#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/47/4314784.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_4314784
loop_
_publ_author_name
'Lai-Ping Zhang'
'Jian-Fang Ma'
'Jin Yang'
'Yuan-Yuan Pang'
'Ji-Cheng Ma'
_publ_contact_author_address
;
Department of Chemistry
Northeast Normal University
Changchun 130024
P.R.China
;
_publ_contact_author_email       jianfangma@yahoo.com.cn
_publ_contact_author_fax         +86-431-85098620
_publ_contact_author_name        'Jian-Fang Ma'
_publ_contact_author_phone       +86-431-85098620
_publ_section_title
;
 Series of 2D and 3D Coordination Polymers Based on
 1,2,3,4-Benzenetetracarboxylate and N-Donor Ligands: Synthesis,
 Topological Structures, and Photoluminescent Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1535
_journal_page_last               1550
_journal_paper_doi               10.1021/ic9019553
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C40 H24 Cu2 N4 O16 '
_chemical_formula_sum            'C40 H24 Cu2 N4 O16'
_chemical_formula_weight         943.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 101.812(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.382(4)
_cell_length_b                   17.179(4)
_cell_length_c                   13.067(5)
_cell_measurement_reflns_used    8195
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3599.5(18)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34215
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Higashi,T (1995) Program for absorption correction. 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.215
_refine_diff_density_max         1.372
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8195
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0531
_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)+(0.0489P)²+8.4600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                5330
_reflns_number_total             8195
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic9019553_si_002_7.cif
_cod_data_source_block           Compound-7
_cod_original_sg_symbol_Hall     '-P 2ybc   '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4314784
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_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 0.16110(3) 0.49527(2) 0.20711(4) 0.01438(13) Uani 1 1 d . . .
Cu2 Cu 0.32921(3) 0.50462(2) 0.25483(4) 0.01366(12) Uani 1 1 d . . .
C1 C 0.2561(3) 0.3841(2) 0.3531(3) 0.0199(7) Uani 1 1 d U . .
C2 C 0.2580(3) 0.3086(2) 0.4114(3) 0.0203(6) Uani 1 1 d U . .
C3 C 0.3327(3) 0.2662(2) 0.4427(3) 0.0210(6) Uani 1 1 d U . .
C4 C 0.4068(3) 0.2839(2) 0.3951(4) 0.0254(8) Uani 1 1 d U . .
C5 C 0.3346(3) 0.2013(2) 0.5088(3) 0.0201(6) Uani 1 1 d U . .
C6 C 0.4167(3) 0.1592(2) 0.5437(3) 0.0223(8) Uani 1 1 d U . .
C7 C 0.2557(3) 0.1040(2) 0.5995(3) 0.0183(7) Uani 1 1 d U . .
C8 C 0.2599(3) 0.1751(2) 0.5332(3) 0.0192(6) Uani 1 1 d U . .
C9 C 0.1854(3) 0.2138(2) 0.4941(3) 0.0220(7) Uani 1 1 d U . .
H9 H 0.1355 0.1942 0.5070 0.026 Uiso 1 1 calc R . .
C10 C 0.1850(3) 0.2815(2) 0.4360(3) 0.0230(7) Uani 1 1 d U . .
H10 H 0.1355 0.3087 0.4136 0.028 Uiso 1 1 calc R . .
C11 C 0.2328(3) 0.6051(2) 0.3613(3) 0.0176(7) Uani 1 1 d U . .
C12 C 0.2309(3) 0.6770(2) 0.4258(3) 0.0181(6) Uani 1 1 d U . .
C13 C 0.0718(3) 0.6716(2) 0.4063(3) 0.0188(7) Uani 1 1 d U . .
C14 C 0.1571(3) 0.7063(2) 0.4496(3) 0.0183(6) Uani 1 1 d U . .
C15 C 0.1612(3) 0.7699(2) 0.5172(3) 0.0184(6) Uani 1 1 d U . .
C16 C 0.0881(3) 0.7883(2) 0.5670(3) 0.0209(7) Uani 1 1 d U . .
C17 C 0.2369(2) 0.8099(2) 0.5503(3) 0.0180(6) Uani 1 1 d U . .
C18 C 0.2399(3) 0.8848(2) 0.6101(3) 0.0175(7) Uani 1 1 d U . .
C19 C 0.3088(3) 0.7812(2) 0.5242(3) 0.0198(7) Uani 1 1 d U . .
H19 H 0.3592 0.8071 0.5463 0.024 Uiso 1 1 calc R . .
C20 C 0.3061(3) 0.7139(2) 0.4653(3) 0.0198(7) Uani 1 1 d U . .
