#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:30:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179793 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/89/7008960.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_7008960
loop_
_publ_author_name
'Xu, Zhiqiang'
'Thompson, Laurence K.'
'Matthews, Craig J.'
'Miller, David O.'
'Goeta, Andrés E.'
'Wilson, Claire'
'Howard, Judith A. K.'
'Ohba, Masaaki'
'Ōkawa, Hisashi'
_publ_section_title
;
 Dinuclear and tetranuclear copper(II) complexes with bridging (N--N)
 diazine ligands: variable magnetic exchange topologies †
;
_journal_issue                   1
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              69
_journal_paper_doi               10.1039/a907390f
_journal_year                    2000
_chemical_formula_sum            'C22 H32 Cu2 N8 O13'
_chemical_formula_weight         743.64
_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                 100.208(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.226(3)
_cell_length_b                   12.260(2)
_cell_length_c                   14.795(3)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      13.73
_cell_volume                     3075.1(10)
_computing_cell_refinement       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_collection       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT V5.0 (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL V5.1 (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART-CCD'
_diffrn_measurement_method       /w
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31674
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.458
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0258P)²+2.4486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                6042
_reflns_number_total             7039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907390f.txt
_cod_data_source_block           x549
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               7008960
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 0.357994(12) 0.948524(17) 0.196854(13) 0.01415(6) Uani 1 1 d . . .
Cu2 Cu 0.181953(12) 1.042779(17) 0.360720(14) 0.01556(6) Uani 1 1 d . . .
N1 N 0.46247(8) 0.93420(11) 0.28069(10) 0.0143(3) Uani 1 1 d . . .
N2 N 0.36232(10) 0.87587(13) 0.46985(10) 0.0171(3) Uani 1 1 d . . .
H21N H 0.3976(14) 0.865(2) 0.5107(17) 0.028(6) Uiso 1 1 d . . .
H22N H 0.3161(14) 0.8684(19) 0.4787(15) 0.025(6) Uiso 1 1 d . . .
N3 N 0.32268(8) 0.91778(12) 0.31433(9) 0.0135(3) Uani 1 1 d . . .
N4 N 0.24415(8) 0.91538(12) 0.32878(9) 0.0134(3) Uani 1 1 d . . .
N5 N 0.23282(10) 0.74470(13) 0.25642(11) 0.0189(3) Uani 1 1 d . . .
H51N H 0.2036(15) 0.702(2) 0.2247(17) 0.034(7) Uiso 1 1 d . . .
H52N H 0.2789(15) 0.7469(19) 0.2446(16) 0.028(6) Uiso 1 1 d . . .
N6 N 0.09663(9) 0.92819(13) 0.33692(10) 0.0185(3) Uani 1 1 d . . .
N7 N 0.19262(9) 0.93975(13) 0.57690(11) 0.0213(3) Uani 1 1 d . . .
N8 N 0.45033(9) 0.69594(12) 0.19327(10) 0.0172(3) Uani 1 1 d . . .
O1 O 0.40568(7) 0.94638(11) 0.08942(8) 0.0202(3) Uani 1 1 d . . .
O2 O 0.25177(7) 0.94327(10) 0.12794(8) 0.0185(3) Uani 1 1 d . . .
O3 O 0.35232(9) 1.13921(11) 0.22070(10) 0.0213(3) Uani 1 1 d . . .
H31W H 0.3961(16) 1.154(2) 0.2273(17) 0.034(7) Uiso 1 1 d . . .
H32W H 0.3390(16) 1.144(2) 0.271(2) 0.043(8) Uiso 1 1 d . . .
O4 O 0.27013(7) 1.14443(10) 0.37762(8) 0.0184(3) Uani 1 1 d . . .
O5 O 0.10835(7) 1.14606(11) 0.39440(9) 0.0217(3) Uani 1 1 d . . .
O6 O 0.15222(8) 1.09022(13) 0.19806(10) 0.0235(3) Uani 1 1 d . . .
H61W H 0.1689(17) 1.147(3) 0.186(2) 0.048(9) Uiso 1 1 d . . .
H62W H 0.1771(16) 1.047(2) 0.1759(18) 0.037(7) Uiso 1 1 d . . .
O7 O 0.22473(10) 1.21066(14) 0.67336(12) 0.0337(4) Uani 1 1 d . . .
H71W H 0.2648(17) 1.239(2) 0.6719(18) 0.039(8) Uiso 1 1 d . . .
