#------------------------------------------------------------------------------
#$Date: 2016-05-04 21:30:51 +0300 (Wed, 04 May 2016) $
#$Revision: 182539 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/04/2020452.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020452
loop_
_publ_author_name
'Liu, Ya-Hui'
'Lu, Li-Ping'
'Zhu, Miao-Li'
'Su, Feng'
_publ_section_title
;
 A three-dimensional mixed-valence CuII/CuI coordination polymer
 constructed from biphenyl-3,4',5-tricarboxylate and
 1,4-bis(1H-imidazol-1-yl)benzene ligands
;
_journal_coeditor_code           WQ3109
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              358
_journal_page_last               362
_journal_paper_doi               10.1107/S2053229616004824
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu4 (C15 H7 O6)2 (C12 H10 N4)3 (H2 O)2]'
_chemical_formula_moiety         'C66 H48 Cu4 N12 O14'
_chemical_formula_sum            'C66 H48 Cu4 N12 O14'
_chemical_formula_weight         1487.32
_chemical_name_systematic
Poly[diaquabis(μ₄-biphenyl-3,4',5-tricarboxylato-κ⁴O³:O^3'^:O⁵:O^4'^)tris[μ₂-1,4-bis(1H-imidazol-1-yl)benzene-κ²N³:N^3'^]dicopper(II)dicopper(I)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.898(2)
_cell_length_b                   28.663(6)
_cell_length_c                   8.343(2)
_cell_measurement_reflns_used    61085
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.9
_cell_volume                     2819.1(10)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       mar165
_computing_data_reduction
;
HKL2000 (Otwinowski & Minor 1997)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2015) and
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
pubCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'MARCCD 165'
_diffrn_measurement_method       'oscillation mode'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'synchrotron, 3W1A at BSRF'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7200
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15528
_diffrn_reflns_theta_full        30.95
_diffrn_reflns_theta_max         30.95
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_T_max  0.6494
_exptl_absorpt_correction_T_min  0.6087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALEPACK; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.872
_refine_diff_density_min         -1.720
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0383
_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)+(0.0498P)²+3.2291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                7418
_reflns_number_total             8578
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wq3109sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020452.cif.'
_cod_database_code               2020452
_cod_database_fobs_code          2020452
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cu Cu1 -0.008038(18) 0.029437(8) 1.19733(3) 0.01327(6) Uani d . 1 1
