#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/67/2206780.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_2206780
loop_
_publ_author_name
'Li, Chuanbi'
'Liu, Bo'
'Gao, Guanggang'
'Che, Guangbo'
_publ_section_title
;
 Hydrogen bonding and π--π stacking in
 di-μ-isophthalato-bis[bis(isonicotinamide)copper(II)] trihydrate
;
_journal_coeditor_code           RN6055
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1705
_journal_page_last               m1707
_journal_paper_doi               10.1107/S1600536805024645
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu2 (C8 H4 O4)2  (C6 H6 N2 O)4], 3H2 O'
_chemical_formula_moiety         'C40 H32 Cu2 N8 O12, 3H2 O'
_chemical_formula_sum            'C40 H38 Cu2 N8 O15'
_chemical_formula_weight         997.86
_chemical_name_systematic
;
di-μ-isophthalato-bis[bis(isonicotinamide)copper(II)] trihydrate
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.6425(12)
_cell_angle_beta                 99.8511(13)
_cell_angle_gamma                109.6652(11)
_cell_formula_units_Z            2
_cell_length_a                   10.0909(7)
_cell_length_b                   12.7898(9)
_cell_length_c                   17.5601(12)
_cell_measurement_reflns_used    10290
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.72
_cell_volume                     2072.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12901
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         9109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0445
_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)+(0.021P)²+0.9P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                6542
_reflns_number_total             9109
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rn6055.cif
_cod_data_source_block           I
_cod_database_code               2206780
_cod_database_fobs_code          2206780
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_type_symbol
Cu1 0.85425(3) -0.53720(3) 0.819636(19) 0.02509(10) Uani d . 1 Cu
Cu2 1.14283(3) -0.43811(3) 0.671911(19) 0.02604(10) Uani d . 1 Cu
N7 1.0699(2) -0.60625(18) 0.63251(13) 0.0260(5) Uani d . 1 N
N6 1.2144(2) -0.27464(18) 0.72413(13) 0.0285(5) Uani d . 1 N
N2 0.9620(2) -0.37792(17) 0.87744(13) 0.0273(5) Uani d . 1 N
N3 0.7464(2) -0.69335(18) 0.75504(13) 0.0282(5) Uani d . 1 N
C29 0.9447(3) -0.6649(2) 0.58117(16) 0.0325(7) Uani d . 1 C
