#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:40:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180150 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/47/7104736.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_7104736
loop_
_publ_author_name
'Sabiah, Shahulhameed'
'Varghese, Babu'
'Murthy, Narasimha N'
_publ_section_title
;
 First hexanuclear copper(II) pyrophosphate through hydrolysis of
 phosphodiester with a dicopper complex.
;
_journal_issue                   37
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5636
_journal_page_last               5638
_journal_paper_doi               10.1039/b910094f
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C40 H38 Cl2 Cu2 N4 O10'
_chemical_formula_weight         932.72
_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                 95.760(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2323(8)
_cell_length_b                   9.1681(4)
_cell_length_c                   20.8139(8)
_cell_measurement_reflns_used    9422
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.8
_cell_measurement_theta_min      2.1
_cell_volume                     3841.3(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_molecular_graphics    'ORTEP2 (WinGX)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (WinGX)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker axs kappa Apex2'
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            85833
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.312
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; Blessing, R.H. (1995) Acta Cryst. A51, 33-38.

Sheldrick, G.M. (2004) SADABS, University of G\:ottingen, Germany
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         6755
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0369
_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)+(0.0429P)²+9.3125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                6051
_reflns_number_total             6755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910094f.txt
_cod_data_source_block           615837
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7104736
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
C1 C 0.25982(16) 0.0801(4) 0.20691(15) 0.0185(7) Uani 1 1 d . . .
H1A H 0.2806 -0.0017 0.1872 0.022 Uiso 1 1 calc R . .
H1B H 0.2271 0.0411 0.2333 0.022 Uiso 1 1 calc R . .
C2 C 0.31189(17) 0.1608(4) 0.24966(16) 0.0217(7) Uani 1 1 d . . .
C3 C 0.30059(18) 0.1996(4) 0.31218(17) 0.0281(8) Uani 1 1 d . . .
H3 H 0.2600 0.1772 0.3272 0.034 Uiso 1 1 calc R . .
C4 C 0.3486(2) 0.2706(5) 0.35234(19) 0.0400(10) Uani 1 1 d . . .
H4 H 0.3404 0.2958 0.3941 0.048 Uiso 1 1 calc R . .
C5 C 0.4089(2) 0.3041(5) 0.3302(2) 0.0432(11) Uani 1 1 d . . .
H5 H 0.4413 0.3524 0.3571 0.052 Uiso 1 1 calc R . .
C6 C 0.42126(18) 0.2662(5) 0.26828(19) 0.0341(9) Uani 1 1 d . . .
H6 H 0.4622 0.2881 0.2540 0.041 Uiso 1 1 calc R . .
C7 C 0.37296(17) 0.1954(4) 0.22689(17) 0.0243(7) Uani 1 1 d . . .
C8 C 0.38613(17) 0.1564(4) 0.15992(17) 0.0252(8) Uani 1 1 d . . .
C9 C 0.44754(19) 0.1013(5) 0.1467(2) 0.0354(9) Uani 1 1 d . . .
H9 H 0.4807 0.0859 0.1803 0.042 Uiso 1 1 calc R . .
C10 C 0.4595(2) 0.0692(5) 0.0837(2) 0.0464(12) Uani 1 1 d . . .
H10 H 0.5010 0.0348 0.0753 0.056 Uiso 1 1 calc R . .
C11 C 0.4103(2) 0.0879(5) 0.0335(2) 0.0434(11) Uani 1 1 d . . .
H11 H 0.4182 0.0641 -0.0085 0.052 Uiso 1 1 calc R . .
C12 C 0.3495(2) 0.1420(4) 0.04599(18) 0.0320(9) Uani 1 1 d . . .
H12 H 0.3164 0.1551 0.0121 0.038 Uiso 1 1 calc R . .
C13 C 0.33684(17) 0.1773(4) 0.10849(17) 0.0226(7) Uani 1 1 d . . .
C14 C 0.27374(16) 0.2562(4) 0.11912(16) 0.0224(7) Uani 1 1 d . . .
H14A H 0.2853 0.3451 0.1429 0.027 Uiso 1 1 calc R . .
