#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:36:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179927 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/22/7022299.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_7022299
loop_
_publ_author_name
'Xu, Feng'
'Tao, Tao'
'Zhang, Kun'
'Wang, Xiao-Xu'
'Huang, Wei'
'You, Xiao-Zeng'
_publ_section_title
;
 C-C bond cleavage in acetonitrile by copper(II)-bipyridine complexes and
 in situ formation of cyano-bridged mixed-valent copper complexes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3631
_journal_page_last               3645
_journal_paper_doi               10.1039/c2dt32281a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C62 H60 Cu3 N12, 3(Cl O4), 7(H2 O)'
_chemical_formula_sum            'C62 H74 Cl3 Cu3 N12 O19'
_chemical_formula_weight         1588.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m 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            4
_cell_length_a                   16.6925(18)
_cell_length_b                   33.626(4)
_cell_length_c                   14.1498(16)
_cell_measurement_reflns_used    4544
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.292
_cell_measurement_theta_min      2.242
_cell_volume                     7942.3(16)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (BRUKER 2000)'
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0914
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38493
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.8929
_exptl_absorpt_correction_T_min  0.8766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7095
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1118P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1912
_reflns_number_gt                3473
_reflns_number_total             7095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32281a.txt
_cod_data_source_block           9
_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_cell_volume        7942.4(15)
_cod_database_code               7022299
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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
C1 C 0.4326(3) 0.04511(15) 0.3330(4) 0.0651(14) Uani 1 1 d .
H1 H 0.4544 0.0557 0.2780 0.078 Uiso 1 1 calc R
C2 C 0.4444(3) 0.00553(15) 0.3511(4) 0.0730(16) Uani 1 1 d .
H2 H 0.4744 -0.0100 0.3098 0.088 Uiso 1 1 calc R
C3 C 0.4120(3) -0.01086(15) 0.4302(4) 0.0685(15) Uani 1 1 d .
C4 C 0.4220(4) -0.05435(14) 0.4547(4) 0.095(2) Uani 1 1 d .
H4A H 0.4571 -0.0667 0.4098 0.142 Uiso 1 1 calc R
H4B H 0.3707 -0.0673 0.4530 0.142 Uiso 1 1 calc R
H4C H 0.4444 -0.0567 0.5169 0.142 Uiso 1 1 calc R
C5 C 0.3692(3) 0.01391(15) 0.4902(4) 0.0676(14) Uani 1 1 d .
H5 H 0.3469 0.0038 0.5453 0.081 Uiso 1 1 calc R
C6 C 0.3598(3) 0.05371(14) 0.4681(4) 0.0576(13) Uani 1 1 d .
C7 C 0.3176(3) 0.08250(15) 0.5296(4) 0.0627(13) Uani 1 1 d .
C8 C 0.2773(4) 0.07259(19) 0.6114(4) 0.0881(19) Uani 1 1 d .
H8 H 0.2743 0.0461 0.6298 0.106 Uiso 1 1 calc R
C9 C 0.2421(4) 0.1008(2) 0.6651(5) 0.097(2) Uani 1 1 d .
C10 C 0.1955(6) 0.0894(3) 0.7555(5) 0.161(4) Uani 1 1 d .
H10A H 0.2251 0.0980 0.8100 0.241 Uiso 1 1 calc R
H10B H 0.1886 0.0611 0.7577 0.241 Uiso 1 1 calc R
H10C H 0.1440 0.1021 0.7549 0.241 Uiso 1 1 calc R
C11 C 0.2484(4) 0.1390(2) 0.6381(5) 0.0883(18) Uani 1 1 d .
H11 H 0.2265 0.1591 0.6750 0.106 Uiso 1 1 calc R
C12 C 0.2875(3) 0.14804(17) 0.5559(5) 0.0776(16) Uani 1 1 d .
H12 H 0.2911 0.1746 0.5378 0.093 Uiso 1 1 calc R
C13 C 0.5146(4) 0.15206(14) 0.5222(4) 0.0668(14) Uani 1 1 d .
H13 H 0.4756 0.1530 0.5691 0.080 Uiso 1 1 calc R
C14 C 0.5939(4) 0.15612(14) 0.5480(4) 0.0715(15) Uani 1 1 d .
H14 H 0.6071 0.1599 0.6112 0.086 Uiso 1 1 calc R
C15 C 0.6531(4) 0.15470(15) 0.4814(5) 0.0735(15) Uani 1 1 d .
