#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:06:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179952 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/47/7024702.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_7024702
loop_
_publ_author_name
'Ma, Lu-Fang'
'Liu, Bin'
'Wang, Li-Ya'
'Li, Cheng-Peng'
'Du, Miao'
_publ_section_title
;
 Copper(II) 5-methoxyisophthalate coordination polymers incorporating
 dipyridyl co-ligands: syntheses, crystal structures, and magnetic
 properties.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2301
_journal_page_last               2308
_journal_paper_doi               10.1039/b920308g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C31 H28 Cu2 N2 O11'
_chemical_formula_weight         731.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.6277(17)
_cell_length_b                   17.9054(16)
_cell_length_c                   19.0332(17)
_cell_measurement_reflns_used    6092
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.13
_cell_measurement_theta_min      2.27
_cell_volume                     6348.3(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45212
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_T_max  0.7844
_exptl_absorpt_correction_T_min  0.5477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5908
_refine_ls_number_restraints     241
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0480P)²+9.6051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                4508
_reflns_number_total             5908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920308g.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7024702
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
N2 N 0.61095(17) -0.3230(2) 0.82406(16) 0.0662(11) Uani 0.481(4) 1 d PGU A 1
C24 C 0.4851(2) -0.0885(2) 0.6024(3) 0.0661(15) Uani 0.481(4) 1 d PGU A 1
H24A H 0.4347 -0.0750 0.6038 0.079 Uiso 0.481(4) 1 calc PR A 1
H24B H 0.4916 -0.1243 0.5647 0.079 Uiso 0.481(4) 1 calc PR A 1
C25 C 0.50512(19) -0.12395(17) 0.6698(2) 0.0849(18) Uani 0.481(4) 1 d PGU A 1
H25A H 0.5568 -0.1307 0.6693 0.102 Uiso 0.481(4) 1 calc PR A 1
H25B H 0.4946 -0.0883 0.7067 0.102 Uiso 0.481(4) 1 calc PR A 1
C26 C 0.47374(17) -0.19434(18) 0.69025(19) 0.0952(19) Uani 0.481(4) 1 d PGU A 1
H26A H 0.4631 -0.2231 0.6483 0.114 Uiso 0.481(4) 1 calc PR A 1
H26B H 0.4288 -0.1848 0.7143 0.114 Uiso 0.481(4) 1 calc PR A 1
C27 C 0.59608(17) -0.25137(19) 0.83881(14) 0.0635(12) Uani 0.481(4) 1 d PGU A 1
H27 H 0.6162 -0.2301 0.8788 0.076 Uiso 0.481(4) 1 calc PR A 1
C28 C 0.55246(16) -0.20814(17) 0.79733(12) 0.0660(16) Uani 0.481(4) 1 d PGU A 1
H28 H 0.5434 -0.1585 0.8086 0.079 Uiso 0.481(4) 1 calc PR A 1
C29 C 0.52219(13) -0.24058(15) 0.73811(14) 0.0707(16) Uani 0.481(4) 1 d PGU A 1
C30 C 0.5376(2) -0.31393(16) 0.72225(17) 0.0788(18) Uani 0.481(4) 1 d PGU A 1