H29 0.8924 -0.6256 0.5561 0.039 Uiso calc R 1 H
C1 1.3829(3) -0.5667(2) 0.86615(15) 0.0230(6) Uani d . 1 C
H1 1.4013 -0.5325 0.8228 0.028 Uiso calc R 1 H
C8 1.1411(3) -0.5459(2) 0.84170(16) 0.0245(6) Uani d . 1 C
C2 1.4874(3) -0.5995(2) 0.90949(15) 0.0224(6) Uani d . 1 C
C9 0.8522(3) -0.4364(2) 0.64600(15) 0.0232(6) Uani d . 1 C
C7 1.2513(3) -0.5850(2) 0.88771(15) 0.0231(6) Uani d . 1 C
C6 1.2248(3) -0.6367(2) 0.95208(16) 0.0281(6) Uani d . 1 C
H6 1.1360 -0.6512 0.9656 0.034 Uiso calc R 1 H
C4 1.4605(3) -0.6480(2) 0.97474(15) 0.0266(6) Uani d . 1 C
H4 1.5309 -0.6683 1.0044 0.032 Uiso calc R 1 H
C10 0.7396(3) -0.4017(2) 0.59801(15) 0.0220(5) Uani d . 1 C
C5 1.3294(3) -0.6670(2) 0.99667(16) 0.0289(6) Uani d . 1 C
H5 1.3119 -0.6998 1.0407 0.035 Uiso calc R 1 H
C23 0.7876(3) -0.7804(2) 0.76497(18) 0.0367(7) Uani d . 1 C
H23 0.8722 -0.7684 0.8013 0.044 Uiso calc R 1 H
C40 0.8908(3) -0.7810(2) 0.56424(18) 0.0374(7) Uani d . 1 C
H40 0.8037 -0.8189 0.5286 0.045 Uiso calc R 1 H
C38 0.9674(3) -0.8408(2) 0.60073(18) 0.0371(7) Uani d . 1 C
C36 1.1459(3) -0.6651(2) 0.66525(16) 0.0312(6) Uani d . 1 C
H36 1.2351 -0.6254 0.6986 0.037 Uiso calc R 1 H
C30 1.1747(3) -0.1983(2) 0.68907(18) 0.0381(7) Uani d . 1 C
H30 1.1087 -0.2228 0.6412 0.046 Uiso calc R 1 H
C37 1.0987(3) -0.7804(2) 0.65204(17) 0.0341(7) Uani d . 1 C
H37 1.1538 -0.8176 0.6771 0.041 Uiso calc R 1 H
C34 1.3682(3) -0.1242(2) 0.82790(18) 0.0381(7) Uani d . 1 C
H34 1.4351 -0.1013 0.8754 0.046 Uiso calc R 1 H
C25 0.5850(3) -0.9078(2) 0.66917(17) 0.0346(7) Uani d . 1 C
C32 1.3264(3) -0.0460(2) 0.79050(18) 0.0346(7) Uani d . 1 C
C21 1.1350(3) -0.2445(2) 0.98401(17) 0.0343(7) Uani d . 1 C
H21 1.2022 -0.2311 1.0307 0.041 Uiso calc R 1 H
C17 0.9343(3) -0.2917(2) 0.84979(18) 0.0375(7) Uani d . 1 C
H17 0.8641 -0.3074 0.8041 0.045 Uiso calc R 1 H
C27 0.5428(3) -0.8171(2) 0.65836(18) 0.0436(8) Uani d . 1 C
H27 0.4595 -0.8268 0.6217 0.052 Uiso calc R 1 H
C33 1.3849(4) 0.0790(3) 0.82118(19) 0.0415(8) Uani d . 1 C
C35 1.3091(3) -0.2363(2) 0.79359(17) 0.0355(7) Uani d . 1 C
H35 1.3363 -0.2881 0.8199 0.043 Uiso calc R 1 H
C28 0.6237(3) -0.7133(2) 0.70169(18) 0.0421(8) Uani d . 1 C
H28 0.5927 -0.6536 0.6940 0.050 Uiso calc R 1 H
C19 1.1080(3) -0.1554(2) 0.95457(18) 0.0338(7) Uani d . 1 C
C22 1.0626(3) -0.3525(2) 0.94441(16) 0.0317(6) Uani d . 1 C