Cu Cu2 0.533720(19) 0.232675(8) 0.41746(3) 0.01309(6) Uani d . 1 1
N N1 0.67173(13) 0.26482(6) 0.4145(2) 0.0130(3) Uani d . 1 1
N N2 0.83493(12) 0.28504(5) 0.33753(18) 0.0105(3) Uani d . 1 1
N N3 1.20853(13) 0.29297(5) -0.00774(19) 0.0110(3) Uani d . 1 1
N N4 1.38054(13) 0.28407(5) -0.0746(2) 0.0127(3) Uani d . 1 1
N N5 -0.12116(12) 0.00106(5) 1.31849(19) 0.0110(3) Uani d . 1 1
N N6 -0.27933(12) -0.01155(5) 1.42067(18) 0.0099(3) Uani d . 1 1
O O1 0.12023(12) 0.05542(5) 1.1097(2) 0.0203(3) Uani d . 1 1
O O2 0.07539(11) 0.13011(5) 1.05023(18) 0.0149(3) Uani d . 1 1
O O3 0.58422(11) 0.16484(5) 0.31845(16) 0.0138(2) Uani d . 1 1
O O4 0.74867(13) 0.12870(5) 0.30346(18) 0.0208(3) Uani d . 1 1
O O5 0.91803(11) 0.02848(5) 0.76334(17) 0.0137(3) Uani d . 1 1
O O6 0.86199(11) 0.04436(5) 1.00504(16) 0.0142(2) Uani d . 1 1
O O7 -0.03726(11) 0.09817(5) 1.28832(17) 0.0144(3) Uani d . 1 1
H H7A -0.1066 0.1015 1.2949 0.022 Uiso d R 1 1
H H7B -0.0139 0.1142 1.2109 0.022 Uiso d R 1 1
C C1 0.13799(14) 0.09517(6) 1.0497(2) 0.0111(3) Uani d . 1 1
C C2 0.24752(14) 0.09817(6) 0.9777(2) 0.0095(3) Uani d . 1 1
C C3 0.31776(14) 0.05901(6) 0.9818(2) 0.0104(3) Uani d . 1 1
H H3 0.2960 0.0308 1.0287 0.013 Uiso calc R 1 1
C C4 0.41943(14) 0.06124(6) 0.9173(2) 0.0105(3) Uani d . 1 1
H H4 0.4670 0.0345 0.9226 0.013 Uiso calc R 1 1
C C5 0.45337(14) 0.10207(6) 0.8447(2) 0.0091(3) Uani d . 1 1
C C6 0.38271(15) 0.14143(6) 0.8418(2) 0.0114(3) Uani d . 1 1
H H6 0.4040 0.1696 0.7939 0.014 Uiso calc R 1 1
C C7 0.28132(15) 0.13946(6) 0.9089(2) 0.0115(3) Uani d . 1 1
H H7 0.2349 0.1665 0.9076 0.014 Uiso calc R 1 1
C C8 0.55976(14) 0.10153(6) 0.7698(2) 0.0091(3) Uani d . 1 1
C C9 0.65468(14) 0.07752(6) 0.8452(2) 0.0098(3) Uani d . 1 1
H H9 0.6532 0.0643 0.9494 0.012 Uiso calc R 1 1
C C10 0.75144(14) 0.07269(6) 0.7696(2) 0.0094(3) Uani d . 1 1
C C11 0.75467(14) 0.09244(6) 0.6175(2) 0.0094(3) Uani d . 1 1
H H11 0.8198 0.0883 0.5644 0.011 Uiso calc R 1 1
C C12 0.66259(14) 0.11828(6) 0.5427(2) 0.0097(3) Uani d . 1 1
C C13 0.56578(14) 0.12273(6) 0.6197(2) 0.0101(3) Uani d . 1 1
H H13 0.5031 0.1404 0.5695 0.012 Uiso calc R 1 1
C C14 0.85199(14) 0.04619(6) 0.8542(2) 0.0105(3) Uani d . 1 1
C C15 0.66563(15) 0.13901(6) 0.3757(2) 0.0117(3) Uani d . 1 1
C C16 0.70256(16) 0.30819(6) 0.4797(2) 0.0133(3) Uani d . 1 1
H H16 0.6598 0.3261 0.5459 0.016 Uiso calc R 1 1
C C17 0.75336(15) 0.25179(6) 0.3302(2) 0.0122(3) Uani d . 1 1
H H17 0.7545 0.2232 0.2729 0.015 Uiso calc R 1 1
C C18 0.80361(15) 0.32108(6) 0.4342(2) 0.0126(3) Uani d . 1 1
H H18 0.8445 0.3490 0.4627 0.015 Uiso calc R 1 1
C C19 0.92985(14) 0.28560(6) 0.2503(2) 0.0107(3) Uani d . 1 1
C C20 0.97863(15) 0.24414(6) 0.2044(2) 0.0117(3) Uani d . 1 1
H H20 0.9495 0.2149 0.2331 0.014 Uiso calc R 1 1
C C21 1.07026(15) 0.24589(6) 0.1165(2) 0.0111(3) Uani d . 1 1
H H21 1.1029 0.2179 0.0827 0.013 Uiso calc R 1 1
C C22 1.11322(14) 0.28908(6) 0.0789(2) 0.0104(3) Uani d . 1 1
C C23 1.06492(15) 0.33038(6) 0.1254(2) 0.0144(3) Uani d . 1 1