H30 H 0.5188 -0.3363 0.6822 0.095 Uiso 0.481(4) 1 calc PR A 1
C31 C 0.5813(3) -0.35315(19) 0.76672(17) 0.0783(16) Uani 0.481(4) 1 d PGU A 1
H31 H 0.5908 -0.4030 0.7566 0.094 Uiso 0.481(4) 1 calc PR A 1
N2' N 0.60666(16) -0.3132(2) 0.82878(15) 0.0662(11) Uani 0.519(4) 1 d PGU A 2
C24' C 0.4784(3) -0.0843(2) 0.5865(3) 0.0661(15) Uani 0.519(4) 1 d PGU A 2
H24C H 0.4333 -0.0688 0.6075 0.079 Uiso 0.519(4) 1 calc PR A 2
H24D H 0.4686 -0.0986 0.5383 0.079 Uiso 0.519(4) 1 calc PR A 2
C25' C 0.5066(2) -0.15187(18) 0.6260(2) 0.0849(18) Uani 0.519(4) 1 d PGU A 2
H25C H 0.4662 -0.1843 0.6362 0.102 Uiso 0.519(4) 1 calc PR A 2
H25D H 0.5383 -0.1790 0.5947 0.102 Uiso 0.519(4) 1 calc PR A 2
C27' C 0.5969(2) -0.2428(2) 0.85079(14) 0.0635(12) Uani 0.519(4) 1 d PGU A 2
H27' H 0.6042 -0.2321 0.8981 0.076 Uiso 0.519(4) 1 calc PR A 2
C26' C 0.54357(16) -0.13947(16) 0.68885(18) 0.0952(19) Uani 0.519(4) 1 d PGU A
2
H26C H 0.5144 -0.1057 0.7166 0.114 Uiso 0.519(4) 1 calc PR A 2
H26D H 0.5871 -0.1125 0.6769 0.114 Uiso 0.519(4) 1 calc PR A 2
C28' C 0.5768(2) -0.18626(17) 0.80703(14) 0.0660(16) Uani 0.519(4) 1 d PGU A 2
H28' H 0.5708 -0.1380 0.8241 0.079 Uiso 0.519(4) 1 calc PR A 2
C29' C 0.56525(12) -0.20209(14) 0.73638(13) 0.0707(16) Uani 0.519(4) 1 d PGU A
2
C30' C 0.5752(2) -0.27486(17) 0.71344(13) 0.0788(18) Uani 0.519(4) 1 d PGU A 2
H30' H 0.5679 -0.2873 0.6665 0.095 Uiso 0.519(4) 1 calc PR A 2
C31' C 0.5960(2) -0.32799(19) 0.76070(15) 0.0783(16) Uani 0.519(4) 1 d PGU A 2
H31' H 0.6030 -0.3766 0.7449 0.094 Uiso 0.519(4) 1 calc PR A 2
Cu1 Cu 0.68463(2) 0.20046(2) 0.54411(2) 0.02271(12) Uani 1 1 d . . .
Cu2 Cu 0.75353(2) 0.31401(2) 0.48604(2) 0.02199(12) Uani 1 1 d . . .
O1 O 0.78040(13) 0.15702(15) 0.56065(14) 0.0366(6) Uani 1 1 d . . .
O2 O 0.83725(12) 0.24921(15) 0.50441(13) 0.0331(6) Uani 1 1 d . . .
O3 O 1.10054(12) 0.23990(14) 0.48398(14) 0.0350(6) Uani 1 1 d . . .
O4 O 1.15940(12) 0.13924(14) 0.52391(14) 0.0330(6) Uani 1 1 d . . .
O5 O 0.97623(15) -0.02964(17) 0.61751(18) 0.0540(8) Uani 1 1 d . . .
O6 O 0.76128(13) 0.35387(14) 0.58183(12) 0.0331(6) Uani 1 1 d . . .
O7 O 0.69728(14) 0.26075(14) 0.62993(12) 0.0354(6) Uani 1 1 d . . .
O8 O 0.73599(14) 0.23941(14) 0.89633(12) 0.0335(6) Uani 1 1 d . . .
O9 O 0.69165(14) 0.34161(14) 0.94801(12) 0.0366(6) Uani 1 1 d . . .
O10 O 0.7700(2) 0.54019(17) 0.78739(16) 0.0732(12) Uani 1 1 d U . .
O11 O 0.80688(14) 0.39933(14) 0.42159(14) 0.0396(6) Uani 1 1 d . . .
H1W H 0.7770 0.4209 0.3973 0.059 Uiso 1 1 d R . .
H2W H 0.8342 0.3724 0.3984 0.059 Uiso 1 1 d R . .
N1 N 0.62169(15) 0.10528(17) 0.57437(16) 0.0312(7) Uani 1 1 d . A .
C1 C 0.90552(18) 0.1466(2) 0.54429(18) 0.0279(8) Uani 1 1 d . . .
C2 C 0.96914(18) 0.1786(2) 0.52283(18) 0.0291(8) Uani 1 1 d . . .
H2 H 0.9689 0.2251 0.5011 0.035 Uiso 1 1 calc R . .