H14B H 0.2519 0.2845 0.0774 0.027 Uiso 1 1 calc R . .
C15 C 0.18264(16) 0.2840(4) 0.18289(17) 0.0210(7) Uani 1 1 d . . .
H15A H 0.1758 0.3660 0.1535 0.025 Uiso 1 1 calc R . .
H15B H 0.2052 0.3195 0.2232 0.025 Uiso 1 1 calc R . .
C16 C 0.11699(16) 0.2212(4) 0.19498(15) 0.0188(7) Uani 1 1 d . . .
C17 C 0.08028(17) 0.2692(4) 0.24370(16) 0.0215(7) Uani 1 1 d . . .
H17 H 0.0982 0.3350 0.2747 0.026 Uiso 1 1 calc R . .
C18 C 0.01641(17) 0.2166(4) 0.24489(17) 0.0244(8) Uani 1 1 d . . .
H18 H -0.0098 0.2487 0.2763 0.029 Uiso 1 1 calc R . .
C19 C -0.00831(16) 0.1166(4) 0.19948(17) 0.0240(8) Uani 1 1 d . . .
H19 H -0.0515 0.0819 0.1994 0.029 Uiso 1 1 calc R . .
C20 C 0.03177(17) 0.0684(4) 0.15406(17) 0.0222(7) Uani 1 1 d . . .
H20 H 0.0156 -0.0018 0.1243 0.027 Uiso 1 1 calc R . .
C21 C 0.25118(16) -0.3989(4) -0.03344(16) 0.0207(7) Uani 1 1 d . . .
H21A H 0.2635 -0.4647 -0.0667 0.025 Uiso 1 1 calc R . .
H21B H 0.2163 -0.4455 -0.0121 0.025 Uiso 1 1 calc R . .
C22 C 0.31055(16) -0.3754(4) 0.01522(16) 0.0195(7) Uani 1 1 d . . .
C23 C 0.30465(17) -0.3906(4) 0.08092(16) 0.0222(7) Uani 1 1 d . . .
H23 H 0.2631 -0.4084 0.0948 0.027 Uiso 1 1 calc R . .
C24 C 0.35981(19) -0.3795(4) 0.12594(17) 0.0286(8) Uani 1 1 d . . .
H24 H 0.3551 -0.3899 0.1697 0.034 Uiso 1 1 calc R . .
C25 C 0.42153(19) -0.3530(4) 0.10582(18) 0.0310(8) Uani 1 1 d . . .
H25 H 0.4586 -0.3463 0.1359 0.037 Uiso 1 1 calc R . .
C26 C 0.42834(17) -0.3365(4) 0.04024(18) 0.0273(8) Uani 1 1 d . . .
H26 H 0.4700 -0.3180 0.0269 0.033 Uiso 1 1 calc R . .
C27 C 0.37326(17) -0.3473(4) -0.00553(16) 0.0217(7) Uani 1 1 d . . .
C28 C 0.37936(16) -0.3306(4) -0.07549(16) 0.0225(7) Uani 1 1 d . . .
C29 C 0.42905(18) -0.4018(4) -0.10482(18) 0.0293(8) Uani 1 1 d . . .
H29 H 0.4606 -0.4567 -0.0798 0.035 Uiso 1 1 calc R . .
C30 C 0.4321(2) -0.3918(5) -0.17053(19) 0.0345(9) Uani 1 1 d . . .
H30 H 0.4649 -0.4419 -0.1897 0.041 Uiso 1 1 calc R . .
C31 C 0.3865(2) -0.3079(5) -0.20803(18) 0.0332(9) Uani 1 1 d . . .
H31 H 0.3886 -0.3012 -0.2524 0.040 Uiso 1 1 calc R . .
C32 C 0.33789(18) -0.2340(4) -0.17928(17) 0.0265(8) Uani 1 1 d . . .
H32 H 0.3077 -0.1762 -0.2045 0.032 Uiso 1 1 calc R . .
C33 C 0.33309(16) -0.2442(4) -0.11336(16) 0.0221(7) Uani 1 1 d . . .