H22 1.0839 -0.4108 0.9648 0.038 Uiso calc R 1 H
C31 1.2267(3) -0.0850(2) 0.72019(18) 0.0405(8) Uani d . 1 C
H31 1.1947 -0.0354 0.6939 0.049 Uiso calc R 1 H
C24 0.7104(3) -0.8883(2) 0.72367(19) 0.0410(8) Uani d . 1 C
H24 0.7428 -0.9469 0.7326 0.049 Uiso calc R 1 H
C18 1.0044(3) -0.1814(2) 0.88560(19) 0.0411(8) Uani d . 1 C
H18 0.9824 -0.1243 0.8637 0.049 Uiso calc R 1 H
C26 0.4912(4) -1.0216(3) 0.62202(19) 0.0457(8) Uani d . 1 C
C20 1.1919(4) -0.0375(3) 0.9973(2) 0.0489(9) Uani d . 1 C
C39 0.9148(4) -0.9677(3) 0.5934(2) 0.0586(11) Uani d . 1 C
C13 0.3684(3) -0.3917(2) 0.60512(16) 0.0252(6) Uani d . 1 C
C3 1.6294(3) -0.5820(2) 0.88655(16) 0.0244(6) Uani d . 1 C
C12 0.5069(3) -0.3805(2) 0.57966(15) 0.0235(6) Uani d . 1 C
C11 0.6114(3) -0.4143(2) 0.62214(15) 0.0237(6) Uani d . 1 C
H11 0.5952 -0.4455 0.6669 0.028 Uiso calc R 1 H
C14 0.5309(3) -0.3373(2) 0.51227(15) 0.0284(6) Uani d . 1 C
H14 0.4610 -0.3160 0.4832 0.034 Uiso calc R 1 H
C16 0.7624(3) -0.3567(2) 0.53070(16) 0.0292(6) Uani d . 1 C
H16 0.8481 -0.3476 0.5145 0.035 Uiso calc R 1 H
C15 0.6576(3) -0.3252(2) 0.48724(17) 0.0322(6) Uani d . 1 C
H15 0.6724 -0.2961 0.4416 0.039 Uiso calc R 1 H
O4 1.1773(2) -0.48180(16) 0.79492(11) 0.0317(4) Uani d . 1 O
O6 0.8293(2) -0.47316(17) 0.70611(12) 0.0391(5) Uani d . 1 O
O3 1.01672(19) -0.58179(15) 0.85759(12) 0.0321(5) Uani d . 1 O
O9 1.2787(3) -0.0207(2) 1.06012(16) 0.0733(9) Uani d . 1 O
N1 1.1704(3) 0.0458(2) 0.96495(19) 0.0662(10) Uani d . 1 N
H1A 1.2175 0.1144 0.9876 0.079 Uiso calc R 1 H
H1B 1.1093 0.0316 0.9212 0.079 Uiso calc R 1 H
N8 0.8025(4) -1.0281(2) 0.5373(2) 0.0761(11) Uani d . 1 N
H8A 0.7681 -1.1002 0.5333 0.091 Uiso calc R 1 H
H8B 0.7634 -0.9954 0.5046 0.091 Uiso calc R 1 H
N5 1.5086(3) 0.1199(2) 0.87421(17) 0.0532(8) Uani d . 1 N
H5A 1.5464 0.1909 0.8923 0.064 Uiso calc R 1 H
H5B 1.5507 0.0754 0.8904 0.064 Uiso calc R 1 H
O10 0.3938(3) -1.0299(2) 0.56774(15) 0.0796(10) Uani d . 1 O
O12 0.9725(4) -1.0112(2) 0.6405(2) 0.1106(14) Uani d . 1 O
O11 1.3204(3) 0.13879(18) 0.79610(16) 0.0632(7) Uani d . 1 O
O5 0.96438(19) -0.42416(16) 0.61892(11) 0.0324(5) Uani d . 1 O
N4 0.5176(3) -1.1105(2) 0.64262(18) 0.0560(8) Uani d . 1 N
H4A 0.4650 -1.1767 0.6173 0.067 Uiso calc R 1 H
H4B 0.5873 -1.1020 0.6813 0.067 Uiso calc R 1 H
O2 1.7077(2) -0.62947(17) 0.91849(12) 0.0375(5) Uani d . 1 O
O8 0.2802(2) -0.35998(18) 0.56429(12) 0.0425(5) Uani d . 1 O