C3 C 1.03353(17) 0.1413(2) 0.53373(18) 0.0280(8) Uani 1 1 d . . .
C4 C 1.03373(19) 0.0717(2) 0.5657(2) 0.0345(9) Uani 1 1 d . . .
H4 H 1.0769 0.0468 0.5730 0.041 Uiso 1 1 calc R . .
C5 C 0.96987(19) 0.0392(2) 0.5865(2) 0.0358(9) Uani 1 1 d . . .
C6 C 0.90570(19) 0.0760(2) 0.5763(2) 0.0335(9) Uani 1 1 d . . .
H6 H 0.8628 0.0542 0.5905 0.040 Uiso 1 1 calc R . .
C7 C 0.83511(19) 0.1872(2) 0.53605(18) 0.0267(8) Uani 1 1 d . . .
C8 C 1.10343(18) 0.1764(2) 0.51174(18) 0.0272(8) Uani 1 1 d . . .
C9 C 0.9123(2) -0.0647(2) 0.6407(3) 0.0562(13) Uani 1 1 d . . .
H9A H 0.8919 -0.0364 0.6786 0.084 Uiso 1 1 calc R . .
H9B H 0.9230 -0.1143 0.6567 0.084 Uiso 1 1 calc R . .
H9C H 0.8786 -0.0672 0.6026 0.084 Uiso 1 1 calc R . .
C10 C 0.73885(18) 0.3568(2) 0.70427(18) 0.0274(8) Uani 1 1 d . . .
C11 C 0.72505(19) 0.31543(19) 0.76386(18) 0.0282(8) Uani 1 1 d . . .
H11A H 0.7148 0.2647 0.7602 0.034 Uiso 1 1 calc R . .
C12 C 0.72650(19) 0.34990(19) 0.82980(18) 0.0276(8) Uani 1 1 d . . .
C13 C 0.7403(2) 0.4250(2) 0.8348(2) 0.0385(9) Uani 1 1 d . . .
H13 H 0.7389 0.4484 0.8784 0.046 Uiso 1 1 calc R . .
C14 C 0.7563(2) 0.4663(2) 0.7752(2) 0.0432(10) Uani 1 1 d . . .
C15 C 0.7564(2) 0.4325(2) 0.70964(19) 0.0343(9) Uani 1 1 d . . .
H15 H 0.7679 0.4598 0.6697 0.041 Uiso 1 1 calc R . .
C16 C 0.73262(18) 0.3208(2) 0.63319(18) 0.0272(8) Uani 1 1 d . . .
C17 C 0.71644(19) 0.30646(19) 0.89634(18) 0.0266(8) Uani 1 1 d . . .
C18 C 0.7970(4) 0.5841(3) 0.7318(3) 0.103(2) Uani 1 1 d U . .
H18A H 0.8375 0.5593 0.7109 0.154 Uiso 1 1 calc R . .
H18B H 0.8118 0.6319 0.7496 0.154 Uiso 1 1 calc R . .
H18C H 0.7603 0.5909 0.6970 0.154 Uiso 1 1 calc R . .
C19 C 0.5563(2) 0.1114(2) 0.6025(2) 0.0439(10) Uani 1 1 d . . .
H19 H 0.5414 0.1579 0.6187 0.053 Uiso 1 1 calc R . .
C20 C 0.5098(2) 0.0517(2) 0.6086(3) 0.0502(12) Uani 1 1 d . A .
H20 H 0.4645 0.0590 0.6279 0.060 Uiso 1 1 calc R . .
C21 C 0.5298(2) -0.0183(2) 0.5864(2) 0.0436(10) Uani 1 1 d . . .
C22 C 0.5978(2) -0.0245(2) 0.5576(2) 0.0428(10) Uani 1 1 d . A .
H22 H 0.6144 -0.0706 0.5418 0.051 Uiso 1 1 calc R . .
C23 C 0.6406(2) 0.0377(2) 0.5524(2) 0.0366(9) Uani 1 1 d . . .
H23 H 0.6857 0.0322 0.5321 0.044 Uiso 1 1 calc R A .
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
C31 N2 C27 118.1 . .
C25 C24 C21 112.7(3) . .
C25 C24 H24A 109.1 . .