C34 C 0.27994(16) -0.1634(4) -0.08144(16) 0.0209(7) Uani 1 1 d . . .
H34A H 0.3001 -0.1172 -0.0424 0.025 Uiso 1 1 calc R . .
H34B H 0.2617 -0.0871 -0.1102 0.025 Uiso 1 1 calc R . .
C35 C 0.18042(16) -0.2999(4) -0.12410(16) 0.0232(7) Uani 1 1 d . . .
H35A H 0.2007 -0.3779 -0.1468 0.028 Uiso 1 1 calc R . .
H35B H 0.1754 -0.2161 -0.1526 0.028 Uiso 1 1 calc R . .
C36 C 0.11340(16) -0.3480(4) -0.10721(16) 0.0203(7) Uani 1 1 d . . .
C37 C 0.07297(17) -0.4436(4) -0.14383(17) 0.0229(7) Uani 1 1 d . . .
H37 H 0.0877 -0.4886 -0.1798 0.027 Uiso 1 1 calc R . .
C38 C 0.01009(17) -0.4718(4) -0.12625(17) 0.0249(8) Uani 1 1 d . . .
H38 H -0.0179 -0.5366 -0.1502 0.030 Uiso 1 1 calc R . .
C39 C -0.01073(17) -0.4026(4) -0.07270(16) 0.0223(7) Uani 1 1 d . . .
H39 H -0.0532 -0.4188 -0.0606 0.027 Uiso 1 1 calc R . .
C40 C 0.03236(17) -0.3096(4) -0.03760(16) 0.0225(7) Uani 1 1 d . . .
H40 H 0.0187 -0.2636 -0.0014 0.027 Uiso 1 1 calc R . .
O1 O 0.22534(11) -0.0595(3) 0.05268(11) 0.0222(5) Uani 1 1 d D . .
O2 O 0.09934(14) -0.0859(4) 0.04987(15) 0.0560(10) Uani 1 1 d D . .
O3 O 0.13228(17) -0.1723(3) 0.2051(2) 0.0721(13) Uani 1 1 d . . .
O4 O 0.23295(13) -0.2775(4) 0.19267(14) 0.0444(8) Uani 1 1 d . . .
O5 O 0.1544(3) -0.4085(4) 0.2419(2) 0.0893(17) Uani 1 1 d . . .
O6 O 0.14013(16) -0.3663(3) 0.13014(19) 0.0579(10) Uani 1 1 d . . .
O7 O 0.17280(18) 0.2922(4) -0.0967(2) 0.0654(11) Uani 1 1 d . . .
O8 O 0.06714(14) 0.2100(3) -0.08472(16) 0.0447(7) Uani 1 1 d . . .
O9 O 0.15420(18) 0.0447(3) -0.07777(14) 0.0504(9) Uani 1 1 d . . .
O10 O 0.1444(2) 0.2181(4) 0.00548(14) 0.0644(12) Uani 1 1 d . . .
Cl1 Cl 0.16459(4) -0.30669(9) 0.19265(5) 0.0291(2) Uani 1 1 d . . .
Cl2 Cl 0.13559(4) 0.19194(10) -0.06332(4) 0.0258(2) Uani 1 1 d . . .
Cu1 Cu 0.160616(19) 0.04035(4) 0.098664(18) 0.01816(12) Uani 1 1 d D . .
Cu2 Cu 0.161476(19) -0.16277(4) -0.005149(18) 0.01902(12) Uani 1 1 d D . .
N1 N 0.22500(13) 0.1727(3) 0.15459(13) 0.0170(6) Uani 1 1 d . . .
N2 N 0.09352(13) 0.1205(3) 0.15176(13) 0.0186(6) Uani 1 1 d . . .
N3 N 0.22454(13) -0.2607(3) -0.06466(13) 0.0185(6) Uani 1 1 d . . .
N4 N 0.09382(13) -0.2834(3) -0.05442(13) 0.0189(6) Uani 1 1 d . . .