H20 H 0.3553 0.6932 0.4519 0.024 Uiso 1 1 calc R . .
C21 C 0.5114(3) 0.4850(3) 0.3697(4) 0.0382(10) Uani 1 1 d U . .
H21 H 0.4886 0.4487 0.4086 0.046 Uiso 1 1 calc R . .
C22 C 0.5961(3) 0.4996(3) 0.3972(4) 0.0378(8) Uani 1 1 d U . .
H22 H 0.6282 0.4747 0.4548 0.045 Uiso 1 1 calc R . .
C23 C 0.6328(3) 0.5508(3) 0.3395(4) 0.0316(7) Uani 1 1 d U . .
C24 C 0.7232(3) 0.5664(3) 0.3619(4) 0.0283(7) Uani 1 1 d U . .
C25 C 0.7781(3) 0.5198(3) 0.4301(4) 0.0313(8) Uani 1 1 d U . .
H25 H 0.7580 0.4774 0.4617 0.038 Uiso 1 1 calc R . .
C26 C 0.8617(3) 0.5356(3) 0.4514(4) 0.0342(9) Uani 1 1 d U . .
H26 H 0.8974 0.5047 0.4992 0.041 Uiso 1 1 calc R . .
C27 C 0.8419(3) 0.6393(3) 0.3387(4) 0.0357(9) Uani 1 1 d U . .
H27 H 0.8643 0.6803 0.3068 0.043 Uiso 1 1 calc R . .
C28 C 0.7571(3) 0.6275(3) 0.3154(4) 0.0332(8) Uani 1 1 d U . .
H28 H 0.7228 0.6604 0.2688 0.040 Uiso 1 1 calc R . .
C29 C 0.5812(3) 0.5838(3) 0.2537(4) 0.0399(8) Uani 1 1 d U . .
H29 H 0.6031 0.6173 0.2104 0.048 Uiso 1 1 calc R . .
C30 C 0.4977(3) 0.5671(3) 0.2324(5) 0.0439(10) Uani 1 1 d U . .
H30 H 0.4644 0.5899 0.1740 0.053 Uiso 1 1 calc R . .
C31 C 0.0026(3) 0.4073(3) 0.2028(5) 0.0524(11) Uani 1 1 d U . .
H31 H 0.0419 0.3676 0.2172 0.063 Uiso 1 1 calc R . .
C32 C -0.0796(3) 0.3893(3) 0.2039(5) 0.0480(9) Uani 1 1 d U . .
H32 H -0.0936 0.3396 0.2226 0.058 Uiso 1 1 calc R . .
C33 C -0.1409(3) 0.4450(3) 0.1772(4) 0.0353(7) Uani 1 1 d U . .
C34 C -0.1146(3) 0.5136(3) 0.1428(4) 0.0411(9) Uani 1 1 d U . .
H34 H -0.1535 0.5517 0.1164 0.049 Uiso 1 1 calc R . .
C35 C -0.0309(3) 0.5273(3) 0.1465(5) 0.0427(10) Uani 1 1 d U . .
H35A H -0.0156 0.5749 0.1220 0.051 Uiso 1 1 calc R . .
C36 C -0.2291(3) 0.4252(3) 0.1745(4) 0.0304(7) Uani 1 1 d U . .
C37 C -0.2504(3) 0.3666(3) 0.2372(4) 0.0352(8) Uani 1 1 d U . .
H35 H -0.2090 0.3414 0.2851 0.042 Uiso 1 1 calc R . .
C38 C -0.3325(3) 0.3458(3) 0.2286(4) 0.0376(9) Uani 1 1 d U . .
H36 H -0.3458 0.3059 0.2705 0.045 Uiso 1 1 calc R . .
C39 C -0.3747(3) 0.4391(3) 0.1029(4) 0.0305(9) Uani 1 1 d U . .
H37 H -0.4176 0.4643 0.0571 0.037 Uiso 1 1 calc R . .
C40 C -0.2941(3) 0.4627(3) 0.1077(4) 0.0300(8) Uani 1 1 d U . .
H38 H -0.2829 0.5037 0.0663 0.036 Uiso 1 1 calc R . .
N1 N 0.4613(2) 0.5197(2) 0.2911(3) 0.0240(8) Uani 1 1 d . . .
N2 N 0.8929(2) 0.5941(2) 0.4053(3) 0.0323(9) Uani 1 1 d . . .
N3 N 0.0285(2) 0.47670(19) 0.1828(3) 0.0257(8) Uani 1 1 d . . .
N4 N -0.3934(2) 0.3812(2) 0.1620(3) 0.0300(9) Uani 1 1 d . . .