C21 C24 H24A 109.1 . .
C25 C24 H24B 109.1 . .
C21 C24 H24B 109.1 . .
H24A C24 H24B 107.8 . .
C26 C25 C24 120.5 . .
C26 C25 H25A 107.2 . .
C24 C25 H25A 107.2 . .
C26 C25 H25B 107.2 . .
C24 C25 H25B 107.2 . .
H25A C25 H25B 106.8 . .
C25 C26 C29 113.3 . .
C25 C26 H26A 108.9 . .
C29 C26 H26A 108.9 . .
C25 C26 H26B 108.9 . .
C29 C26 H26B 108.9 . .
H26A C26 H26B 107.7 . .
N2 C27 C28 122.8 . .
N2 C27 H27 118.6 . .
C28 C27 H27 118.6 . .
C27 C28 C29 118.2 . .
C27 C28 H28 120.9 . .
C29 C28 H28 120.9 . .
C30 C29 C28 119.5 . .
C30 C29 C26 120.6 . .
C28 C29 C26 119.9 . .
C31 C30 C29 118.5 . .
C31 C30 H30 120.7 . .
C29 C30 H30 120.7 . .
N2 C31 C30 122.9 . .
N2 C31 H31 118.5 . .
C30 C31 H31 118.5 . .
C31' N2' C27' 117.9 . .
C25' C24' C21 113.6(3) . .
C25' C24' H24C 108.8 . .
C21 C24' H24C 108.8 . .
C25' C24' H24D 108.8 . .
C21 C24' H24D 108.8 . .
H24C C24' H24D 107.7 . .
C26' C25' C24' 117.9 . .
C26' C25' H25C 107.8 . .
C24' C25' H25C 107.8 . .
C26' C25' H25D 107.8 . .
C24' C25' H25D 107.8 . .
H25C C25' H25D 107.2 . .
N2' C27' C28' 123.0 . .
N2' C27' H27' 118.5 . .
C28' C27' H27' 118.5 . .
C25' C26' C29' 122.1 . .
C25' C26' H26C 106.8 . .
C29' C26' H26C 106.8 . .
C25' C26' H26D 106.8 . .
C29' C26' H26D 106.8 . .
H26C C26' H26D 106.7 . .
C27' C28' C29' 118.8 . .
C27' C28' H28' 120.6 . .
C29' C28' H28' 120.6 . .
C30' C29' C28' 118.4 . .
C30' C29' C26' 123.4 . .
C28' C29' C26' 118.3 . .
C31' C30' C29' 119.0 . .
C31' C30' H30' 120.5 . .
C29' C30' H30' 120.5 . .
N2' C31' C30' 122.9 . .
N2' C31' H31' 118.6 . .
C30' C31' H31' 118.6 . .
O3 Cu1 O1 167.64(11) 4_456 .
O3 Cu1 O7 91.32(11) 4_456 .
O1 Cu1 O7 88.60(11) . .
O3 Cu1 O9 90.46(11) 4_456 7_565
O1 Cu1 O9 86.43(11) . 7_565
O7 Cu1 O9 164.65(11) . 7_565
O3 Cu1 N1 93.95(11) 4_456 .
O1 Cu1 N1 97.94(11) . .
O7 Cu1 N1 106.12(11) . .
O9 Cu1 N1 88.96(11) 7_565 .
O3 Cu1 Cu2 81.71(7) 4_456 .
O1 Cu1 Cu2 86.04(8) . .
O7 Cu1 Cu2 82.38(8) . .
O9 Cu1 Cu2 82.80(7) 7_565 .
N1 Cu1 Cu2 170.63(8) . .
O4 Cu2 O6 90.02(11) 4_456 .
O4 Cu2 O2 168.04(10) 4_456 .
O6 Cu2 O2 89.50(11) . .
O4 Cu2 O8 88.58(11) 4_456 7_565
O6 Cu2 O8 170.57(10) . 7_565
O2 Cu2 O8 89.95(11) . 7_565
O4 Cu2 O11 93.09(10) 4_456 .
O6 Cu2 O11 103.45(10) . .
O2 Cu2 O11 98.64(10) . .