H72W H 0.2177(17) 1.167(3) 0.630(2) 0.050(8) Uiso 1 1 d . . .
O8 O 0.15976(10) 0.93787(13) 0.64604(11) 0.0386(4) Uani 1 1 d . . .
O9 O 0.21023(9) 1.02986(11) 0.54502(10) 0.0282(3) Uani 1 1 d . . .
O10 O 0.20816(9) 0.85352(12) 0.53972(10) 0.0319(3) Uani 1 1 d . . .
O11 O 0.37797(8) 0.71416(12) 0.17909(10) 0.0275(3) Uani 1 1 d . . .
O12 O 0.48949(8) 0.69422(11) 0.27288(8) 0.0222(3) Uani 1 1 d . . .
O13 O 0.48474(8) 0.67860(12) 0.12645(9) 0.0260(3) Uani 1 1 d . . .
C1 C 0.53286(10) 0.94441(14) 0.25581(12) 0.0173(3) Uani 1 1 d . . .
H11 H 0.5351 0.9596 0.1947 0.015(5) Uiso 1 1 calc R . .
C2 C 0.60294(10) 0.93314(15) 0.31789(13) 0.0191(4) Uani 1 1 d . . .
H21 H 0.6513 0.9423 0.2991 0.026(6) Uiso 1 1 calc R . .
C3 C 0.59958(10) 0.90812(15) 0.40820(12) 0.0187(3) Uani 1 1 d . . .
H31 H 0.6457 0.8997 0.4510 0.026(6) Uiso 1 1 calc R . .
C4 C 0.52619(10) 0.89562(14) 0.43429(12) 0.0168(3) Uani 1 1 d . . .
H41 H 0.5225 0.8781 0.4945 0.016(5) Uiso 1 1 calc R . .
C5 C 0.45909(10) 0.90976(13) 0.36900(11) 0.0133(3) Uani 1 1 d . . .
C6 C 0.37679(10) 0.90040(13) 0.38710(11) 0.0128(3) Uani 1 1 d . . .
C7 C 0.20381(10) 0.83014(14) 0.29422(11) 0.0141(3) Uani 1 1 d . . .
C8 C 0.11899(10) 0.83347(14) 0.30289(11) 0.0161(3) Uani 1 1 d . . .
C9 C 0.06723(11) 0.74784(16) 0.27939(13) 0.0227(4) Uani 1 1 d . . .
H91 H 0.0840 0.6834 0.2557 0.027(6) Uiso 1 1 calc R . .
C10 C -0.01058(12) 0.76009(19) 0.29191(15) 0.0303(5) Uani 1 1 d . . .
H101 H -0.0465 0.7034 0.2777 0.038(7) Uiso 1 1 calc R . .
C11 C -0.03355(12) 0.85764(19) 0.32566(16) 0.0324(5) Uani 1 1 d . . .
H111 H -0.0854 0.8679 0.3335 0.046(7) Uiso 1 1 calc R . .
C12 C 0.02164(11) 0.94013(17) 0.34777(15) 0.0268(4) Uani 1 1 d . . .
H121 H 0.0061 1.0056 0.3708 0.031(6) Uiso 1 1 calc R . .
C13 C 0.42311(13) 0.89210(18) -0.05753(13) 0.0289(4) Uani 1 1 d . . .
H131 H 0.4557 0.9548 -0.0617 0.036(7) Uiso 1 1 calc R . .
H132 H 0.3915 0.8777 -0.1165 0.037(7) Uiso 1 1 calc R . .
H133 H 0.4559 0.8300 -0.0383 0.056(9) Uiso 1 1 calc R . .
C14 C 0.37036(12) 0.91361(15) 0.01116(12) 0.0201(4) Uani 1 1 d . . .
C15 C 0.28903(12) 0.89717(15) -0.01397(12) 0.0223(4) Uani 1 1 d . . .
H151 H 0.2702 0.8733 -0.0735 0.024(6) Uiso 1 1 calc R . .
C16 C 0.23420(11) 0.91392(14) 0.04337(12) 0.0188(3) Uani 1 1 d . . .
C17 C 0.14791(12) 0.89595(18) 0.00804(14) 0.0281(4) Uani 1 1 d . . .
H171 H 0.1177 0.9488 0.0348 0.055(8) Uiso 1 1 calc R . .