C16 C 0.7400(4) 0.1592(2) 0.5071(5) 0.119(2) Uani 1 1 d .
H16A H 0.7448 0.1763 0.5612 0.178 Uiso 1 1 calc R
H16B H 0.7686 0.1707 0.4548 0.178 Uiso 1 1 calc R
H16C H 0.7622 0.1336 0.5217 0.178 Uiso 1 1 calc R
C17 C 0.6290(3) 0.14974(15) 0.3887(5) 0.0738(16) Uani 1 1 d .
H17 H 0.6672 0.1488 0.3409 0.089 Uiso 1 1 calc R
C18 C 0.5488(3) 0.14618(13) 0.3662(4) 0.0569(13) Uani 1 1 d .
C19 C 0.5195(3) 0.14108(14) 0.2697(4) 0.0619(14) Uani 1 1 d .
C20 C 0.5677(4) 0.14404(16) 0.1891(5) 0.0794(17) Uani 1 1 d .
H20 H 0.6219 0.1498 0.1954 0.095 Uiso 1 1 calc R
C21 C 0.5356(4) 0.13857(18) 0.1011(5) 0.0852(18) Uani 1 1 d .
C22 C 0.5894(5) 0.1405(3) 0.0151(5) 0.135(3) Uani 1 1 d .
H22A H 0.5638 0.1560 -0.0333 0.203 Uiso 1 1 calc R
H22B H 0.5991 0.1141 -0.0081 0.203 Uiso 1 1 calc R
H22C H 0.6394 0.1527 0.0320 0.203 Uiso 1 1 calc R
C23 C 0.4557(4) 0.13088(19) 0.0942(4) 0.0893(19) Uani 1 1 d .
H23 H 0.4329 0.1269 0.0351 0.107 Uiso 1 1 calc R
C24 C 0.4093(4) 0.12893(17) 0.1723(5) 0.0843(18) Uani 1 1 d .
H24 H 0.3547 0.1242 0.1657 0.101 Uiso 1 1 calc R
C25 C 0.2702(3) 0.20098(15) 0.3176(4) 0.0590(13) Uani 1 1 d .
C26 C 0.1357(5) 0.2500 0.1003(5) 0.0626(19) Uani 1 2 d S
H26 H 0.1878 0.2500 0.0772 0.075 Uiso 1 2 calc SR
C27 C 0.0733(5) 0.2500 0.0367(6) 0.068(2) Uani 1 2 d S
H27 H 0.0838 0.2500 -0.0278 0.081 Uiso 1 2 calc SR
C28 C -0.0063(5) 0.2500 0.0691(6) 0.065(2) Uani 1 2 d S
C29 C -0.0756(5) 0.2500 0.0028(6) 0.092(3) Uani 1 2 d S
H29A H -0.1227 0.2411 0.0355 0.139 Uiso 0.50 1 calc PR
H29B H -0.0646 0.2324 -0.0491 0.139 Uiso 0.50 1 calc PR
H29C H -0.0841 0.2764 -0.0207 0.139 Uiso 0.50 1 calc PR
C30 C -0.0167(4) 0.2500 0.1643(6) 0.0617(19) Uani 1 2 d S
H30 H -0.0685 0.2500 0.1885 0.074 Uiso 1 2 calc SR
C31 C 0.0472(4) 0.2500 0.2261(5) 0.0524(17) Uani 1 2 d S
C32 C 0.0391(5) 0.2500 0.3285(5) 0.0608(18) Uani 1 2 d S
C33 C -0.0352(5) 0.2500 0.3761(7) 0.084(2) Uani 1 2 d S
H33 H -0.0820 0.2500 0.3406 0.101 Uiso 1 2 calc SR
C34 C -0.0409(6) 0.2500 0.4715(7) 0.092(3) Uani 1 2 d S
C35 C -0.1201(6) 0.2500 0.5228(8) 0.140(4) Uani 1 2 d S
H35A H -0.1216 0.2718 0.5665 0.211 Uiso 0.50 1 calc PR
H35B H -0.1261 0.2255 0.5567 0.211 Uiso 0.50 1 calc PR
H35C H -0.1629 0.2527 0.4779 0.211 Uiso 0.50 1 calc PR
C36 C 0.0292(7) 0.2500 0.5227(7) 0.108(3) Uani 1 2 d S
H36 H 0.0280 0.2500 0.5884 0.130 Uiso 1 2 calc SR
C37 C 0.1028(5) 0.2500 0.4739(6) 0.085(2) Uani 1 2 d S
H37 H 0.1499 0.2500 0.5091 0.101 Uiso 1 2 calc SR
Cl1 Cl 0.20286(19) 0.04866(9) 0.2450(3) 0.1785(13) Uani 1 1 d .