O8 Cu2 O11 85.94(10) 7_565 .
O4 Cu2 Cu1 86.23(7) 4_456 .
O6 Cu2 Cu1 85.82(7) . .
O2 Cu2 Cu1 81.81(7) . .
O8 Cu2 Cu1 84.78(7) 7_565 .
O11 Cu2 Cu1 170.71(7) . .
C7 O1 Cu1 120.6(2) . .
C7 O2 Cu2 125.1(2) . .
C8 O3 Cu1 124.9(2) . 4_556
C8 O4 Cu2 120.0(2) . 4_556
C5 O5 C9 117.4(3) . .
C16 O6 Cu2 121.2(2) . .
C16 O7 Cu1 124.7(2) . .
C17 O8 Cu2 120.6(2) . 7_566
C17 O9 Cu1 123.8(2) . 7_566
C14 O10 C18 118.5(4) . .
Cu2 O11 H1W 109.6 . .
Cu2 O11 H2W 99.9 . .
H1W O11 H2W 113.0 . .
C23 N1 C19 116.3(3) . .
C23 N1 Cu1 119.6(2) . .
C19 N1 Cu1 122.7(3) . .
C2 C1 C6 120.1(3) . .
C2 C1 C7 121.1(3) . .
C6 C1 C7 118.8(3) . .
C1 C2 C3 119.9(3) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 120.0(3) . .
C4 C3 C8 119.6(3) . .
C2 C3 C8 120.4(3) . .
C5 C4 C3 120.1(3) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
O5 C5 C6 124.4(3) . .
O5 C5 C4 115.3(3) . .
C6 C5 C4 120.3(4) . .
C5 C6 C1 119.6(3) . .
C5 C6 H6 120.2 . .
C1 C6 H6 120.2 . .
O1 C7 O2 125.9(3) . .
O1 C7 C1 117.6(3) . .
O2 C7 C1 116.5(3) . .
O3 C8 O4 126.3(3) . .
O3 C8 C3 117.2(3) . .
O4 C8 C3 116.5(3) . .
O5 C9 H9A 109.5 . .
O5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C15 120.3(3) . .
C11 C10 C16 119.7(3) . .
C15 C10 C16 120.0(3) . .
C10 C11 C12 119.8(3) . .
C10 C11 H11A 120.1 . .
C12 C11 H11A 120.1 . .
C13 C12 C11 119.8(3) . .
C13 C12 C17 118.3(3) . .
C11 C12 C17 121.8(3) . .
C12 C13 C14 120.5(4) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
O10 C14 C15 125.2(4) . .
O10 C14 C13 114.7(4) . .
C15 C14 C13 120.2(4) . .
C14 C15 C10 119.3(3) . .
C14 C15 H15 120.3 . .
C10 C15 H15 120.3 . .
O6 C16 O7 125.6(3) . .
O6 C16 C10 117.6(3) . .
O7 C16 C10 116.7(3) . .
O8 C17 O9 125.9(3) . .
O8 C17 C12 117.4(3) . .
O9 C17 C12 116.6(3) . .
O10 C18 H18A 109.5 . .
O10 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O10 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N1 C19 C20 122.8(4) . .
N1 C19 H19 118.6 . .
C20 C19 H19 118.6 . .
C21 C20 C19 120.7(4) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C20 C21 C22 116.3(4) . .
C20 C21 C24' 122.5(4) . .
C22 C21 C24' 120.9(4) . .
C20 C21 C24 122.5(4) . .
C22 C21 C24 120.5(4) . .
C24' C21 C24 12.6 . .
C23 C22 C21 119.6(4) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
N1 C23 C22 124.3(4) . .
N1 C23 H23 117.9 . .
C22 C23 H23 117.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N2 C31 1.3367(12) .
N2 C27 1.3426(12) .
C24 C25 1.4786(13) .
C24 C21 1.538(5) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.4431(13) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C29 1.5263(13) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.3720(12) .
C27 H27 0.9300 .
C28 C29 1.3878(12) .
C28 H28 0.9300 .
C29 C30 1.3780(12) .
C30 C31 1.3680(12) .
C30 H30 0.9300 .
C31 H31 0.9300 .
