0.7466(13) 0.3957(18) 0.062(8) Uiso 0.35 1 d PDU G -3
C71C C 0.5366(14) 0.7791(14) 0.349(2) 0.038(7) Uiso 0.35 1 d PDU G -3
C72C C 0.520(2) 0.8150(18) 0.270(3) 0.083(11) Uiso 0.35 1 d PDU G -3
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'
S S 0.1246 0.1234 '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
O2 Cu1 N1 94.3(3) . . ?
O2 Cu1 O1 178.9(3) . . ?
N1 Cu1 O1 85.5(3) . . ?
O2 Cu1 O21 88.5(3) . . ?
N1 Cu1 O21 177.2(3) . . ?
O1 Cu1 O21 91.8(3) . . ?
O1 Cu2 N2 85.5(3) . . ?
O1 Cu2 O4 179.1(3) . . ?
N2 Cu2 O4 93.7(3) . . ?
O1 Cu2 O22 98.0(3) . . ?
N2 Cu2 O22 168.7(3) . . ?
O4 Cu2 O22 82.9(3) . . ?
O1 Cu2 O21 89.8(2) . 2_655 ?
N2 Cu2 O21 102.3(3) . 2_655 ?
O4 Cu2 O21 90.2(2) . 2_655 ?
O22 Cu2 O21 88.6(2) . 2_655 ?
O12 Cu3 O6 88.8(3) . . ?
O12 Cu3 O23 88.1(3) . 2_655 ?
O6 Cu3 O23 175.0(3) . 2_655 ?
O12 Cu3 O4 168.5(3) . . ?
O6 Cu3 O4 92.1(3) . . ?
O23 Cu3 O4 91.8(3) 2_655 . ?
O12 Cu3 O5 93.2(3) . . ?
O6 Cu3 O5 89.6(3) . . ?
O23 Cu3 O5 94.4(2) 2_655 . ?
O4 Cu3 O5 75.3(3) . . ?
O12 Cu3 O22 121.4(3) . . ?
O6 Cu3 O22 87.3(3) . . ?
O23 Cu3 O22 91.0(2) 2_655 . ?
O4 Cu3 O22 70.1(2) . . ?
O5 Cu3 O22 145.1(2) . . ?
O12 S1 O11 121(3) . . ?
O12 S1 O13 108.3(9) . . ?
O11 S1 O13 110.6(19) . . ?
O12 S1 O12 111.7(7) . 2_655 ?
O11 S1 O12 100.3(19) . 2_655 ?
O13 S1 O12 103.4(11) . 2_655 ?
S1 O12 Cu3 146.1(6) . . ?
O24 S2 O23 111.0(4) . . ?
O24 S2 O22 111.1(4) . . ?
O23 S2 O22 108.1(4) . . ?
O24 S2 O21 111.3(4) . . ?
O23 S2 O21 107.2(3) . . ?
O22 S2 O21 107.9(4) . . ?
S2 O21 Cu1 123.2(4) . . ?
S2 O21 Cu2 123.7(3) . 2_655 ?
Cu1 O21 Cu2 106.9(3) . 2_655 ?
S2 O22 Cu2 129.6(4) . . ?
S2 O22 Cu3 137.9(4) . . ?
Cu2 O22 Cu3 91.6(2) . . ?
S2 O23 Cu3 131.4(4) . 2_655 ?
C1 O1 Cu2 110.2(6) . . ?
C1 O1 Cu1 112.1(6) . . ?
Cu2 O1 Cu1 134.3(4) . . ?
O1 C1 C11 112.7(9) . . ?
O1 C1 C2 111.7(8) . . ?
C11 C1 C2 119.9(10) . . ?
O1 C1 H1A 103.4 . . ?
C11 C1 H1A 103.4 . . ?
C2 C1 H1A 103.4 . . ?
C1 C2 N1 110.0(9) . . ?
C1 C2 H2A 109.7 . . ?
N1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
N1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C3 N1 C2 120.8(9) . . ?
C3 N1 Cu1 126.5(7) . . ?
C2 N1 Cu1 112.8(6) . . ?
N1 C3 C4 125.3(10) . . ?
N1 C3 H3A 117.3 . . ?
C4 C3 H3A 117.3 . . ?
C9 C4 C5 120.3(10) . . ?
C9 C4 C3 117.3(10) . . ?
C5 C4 C3 122.3(10) . . ?
O2 C5 C4 124.6(10) . . ?
O2 C5 C6 119.5(10) . . ?
C4 C5 C6 115.9(10) . . ?
C5 O2 Cu1 126.9(7) . . ?
C7 C6 O3 125.4(10) . . ?
C7 C6 C5 121.7(11) . . ?
O3 C6 C5 112.9(10) . . ?
C6 O3 C10 115.5(8) . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C7 C8 121.7(11) . . ?
C6 C7 H7A 119.1 . . ?
C8 C7 H7A 119.1 . . ?
C9 C8 C7 119.0(11) . . ?
C9 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C8 C9 C4 121.3(10) . . ?