O1 O 0.18523(19) 0.41032(16) 0.3126(3) 0.0287(7) Uani 1 1 d . . .
O2 O 0.32421(18) 0.41685(16) 0.3504(2) 0.0248(7) Uani 1 1 d . . .
O3 O 0.3832(2) 0.27255(19) 0.2908(3) 0.0362(8) Uani 1 1 d . . .
H3 H 0.4195 0.2891 0.2617 0.054 Uiso 1 1 calc R . .
O4 O 0.4748(2) 0.3013(2) 0.4398(3) 0.0474(10) Uani 1 1 d . . .
O5 O 0.45961(19) 0.17944(17) 0.6355(3) 0.0290(7) Uani 1 1 d . . .
H5 H 0.5035 0.1550 0.6481 0.043 Uiso 1 1 calc R . .
O6 O 0.4401(2) 0.11286(19) 0.4864(3) 0.0369(8) Uani 1 1 d . . .
O7 O 0.32228(19) 0.07176(16) 0.6409(2) 0.0249(7) Uani 1 1 d . . .
O8 O 0.18426(19) 0.08322(16) 0.6083(3) 0.0283(7) Uani 1 1 d . . .
O9 O 0.30372(18) 0.57901(16) 0.3586(2) 0.0255(7) Uani 1 1 d . . .
O10 O 0.16481(18) 0.57611(16) 0.3157(2) 0.0237(7) Uani 1 1 d . . .
O11 O 0.04607(19) 0.62574(18) 0.4692(3) 0.0294(7) Uani 1 1 d . . .
H11 H -0.0027 0.6141 0.4456 0.044 Uiso 1 1 calc R . .
O12 O 0.03140(18) 0.69160(17) 0.3202(2) 0.0260(7) Uani 1 1 d . . .
O13 O 0.0201(2) 0.8071(2) 0.5215(3) 0.0406(9) Uani 1 1 d . . .
O14 O 0.1108(2) 0.77500(18) 0.6688(2) 0.0295(7) Uani 1 1 d . . .
H14 H 0.0734 0.7888 0.6979 0.044 Uiso 1 1 calc R . .
O15 O 0.17245(18) 0.91934(15) 0.6094(2) 0.0245(7) Uani 1 1 d . . .
O16 O 0.31106(19) 0.90721(16) 0.6568(2) 0.0276(7) Uani 1 1 d . . .
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
_geom_angle_publ_flag
O8 Cu1 O10 167.33(12) 4_565 . ?
O8 Cu1 O15 91.65(13) 4_565 4_575 ?
O10 Cu1 O15 87.08(13) . 4_575 ?
O8 Cu1 O1 85.05(14) 4_565 . ?
O10 Cu1 O1 92.61(13) . . ?
O15 Cu1 O1 163.51(12) 4_575 . ?
O8 Cu1 N3 97.27(14) 4_565 . ?
O10 Cu1 N3 95.27(13) . . ?
O15 Cu1 N3 103.88(13) 4_575 . ?
O1 Cu1 N3 92.57(13) . . ?
O8 Cu1 Cu2 82.36(9) 4_565 . ?
O10 Cu1 Cu2 84.98(8) . . ?
O15 Cu1 Cu2 83.04(9) 4_575 . ?
O1 Cu1 Cu2 80.51(9) . . ?
N3 Cu1 Cu2 173.08(10) . . ?
O16 Cu2 O9 85.61(13) 4_575 . ?
O16 Cu2 O7 92.47(13) 4_575 4_565 ?
O9 Cu2 O7 164.78(13) . 4_565 ?
O16 Cu2 O2 169.09(13) 4_575 . ?
O9 Cu2 O2 91.02(13) . . ?
O7 Cu2 O2 88.06(13) 4_565 . ?
O16 Cu2 N1 93.57(13) 4_575 . ?
O9 Cu2 N1 96.70(13) . . ?
O7 Cu2 N1 98.49(13) 4_565 . ?
O2 Cu2 N1 97.13(13) . . ?
O16 Cu2 Cu1 83.36(9) 4_575 . ?
O9 Cu2 Cu1 81.24(9) . . ?
O7 Cu2 Cu1 83.55(9) 4_565 . ?
O2 Cu2 Cu1 85.88(9) . . ?
N1 Cu2 Cu1 176.40(9) . . ?
O1 C1 O2 125.3(4) . . ?
O1 C1 C2 116.4(4) . . ?
O2 C1 C2 118.3(4) . . ?
C10 C2 C3 120.0(4) . . ?
C10 C2 C1 118.6(4) . . ?
C3 C2 C1 121.3(4) . . ?