N2' C31' 1.3375(12) .
N2' C27' 1.3405(12) .
C24' C25' 1.5187(13) .
C24' C21 1.522(5) .
C24' H24C 0.9700 .
C24' H24D 0.9700 .
C25' C26' 1.3977(12) .
C25' H25C 0.9700 .
C25' H25D 0.9700 .
C27' C28' 1.3638(12) .
C27' H27' 0.9300 .
C26' C29' 1.4961(13) .
C26' H26C 0.9700 .
C26' H26D 0.9700 .
C28' C29' 1.3909(12) .
C28' H28' 0.9300 .
C29' C30' 1.3868(12) .
C30' C31' 1.3651(12) .
C30' H30' 0.9300 .
C31' H31' 0.9300 .
Cu1 O3 1.970(2) 4_456
Cu1 O1 1.971(2) .
Cu1 O7 1.972(2) .
Cu1 O9 1.982(2) 7_565
Cu1 N1 2.147(3) .
Cu1 Cu2 2.6464(6) .
Cu2 O4 1.952(2) 4_456
Cu2 O6 1.963(2) .
Cu2 O2 1.975(2) .
Cu2 O8 1.984(2) 7_565
Cu2 O11 2.197(2) .
O1 C7 1.245(4) .
O2 C7 1.264(4) .
O3 C8 1.255(4) .
O3 Cu1 1.970(2) 4_556
O4 C8 1.258(4) .
O4 Cu2 1.952(2) 4_556
O5 C5 1.372(5) .
O5 C9 1.417(5) .
O6 C16 1.261(4) .
O7 C16 1.263(4) .
O8 C17 1.255(4) .
O8 Cu2 1.984(2) 7_566
O9 C17 1.256(4) .
O9 Cu1 1.982(2) 7_566
O10 C14 1.367(5) .
O10 C18 1.411(6) .
O11 H1W 0.8200 .
O11 H2W 0.8281 .
N1 C23 1.328(5) .
N1 C19 1.336(5) .
C1 C2 1.379(5) .
C1 C6 1.403(5) .
C1 C7 1.508(5) .
C2 C3 1.388(5) .
C2 H2 0.9300 .
C3 C4 1.388(5) .
C3 C8 1.505(5) .
C4 C5 1.382(5) .
C4 H4 0.9300 .
C5 C6 1.378(5) .
C6 H6 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.379(5) .
C10 C15 1.397(5) .
C10 C16 1.503(5) .
C11 C12 1.399(5) .
C11 H11A 0.9300 .
C12 C13 1.372(5) .
C12 C17 1.498(5) .
C13 C14 1.387(5) .
C13 H13 0.9300 .
C14 C15 1.387(5) .
C15 H15 0.9300 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.380(6) .
C19 H19 0.9300 .
C20 C21 1.375(6) .
C20 H20 0.9300 .
C21 C22 1.385(6) .
C22 C23 1.373(5) .
C22 H22 0.9300 .
C23 H23 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H1W O10 0.82 2.37 3.122(4) 152.3 2_664
O11 H2W N2 0.83 1.96 2.767(4) 165.8 2_654
O11 H2W N2' 0.83 2.02 2.845(14) 171.4 2_654
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C21 C24 C25 C26 -174.0(3) . .
C24 C25 C26 C29 152.0 . .
C31 N2 C27 C28 -0.5 . .
N2 C27 C28 C29 0.6 . .
C27 C28 C29 C30 -1.1 . .
C27 C28 C29 C26 -179.6 . .
C25 C26 C29 C30 -128.1 . .
C25 C26 C29 C28 50.4 . .
C28 C29 C30 C31 1.5 . .
C26 C29 C30 C31 -180.0 . .
C27 N2 C31 C30 1.0 . .
C29 C30 C31 N2 -1.5 . .
C21 C24' C25' C26' 40.0(3) . .
C31' N2' C27' C28' -0.1 . .
C24' C25' C26' C29' 171.9 . .
N2' C27' C28' C29' 0.5 . .
C27' C28' C29' C30' -0.4 . .
C27' C28' C29' C26' -179.7 . .
C25' C26' C29' C30' 24.3 . .
