#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:21:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180334 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/03/7200332.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_7200332
loop_
_publ_author_name
'Xue, Dong-Xu'
'Lin, Jian-Bin'
'Zhang, Jie-Peng'
'Chen, Xiao-Ming'
_publ_section_title
;
 Syntheses, structures and sorption properties of two
 framework-isomeric porous copper-coordination polymers
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              183
_journal_paper_doi               10.1039/b813226g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C33 H29 Cu2 N O12'
_chemical_formula_weight         758.65
_chemical_name_common            'Copper(ii) oxybis(benzoate)'
_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                 124.480(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.8976(12)
_cell_length_b                   16.0853(5)
_cell_length_c                   20.9200(6)
_cell_measurement_reflns_used    22194
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.55
_cell_volume                     8570.6(5)
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_collection       'SMART, 1998.'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000.'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.1607
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22194
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.8593
_exptl_absorpt_correction_T_min  0.8186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7561
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0751P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                3647
_reflns_number_total             7561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813226g.txt
_cod_data_source_block           MCF22GUEST
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7200332
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 -0.48703(3) 0.00373(5) -0.04978(4) 0.0274(3) Uani 1 1 d . . .
Cu2 Cu -0.30166(4) 0.75846(5) 0.45244(5) 0.0338(3) Uani 1 1 d . . .
O1 O -0.4334(2) 0.0806(3) 0.0274(3) 0.0396(13) Uani 1 1 d . . .
O2 O -0.45509(19) 0.0742(3) 0.1123(3) 0.0363(13) Uani 1 1 d . . .
O3 O -0.2594(2) 0.3155(3) 0.2894(3) 0.0516(15) Uani 1 1 d . . .
O4 O -0.2958(2) 0.6599(3) 0.4016(3) 0.0389(13) Uani 1 1 d . A .
O5 O -0.2078(2) 0.6455(3) 0.4827(3) 0.0431(14) Uani 1 1 d . . .
O6 O -0.5372(2) 0.0959(3) -0.0980(3) 0.0381(14) Uani 1 1 d . . .
O8 O -0.7088(2) 0.3782(3) -0.2245(3) 0.0469(15) Uani 1 1 d . . .
O9 O -0.7019(2) 0.6816(3) -0.0280(3) 0.0406(14) Uani 1 1 d . . .
O10 O -0.7890(2) 0.6651(3) -0.1086(3) 0.0390(14) Uani 1 1 d . . .
O11 O -0.46111(19) 0.0061(3) -0.1257(3) 0.0359(13) Uani 1 1 d . . .
N1 N -0.3934(2) -0.0133(4) -0.1383(3) 0.0400(17) Uani 1 1 d . . .
C1 C -0.4273(3) 0.1001(4) 0.0902(4) 0.0316(19) Uani 1 1 d . . .
C2 C -0.3850(3) 0.1599(4) 0.1412(4) 0.0325(18) Uani 1 1 d . . .
C3 C -0.3502(3) 0.1888(4) 0.1239(4) 0.0339(19) Uani 1 1 d . . .
H3A H -0.3545 0.1718 0.0771 0.041 Uiso 1 1 calc R . .
C4 C -0.3097(3) 0.2416(5) 0.1735(4) 0.039(2) Uani 1 1 d . . .
H4A H -0.2861 0.2602 0.1611 0.047 Uiso 1 1 calc R . .
C5 C -0.3032(3) 0.2675(5) 0.2410(5) 0.044(2) Uani 1 1 d . . .
C6 C -0.3370(3) 0.2420(5) 0.2591(4) 0.044(2) Uani 1 1 d . . .
H6A H -0.3328 0.2613 0.3052 0.053 Uiso 1 1 calc R . .
C7 C -0.3782(3) 0.1868(5) 0.2095(4) 0.038(2) Uani 1 1 d . . .
H7A H -0.4013 0.1680 0.2227 0.046 Uiso 1 1 calc R . .
C8 C -0.2620(3) 0.3893(5) 0.3215(4) 0.038(2) Uani 1 1 d . . .
C9 C -0.2142(3) 0.4242(5) 0.3739(4) 0.038(2) Uani 1 1 d . . .
H9A H -0.1830 0.3966 0.3869 0.046 Uiso 1 1 calc R . .
C10 C -0.2109(3) 0.4999(5) 0.4083(4) 0.0345(18) Uani 1 1 d . . .