H H23 1.0953 0.3596 0.0994 0.017 Uiso calc R 1 1
C C24 0.97248(15) 0.32858(7) 0.2098(2) 0.0146(3) Uani d . 1 1
H H24 0.9383 0.3566 0.2399 0.017 Uiso calc R 1 1
C C25 1.32906(15) 0.32151(7) -0.1601(2) 0.0139(3) Uani d . 1 1
H H25 1.3625 0.3401 -0.2350 0.017 Uiso calc R 1 1
C C26 1.22275(15) 0.32740(6) -0.1197(2) 0.0134(3) Uani d . 1 1
H H26 1.1691 0.3505 -0.1603 0.016 Uiso calc R 1 1
C C27 1.30590(15) 0.26771(6) 0.0158(2) 0.0120(3) Uani d . 1 1
H H27 1.3188 0.2419 0.0873 0.014 Uiso calc R 1 1
C C28 -0.22366(14) 0.01725(6) 1.3295(2) 0.0108(3) Uani d . 1 1
H H28 -0.2542 0.0452 1.2803 0.013 Uiso calc R 1 1
C C29 -0.20707(15) -0.04820(6) 1.4687(2) 0.0139(3) Uani d . 1 1
H H29 -0.2225 -0.0741 1.5334 0.017 Uiso calc R 1 1
C C30 -0.10960(15) -0.03994(6) 1.4053(2) 0.0130(3) Uani d . 1 1
H H30 -0.0442 -0.0593 1.4187 0.016 Uiso calc R 1 1
C C31 -0.42129(15) -0.02730(6) 1.5974(2) 0.0116(3) Uani d . 1 1
H H31 -0.3674 -0.0458 1.6639 0.014 Uiso calc R 1 1
C C32 -0.39096(14) -0.00537(6) 1.4607(2) 0.0101(3) Uani d . 1 1
C C33 -0.46940(15) 0.02215(6) 1.3637(2) 0.0118(3) Uani d . 1 1
H H33 -0.4482 0.0374 1.2712 0.014 Uiso calc R 1 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 N5 . . 170.66(7) y
O1 Cu1 O5 . 3_657 87.05(6) y
N5 Cu1 O5 . 3_657 87.73(6) y
O1 Cu1 O6 . 1_455 99.74(6) y
N5 Cu1 O6 . 1_455 89.57(6) y
O5 Cu1 O6 3_657 1_455 128.25(6) y
O1 Cu1 O7 . . 87.37(6) y
N5 Cu1 O7 . . 92.46(6) y
O5 Cu1 O7 3_657 . 144.84(6) y
O6 Cu1 O7 1_455 . 86.91(5) y
N1 Cu2 N4 . 4_466 165.39(7) y
N1 Cu2 O3 . . 98.20(6) y
N4 Cu2 O3 4_466 . 95.78(6) y
C17 N1 C16 . . 106.65(15) ?
C17 N1 Cu2 . . 124.77(13) ?
C16 N1 Cu2 . . 128.14(13) ?
C17 N2 C18 . . 107.55(15) ?
C17 N2 C19 . . 126.68(15) ?
C18 N2 C19 . . 125.51(15) ?
C27 N3 C26 . . 107.33(15) ?
C27 N3 C22 . . 127.24(15) ?
C26 N3 C22 . . 125.06(15) ?
C27 N4 C25 . . 106.46(15) ?
C27 N4 Cu2 . 4_665 130.66(14) ?
C25 N4 Cu2 . 4_665 122.63(12) ?
C28 N5 C30 . . 106.92(14) ?
C28 N5 Cu1 . . 126.42(12) ?
C30 N5 Cu1 . . 126.65(12) ?
C28 N6 C29 . . 107.09(14) ?
C28 N6 C32 . . 126.76(15) ?
C29 N6 C32 . . 126.15(15) ?
C1 O1 Cu1 . . 132.56(12) ?
C15 O3 Cu2 . . 127.17(13) ?
C14 O5 Cu1 . 3_657 126.98(12) ?
C14 O6 Cu1 . 1_655 137.10(12) ?
Cu1 O7 H7A . . 109.5 ?
Cu1 O7 H7B . . 98.0 ?
H7A O7 H7B . . 113.8 ?
O2 C1 O1 . . 125.82(16) ?
O2 C1 C2 . . 120.22(15) ?
O1 C1 C2 . . 113.93(15) ?
C3 C2 C7 . . 119.06(15) ?
C3 C2 C1 . . 119.37(15) ?
C7 C2 C1 . . 121.56(15) ?
C4 C3 C2 . . 120.17(16) ?
C4 C3 H3 . . 119.9 ?
C2 C3 H3 . . 119.9 ?
C3 C4 C5 . . 121.47(16) ?
C3 C4 H4 . . 119.3 ?
C5 C4 H4 . . 119.3 ?
C4 C5 C6 . . 118.11(15) ?
C4 C5 C8 . . 119.00(15) ?
C6 C5 C8 . . 122.86(15) ?
C7 C6 C5 . . 120.48(16) ?
C7 C6 H6 . . 119.8 ?
C5 C6 H6 . . 119.8 ?
C6 C7 C2 . . 120.68(16) ?
C6 C7 H7 . . 119.7 ?
C2 C7 H7 . . 119.7 ?
C9 C8 C13 . . 118.67(15) ?
C9 C8 C5 . . 119.87(15) ?
C13 C8 C5 . . 121.37(15) ?
C10 C9 C8 . . 120.80(16) ?
C10 C9 H9 . . 119.6 ?
C8 C9 H9 . . 119.6 ?
C9 C10 C11 . . 119.87(16) ?