O1 1.66369(19) -0.52172(14) 0.83445(11) 0.0276(4) Uani d . 1 O
O7 0.34834(19) -0.42901(15) 0.66843(11) 0.0276(4) Uani d . 1 O
OW3 0.5791(2) -0.33497(17) 0.80320(12) 0.0454(6) Uani d . 1 O
HW6 0.6050 -0.3889 0.8147 0.054 Uiso d R 1 H
HW5 0.5104 -0.3610 0.7627 0.054 Uiso d R 1 H
OW2 1.2853(3) 0.1154(2) 1.20693(19) 0.0910(10) Uani d D 1 O
HW1 1.2556 0.1337 1.2471 0.109 Uiso d RD 1 H
HW2 1.3347 0.1773 1.1948 0.109 Uiso d RD 1 H
OW1 1.0293(3) 0.0719(2) 0.81552(18) 0.0929(10) Uani d . 1 O
HW3 0.9850 0.0579 0.8526 0.112 Uiso d R 1 H
HW4 0.9978 0.0132 0.7808 0.112 Uiso d R 1 H
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
O3 Cu1 N2 . . 91.51(8)
O3 Cu1 N3 . . 89.99(8)
N2 Cu1 N3 . . 176.35(9)
O3 Cu1 O1 . 1_455 148.86(8)
N2 Cu1 O1 . 1_455 89.50(8)
N3 Cu1 O1 . 1_455 90.94(8)
O3 Cu1 O6 . . 121.70(8)
N2 Cu1 O6 . . 90.30(8)
N3 Cu1 O6 . . 86.09(8)
O1 Cu1 O6 1_455 . 89.41(7)
O5 Cu2 N7 . . 92.72(8)
O5 Cu2 N6 . . 89.78(8)
N7 Cu2 N6 . . 173.22(9)
O5 Cu2 O7 . 1_655 147.80(8)
N7 Cu2 O7 . 1_655 89.62(8)
N6 Cu2 O7 . 1_655 91.62(8)
O5 Cu2 O4 . . 123.53(7)
N7 Cu2 O4 . . 86.33(8)
N6 Cu2 O4 . . 87.03(8)
O7 Cu2 O4 1_655 . 88.66(7)
C36 N7 C29 . . 117.4(2)
C36 N7 Cu2 . . 117.47(18)
C29 N7 Cu2 . . 124.90(18)
C30 N6 C35 . . 116.6(2)
C30 N6 Cu2 . . 121.30(19)
C35 N6 Cu2 . . 122.00(18)
C17 N2 C22 . . 116.8(2)
C17 N2 Cu1 . . 120.22(19)
C22 N2 Cu1 . . 122.96(18)
C23 N3 C28 . . 117.1(2)
C23 N3 Cu1 . . 122.90(19)
C28 N3 Cu1 . . 119.91(18)
N7 C29 C40 . . 122.5(3)
N7 C29 H29 . . 118.8
C40 C29 H29 . . 118.8
C7 C1 C2 . . 120.2(2)
C7 C1 H1 . . 119.9
C2 C1 H1 . . 119.9
O4 C8 O3 . . 125.7(2)
O4 C8 C7 . . 119.4(2)
O3 C8 C7 . . 114.9(2)
C4 C2 C1 . . 119.5(2)
C4 C2 C3 . . 119.4(2)
C1 C2 C3 . . 121.1(2)
O6 C9 O5 . . 125.7(2)
O6 C9 C10 . . 118.9(2)
O5 C9 C10 . . 115.3(2)
C6 C7 C1 . . 119.4(2)
C6 C7 C8 . . 121.0(2)
C1 C7 C8 . . 119.6(2)
C7 C6 C5 . . 120.8(3)
C7 C6 H6 . . 119.6
C5 C6 H6 . . 119.6
C2 C4 C5 . . 120.7(2)
C2 C4 H4 . . 119.6
C5 C4 H4 . . 119.6
C16 C10 C11 . . 119.5(2)
C16 C10 C9 . . 121.0(2)
C11 C10 C9 . . 119.5(2)
C6 C5 C4 . . 119.3(3)
C6 C5 H5 . . 120.3
C4 C5 H5 . . 120.3
N3 C23 C24 . . 123.0(3)
N3 C23 H23 . . 118.5
C24 C23 H23 . . 118.5
C29 C40 C38 . . 119.5(3)
C29 C40 H40 . . 120.2
C38 C40 H40 . . 120.2
C40 C38 C37 . . 118.1(3)
C40 C38 C39 . . 125.0(3)
C37 C38 C39 . . 116.8(3)
N7 C36 C37 . . 123.4(3)
N7 C36 H36 . . 118.3