C25' C26' C29' C28' -156.5 . .
C28' C29' C30' C31' -0.1 . .
C26' C29' C30' C31' 179.1 . .
C27' N2' C31' C30' -0.5 . .
C29' C30' C31' N2' 0.6 . .
O3 Cu1 Cu2 O4 5.69(11) 4_456 4_456
O1 Cu1 Cu2 O4 -175.89(11) . 4_456
O7 Cu1 Cu2 O4 -86.77(11) . 4_456
O9 Cu1 Cu2 O4 97.22(11) 7_565 4_456
N1 Cu1 Cu2 O4 68.6(5) . 4_456
O3 Cu1 Cu2 O6 95.99(11) 4_456 .
O1 Cu1 Cu2 O6 -85.60(11) . .
O7 Cu1 Cu2 O6 3.52(11) . .
O9 Cu1 Cu2 O6 -172.49(11) 7_565 .
N1 Cu1 Cu2 O6 158.9(5) . .
O3 Cu1 Cu2 O2 -173.92(11) 4_456 .
O1 Cu1 Cu2 O2 4.49(11) . .
O7 Cu1 Cu2 O2 93.61(11) . .
O9 Cu1 Cu2 O2 -82.40(11) 7_565 .
N1 Cu1 Cu2 O2 -111.0(5) . .
O3 Cu1 Cu2 O8 -83.22(11) 4_456 7_565
O1 Cu1 Cu2 O8 95.19(11) . 7_565
O7 Cu1 Cu2 O8 -175.69(11) . 7_565
O9 Cu1 Cu2 O8 8.30(11) 7_565 7_565
N1 Cu1 Cu2 O8 -20.3(5) . 7_565
O3 Cu1 Cu2 O11 -80.4(5) 4_456 .
O1 Cu1 Cu2 O11 98.0(5) . .
O7 Cu1 Cu2 O11 -172.9(5) . .
O9 Cu1 Cu2 O11 11.1(5) 7_565 .
N1 Cu1 Cu2 O11 -17.5(7) . .
O3 Cu1 O1 C7 0.6(7) 4_456 .
O7 Cu1 O1 C7 -89.2(3) . .
O9 Cu1 O1 C7 76.2(3) 7_565 .
N1 Cu1 O1 C7 164.7(3) . .
Cu2 Cu1 O1 C7 -6.8(3) . .
O4 Cu2 O2 C7 -5.8(7) 4_456 .
O6 Cu2 O2 C7 81.9(3) . .
O8 Cu2 O2 C7 -88.7(3) 7_565 .
O11 Cu2 O2 C7 -174.6(3) . .
Cu1 Cu2 O2 C7 -4.0(3) . .
O4 Cu2 O6 C16 83.0(3) 4_456 .
O2 Cu2 O6 C16 -85.0(3) . .
O8 Cu2 O6 C16 1.6(8) 7_565 .
O11 Cu2 O6 C16 176.2(3) . .
Cu1 Cu2 O6 C16 -3.2(3) . .
O3 Cu1 O7 C16 -86.7(3) 4_456 .
O1 Cu1 O7 C16 80.9(3) . .
O9 Cu1 O7 C16 9.9(6) 7_565 .
N1 Cu1 O7 C16 178.8(3) . .
Cu2 Cu1 O7 C16 -5.3(3) . .
O3 Cu1 N1 C23 132.4(3) 4_456 .
O1 Cu1 N1 C23 -44.2(3) . .
O7 Cu1 N1 C23 -135.1(3) . .
O9 Cu1 N1 C23 42.0(3) 7_565 .
Cu2 Cu1 N1 C23 70.4(6) . .
O3 Cu1 N1 C19 -33.7(3) 4_456 .
O1 Cu1 N1 C19 149.7(3) . .
O7 Cu1 N1 C19 58.8(3) . .
O9 Cu1 N1 C19 -124.1(3) 7_565 .
Cu2 Cu1 N1 C19 -95.7(6) . .
C6 C1 C2 C3 -0.8(5) . .
C7 C1 C2 C3 177.3(3) . .
C1 C2 C3 C4 0.5(5) . .
C1 C2 C3 C8 -178.9(3) . .