C5 C3 C2 119.7(4) . . ?
C5 C3 C4 119.8(4) . . ?
C2 C3 C4 120.1(4) . . ?
O4 C4 O3 125.4(4) . . ?
O4 C4 C3 127.1(4) . . ?
O3 C4 C3 107.4(4) . . ?
C8 C5 C3 119.0(4) . . ?
C8 C5 C6 122.8(3) . . ?
C3 C5 C6 118.0(4) . . ?
O6 C6 O5 124.4(4) . . ?
O6 C6 C5 120.2(4) . . ?
O5 C6 C5 115.3(4) . . ?
O7 C7 O8 125.9(4) . . ?
O7 C7 C8 118.1(4) . . ?
O8 C7 C8 116.0(4) . . ?
C9 C8 C5 120.3(4) . . ?
C9 C8 C7 117.3(4) . . ?
C5 C8 C7 122.4(4) . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C2 C10 C9 120.1(4) . . ?
C2 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
O9 C11 O10 125.6(4) . . ?
O9 C11 C12 115.9(3) . . ?
O10 C11 C12 118.4(4) . . ?
C20 C12 C14 119.6(4) . . ?
C20 C12 C11 117.8(4) . . ?
C14 C12 C11 122.6(4) . . ?
O12 C13 O11 125.2(4) . . ?
O12 C13 C14 120.8(4) . . ?
O11 C13 C14 113.9(4) . . ?
C15 C14 C12 119.3(4) . . ?
C15 C14 C13 117.6(4) . . ?
C12 C14 C13 123.1(3) . . ?
C14 C15 C17 120.1(4) . . ?
C14 C15 C16 119.8(4) . . ?
C17 C15 C16 119.5(3) . . ?
O13 C16 O14 126.0(4) . . ?
O13 C16 C15 125.7(4) . . ?
O14 C16 C15 108.1(3) . . ?
C19 C17 C15 119.4(3) . . ?
C19 C17 C18 119.7(4) . . ?
C15 C17 C18 120.9(3) . . ?
O15 C18 O16 125.9(4) . . ?
O15 C18 C17 117.8(4) . . ?
O16 C18 C17 116.3(3) . . ?
C20 C19 C17 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C17 C19 H19 119.9 . . ?
C19 C20 C12 120.9(4) . . ?
C19 C20 H20 119.6 . . ?
C12 C20 H20 119.6 . . ?
N1 C21 C22 123.5(4) . . ?
N1 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C29 116.4(4) . . ?
C22 C23 C24 122.8(4) . . ?
C29 C23 C24 120.6(4) . . ?
C28 C24 C25 117.1(4) . . ?
C28 C24 C23 121.9(4) . . ?
C25 C24 C23 121.1(4) . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
N2 C26 C25 121.4(4) . . ?
N2 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
N2 C27 C28 122.0(4) . . ?
N2 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C24 119.5(4) . . ?
C27 C28 H28 120.2 . . ?
C24 C28 H28 120.2 . . ?
C30 C29 C23 120.0(5) . . ?
C30 C29 H29 120.0 . . ?
C23 C29 H29 120.0 . . ?
N1 C30 C29 123.7(5) . . ?
N1 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
N3 C31 C32 124.0(5) . . ?
N3 C31 H31 118.0 . . ?
C32 C31 H31 118.0 . . ?
C33 C32 C31 120.1(5) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 114.9(4) . . ?
C34 C33 C36 124.4(4) . . ?
C32 C33 C36 120.2(4) . . ?
C33 C34 C35 121.0(4) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
N3 C35 C34 123.6(4) . . ?
N3 C35 H35A 118.2 . . ?
C34 C35 H35A 118.2 . . ?
C37 C36 C40 117.1(4) . . ?
C37 C36 C33 121.0(4) . . ?
C40 C36 C33 121.9(4) . . ?
C38 C37 C36 120.1(4) . . ?
C38 C37 H35 120.0 . . ?
C36 C37 H35 120.0 . . ?
N4 C38 C37 121.6(4) . . ?
N4 C38 H36 119.2 . . ?
C37 C38 H36 119.2 . . ?
N4 C39 C40 121.8(4) . . ?
N4 C39 H37 119.1 . . ?
C40 C39 H37 119.1 . . ?
C39 C40 C36 120.0(4) . . ?
C39 C40 H38 120.0 . . ?
C36 C40 H38 120.0 . . ?
C21 N1 C30 116.2(4) . . ?
C21 N1 Cu2 124.0(3) . . ?
C30 N1 Cu2 119.8(3) . . ?
C26 N2 C27 119.5(4) . . ?