H1 H 0.2550(14) -0.114(4) 0.0783(3) 0.069(17) Uiso 1 1 d D . .
H2 H 0.0754(3) -0.1515(6) 0.0708(3) 0.45(13) Uiso 1 1 d 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'
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'
N N 0.0061 0.0033 '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
N1 C1 C2 113.6(3) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C7 119.4(3) . . ?
C3 C2 C1 120.6(3) . . ?
C7 C2 C1 120.0(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 118.8(3) . . ?
C6 C7 C8 120.6(3) . . ?
C2 C7 C8 120.6(3) . . ?
C9 C8 C13 118.6(3) . . ?
C9 C8 C7 121.2(3) . . ?
C13 C8 C7 120.1(3) . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.9(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 120.0(3) . . ?
C12 C13 C14 119.3(3) . . ?
C8 C13 C14 120.2(3) . . ?
N1 C14 C13 115.9(3) . . ?
N1 C14 H14A 108.3 . . ?
C13 C14 H14A 108.3 . . ?
N1 C14 H14B 108.3 . . ?
C13 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
N1 C15 C16 111.1(3) . . ?
N1 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
N1 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N2 C16 C17 121.9(3) . . ?
N2 C16 C15 114.4(3) . . ?
C17 C16 C15 123.5(3) . . ?
C18 C17 C16 118.2(3) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.1(3) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N2 C20 C19 121.6(3) . . ?
N2 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
N3 C21 C22 113.4(3) . . ?
N3 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N3 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C27 119.3(3) . . ?
C23 C22 C21 120.3(3) . . ?
C27 C22 C21 120.2(3) . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 120.7(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 119.2(3) . . ?
C26 C27 C28 121.6(3) . . ?
C22 C27 C28 119.2(3) . . ?
C29 C28 C33 119.2(3) . . ?
C29 C28 C27 121.2(3) . . ?
C33 C28 C27 119.5(3) . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 121.3(3) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C28 118.9(3) . . ?
C32 C33 C34 121.6(3) . . ?
C28 C33 C34 119.5(3) . . ?
N3 C34 C33 113.1(3) . . ?
N3 C34 H34A 109.0 . . ?
C33 C34 H34A 109.0 . . ?
N3 C34 H34B 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
N3 C35 C36 110.8(3) . . ?
N3 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
N4 C36 C37 121.8(3) . . ?
N4 C36 C35 114.2(3) . . ?
C37 C36 C35 123.9(3) . . ?
C36 C37 C38 119.0(3) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C37 C38 C39 119.3(3) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 118.9(3) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
N4 C40 C39 121.6(3) . . ?
N4 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
Cu2 O1 Cu1 95.58(10) . . ?
Cu2 O1 H1 117(3) . . ?
Cu1 O1 H1 114.2(2) . . ?
Cu1 O2 Cu2 96.36(13) . . ?
Cu1 O2 H2 119.6(3) . . ?
Cu2 O2 H2 117.1(3) . . ?
Cl2 O9 Cu2 127.26(17) . . ?
O4 Cl1 O5 109.8(3) . . ?
O4 Cl1 O3 107.6(2) . . ?
O5 Cl1 O3 109.5(2) . . ?
O4 Cl1 O6 108.5(2) . . ?
O5 Cl1 O6 109.8(2) . . ?
O3 Cl1 O6 111.5(2) . . ?
O7 Cl2 O8 108.7(2) . . ?
O7 Cl2 O9 110.1(2) . . ?
O8 Cl2 O9 108.1(2) . . ?
O7 Cl2 O10 111.1(2) . . ?
O8 Cl2 O10 108.1(2) . . ?
O9 Cl2 O10 110.69(18) . . ?
O2 Cu1 O1 83.43(11) . . ?
O2 Cu1 N2 94.42(12) . . ?
O1 Cu1 N2 173.06(11) . . ?
O2 Cu1 N1 177.58(13) . . ?
O1 Cu1 N1 97.93(10) . . ?
N2 Cu1 N1 84.00(11) . . ?
O2 Cu1 Cu2 41.90(8) . . ?