H172 H 0.1334 0.8239 0.0243 0.067(10) Uiso 1 1 calc R . .
H173 H 0.1375 0.9037 -0.0576 0.070(10) Uiso 1 1 calc R . .
C18 C 0.34051(13) 1.30898(17) 0.41764(17) 0.0320(5) Uani 1 1 d . . .
H181 H 0.3824 1.2649 0.4025 0.067(10) Uiso 1 1 calc R . .
H182 H 0.3550 1.3354 0.4794 0.091(12) Uiso 1 1 calc R . .
H183 H 0.3313 1.3697 0.3761 0.096(13) Uiso 1 1 calc R . .
C19 C 0.26648(11) 1.24145(15) 0.40968(13) 0.0213(4) Uani 1 1 d . . .
C20 C 0.20044(12) 1.28806(16) 0.43692(15) 0.0279(4) Uani 1 1 d . . .
H201 H 0.2065 1.3571 0.4633 0.036(6) Uiso 1 1 calc R . .
C21 C 0.12616(11) 1.24007(16) 0.42795(13) 0.0229(4) Uani 1 1 d . . .
C22 C 0.05968(13) 1.30230(19) 0.45830(17) 0.0354(5) Uani 1 1 d . . .
H221 H 0.0175 1.2530 0.4640 0.064(9) Uiso 1 1 calc R . .
H222 H 0.0408 1.3573 0.4136 0.068(10) Uiso 1 1 calc R . .
H223 H 0.0785 1.3362 0.5166 0.056(8) Uiso 1 1 calc R . .
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
O1 Cu1 O2 93.84(5) . . ?
O1 Cu1 N3 166.31(6) . . ?
O2 Cu1 N3 92.72(6) . . ?
O1 Cu1 N1 92.42(6) . . ?
O2 Cu1 N1 170.58(5) . . ?
N3 Cu1 N1 79.73(6) . . ?
O1 Cu1 O3 99.92(5) . . ?
O2 Cu1 O3 92.94(5) . . ?
N3 Cu1 O3 91.72(6) . . ?
N1 Cu1 O3 92.89(5) . . ?
O5 Cu2 O4 94.63(6) . . ?
O5 Cu2 N4 169.75(6) . . ?
O4 Cu2 N4 95.28(5) . . ?
O5 Cu2 N6 90.59(6) . . ?
O4 Cu2 N6 174.62(6) . . ?
N4 Cu2 N6 79.57(6) . . ?
C1 N1 C5 118.98(15) . . ?
C1 N1 Cu1 125.55(12) . . ?
C5 N1 Cu1 115.45(11) . . ?
C6 N2 H21N 120.0(17) . . ?
C6 N2 H22N 120.7(15) . . ?
H21N N2 H22N 119(2) . . ?
C6 N3 N4 115.77(13) . . ?
C6 N3 Cu1 117.93(11) . . ?
N4 N3 Cu1 126.27(10) . . ?
C7 N4 N3 114.58(13) . . ?
C7 N4 Cu2 116.57(11) . . ?
N3 N4 Cu2 126.16(11) . . ?
C7 N5 H51N 120.5(18) . . ?
C7 N5 H52N 120.1(16) . . ?
H51N N5 H52N 114(2) . . ?
C12 N6 C8 119.00(16) . . ?
C12 N6 Cu2 126.28(13) . . ?
C8 N6 Cu2 114.65(11) . . ?
O10 N7 O8 120.62(16) . . ?
O10 N7 O9 119.69(15) . . ?
O8 N7 O9 119.68(16) . . ?
O11 N8 O12 121.22(14) . . ?
O11 N8 O13 119.63(15) . . ?
O12 N8 O13 119.16(15) . . ?
C14 O1 Cu1 123.57(12) . . ?
C16 O2 Cu1 124.11(12) . . ?
Cu1 O3 H31W 101(2) . . ?
Cu1 O3 H32W 103(2) . . ?
H31W O3 H32W 107(3) . . ?
C19 O4 Cu2 123.47(12) . . ?
C21 O5 Cu2 125.09(12) . . ?
H61W O6 H62W 104(3) . . ?
H71W O7 H72W 106(3) . . ?
N1 C1 C2 122.31(16) . . ?
N1 C1 H11 118.8 . . ?
C2 C1 H11 118.8 . . ?
C3 C2 C1 118.76(16) . . ?
C3 C2 H21 120.6 . . ?