H10A H -0.1776 0.5233 0.4459 0.041 Uiso 1 1 calc R . .
C11 C -0.2569(3) 0.5414(5) 0.3874(4) 0.0347(19) Uani 1 1 d . A .
C12 C -0.3048(3) 0.5058(5) 0.3324(4) 0.042(2) Uani 1 1 d . . .
H12A H -0.3363 0.5336 0.3175 0.051 Uiso 1 1 calc R . .
C13 C -0.3073(3) 0.4303(5) 0.2988(4) 0.044(2) Uani 1 1 d . . .
H13A H -0.3404 0.4069 0.2602 0.052 Uiso 1 1 calc R . .
C14 C -0.2532(4) 0.6229(5) 0.4274(4) 0.0343(19) Uani 1 1 d . . .
O7 O -0.5579(2) 0.0905(3) -0.0107(3) 0.0397(13) Uani 1 1 d . . .
C16 C -0.5987(3) 0.1915(4) -0.1082(4) 0.0314(18) Uani 1 1 d . . .
C17 C -0.6163(3) 0.2361(5) -0.0697(4) 0.040(2) Uani 1 1 d . . .
H17A H -0.6034 0.2219 -0.0177 0.048 Uiso 1 1 calc R . .
C18 C -0.6515(3) 0.2995(5) -0.1050(4) 0.045(2) Uani 1 1 d . . .
H18A H -0.6626 0.3298 -0.0778 0.054 Uiso 1 1 calc R . .
C19 C -0.6711(3) 0.3192(5) -0.1825(4) 0.043(2) Uani 1 1 d . . .
C20 C -0.6526(3) 0.2781(5) -0.2201(4) 0.0330(19) Uani 1 1 d . . .
H20A H -0.6642 0.2939 -0.2712 0.040 Uiso 1 1 calc R . .
C21 C -0.6174(3) 0.2137(5) -0.1834(4) 0.0314(18) Uani 1 1 d . . .
H21A H -0.6057 0.1841 -0.2104 0.038 Uiso 1 1 calc R . .
C22 C -0.7149(4) 0.4447(5) -0.1875(4) 0.042(2) Uani 1 1 d . . .
C23 C -0.6728(3) 0.4900(5) -0.1281(4) 0.047(2) Uani 1 1 d . . .
H23A H -0.6377 0.4757 -0.1097 0.056 Uiso 1 1 calc R . .
C24 C -0.6829(3) 0.5553(5) -0.0968(4) 0.046(2) Uani 1 1 d . . .
H24A H -0.6544 0.5851 -0.0548 0.055 Uiso 1 1 calc R . .
C25 C -0.7340(3) 0.5794(4) -0.1247(4) 0.0336(19) Uani 1 1 d . . .
C26 C -0.7747(3) 0.5366(5) -0.1852(4) 0.0324(19) Uani 1 1 d . . .
H26A H -0.8096 0.5542 -0.2064 0.039 Uiso 1 1 calc R . .
C27 C -0.7660(3) 0.4674(5) -0.2169(4) 0.0346(19) Uani 1 1 d . . .
H27A H -0.7947 0.4367 -0.2578 0.041 Uiso 1 1 calc R . .
C28 C -0.7425(4) 0.6474(5) -0.0845(5) 0.037(2) Uani 1 1 d . . .
C29 C -0.4190(4) -0.0224(5) -0.1047(5) 0.047(2) Uani 1 1 d . . .
H29A H -0.4020 -0.0552 -0.0589 0.057 Uiso 1 1 calc R . .
C30 C -0.4150(3) 0.0341(6) -0.2087(4) 0.053(2) Uani 1 1 d . . .
H30A H -0.4497 0.0554 -0.2256 0.079 Uiso 1 1 calc R . .
H30B H -0.4184 -0.0017 -0.2492 0.079 Uiso 1 1 calc R . .
H30C H -0.3916 0.0807 -0.1991 0.079 Uiso 1 1 calc R . .
C31 C -0.3420(3) -0.0475(6) -0.1064(5) 0.063(3) Uani 1 1 d . . .
H31A H -0.3307 -0.0786 -0.0591 0.094 Uiso 1 1 calc R . .
H31B H -0.3171 -0.0023 -0.0940 0.094 Uiso 1 1 calc R . .