O1 Cu1 Cu2 42.16(7) . . ?
N2 Cu1 Cu2 136.29(8) . . ?
N1 Cu1 Cu2 139.71(8) . . ?
O2 Cu2 O1 83.39(11) . . ?
O2 Cu2 N4 93.12(11) . . ?
O1 Cu2 N4 172.55(11) . . ?
O2 Cu2 N3 175.60(13) . . ?
O1 Cu2 N3 99.92(10) . . ?
N4 Cu2 N3 83.26(11) . . ?
O2 Cu2 O9 94.68(15) . . ?
O1 Cu2 O9 89.93(11) . . ?
N4 Cu2 O9 96.92(12) . . ?
N3 Cu2 O9 88.26(11) . . ?
O2 Cu2 Cu1 41.75(8) . . ?
O1 Cu2 Cu1 42.27(7) . . ?
N4 Cu2 Cu1 134.83(8) . . ?
N3 Cu2 Cu1 141.90(7) . . ?
O9 Cu2 Cu1 87.45(7) . . ?
C15 N1 C14 106.1(3) . . ?
C15 N1 C1 110.3(2) . . ?
C14 N1 C1 111.2(2) . . ?
C15 N1 Cu1 105.73(19) . . ?
C14 N1 Cu1 115.7(2) . . ?
C1 N1 Cu1 107.55(19) . . ?
C16 N2 C20 119.2(3) . . ?
C16 N2 Cu1 114.5(2) . . ?
C20 N2 Cu1 125.6(2) . . ?
C35 N3 C21 108.3(3) . . ?
C35 N3 C34 110.4(3) . . ?
C21 N3 C34 111.0(2) . . ?
C35 N3 Cu2 104.30(19) . . ?
C21 N3 Cu2 108.9(2) . . ?
C34 N3 Cu2 113.7(2) . . ?
C36 N4 C40 119.4(3) . . ?
C36 N4 Cu2 115.3(2) . . ?
C40 N4 Cu2 125.2(2) . . ?
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
C1 N1 1.500(4) . ?
C1 C2 1.504(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.390(5) . ?
C2 C7 1.403(5) . ?
C3 C4 1.380(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.489(5) . ?
C8 C9 1.394(5) . ?
C8 C13 1.401(5) . ?
C9 C10 1.388(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.503(5) . ?
C14 N1 1.500(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N1 1.491(4) . ?
C15 C16 1.492(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N2 1.342(4) . ?
C16 C17 1.387(5) . ?
C17 C18 1.382(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(5) . ?
C19 H19 0.9300 . ?
C20 N2 1.343(4) . ?
C20 H20 0.9300 . ?
C21 N3 1.500(4) . ?
C21 C22 1.507(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.392(5) . ?
C22 C27 1.405(5) . ?
C23 C24 1.387(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.394(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.395(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.481(5) . ?
C28 C29 1.390(5) . ?
C28 C33 1.407(5) . ?
C29 C30 1.378(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.381(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.379(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.513(5) . ?
C34 N3 1.501(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 N3 1.495(4) . ?
C35 C36 1.501(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N4 1.343(4) . ?
C36 C37 1.376(5) . ?
C37 C38 1.383(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.385(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.376(5) . ?
C39 H39 0.9300 . ?
C40 N4 1.347(4) . ?
C40 H40 0.9300 . ?
O1 Cu2 1.924(2) . ?
O1 Cu1 1.929(2) . ?
O1 H1 0.91(3) . ?
O2 Cu1 1.912(3) . ?
O2 Cu2 1.918(3) . ?
O2 H2 0.9100(11) . ?
O3 Cl1 1.431(3) . ?
O4 Cl1 1.409(3) . ?
O5 Cl1 1.416(4) . ?
O6 Cl1 1.452(3) . ?
O7 Cl2 1.414(3) . ?
O8 Cl2 1.421(3) . ?
O9 Cl2 1.441(3) . ?
O9 Cu2 2.425(3) . ?
O10 Cl2 1.445(3) . ?
Cu1 N2 1.976(3) . ?
Cu1 N1 2.054(3) . ?