C1 C2 H21 120.6 . . ?
C2 C3 C4 119.18(16) . . ?
C2 C3 H31 120.4 . . ?
C4 C3 H31 120.4 . . ?
C5 C4 C3 118.73(16) . . ?
C5 C4 H41 120.6 . . ?
C3 C4 H41 120.6 . . ?
N1 C5 C4 122.03(15) . . ?
N1 C5 C6 113.29(14) . . ?
C4 C5 C6 124.69(15) . . ?
N3 C6 N2 124.92(16) . . ?
N3 C6 C5 113.57(14) . . ?
N2 C6 C5 121.51(15) . . ?
N4 C7 N5 125.61(16) . . ?
N4 C7 C8 113.93(15) . . ?
N5 C7 C8 120.43(16) . . ?
N6 C8 C9 122.27(16) . . ?
N6 C8 C7 113.90(15) . . ?
C9 C8 C7 123.83(16) . . ?
C8 C9 C10 118.55(18) . . ?
C8 C9 H91 120.7 . . ?
C10 C9 H91 120.7 . . ?
C11 C10 C9 119.05(18) . . ?
C11 C10 H101 120.5 . . ?
C9 C10 H101 120.5 . . ?
C10 C11 C12 119.25(18) . . ?
C10 C11 H111 120.4 . . ?
C12 C11 H111 120.4 . . ?
N6 C12 C11 121.88(19) . . ?
N6 C12 H121 119.1 . . ?
C11 C12 H121 119.1 . . ?
C14 C13 H131 109.5 . . ?
C14 C13 H132 109.5 . . ?
H131 C13 H132 109.5 . . ?
C14 C13 H133 109.5 . . ?
H131 C13 H133 109.5 . . ?
H132 C13 H133 109.5 . . ?
O1 C14 C15 125.56(16) . . ?
O1 C14 C13 114.95(17) . . ?
C15 C14 C13 119.50(17) . . ?
C16 C15 C14 124.92(17) . . ?
C16 C15 H151 117.5 . . ?
C14 C15 H151 117.5 . . ?
O2 C16 C15 124.50(17) . . ?
O2 C16 C17 115.31(16) . . ?
C15 C16 C17 120.18(16) . . ?
C16 C17 H171 109.5 . . ?
C16 C17 H172 109.5 . . ?
H171 C17 H172 109.5 . . ?
C16 C17 H173 109.5 . . ?
H171 C17 H173 109.5 . . ?
H172 C17 H173 109.5 . . ?
C19 C18 H181 109.5 . . ?
C19 C18 H182 109.5 . . ?
H181 C18 H182 109.5 . . ?
C19 C18 H183 109.5 . . ?
H181 C18 H183 109.5 . . ?
H182 C18 H183 109.5 . . ?
O4 C19 C20 125.53(17) . . ?
O4 C19 C18 116.15(16) . . ?
C20 C19 C18 118.32(17) . . ?
C21 C20 C19 125.58(18) . . ?
C21 C20 H201 117.2 . . ?
C19 C20 H201 117.2 . . ?
O5 C21 C20 125.06(17) . . ?
O5 C21 C22 115.55(17) . . ?
C20 C21 C22 119.39(18) . . ?
C21 C22 H221 109.5 . . ?
C21 C22 H222 109.5 . . ?
H221 C22 H222 109.5 . . ?
C21 C22 H223 109.5 . . ?
H221 C22 H223 109.5 . . ?
H222 C22 H223 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 O1 1.9144(12) . ?
Cu1 O2 1.9315(13) . ?
Cu1 N3 1.9769(14) . ?
Cu1 N1 2.0043(15) . ?
Cu1 O3 2.3688(14) . ?
Cu2 O5 1.9191(13) . ?
Cu2 O4 1.9463(13) . ?
Cu2 N4 1.9975(14) . ?
Cu2 N6 2.0185(15) . ?
N1 C1 1.334(2) . ?
N1 C5 1.352(2) . ?
N2 C6 1.327(2) . ?
N2 H21N 0.79(3) . ?
N2 H22N 0.83(2) . ?
N3 C6 1.311(2) . ?
N3 N4 1.4068(19) . ?
N4 C7 1.308(2) . ?
N5 C7 1.326(2) . ?
N5 H51N 0.81(3) . ?
N5 H52N 0.84(2) . ?
N6 C12 1.338(2) . ?