C37 C36 H36 . . 118.3
N6 C30 C31 . . 123.5(3)
N6 C30 H30 . . 118.3
C31 C30 H30 . . 118.3
C36 C37 C38 . . 119.0(3)
C36 C37 H37 . . 120.5
C38 C37 H37 . . 120.5
C35 C34 C32 . . 119.2(3)
C35 C34 H34 . . 120.4
C32 C34 H34 . . 120.4
C24 C25 C27 . . 117.6(3)
C24 C25 C26 . . 124.0(3)
C27 C25 C26 . . 118.4(3)
C31 C32 C34 . . 117.7(3)
C31 C32 C33 . . 118.0(3)
C34 C32 C33 . . 124.2(3)
C22 C21 C19 . . 120.1(3)
C22 C21 H21 . . 120.0
C19 C21 H21 . . 120.0
N2 C17 C18 . . 123.3(3)
N2 C17 H17 . . 118.3
C18 C17 H17 . . 118.3
C28 C27 C25 . . 119.8(3)
C28 C27 H27 . . 120.1
C25 C27 H27 . . 120.1
O11 C33 N5 . . 122.6(3)
O11 C33 C32 . . 120.2(3)
N5 C33 C32 . . 117.2(3)
N6 C35 C34 . . 123.4(3)
N6 C35 H35 . . 118.3
C34 C35 H35 . . 118.3
N3 C28 C27 . . 123.0(3)
N3 C28 H28 . . 118.5
C27 C28 H28 . . 118.5
C21 C19 C18 . . 117.0(3)
C21 C19 C20 . . 119.3(3)
C18 C19 C20 . . 123.7(3)
N2 C22 C21 . . 123.0(2)
N2 C22 H22 . . 118.5
C21 C22 H22 . . 118.5
C32 C31 C30 . . 119.6(3)
C32 C31 H31 . . 120.2
C30 C31 H31 . . 120.2
C25 C24 C23 . . 119.4(3)
C25 C24 H24 . . 120.3
C23 C24 H24 . . 120.3
C17 C18 C19 . . 119.8(3)
C17 C18 H18 . . 120.1
C19 C18 H18 . . 120.1
O10 C26 N4 . . 122.0(3)
O10 C26 C25 . . 120.2(3)
N4 C26 C25 . . 117.8(3)
O9 C20 N1 . . 122.1(3)
O9 C20 C19 . . 120.3(3)
N1 C20 C19 . . 117.6(3)
O12 C39 N8 . . 121.6(3)
O12 C39 C38 . . 120.0(3)
N8 C39 C38 . . 118.3(3)
O8 C13 O7 . . 122.8(2)
O8 C13 C12 . . 118.1(3)
O7 C13 C12 . . 119.1(2)
O2 C3 O1 . . 122.4(3)
O2 C3 C2 . . 118.2(3)
O1 C3 C2 . . 119.3(2)
C14 C12 C11 . . 119.0(2)
C14 C12 C13 . . 119.3(2)
C11 C12 C13 . . 121.6(2)
C10 C11 C12 . . 120.6(2)
C10 C11 H11 . . 119.7
C12 C11 H11 . . 119.7
C12 C14 C15 . . 121.0(2)
C12 C14 H14 . . 119.5
C15 C14 H14 . . 119.5
C10 C16 C15 . . 120.2(3)
C10 C16 H16 . . 119.9
C15 C16 H16 . . 119.9
C14 C15 C16 . . 119.7(3)
C14 C15 H15 . . 120.2
C16 C15 H15 . . 120.2
C8 O4 Cu2 . . 150.25(18)
C9 O6 Cu1 . . 163.22(18)
C8 O3 Cu1 . . 126.89(18)
C20 N1 H1A . . 120.0
C20 N1 H1B . . 120.0
H1A N1 H1B . . 120.0
C39 N8 H8A . . 120.0
C39 N8 H8B . . 120.0
H8A N8 H8B . . 120.0
C33 N5 H5A . . 120.0
C33 N5 H5B . . 120.0
H5A N5 H5B . . 120.0
C9 O5 Cu2 . . 126.78(18)
C26 N4 H4A . . 120.0
C26 N4 H4B . . 120.0
H4A N4 H4B . . 120.0
C3 O1 Cu1 . 1_655 103.14(15)
C13 O7 Cu2 . 1_455 103.61(15)
HW6 OW3 HW5 . . 107.1
HW1 OW2 HW2 . . 105.6
HW3 OW1 HW4 . . 108.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 O3 . 1.9461(17)