Cl2 Cl 0.1869(6) 0.2500 0.7554(4) 0.243(3) Uani 1 2 d SDU
Cu1 Cu 0.37564(4) 0.129370(17) 0.37738(5) 0.0629(3) Uani 1 1 d .
Cu2 Cu 0.21325(5) 0.2500 0.29852(6) 0.0598(3) Uani 1 2 d S
N1 N 0.3917(2) 0.06907(11) 0.3898(3) 0.0552(10) Uani 1 1 d .
N2 N 0.3211(3) 0.12020(12) 0.5000(3) 0.0640(11) Uani 1 1 d .
N3 N 0.4916(2) 0.14692(11) 0.4336(3) 0.0588(11) Uani 1 1 d .
N4 N 0.4407(3) 0.13377(12) 0.2610(3) 0.0664(12) Uani 1 1 d .
N5 N 0.3058(3) 0.17305(13) 0.3386(3) 0.0712(12) Uani 1 1 d .
N6 N 0.1246(3) 0.2500 0.1943(4) 0.0565(15) Uani 1 2 d S
N7 N 0.1085(4) 0.2500 0.3786(5) 0.0662(16) Uani 1 2 d S
O1 O 0.2421(11) 0.0752(6) 0.199(2) 0.64(3) Uani 1 1 d .
O2 O 0.2390(6) 0.0146(2) 0.2552(8) 0.266(5) Uani 1 1 d .
O3 O 0.1293(4) 0.0470(3) 0.2103(6) 0.225(4) Uani 1 1 d .
O4 O 0.2177(8) 0.0752(5) 0.2994(13) 0.494(18) Uani 1 1 d .
O5 O 0.2238(13) 0.2500 0.6600(10) 0.315(7) Uani 1 2 d SU
O6 O 0.2198(10) 0.2272(4) 0.8239(9) 0.250(9) Uani 0.50 1 d P
O7 O 0.1433(11) 0.2164(4) 0.7410(12) 0.218(8) Uani 0.50 1 d P
O8 O 0.2623(8) 0.2500 0.7386(12) 0.315(7) Uani 1 2 d SD
O9 O 0.4492(12) 0.0894(8) 0.817(3) 0.81(2) Uani 1 1 d .
H9A H 0.4985 0.0920 0.8309 1.210 Uiso 1 1 d R
H9B H 0.4439 0.0890 0.7573 1.210 Uiso 1 1 d R
O10 O 0.460(2) 0.1846(11) 0.7638(12) 0.95(4) Uani 1 1 d .
H10E H 0.4445 0.1643 0.7949 1.424 Uiso 1 1 d R
H10D H 0.5106 0.1850 0.7613 1.424 Uiso 1 1 d R
O11 O 0.3452(12) 0.0369(7) -0.015(3) 0.81(2) Uani 1 1 d .
H11A H 0.3821 0.0395 0.0255 1.210 Uiso 1 1 d R
H11B H 0.3032 0.0487 0.0037 1.210 Uiso 1 1 d R
O12 O 0.502(5) 0.016(2) 0.074(2) 1.00(9) Uani 0.50 1 d P
H12A H 0.5314 -0.0005 0.0438 1.495 Uiso 0.50 1 d PR
H12B H 0.5028 0.0103 0.1328 1.495 Uiso 0.50 1 d PR
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'
Cl Cl 0.1484 0.1585 '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
N1 C1 C2 123.4(5) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C3 C2 C1 119.4(5) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C2 C3 C5 117.7(5) . .
C2 C3 C4 122.5(5) . .
C5 C3 C4 119.8(6) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 C3 120.1(5) . .
C6 C5 H5 119.9 . .
C3 C5 H5 119.9 . .
N1 C6 C5 121.1(5) . .
N1 C6 C7 115.2(4) . .
C5 C6 C7 123.7(5) . .
N2 C7 C8 120.9(5) . .
N2 C7 C6 114.5(5) . .
C8 C7 C6 124.6(5) . .
C9 C8 C7 121.0(6) . .
C9 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C11 C9 C8 118.5(6) . .
C11 C9 C10 120.8(7) . .
C8 C9 C10 120.7(7) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 C12 119.4(6) . .