C9 C10 C14 . . 119.34(15) ?
C11 C10 C14 . . 120.79(15) ?
C10 C11 C12 . . 120.31(15) ?
C10 C11 H11 . . 119.8 ?
C12 C11 H11 . . 119.8 ?
C11 C12 C13 . . 119.22(16) ?
C11 C12 C15 . . 120.13(15) ?
C13 C12 C15 . . 120.57(15) ?
C12 C13 C8 . . 121.02(16) ?
C12 C13 H13 . . 119.5 ?
C8 C13 H13 . . 119.5 ?
O6 C14 O5 . . 127.06(17) ?
O6 C14 C10 . . 116.96(15) ?
O5 C14 C10 . . 115.98(16) ?
O4 C15 O3 . . 124.64(17) ?
O4 C15 C12 . . 117.66(16) ?
O3 C15 C12 . . 117.69(15) ?
C18 C16 N1 . . 109.32(16) ?
C18 C16 H16 . . 125.3 ?
N1 C16 H16 . . 125.3 ?
N1 C17 N2 . . 110.43(16) ?
N1 C17 H17 . . 124.8 ?
N2 C17 H17 . . 124.8 ?
C16 C18 N2 . . 106.04(16) ?
C16 C18 H18 . . 127.0 ?
N2 C18 H18 . . 127.0 ?
C24 C19 C20 . . 120.52(16) ?
C24 C19 N2 . . 118.32(16) ?
C20 C19 N2 . . 121.15(16) ?
C21 C20 C19 . . 119.73(16) ?
C21 C20 H20 . . 120.1 ?
C19 C20 H20 . . 120.1 ?
C22 C21 C20 . . 119.20(16) ?
C22 C21 H21 . . 120.4 ?
C20 C21 H21 . . 120.4 ?
C21 C22 C23 . . 120.99(16) ?
C21 C22 N3 . . 121.62(16) ?
C23 C22 N3 . . 117.38(15) ?
C24 C23 C22 . . 119.72(17) ?
C24 C23 H23 . . 120.1 ?
C22 C23 H23 . . 120.1 ?
C23 C24 C19 . . 119.82(17) ?
C23 C24 H24 . . 120.1 ?
C19 C24 H24 . . 120.1 ?
C26 C25 N4 . . 109.24(16) ?
C26 C25 H25 . . 125.4 ?
N4 C25 H25 . . 125.4 ?
C25 C26 N3 . . 106.30(16) ?
C25 C26 H26 . . 126.9 ?
N3 C26 H26 . . 126.9 ?
N4 C27 N3 . . 110.67(16) ?
N4 C27 H27 . . 124.7 ?
N3 C27 H27 . . 124.7 ?
N5 C28 N6 . . 110.56(15) ?
N5 C28 H28 . . 124.7 ?
N6 C28 H28 . . 124.7 ?
C30 C29 N6 . . 106.55(15) ?
C30 C29 H29 . . 126.7 ?
N6 C29 H29 . . 126.7 ?
C29 C30 N5 . . 108.87(15) ?
C29 C30 H30 . . 125.6 ?
N5 C30 H30 . . 125.6 ?
C33 C31 C32 3_458 . 119.85(16) ?
C33 C31 H31 3_458 . 120.1 ?
C32 C31 H31 . . 120.1 ?
C31 C32 C33 . . 120.25(15) ?
C31 C32 N6 . . 119.31(16) ?
C33 C32 N6 . . 120.44(15) ?
C31 C33 C32 3_458 . 119.90(16) ?
C31 C33 H33 3_458 . 120.1 ?
C32 C33 H33 . . 120.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 1.9286(14) y
Cu1 N5 . 1.9654(15) y
Cu1 O5 3_657 1.9786(13) y
Cu1 O6 1_455 2.1160(15) y
Cu1 O7 . 2.1563(14) y
Cu2 N1 . 1.8860(16) y
Cu2 N4 4_466 1.8945(16) y
Cu2 O3 . 2.2266(14) y
N1 C17 . 1.327(2) ?
N1 C16 . 1.386(2) ?
N2 C17 . 1.356(2) ?
N2 C18 . 1.392(2) ?
N2 C19 . 1.424(2) ?
N3 C27 . 1.358(2) ?
N3 C26 . 1.385(2) ?
N3 C22 . 1.429(2) ?
N4 C27 . 1.326(2) ?
N4 C25 . 1.384(2) ?
N4 Cu2 4_665 1.8945(16) ?