H31C H -0.3432 -0.0848 -0.1444 0.094 Uiso 1 1 calc R . .
C15 C -0.5618(3) 0.1204(4) -0.0693(4) 0.0303(18) Uani 1 1 d . . .
O12' O -0.3856(4) 0.7516(10) 0.3982(9) 0.075(5) Uani 0.50 1 d PDU A 1
H12C H -0.4033 0.7058 0.3645 0.090 Uiso 0.50 1 calc PR A 1
C32' C -0.4170(5) 0.8076(11) 0.4072(11) 0.089(7) Uani 0.50 1 d PDU A 1
H32A H -0.4152 0.8629 0.3882 0.106 Uiso 0.50 1 calc PR A 1
H32B H -0.4020 0.8130 0.4632 0.106 Uiso 0.50 1 calc PR A 1
C33 C -0.4731(3) 0.7833(7) 0.3662(7) 0.092(8) Uiso 0.50 1 d PD A 1
H33A H -0.4922 0.8261 0.3742 0.138 Uiso 0.50 1 calc PR A 1
H33B H -0.4757 0.7301 0.3868 0.138 Uiso 0.50 1 calc PR A 1
H33C H -0.4885 0.7775 0.3107 0.138 Uiso 0.50 1 calc PR A 1
O12 O -0.3856(3) 0.7673(7) 0.3771(7) 0.042(4) Uiso 0.50 1 d PRD A 2
H12B H -0.4002 0.8106 0.3396 0.050 Uiso 0.50 1 calc PR A 2
C32 C -0.4242(5) 0.7073(9) 0.3797(8) 0.114(9) Uiso 0.50 1 d PD A 2
H32C H -0.4376 0.6687 0.3355 0.137 Uiso 0.50 1 calc PR A 2
H32D H -0.4025 0.6735 0.4273 0.137 Uiso 0.50 1 calc PR A 2
C33' C -0.4594(5) 0.7284(9) 0.3786(8) 0.056(5) Uani 0.50 1 d PRDU A 2
H33D H -0.4786 0.6797 0.3784 0.085 Uiso 0.50 1 calc PR A 2
H33E H -0.4825 0.7616 0.3319 0.085 Uiso 0.50 1 calc PR A 2
H33F H -0.4477 0.7622 0.4247 0.085 Uiso 0.50 1 calc PR A 2
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'
Cu Cu 0.3201 1.2651 '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'
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
O7 Cu1 O2 88.9(2) 5_455 5_455 ?
O7 Cu1 O6 169.01(19) 5_455 . ?
O2 Cu1 O6 89.0(2) 5_455 . ?
O7 Cu1 O1 89.8(2) 5_455 . ?
O2 Cu1 O1 168.44(19) 5_455 . ?
O6 Cu1 O1 90.0(2) . . ?
O7 Cu1 O11 93.9(2) 5_455 . ?
O2 Cu1 O11 95.73(19) 5_455 . ?
O6 Cu1 O11 97.1(2) . . ?
O1 Cu1 O11 95.82(19) . . ?
O7 Cu1 Cu1 82.80(14) 5_455 5_455 ?
O2 Cu1 Cu1 85.80(14) 5_455 5_455 ?
O6 Cu1 Cu1 86.27(14) . 5_455 ?
O1 Cu1 Cu1 82.64(14) . 5_455 ?
O11 Cu1 Cu1 176.33(15) . 5_455 ?
O9 Cu2 O10 167.9(2) 2_455 8_566 ?
O9 Cu2 O5 91.1(2) 2_455 7_466 ?
O10 Cu2 O5 87.2(2) 8_566 7_466 ?
O9 Cu2 O4 87.0(2) 2_455 . ?
O10 Cu2 O4 92.3(2) 8_566 . ?
O5 Cu2 O4 168.6(2) 7_466 . ?
O9 Cu2 O12 97.3(3) 2_455 . ?
O10 Cu2 O12 94.8(3) 8_566 . ?
O5 Cu2 O12 95.8(3) 7_466 . ?
O4 Cu2 O12 95.6(3) . . ?
O9 Cu2 O12' 83.9(5) 2_455 . ?
O10 Cu2 O12' 108.1(5) 8_566 . ?
O5 Cu2 O12' 93.9(4) 7_466 . ?
O4 Cu2 O12' 97.1(4) . . ?
O12 Cu2 O12' 13.5(5) . . ?