C9 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
N2 C12 C11 122.9(6) . .
N2 C12 H12 118.6 . .
C11 C12 H12 118.6 . .
N3 C13 C14 122.8(5) . .
N3 C13 H13 118.6 . .
C14 C13 H13 118.6 . .
C15 C14 C13 120.5(6) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C17 116.6(5) . .
C14 C15 C16 121.9(6) . .
C17 C15 C16 121.5(6) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C15 120.7(6) . .
C18 C17 H17 119.6 . .
C15 C17 H17 119.6 . .
N3 C18 C17 121.4(5) . .
N3 C18 C19 115.2(5) . .
C17 C18 C19 123.4(5) . .
N4 C19 C20 120.1(5) . .
N4 C19 C18 115.7(5) . .
C20 C19 C18 124.1(5) . .
C21 C20 C19 120.5(6) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C23 C21 C20 118.3(6) . .
C23 C21 C22 122.1(7) . .
C20 C21 C22 119.6(7) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C21 120.8(6) . .
C24 C23 H23 119.6 . .
C21 C23 H23 119.6 . .
C23 C24 N4 121.6(6) . .
C23 C24 H24 119.2 . .
N4 C24 H24 119.2 . .
N5 C25 Cu2 172.7(5) . .
N6 C26 C27 122.9(7) . .
N6 C26 H26 118.5 . .
C27 C26 H26 118.5 . .
C26 C27 C28 120.1(7) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C30 C28 C27 116.4(7) . .
C30 C28 C29 121.7(8) . .
C27 C28 C29 121.9(8) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 C31 122.0(7) . .
C28 C30 H30 119.0 . .
C31 C30 H30 119.0 . .
N6 C31 C30 121.4(7) . .
N6 C31 C32 114.5(6) . .
C30 C31 C32 124.0(7) . .
N7 C32 C33 120.0(7) . .
N7 C32 C31 116.1(7) . .
C33 C32 C31 123.9(7) . .
C34 C33 C32 122.7(8) . .
C34 C33 H33 118.7 . .
C32 C33 H33 118.7 . .
C33 C34 C36 117.7(8) . .
C33 C34 C35 122.9(10) . .
C36 C34 C35 119.4(10) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 C37 118.9(9) . .
C34 C36 H36 120.5 . .
C37 C36 H36 120.5 . .
N7 C37 C36 123.3(8) . .
N7 C37 H37 118.3 . .
C36 C37 H37 118.3 . .
O4 Cl1 O1 72.8(17) . .
O4 Cl1 O2 119.0(8) . .
O1 Cl1 O2 115.5(12) . .
O4 Cl1 O3 117.4(7) . .
O1 Cl1 O3 108.4(10) . .
O2 Cl1 O3 115.7(6) . .
O8 Cl2 O6 74.6(11) . 7_565
O8 Cl2 O6 74.6(11) . .
O6 Cl2 O6 69.1(15) 7_565 .
O8 Cl2 O7 119.9(9) . .
O6 Cl2 O7 142.8(12) 7_565 .
O6 Cl2 O7 81.6(9) . .
O8 Cl2 O7 119.9(9) . 7_565
O6 Cl2 O7 81.6(9) 7_565 7_565
O6 Cl2 O7 142.8(12) . 7_565
O7 Cl2 O7 112.4(18) . 7_565
O8 Cl2 O5 54.8(10) . .
O6 Cl2 O5 119.0(11) 7_565 .
O6 Cl2 O5 119.0(11) . .
O7 Cl2 O5 94.9(8) . .
O7 Cl2 O5 94.9(8) 7_565 .
N5 Cu1 N4 92.14(18) . .
N5 Cu1 N2 95.10(18) . .
N4 Cu1 N2 172.65(17) . .
N5 Cu1 N1 147.60(17) . .
N4 Cu1 N1 94.22(16) . .
N2 Cu1 N1 80.29(16) . .
N5 Cu1 N3 115.47(16) . .
N4 Cu1 N3 78.21(18) . .
N2 Cu1 N3 97.49(17) . .
N1 Cu1 N3 96.92(14) . .
C25 Cu2 C25 118.1(3) 7_565 .
C25 Cu2 N7 109.81(16) 7_565 .
C25 Cu2 N7 109.81(16) . .
C25 Cu2 N6 116.71(15) 7_565 .
C25 Cu2 N6 116.71(15) . .
N7 Cu2 N6 77.8(2) . .