N6 C8 1.349(2) . ?
N7 O10 1.243(2) . ?
N7 O8 1.254(2) . ?
N7 O9 1.259(2) . ?
N8 O11 1.247(2) . ?
N8 O12 1.2494(19) . ?
N8 O13 1.2576(19) . ?
O1 C14 1.274(2) . ?
O2 C16 1.285(2) . ?
O3 H31W 0.76(3) . ?
O3 H32W 0.82(3) . ?
O4 C19 1.286(2) . ?
O5 C21 1.271(2) . ?
O6 H61W 0.78(3) . ?
O6 H62W 0.78(3) . ?
O7 H71W 0.78(3) . ?
O7 H72W 0.84(3) . ?
C1 C2 1.388(3) . ?
C1 H11 0.9300 . ?
C2 C3 1.382(3) . ?
C2 H21 0.9300 . ?
C3 C4 1.394(2) . ?
C3 H31 0.9300 . ?
C4 C5 1.380(2) . ?
C4 H41 0.9300 . ?
C5 C6 1.493(2) . ?
C7 C8 1.490(2) . ?
C8 C9 1.381(2) . ?
C9 C10 1.393(3) . ?
C9 H91 0.9300 . ?
C10 C11 1.381(3) . ?
C10 H101 0.9300 . ?
C11 C12 1.387(3) . ?
C11 H111 0.9300 . ?
C12 H121 0.9300 . ?
C13 C14 1.502(3) . ?
C13 H131 0.9600 . ?
C13 H132 0.9600 . ?
C13 H133 0.9600 . ?
C14 C15 1.399(3) . ?
C15 C16 1.392(3) . ?
C15 H151 0.9300 . ?
C16 C17 1.502(3) . ?
C17 H171 0.9600 . ?
C17 H172 0.9600 . ?
C17 H173 0.9600 . ?
C18 C19 1.508(3) . ?
C18 H181 0.9600 . ?
C18 H182 0.9600 . ?
C18 H183 0.9600 . ?
C19 C20 1.395(3) . ?
C20 C21 1.393(3) . ?
C20 H201 0.9300 . ?
C21 C22 1.509(3) . ?
C22 H221 0.9600 . ?
C22 H222 0.9600 . ?
C22 H223 0.9600 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cu1 N1 C1 11.29(14) . . . . ?
O2 Cu1 N1 C1 143.0(3) . . . . ?
N3 Cu1 N1 C1 180.00(15) . . . . ?
O3 Cu1 N1 C1 -88.78(14) . . . . ?
O1 Cu1 N1 C5 -167.19(12) . . . . ?
O2 Cu1 N1 C5 -35.5(4) . . . . ?
N3 Cu1 N1 C5 1.52(12) . . . . ?
O3 Cu1 N1 C5 92.74(12) . . . . ?
O1 Cu1 N3 C6 54.1(3) . . . . ?
O2 Cu1 N3 C6 172.67(13) . . . . ?
N1 Cu1 N3 C6 -1.67(12) . . . . ?
O3 Cu1 N3 C6 -94.30(13) . . . . ?
O1 Cu1 N3 N4 -127.7(2) . . . . ?
O2 Cu1 N3 N4 -9.14(13) . . . . ?
N1 Cu1 N3 N4 176.52(14) . . . . ?
O3 Cu1 N3 N4 83.89(13) . . . . ?
C6 N3 N4 C7 -108.63(17) . . . . ?
Cu1 N3 N4 C7 73.15(17) . . . . ?
C6 N3 N4 Cu2 90.75(16) . . . . ?
Cu1 N3 N4 Cu2 -87.47(14) . . . . ?
O5 Cu2 N4 C7 27.6(4) . . . . ?
O4 Cu2 N4 C7 -167.40(12) . . . . ?
N6 Cu2 N4 C7 11.04(12) . . . . ?
O5 Cu2 N4 N3 -172.1(3) . . . . ?
O4 Cu2 N4 N3 -7.12(13) . . . . ?
N6 Cu2 N4 N3 171.32(13) . . . . ?
O5 Cu2 N6 C12 -1.14(17) . . . . ?
O4 Cu2 N6 C12 -167.2(6) . . . . ?
N4 Cu2 N6 C12 175.95(17) . . . . ?
O5 Cu2 N6 C8 175.64(13) . . . . ?
O4 Cu2 N6 C8 9.5(7) . . . . ?