C2 C3 C4 C5 0.1(6) . .
C8 C3 C4 C5 179.5(3) . .
C9 O5 C5 C6 -0.3(6) . .
C9 O5 C5 C4 179.1(4) . .
C3 C4 C5 O5 -180.0(3) . .
C3 C4 C5 C6 -0.5(6) . .
O5 C5 C6 C1 179.7(4) . .
C4 C5 C6 C1 0.3(6) . .
C2 C1 C6 C5 0.4(6) . .
C7 C1 C6 C5 -177.7(3) . .
Cu1 O1 C7 O2 6.2(5) . .
Cu1 O1 C7 C1 -173.7(2) . .
Cu2 O2 C7 O1 0.0(5) . .
Cu2 O2 C7 C1 179.9(2) . .
C2 C1 C7 O1 -175.5(3) . .
C6 C1 C7 O1 2.6(5) . .
C2 C1 C7 O2 4.6(5) . .
C6 C1 C7 O2 -177.3(3) . .
Cu1 O3 C8 O4 -2.7(5) 4_556 .
Cu1 O3 C8 C3 176.3(2) 4_556 .
Cu2 O4 C8 O3 10.4(5) 4_556 .
Cu2 O4 C8 C3 -168.7(2) 4_556 .
C4 C3 C8 O3 -179.0(3) . .
C2 C3 C8 O3 0.4(5) . .
C4 C3 C8 O4 0.1(5) . .
C2 C3 C8 O4 179.5(3) . .
C15 C10 C11 C12 1.9(5) . .
C16 C10 C11 C12 -176.1(3) . .
C10 C11 C12 C13 1.2(5) . .
C10 C11 C12 C17 -176.1(3) . .
C11 C12 C13 C14 -3.2(6) . .
C17 C12 C13 C14 174.2(4) . .
C18 O10 C14 C15 -10.3(8) . .
C18 O10 C14 C13 170.8(5) . .
C12 C13 C14 O10 -179.1(4) . .
C12 C13 C14 C15 2.0(7) . .
O10 C14 C15 C10 -177.6(4) . .
C13 C14 C15 C10 1.1(6) . .
C11 C10 C15 C14 -3.1(6) . .
C16 C10 C15 C14 174.9(4) . .
Cu2 O6 C16 O7 0.3(5) . .
Cu2 O6 C16 C10 -177.7(2) . .
Cu1 O7 C16 O6 4.7(5) . .
Cu1 O7 C16 C10 -177.3(2) . .
C11 C10 C16 O6 -163.7(3) . .
C15 C10 C16 O6 18.2(5) . .
C11 C10 C16 O7 18.1(5) . .
C15 C10 C16 O7 -159.9(3) . .
Cu2 O8 C17 O9 -15.9(5) 7_566 .
Cu2 O8 C17 C12 161.1(2) 7_566 .
Cu1 O9 C17 O8 4.6(5) 7_566 .
Cu1 O9 C17 C12 -172.4(2) 7_566 .
C13 C12 C17 O8 -148.3(4) . .
C11 C12 C17 O8 29.1(5) . .
C13 C12 C17 O9 29.0(5) . .
C11 C12 C17 O9 -153.6(3) . .
C23 N1 C19 C20 -0.4(6) . .
Cu1 N1 C19 C20 166.2(3) . .
N1 C19 C20 C21 1.1(7) . .
C19 C20 C21 C22 -0.7(7) . .
C19 C20 C21 C24' -174.8(4) . .
C19 C20 C21 C24 170.2(4) . .
C25' C24' C21 C20 -126.0(4) . .
C25' C24' C21 C22 60.2(5) . .
C25' C24' C21 C24 -31.79(15) . .
C25 C24 C21 C20 -89.1(4) . .
C25 C24 C21 C22 81.5(4) . .
C25 C24 C21 C24' 177.06(8) . .
C20 C21 C22 C23 -0.2(6) . .
C24' C21 C22 C23 173.9(4) . .
C24 C21 C22 C23 -171.4(4) . .
C19 N1 C23 C22 -0.7(6) . .
Cu1 N1 C23 C22 -167.7(3) . .
C21 C22 C23 N1 1.0(6) . .