C1 N1 C6 118.3(4) . .
C1 N1 Cu1 127.9(3) . .
C6 N1 Cu1 113.7(3) . .
C7 N2 C12 117.2(5) . .
C7 N2 Cu1 116.2(3) . .
C12 N2 Cu1 126.6(4) . .
C13 N3 C18 117.8(5) . .
C13 N3 Cu1 129.8(4) . .
C18 N3 Cu1 111.5(3) . .
C19 N4 C24 118.7(5) . .
C19 N4 Cu1 118.4(4) . .
C24 N4 Cu1 122.9(4) . .
C25 N5 Cu1 173.9(4) . .
C26 N6 C31 117.1(6) . .
C26 N6 Cu2 127.0(5) . .
C31 N6 Cu2 115.9(5) . .
C37 N7 C32 117.4(7) . .
C37 N7 Cu2 127.0(5) . .
C32 N7 Cu2 115.6(5) . .
Cl2 O6 O6 55.5(8) . 7_565
Cl2 O8 O6 54.7(8) . 7_565
H9A O9 H9B 109.5 . .
H10E O10 H10D 109.5 . .
H11A O11 H11B 109.4 . .
H12A O12 H12B 110.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.328(6) .
C1 C2 1.370(7) .
C1 H1 0.9300 .
C2 C3 1.360(7) .
C2 H2 0.9300 .
C3 C5 1.387(7) .
C3 C4 1.512(7) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.383(6) .
C5 H5 0.9300 .
C6 N1 1.333(6) .
C6 C7 1.480(7) .
C7 N2 1.336(6) .
C7 C8 1.379(7) .
C8 C9 1.350(8) .
C8 H8 0.9300 .
C9 C11 1.343(9) .
C9 C10 1.545(9) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.368(8) .
C11 H11 0.9300 .
C12 N2 1.347(6) .
C12 H12 0.9300 .
C13 N3 1.322(6) .
C13 C14 1.380(7) .
C13 H13 0.9300 .
C14 C15 1.366(8) .
C14 H14 0.9300 .
C15 C17 1.382(7) .
C15 C16 1.504(8) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.381(7) .
C17 H17 0.9300 .
C18 N3 1.350(6) .
C18 C19 1.461(7) .
C19 N4 1.344(6) .
C19 C20 1.399(7) .
C20 C21 1.368(8) .
C20 H20 0.9300 .
C21 C23 1.362(9) .
C21 C22 1.513(9) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.351(8) .
C23 H23 0.9300 .
C24 N4 1.370(7) .
C24 H24 0.9300 .
C25 N5 1.150(6) .
C25 Cu2 1.922(5) .
C26 N6 1.343(8) .
C26 C27 1.376(10) .
C26 H26 0.9300 .
C27 C28 1.405(10) .
C27 H27 0.9300 .
C28 C30 1.358(10) .
C28 C29 1.490(10) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.379(9) .
C30 H30 0.9300 .
C31 N6 1.368(8) .
C31 C32 1.455(10) .
C32 N7 1.359(8) .
C32 C33 1.411(10) .
C33 C34 1.353(11) .
C33 H33 0.9300 .
C34 C36 1.377(12) .
C34 C35 1.507(12) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C37 1.410(12) .
C36 H36 0.9300 .
C37 N7 1.353(9) .
C37 H37 0.9300 .
Cl1 O4 1.204(8) .
Cl1 O1 1.284(14) .
Cl1 O2 1.302(7) .
Cl1 O3 1.324(6) .
Cl2 O8 1.280(10) .
Cl2 O6 1.351(10) 7_565
Cl2 O6 1.351(10) .
Cl2 O7 1.361(13) .
Cl2 O7 1.361(13) 7_565
Cl2 O5 1.484(17) .
Cu1 N5 1.954(4) .
Cu1 N4 1.978(4) .
Cu1 N2 1.984(4) .
Cu1 N1 2.053(4) .
Cu1 N3 2.175(4) .
Cu2 C25 1.922(5) 7_565
Cu2 N7 2.083(6) .
Cu2 N6 2.090(6) .
O6 O6 1.53(3) 7_565
O8 O6 1.595(17) 7_565
O9 H9A 0.8501 .
O9 H9B 0.8500 .
O10 H10E 0.8499 .
O10 H10D 0.8500 .
O11 H11A 0.8499 .
O11 H11B 0.8504 .
O12 H12A 0.8501 .
O12 H12B 0.8502 .