C31 N3 C35 115.3(4) . . ?
C31 N3 Cu1 117.6(3) . . ?
C35 N3 Cu1 127.1(3) . . ?
C38 N4 C39 119.4(4) . . ?
C1 O1 Cu1 126.1(3) . . ?
C1 O2 Cu2 120.8(3) . . ?
C4 O3 H3 109.5 . . ?
C6 O5 H5 109.5 . . ?
C7 O7 Cu2 122.3(3) . 4_566 ?
C7 O8 Cu1 124.7(3) . 4_566 ?
C11 O9 Cu2 125.5(3) . . ?
C11 O10 Cu1 121.0(3) . . ?
C13 O11 H11 109.5 . . ?
C16 O14 H14 109.5 . . ?
C18 O15 Cu1 123.1(3) . 4_576 ?
C18 O16 Cu2 123.5(3) . 4_576 ?
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 O8 1.957(3) 4_565 ?
Cu1 O10 1.977(3) . ?
Cu1 O15 1.978(3) 4_575 ?
Cu1 O1 1.991(3) . ?
Cu1 N3 2.154(3) . ?
Cu1 Cu2 2.7011(9) . ?
Cu2 O16 1.966(3) 4_575 ?
Cu2 O9 1.969(3) . ?
Cu2 O7 1.971(3) 4_565 ?
Cu2 O2 1.971(3) . ?
Cu2 N1 2.133(4) . ?
C1 O1 1.256(5) . ?
C1 O2 1.257(5) . ?
C1 C2 1.502(5) . ?
C2 C10 1.381(6) . ?
C2 C3 1.411(6) . ?
C3 C5 1.406(5) . ?
C3 C4 1.504(6) . ?
C4 O4 1.184(5) . ?
C4 O3 1.353(6) . ?
C5 C8 1.401(6) . ?
C5 C6 1.514(6) . ?
C6 O6 1.208(5) . ?
C6 O5 1.307(5) . ?
C7 O7 1.244(5) . ?
C7 O8 1.251(5) . ?
C7 C8 1.507(5) . ?
C8 C9 1.392(6) . ?
C9 C10 1.388(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 O9 1.253(5) . ?
C11 O10 1.254(5) . ?
C11 C12 1.499(5) . ?
C12 C20 1.388(5) . ?
C12 C14 1.401(6) . ?
C13 O12 1.231(5) . ?
C13 O11 1.271(5) . ?
C13 C14 1.519(6) . ?
C14 C15 1.397(5) . ?
C15 C17 1.407(5) . ?
C15 C16 1.509(6) . ?
C16 O13 1.194(5) . ?
C16 O14 1.326(5) . ?
C17 C19 1.384(6) . ?
C17 C18 1.501(5) . ?
C18 O15 1.253(5) . ?
C18 O16 1.260(5) . ?
C19 C20 1.384(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 N1 1.320(6) . ?
C21 C22 1.382(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(6) . ?
C22 H22 0.9300 . ?
C23 C29 1.380(6) . ?
C23 C24 1.474(6) . ?
C24 C28 1.385(6) . ?
C24 C25 1.385(6) . ?
C25 C26 1.368(6) . ?
C25 H25 0.9300 . ?
C26 N2 1.327(6) . ?
C26 H26 0.9300 . ?
C27 N2 1.327(6) . ?
C27 C28 1.376(6) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.370(7) . ?
C29 H29 0.9300 . ?
C30 N1 1.338(6) . ?
C30 H30 0.9300 . ?
C31 N3 1.310(6) . ?
C31 C32 1.385(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.378(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.362(6) . ?
C33 C36 1.479(6) . ?
C34 C35 1.382(7) . ?
C34 H34 0.9300 . ?
C35 N3 1.319(6) . ?
C35 H35A 0.9300 . ?
C36 C37 1.386(6) . ?
C36 C40 1.389(6) . ?
C37 C38 1.375(6) . ?
C37 H35 0.9300 . ?
C38 N4 1.330(6) . ?
C38 H36 0.9300 . ?
C39 N4 1.332(6) . ?
C39 C40 1.370(6) . ?
C39 H37 0.9300 . ?
C40 H38 0.9300 . ?
O3 H3 0.8200 . ?
O5 H5 0.8200 . ?
O7 Cu2 1.971(3) 4_566 ?
O8 Cu1 1.957(3) 4_566 ?
O11 H11 0.8200 . ?
O14 H14 0.8200 . ?
O15 Cu1 1.978(3) 4_576 ?
O16 Cu2 1.966(3) 4_576 ?
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 H11 N2 0.82 1.72 2.536(5) 174.9 1_455