O9 Cu2 Cu2 80.56(17) 2_455 7_466 ?
O10 Cu2 Cu2 87.39(17) 8_566 7_466 ?
O5 Cu2 Cu2 85.25(16) 7_466 7_466 ?
O4 Cu2 Cu2 83.32(17) . 7_466 ?
O12 Cu2 Cu2 177.7(3) . 7_466 ?
O12' Cu2 Cu2 164.5(5) . 7_466 ?
C1 O1 Cu1 124.9(5) . . ?
C1 O2 Cu1 121.6(4) . 5_455 ?
C5 O3 C8 122.2(6) . . ?
C14 O4 Cu2 122.9(5) . . ?
C14 O5 Cu2 120.8(5) . 7_466 ?
C15 O6 Cu1 120.1(4) . . ?
C19 O8 C22 120.6(6) . . ?
C28 O9 Cu2 127.0(5) . 2_455 ?
C28 O10 Cu2 118.9(5) . 8_465 ?
C29 O11 Cu1 120.2(5) . . ?
C29 N1 C31 122.9(7) . . ?
C29 N1 C30 121.8(7) . . ?
C31 N1 C30 115.3(6) . . ?
O2 C1 O1 125.1(7) . . ?
O2 C1 C2 117.3(6) . . ?
O1 C1 C2 117.6(7) . . ?
C7 C2 C3 118.3(7) . . ?
C7 C2 C1 120.1(7) . . ?
C3 C2 C1 121.6(6) . . ?
C4 C3 C2 121.0(6) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 120.3(7) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 120.5(7) . . ?
C6 C5 O3 123.6(7) . . ?
C4 C5 O3 115.8(7) . . ?
C5 C6 C7 120.1(7) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C2 C7 C6 120.0(7) . . ?
C2 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C9 C8 C13 120.7(7) . . ?
C9 C8 O3 114.1(7) . . ?
C13 C8 O3 124.9(7) . . ?
C8 C9 C10 120.3(7) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C9 C10 C11 119.6(7) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C12 C11 C10 119.0(7) . . ?
C12 C11 C14 121.6(8) . . ?
C10 C11 C14 119.4(7) . . ?
C13 C12 C11 120.7(8) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C8 C13 C12 119.7(7) . . ?
C8 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
O4 C14 O5 127.4(7) . . ?
O4 C14 C11 115.9(7) . . ?
O5 C14 C11 116.7(8) . . ?
C15 O7 Cu1 124.7(5) . 5_455 ?
C21 C16 C17 118.4(7) . . ?
C21 C16 C15 121.3(6) . . ?
C17 C16 C15 120.3(6) . . ?
C18 C17 C16 121.5(7) . . ?
C18 C17 H17A 119.2 . . ?
C16 C17 H17A 119.2 . . ?
C17 C18 C19 118.9(7) . . ?
C17 C18 H18A 120.5 . . ?
C19 C18 H18A 120.5 . . ?
O8 C19 C20 116.5(6) . . ?
O8 C19 C18 123.4(7) . . ?
C20 C19 C18 120.2(7) . . ?
C19 C20 C21 119.8(7) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
C20 C21 C16 121.1(7) . . ?
C20 C21 H21A 119.4 . . ?
C16 C21 H21A 119.4 . . ?
C27 C22 O8 115.8(7) . . ?
C27 C22 C23 120.9(7) . . ?
O8 C22 C23 123.2(8) . . ?
C24 C23 C22 118.7(8) . . ?
C24 C23 H23A 120.7 . . ?
C22 C23 H23A 120.7 . . ?
C23 C24 C25 121.8(7) . . ?
C23 C24 H24A 119.1 . . ?
C25 C24 H24A 119.1 . . ?
C26 C25 C24 118.5(7) . . ?
C26 C25 C28 122.1(8) . . ?
C24 C25 C28 119.2(8) . . ?
C25 C26 C27 121.4(7) . . ?
C25 C26 H26A 119.3 . . ?
C27 C26 H26A 119.3 . . ?
C22 C27 C26 118.6(7) . . ?
C22 C27 H27A 120.7 . . ?
C26 C27 H27A 120.7 . . ?
O10 C28 O9 125.5(7) . . ?
O10 C28 C25 117.8(8) . . ?
O9 C28 C25 116.7(8) . . ?
O11 C29 N1 127.5(8) . . ?