C8 C9 H9A 119.3 . . ?
C4 C9 H9A 119.3 . . ?
N2 C11 C1 110.1(9) . . ?
N2 C11 H11A 109.6 . . ?
C1 C11 H11A 109.6 . . ?
N2 C11 H11B 109.6 . . ?
C1 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
C12 N2 C11 121.1(9) . . ?
C12 N2 Cu2 126.1(8) . . ?
C11 N2 Cu2 112.6(6) . . ?
N2 C12 C13 126.9(10) . . ?
N2 C12 H12A 116.6 . . ?
C13 C12 H12A 116.6 . . ?
C18 C13 C14 119.1(11) . . ?
C18 C13 C12 118.1(11) . . ?
C14 C13 C12 122.6(9) . . ?
O4 C14 C13 124.0(10) . . ?
O4 C14 C15 118.1(10) . . ?
C13 C14 C15 117.9(10) . . ?
C14 O4 Cu2 124.9(6) . . ?
C14 O4 Cu3 120.2(6) . . ?
Cu2 O4 Cu3 109.7(3) . . ?
C16 C15 O5 125.9(11) . . ?
C16 C15 C14 120.5(11) . . ?
O5 C15 C14 113.6(9) . . ?
C15 O5 C19 116.4(8) . . ?
C15 O5 Cu3 111.5(6) . . ?
C19 O5 Cu3 129.3(6) . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C16 C17 121.2(11) . . ?
C15 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
C18 C17 C16 118.4(10) . . ?
C18 C17 H17A 120.8 . . ?
C16 C17 H17A 120.8 . . ?
C13 C18 C17 122.8(11) . . ?
C13 C18 H18A 118.6 . . ?
C17 C18 H18A 118.6 . . ?
C20 O6 Cu3 126.9(6) . . ?
C20 O6 H6 118(6) . . ?
Cu3 O6 H6 105(6) . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N61A C61A C62A 166(3) . . ?
N61B C61B C62B 166(3) . . ?
N71B C71B C72B 175(3) . . ?
N71C C71C C72C 165(4) . . ?
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 O2 1.883(6) . ?
Cu1 N1 1.906(8) . ?
Cu1 O1 1.929(6) . ?
Cu1 O21 1.968(6) . ?
Cu2 O1 1.923(6) . ?
Cu2 N2 1.930(8) . ?
Cu2 O4 1.934(6) . ?
Cu2 O22 1.979(6) . ?
Cu2 O21 2.328(6) 2_655 ?
Cu3 O12 1.926(8) . ?
Cu3 O6 1.967(7) . ?
Cu3 O23 1.974(6) 2_655 ?
Cu3 O4 1.987(6) . ?
Cu3 O5 2.286(6) . ?
Cu3 O22 2.468(6) . ?
S1 O12 1.395(17) . ?
S1 O11 1.455(19) . ?
S1 O13 1.47(2) . ?
S1 O12 1.583(16) 2_655 ?
O12 S1 1.583(16) 2_655 ?
S2 O24 1.434(6) . ?
S2 O23 1.484(6) . ?
S2 O22 1.501(6) . ?
S2 O21 1.512(6) . ?
O21 Cu2 2.328(6) 2_655 ?
O23 Cu3 1.973(6) 2_655 ?
O1 C1 1.431(11) . ?
C1 C11 1.463(12) . ?
C1 C2 1.466(13) . ?
C1 H1A 1.0000 . ?
C2 N1 1.478(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N1 C3 1.297(11) . ?
C3 C4 1.428(12) . ?
C3 H3A 0.9500 . ?
C4 C9 1.396(12) . ?
C4 C5 1.425(13) . ?
C5 O2 1.320(11) . ?
C5 C6 1.428(13) . ?
C6 C7 1.356(13) . ?
C6 O3 1.386(11) . ?
O3 C10 1.418(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 C8 1.376(13) . ?
C7 H7A 0.9500 . ?
C8 C9 1.374(12) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C11 N2 1.462(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N2 C12 1.276(11) . ?
C12 C13 1.437(13) . ?
C12 H12A 0.9500 . ?
C13 C18 1.370(13) . ?
C13 C14 1.417(13) . ?
C14 O4 1.353(11) . ?
C14 C15 1.430(13) . ?
C15 C16 1.363(13) . ?
C15 O5 1.379(11) . ?
O5 C19 1.437(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 C17 1.391(14) . ?
C16 H16A 0.9500 . ?
C17 C18 1.382(14) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
O6 C20 1.420(11) . ?
O6 H6 0.89(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O41A C41A 1.396(19) . ?
O51A C51A 1.378(19) . ?
O51B C51B 1.47(3) . ?
N61A C61A 1.144(18) . ?
C61A C62A 1.46(2) . ?
N61B C61B 1.19(2) . ?
C61B C62B 1.51(2) . ?
O71A C71A 1.42(2) . ?
N71B C71B 1.21(2) . ?
C71B C72B 1.52(2) . ?
N71C C71C 1.04(2) . ?
C71C C72C 1.47(5) . ?