Cu1 Cu2 2.8539(5) . ?
Cu2 N4 1.966(3) . ?
Cu2 N3 2.070(3) . ?
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
N1 C1 C2 C3 106.3(4) . . . . ?
N1 C1 C2 C7 -74.8(4) . . . . ?
C7 C2 C3 C4 -0.4(6) . . . . ?
C1 C2 C3 C4 178.5(4) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C4 C5 C6 C7 0.9(7) . . . . ?
C5 C6 C7 C2 -1.2(6) . . . . ?
C5 C6 C7 C8 179.2(4) . . . . ?
C3 C2 C7 C6 1.0(6) . . . . ?
C1 C2 C7 C6 -177.9(3) . . . . ?
C3 C2 C7 C8 -179.4(3) . . . . ?
C1 C2 C7 C8 1.7(5) . . . . ?
C6 C7 C8 C9 40.9(6) . . . . ?
C2 C7 C8 C9 -138.7(4) . . . . ?
C6 C7 C8 C13 -138.0(4) . . . . ?
C2 C7 C8 C13 42.4(5) . . . . ?
C13 C8 C9 C10 0.6(6) . . . . ?
C7 C8 C9 C10 -178.3(4) . . . . ?
C8 C9 C10 C11 -1.7(7) . . . . ?
C9 C10 C11 C12 1.5(7) . . . . ?
C10 C11 C12 C13 -0.4(7) . . . . ?
C11 C12 C13 C8 -0.7(6) . . . . ?
C11 C12 C13 C14 171.1(4) . . . . ?
C9 C8 C13 C12 0.5(6) . . . . ?
C7 C8 C13 C12 179.5(3) . . . . ?
C9 C8 C13 C14 -171.2(3) . . . . ?
C7 C8 C13 C14 7.8(5) . . . . ?
C12 C13 C14 N1 114.1(4) . . . . ?
C8 C13 C14 N1 -74.1(4) . . . . ?
N1 C15 C16 N2 -33.9(4) . . . . ?
N1 C15 C16 C17 150.7(3) . . . . ?
N2 C16 C17 C18 -3.6(5) . . . . ?
C15 C16 C17 C18 171.5(3) . . . . ?
C16 C17 C18 C19 1.6(5) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C18 C19 C20 N2 -2.3(5) . . . . ?
N3 C21 C22 C23 108.2(4) . . . . ?
N3 C21 C22 C27 -76.0(4) . . . . ?
C27 C22 C23 C24 -0.5(5) . . . . ?
C21 C22 C23 C24 175.4(3) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C23 C24 C25 C26 0.5(6) . . . . ?
C24 C25 C26 C27 -0.4(6) . . . . ?
C25 C26 C27 C22 -0.1(6) . . . . ?
C25 C26 C27 C28 -179.8(3) . . . . ?
C23 C22 C27 C26 0.5(5) . . . . ?
C21 C22 C27 C26 -175.4(3) . . . . ?
C23 C22 C27 C28 -179.8(3) . . . . ?
C21 C22 C27 C28 4.3(5) . . . . ?
C26 C27 C28 C29 46.4(5) . . . . ?
C22 C27 C28 C29 -133.2(4) . . . . ?
C26 C27 C28 C33 -135.2(4) . . . . ?
C22 C27 C28 C33 45.2(5) . . . . ?
C33 C28 C29 C30 -2.0(6) . . . . ?
C27 C28 C29 C30 176.5(4) . . . . ?
C28 C29 C30 C31 1.5(6) . . . . ?
C29 C30 C31 C32 0.0(6) . . . . ?
C30 C31 C32 C33 -1.1(6) . . . . ?
C31 C32 C33 C28 0.7(5) . . . . ?
C31 C32 C33 C34 180.0(3) . . . . ?
C29 C28 C33 C32 0.9(5) . . . . ?
C27 C28 C33 C32 -177.6(3) . . . . ?
C29 C28 C33 C34 -178.5(3) . . . . ?
C27 C28 C33 C34 3.1(5) . . . . ?