Cu1 N2 . 2.022(2)
Cu1 N3 . 2.032(2)
Cu1 O1 1_455 2.0546(17)
Cu1 O6 . 2.235(2)
Cu2 O5 . 1.9535(18)
Cu2 N7 . 2.028(2)
Cu2 N6 . 2.028(2)
Cu2 O7 1_655 2.0494(17)
Cu2 O4 . 2.2825(19)
N7 C36 . 1.344(3)
N7 C29 . 1.346(3)
N6 C30 . 1.338(3)
N6 C35 . 1.345(4)
N2 C17 . 1.340(3)
N2 C22 . 1.347(3)
N3 C23 . 1.330(3)
N3 C28 . 1.349(3)
C29 C40 . 1.380(4)
C29 H29 . 0.9300
C1 C7 . 1.393(3)
C1 C2 . 1.397(3)
C1 H1 . 0.9300
C8 O4 . 1.231(3)
C8 O3 . 1.273(3)
C8 C7 . 1.512(3)
C2 C4 . 1.380(4)
C2 C3 . 1.504(4)
C9 O6 . 1.223(3)
C9 O5 . 1.269(3)
C9 C10 . 1.512(3)
C7 C6 . 1.384(4)
C6 C5 . 1.390(4)
C6 H6 . 0.9300
C4 C5 . 1.391(4)
C4 H4 . 0.9300
C10 C16 . 1.385(4)
C10 C11 . 1.392(4)
C5 H5 . 0.9300
C23 C24 . 1.386(4)
C23 H23 . 0.9300
C40 C38 . 1.384(4)
C40 H40 . 0.9300
C38 C37 . 1.389(4)
C38 C39 . 1.513(4)
C36 C37 . 1.370(4)
C36 H36 . 0.9300
C30 C31 . 1.381(4)
C30 H30 . 0.9300
C37 H37 . 0.9300
C34 C35 . 1.381(4)
C34 C32 . 1.388(4)
C34 H34 . 0.9300
C25 C24 . 1.380(4)
C25 C27 . 1.382(4)
C25 C26 . 1.507(4)
C32 C31 . 1.379(4)
C32 C33 . 1.510(4)
C21 C22 . 1.373(4)
C21 C19 . 1.384(4)
C21 H21 . 0.9300
C17 C18 . 1.375(4)
C17 H17 . 0.9300
C27 C28 . 1.367(4)
C27 H27 . 0.9300
C33 O11 . 1.227(4)
C33 N5 . 1.329(4)
C35 H35 . 0.9300
C28 H28 . 0.9300
C19 C18 . 1.387(4)
C19 C20 . 1.501(4)
C22 H22 . 0.9300
C31 H31 . 0.9300
C24 H24 . 0.9300
C18 H18 . 0.9300
C26 O10 . 1.215(4)
C26 N4 . 1.321(4)
C20 O9 . 1.235(4)
C20 N1 . 1.319(4)
C39 O12 . 1.215(4)
C39 N8 . 1.316(4)
C13 O8 . 1.245(3)
C13 O7 . 1.273(3)
C13 C12 . 1.505(4)
C3 O2 . 1.243(3)
C3 O1 . 1.272(3)
C12 C14 . 1.378(4)
C12 C11 . 1.399(3)
C11 H11 . 0.9300
C14 C15 . 1.387(4)
C14 H14 . 0.9300
C16 C15 . 1.391(4)
C16 H16 . 0.9300
C15 H15 . 0.9300
N1 H1A . 0.8600
N1 H1B . 0.8600
N8 H8A . 0.8600
N8 H8B . 0.8600
N5 H5A . 0.8600
N5 H5B . 0.8600
N4 H4A . 0.8600
N4 H4B . 0.8600
O1 Cu1 1_655 2.0546(17)
O7 Cu2 1_455 2.0494(17)
OW3 HW6 . 0.8458
OW3 HW5 . 0.8522
OW2 HW1 . 0.8533
OW2 HW2 . 0.8508
OW1 HW3 . 0.8515
OW1 HW4 . 0.8475
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
C22 H22 O2 . 0.93 2.55 3.130(?) 121
C40 H40 O10 2_646 0.93 2.49 3.372(?) 161
N5 H5A O2 1_475 0.86 2.27 3.090(?) 159
N8 H8B O10 2_556 0.86 1.93 2.801(?) 157
OW2 HW2 OW3 . 0.85 1.90 2.713(?) 160
OW3 HW5 O7 . 0.85 2.00 2.839(?) 177.
N1 H1B OW1 1_565 0.86 2.05 2.850(?) 155
N4 H4B OW2 2_767 0.86 2.21 3.043(?) 163