N4 Cu2 N6 C8 -7.27(12) . . . . ?
O2 Cu1 O1 C14 -19.71(15) . . . . ?
N3 Cu1 O1 C14 98.8(3) . . . . ?
N1 Cu1 O1 C14 153.26(14) . . . . ?
O3 Cu1 O1 C14 -113.37(14) . . . . ?
O1 Cu1 O2 C16 17.48(14) . . . . ?
N3 Cu1 O2 C16 -150.49(14) . . . . ?
N1 Cu1 O2 C16 -114.1(3) . . . . ?
O3 Cu1 O2 C16 117.64(14) . . . . ?
O5 Cu2 O4 C19 5.17(14) . . . . ?
N4 Cu2 O4 C19 -172.18(14) . . . . ?
N6 Cu2 O4 C19 171.2(6) . . . . ?
O4 Cu2 O5 C21 -8.70(15) . . . . ?
N4 Cu2 O5 C21 156.3(3) . . . . ?
N6 Cu2 O5 C21 172.59(15) . . . . ?
C5 N1 C1 C2 -1.4(3) . . . . ?
Cu1 N1 C1 C2 -179.86(13) . . . . ?
N1 C1 C2 C3 1.4(3) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C1 N1 C5 C4 0.4(2) . . . . ?
Cu1 N1 C5 C4 178.94(13) . . . . ?
C1 N1 C5 C6 -179.78(14) . . . . ?
Cu1 N1 C5 C6 -1.19(18) . . . . ?
C3 C4 C5 N1 0.7(3) . . . . ?
C3 C4 C5 C6 -179.18(16) . . . . ?
N4 N3 C6 N2 3.6(2) . . . . ?
Cu1 N3 C6 N2 -178.04(13) . . . . ?
N4 N3 C6 C5 -176.90(13) . . . . ?
Cu1 N3 C6 C5 1.48(18) . . . . ?
N1 C5 C6 N3 -0.2(2) . . . . ?
C4 C5 C6 N3 179.71(16) . . . . ?
N1 C5 C6 N2 179.38(15) . . . . ?
C4 C5 C6 N2 -0.8(3) . . . . ?
N3 N4 C7 N5 6.9(2) . . . . ?
Cu2 N4 C7 N5 169.47(14) . . . . ?
N3 N4 C7 C8 -174.94(13) . . . . ?
Cu2 N4 C7 C8 -12.37(18) . . . . ?
C12 N6 C8 C9 -0.5(3) . . . . ?
Cu2 N6 C8 C9 -177.50(14) . . . . ?
C12 N6 C8 C7 -179.90(16) . . . . ?
Cu2 N6 C8 C7 3.07(18) . . . . ?
N4 C7 C8 N6 6.0(2) . . . . ?
N5 C7 C8 N6 -175.78(16) . . . . ?
N4 C7 C8 C9 -173.46(17) . . . . ?
N5 C7 C8 C9 4.8(3) . . . . ?
N6 C8 C9 C10 -0.3(3) . . . . ?
C7 C8 C9 C10 179.03(17) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C9 C10 C11 C12 -1.1(3) . . . . ?
C8 N6 C12 C11 0.5(3) . . . . ?
Cu2 N6 C12 C11 177.12(16) . . . . ?
C10 C11 C12 N6 0.3(3) . . . . ?
Cu1 O1 C14 C15 14.6(3) . . . . ?
Cu1 O1 C14 C13 -165.44(13) . . . . ?
O1 C14 C15 C16 -0.2(3) . . . . ?
C13 C14 C15 C16 179.83(18) . . . . ?
Cu1 O2 C16 C15 -9.7(2) . . . . ?
Cu1 O2 C16 C17 169.27(12) . . . . ?
C14 C15 C16 O2 -2.4(3) . . . . ?
C14 C15 C16 C17 178.60(18) . . . . ?
Cu2 O4 C19 C20 0.1(3) . . . . ?
Cu2 O4 C19 C18 -179.74(13) . . . . ?
O4 C19 C20 C21 -4.7(3) . . . . ?
C18 C19 C20 C21 175.1(2) . . . . ?
Cu2 O5 C21 C20 7.1(3) . . . . ?
Cu2 O5 C21 C22 -173.85(14) . . . . ?
C19 C20 C21 O5 0.8(3) . . . . ?
C19 C20 C21 C22 -178.3(2) . . . . ?