O11 C29 H29A 116.2 . . ?
N1 C29 H29A 116.2 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O7 C15 O6 126.1(7) . . ?
O7 C15 C16 116.8(6) . . ?
O6 C15 C16 117.2(6) . . ?
C32' O12' Cu2 127.4(11) . . ?
C32' O12' H12C 116.3 . . ?
Cu2 O12' H12C 116.3 . . ?
O12' C32' C33 114.8(11) . . ?
O12' C32' H32A 108.6 . . ?
C33 C32' H32A 108.6 . . ?
O12' C32' H32B 108.6 . . ?
C33 C32' H32B 108.6 . . ?
H32A C32' H32B 107.5 . . ?
C32' C33 H33A 109.5 . . ?
C32' C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32' C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 O12 Cu2 124.3(8) . . ?
C32 O12 H12B 117.8 . . ?
Cu2 O12 H12B 117.8 . . ?
C33' C32 O12 124.2(6) . . ?
C33' C32 H32C 106.3 . . ?
O12 C32 H32C 106.3 . . ?
C33' C32 H32D 106.3 . . ?
O12 C32 H32D 106.3 . . ?
H32C C32 H32D 106.4 . . ?
C32 C33' H33D 109.5 . . ?
C32 C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C32 C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
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 O7 1.958(5) 5_455 ?
Cu1 O2 1.958(5) 5_455 ?
Cu1 O6 1.961(5) . ?
Cu1 O1 1.963(5) . ?
Cu1 O11 2.146(5) . ?
Cu1 Cu1 2.6239(15) 5_455 ?
Cu2 O9 1.961(5) 2_455 ?
Cu2 O10 1.964(5) 8_566 ?
Cu2 O5 1.966(5) 7_466 ?
Cu2 O4 1.973(5) . ?
Cu2 O12 2.144(8) . ?
Cu2 O12' 2.167(10) . ?
Cu2 Cu2 2.6519(19) 7_466 ?
O1 C1 1.259(8) . ?
O2 C1 1.253(8) . ?
O2 Cu1 1.958(5) 5_455 ?
O3 C5 1.379(9) . ?
O3 C8 1.388(8) . ?
O4 C14 1.256(9) . ?
O5 C14 1.264(9) . ?
O5 Cu2 1.966(5) 7_466 ?
O6 C15 1.271(8) . ?
O8 C19 1.368(8) . ?
O8 C22 1.392(8) . ?
O9 C28 1.262(9) . ?
O9 Cu2 1.961(5) 2_455 ?
O10 C28 1.258(9) . ?
O10 Cu2 1.964(5) 8_465 ?
O11 C29 1.205(9) . ?
N1 C29 1.329(9) . ?
N1 C31 1.438(9) . ?
N1 C30 1.443(9) . ?
C1 C2 1.481(9) . ?
C2 C7 1.389(9) . ?
C2 C3 1.396(10) . ?
C3 C4 1.377(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.374(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.359(10) . ?
C6 C7 1.411(10) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.366(10) . ?
C8 C13 1.368(10) . ?
C9 C10 1.389(10) . ?
C9 H9A 0.9500 . ?
C10 C11 1.395(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.384(10) . ?
C11 C14 1.526(10) . ?
C12 C13 1.384(10) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
O7 C15 1.256(8) . ?
O7 Cu1 1.958(5) 5_455 ?
C16 C21 1.382(9) . ?
C16 C17 1.398(9) . ?
C16 C15 1.489(10) . ?
C17 C18 1.364(10) . ?
C17 H17A 0.9500 . ?
C18 C19 1.408(10) . ?
C18 H18A 0.9500 . ?
C19 C20 1.375(10) . ?
C20 C21 1.379(9) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C27 1.382(10) . ?
C22 C23 1.391(10) . ?
C23 C24 1.365(10) . ?
C23 H23A 0.9500 . ?
C24 C25 1.393(10) . ?
C24 H24A 0.9500 . ?
C25 C26 1.362(10) . ?
C25 C28 1.490(10) . ?
C26 C27 1.396(10) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O12' C32' 1.413(10) . ?
O12' H12C 0.9500 . ?
C32' C33 1.486(10) . ?
C32' H32A 0.9900 . ?
C32' H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O12 C32 1.559(8) . ?
O12 H12B 0.9500 . ?
C32 C33' 1.1280 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