N5 C28 . 1.320(2) ?
N5 C30 . 1.378(2) ?
N6 C28 . 1.355(2) ?
N6 C29 . 1.382(2) ?
N6 C32 . 1.424(2) ?
O1 C1 . 1.274(2) ?
O2 C1 . 1.249(2) ?
O3 C15 . 1.261(2) ?
O4 C15 . 1.260(2) ?
O5 C14 . 1.269(2) ?
O5 Cu1 3_657 1.9786(13) ?
O6 C14 . 1.249(2) ?
O6 Cu1 1_655 2.1160(15) ?
O7 H7A . 0.8400 ?
O7 H7B . 0.8688 ?
C1 C2 . 1.509(2) ?
C2 C3 . 1.397(2) ?
C2 C7 . 1.398(2) ?
C3 C4 . 1.390(2) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.402(2) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.405(2) ?
C5 C8 . 1.486(2) ?
C6 C7 . 1.398(2) ?
C6 H6 . 0.9500 ?
C7 H7 . 0.9500 ?
C8 C9 . 1.398(2) ?
C8 C13 . 1.403(2) ?
C9 C10 . 1.393(2) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.395(2) ?
C10 C14 . 1.509(2) ?
C11 C12 . 1.398(2) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.398(2) ?
C12 C15 . 1.520(2) ?
C13 H13 . 0.9500 ?
C16 C18 . 1.360(2) ?
C16 H16 . 0.9500 ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 C24 . 1.391(2) ?
C19 C20 . 1.398(2) ?
C20 C21 . 1.395(2) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.391(2) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.394(2) ?
C23 C24 . 1.384(2) ?
C23 H23 . 0.9500 ?
C24 H24 . 0.9500 ?
C25 C26 . 1.363(2) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C27 H27 . 0.9500 ?
C28 H28 . 0.9500 ?
C29 C30 . 1.359(2) ?
C29 H29 . 0.9500 ?
C30 H30 . 0.9500 ?
C31 C33 3_458 1.390(2) ?
C31 C32 . 1.392(2) ?
C31 H31 . 0.9500 ?
C32 C33 . 1.394(2) ?
C33 C31 3_458 1.390(2) ?
C33 H33 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O7 H7B O2 . 0.87 1.88 2.702(2) 158.3 n
O7 H7A O4 1_456 0.84 1.90 2.712(2) 162.2 n
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N4 Cu2 N1 C17 4_466 . -146.0(2)
O3 Cu2 N1 C17 . . 17.12(17)
N4 Cu2 N1 C16 4_466 . 25.3(4)
O3 Cu2 N1 C16 . . -171.60(16)
O5 Cu1 N5 C28 3_657 . -169.93(16)
O6 Cu1 N5 C28 1_455 . -41.62(16)
O7 Cu1 N5 C28 . . 45.27(16)
O5 Cu1 N5 C30 3_657 . 8.66(16)
O6 Cu1 N5 C30 1_455 . 136.97(16)
O7 Cu1 N5 C30 . . -136.15(16)
O5 Cu1 O1 C1 3_657 . 180.0(2)
O6 Cu1 O1 C1 1_455 . 51.6(2)
O7 Cu1 O1 C1 . . -34.8(2)
N1 Cu2 O3 C15 . . 57.82(15)
N4 Cu2 O3 C15 4_466 . -126.41(15)
Cu1 O1 C1 O2 . . 8.6(3)
Cu1 O1 C1 C2 . . -173.20(14)
O2 C1 C2 C3 . . 178.45(17)
O1 C1 C2 C3 . . 0.2(2)
O2 C1 C2 C7 . . -0.7(3)
O1 C1 C2 C7 . . -178.96(17)
C7 C2 C3 C4 . . -0.3(3)
C1 C2 C3 C4 . . -179.44(16)
C2 C3 C4 C5 . . -1.1(3)
C3 C4 C5 C6 . . 1.4(3)
C3 C4 C5 C8 . . -176.59(16)
C4 C5 C6 C7 . . -0.4(3)
C8 C5 C6 C7 . . 177.56(17)
C5 C6 C7 C2 . . -1.0(3)
C3 C2 C7 C6 . . 1.3(3)
C1 C2 C7 C6 . . -179.54(17)
C4 C5 C8 C9 . . -39.6(2)
C6 C5 C8 C9 . . 142.53(18)
C4 C5 C8 C13 . . 137.15(18)
C6 C5 C8 C13 . . -40.8(3)
C13 C8 C9 C10 . . -3.1(3)
C5 C8 C9 C10 . . 173.64(16)
C8 C9 C10 C11 . . 0.7(3)
C8 C9 C10 C14 . . -179.51(16)
C9 C10 C11 C12 . . 2.0(3)
C14 C10 C11 C12 . . -177.78(16)
C10 C11 C12 C13 . . -2.2(3)
C10 C11 C12 C15 . . -178.92(16)
C11 C12 C13 C8 . . -0.3(3)
C15 C12 C13 C8 . . 176.44(16)
C9 C8 C13 C12 . . 2.9(3)
C5 C8 C13 C12 . . -173.82(16)
Cu1 O6 C14 O5 1_655 . 17.6(3)
Cu1 O6 C14 C10 1_655 . -161.66(13)
Cu1 O5 C14 O6 3_657 . 32.0(3)
Cu1 O5 C14 C10 3_657 . -148.66(12)
C9 C10 C14 O6 . . -25.3(2)
C11 C10 C14 O6 . . 154.48(17)
C9 C10 C14 O5 . . 155.36(16)
C11 C10 C14 O5 . . -24.9(2)
Cu2 O3 C15 O4 . . -117.94(19)
Cu2 O3 C15 C12 . . 63.0(2)
C11 C12 C15 O4 . . 5.9(3)
C13 C12 C15 O4 . . -170.78(17)
C11 C12 C15 O3 . . -174.94(16)
C13 C12 C15 O3 . . 8.4(3)
C17 N1 C16 C18 . . -0.1(2)
Cu2 N1 C16 C18 . . -172.67(13)
C16 N1 C17 N2 . . -0.4(2)
Cu2 N1 C17 N2 . . 172.42(12)
C18 N2 C17 N1 . . 0.8(2)
C19 N2 C17 N1 . . -173.54(16)
N1 C16 C18 N2 . . 0.6(2)
C17 N2 C18 C16 . . -0.9(2)
C19 N2 C18 C16 . . 173.57(16)
C17 N2 C19 C24 . . 149.86(18)
C18 N2 C19 C24 . . -23.5(3)
C17 N2 C19 C20 . . -29.4(3)
C18 N2 C19 C20 . . 157.17(17)
C24 C19 C20 C21 . . -0.4(3)
N2 C19 C20 C21 . . 178.83(16)
C19 C20 C21 C22 . . 1.4(3)
C20 C21 C22 C23 . . -1.1(3)
C20 C21 C22 N3 . . 178.56(16)
C27 N3 C22 C21 . . -43.5(3)
C26 N3 C22 C21 . . 144.46(19)
C27 N3 C22 C23 . . 136.17(19)
C26 N3 C22 C23 . . -35.9(3)
C21 C22 C23 C24 . . -0.3(3)
N3 C22 C23 C24 . . -179.93(17)
C22 C23 C24 C19 . . 1.3(3)
C20 C19 C24 C23 . . -0.9(3)
N2 C19 C24 C23 . . 179.78(17)
C27 N4 C25 C26 . . 0.0(2)
Cu2 N4 C25 C26 4_665 . -174.73(13)
N4 C25 C26 N3 . . -0.1(2)
C27 N3 C26 C25 . . 0.1(2)
C22 N3 C26 C25 . . 173.52(16)
C25 N4 C27 N3 . . 0.0(2)
Cu2 N4 C27 N3 4_665 . 174.23(13)
C26 N3 C27 N4 . . -0.1(2)
C22 N3 C27 N4 . . -173.32(16)
C30 N5 C28 N6 . . 0.2(2)
Cu1 N5 C28 N6 . . 179.01(12)
C29 N6 C28 N5 . . -0.4(2)
C32 N6 C28 N5 . . 179.32(16)
C28 N6 C29 C30 . . 0.4(2)
C32 N6 C29 C30 . . -179.29(17)
N6 C29 C30 N5 . . -0.3(2)
C28 N5 C30 C29 . . 0.1(2)
Cu1 N5 C30 C29 . . -178.73(13)
C33 C31 C32 C33 3_458 . 0.7(3)
C33 C31 C32 N6 3_458 . -178.97(16)
C28 N6 C32 C31 . . -157.00(18)
C29 N6 C32 C31 . . 22.7(3)
C28 N6 C32 C33 . . 23.3(3)
C29 N6 C32 C33 . . -157.00(18)
C31 C32 C33 C31 . 3_458 -0.7(3)
N6 C32 C33 C31 . 3_458 178.96(16)