C32 C33 C34 N3 104.2(4) . . . . ?
C28 C33 C34 N3 -76.5(4) . . . . ?
N3 C35 C36 N4 31.3(4) . . . . ?
N3 C35 C36 C37 -152.2(3) . . . . ?
N4 C36 C37 C38 1.1(5) . . . . ?
C35 C36 C37 C38 -175.2(3) . . . . ?
C36 C37 C38 C39 0.4(5) . . . . ?
C37 C38 C39 C40 -1.3(5) . . . . ?
C38 C39 C40 N4 0.6(5) . . . . ?
Cu2 O9 Cl2 O7 144.2(3) . . . . ?
Cu2 O9 Cl2 O8 -97.2(3) . . . . ?
Cu2 O9 Cl2 O10 21.0(4) . . . . ?
Cu2 O2 Cu1 O1 -8.50(15) . . . . ?
Cu2 O2 Cu1 N2 178.12(15) . . . . ?
Cu2 O2 Cu1 N1 -133(3) . . . . ?
Cu2 O1 Cu1 O2 8.46(15) . . . . ?
Cu2 O1 Cu1 N2 80.7(9) . . . . ?
Cu2 O1 Cu1 N1 -173.55(10) . . . . ?
Cu1 O2 Cu2 O1 8.52(15) . . . . ?
Cu1 O2 Cu2 N4 -178.08(16) . . . . ?
Cu1 O2 Cu2 N3 147.3(16) . . . . ?
Cu1 O2 Cu2 O9 -80.86(17) . . . . ?
Cu1 O1 Cu2 O2 -8.43(15) . . . . ?
Cu1 O1 Cu2 N4 -70.7(8) . . . . ?
Cu1 O1 Cu2 N3 174.51(10) . . . . ?
Cu1 O1 Cu2 O9 86.29(11) . . . . ?
Cl2 O9 Cu2 O2 25.0(3) . . . . ?
Cl2 O9 Cu2 O1 -58.3(3) . . . . ?
Cl2 O9 Cu2 N4 118.7(3) . . . . ?
Cl2 O9 Cu2 N3 -158.3(3) . . . . ?
Cl2 O9 Cu2 Cu1 -16.1(3) . . . . ?
O1 Cu1 Cu2 O2 167.4(2) . . . . ?
N2 Cu1 Cu2 O2 -2.7(2) . . . . ?
N1 Cu1 Cu2 O2 177.3(2) . . . . ?
O2 Cu1 Cu2 O1 -167.4(2) . . . . ?
N2 Cu1 Cu2 O1 -170.07(16) . . . . ?
N1 Cu1 Cu2 O1 9.90(16) . . . . ?
O2 Cu1 Cu2 N4 2.7(2) . . . . ?
O1 Cu1 Cu2 N4 170.06(16) . . . . ?
N2 Cu1 Cu2 N4 0.00(16) . . . . ?
N1 Cu1 Cu2 N4 179.97(16) . . . . ?
O2 Cu1 Cu2 N3 -176.1(2) . . . . ?
O1 Cu1 Cu2 N3 -8.79(17) . . . . ?
N2 Cu1 Cu2 N3 -178.86(17) . . . . ?
N1 Cu1 Cu2 N3 1.11(18) . . . . ?
O2 Cu1 Cu2 O9 99.9(2) . . . . ?
O1 Cu1 Cu2 O9 -92.70(14) . . . . ?
N2 Cu1 Cu2 O9 97.23(14) . . . . ?
N1 Cu1 Cu2 O9 -82.80(15) . . . . ?
C16 C15 N1 C14 156.2(3) . . . . ?
C16 C15 N1 C1 -83.1(3) . . . . ?
C16 C15 N1 Cu1 32.9(3) . . . . ?
C13 C14 N1 C15 157.2(3) . . . . ?
C13 C14 N1 C1 37.2(4) . . . . ?
C13 C14 N1 Cu1 -85.9(3) . . . . ?
C2 C1 N1 C15 -68.6(3) . . . . ?
C2 C1 N1 C14 48.9(4) . . . . ?
C2 C1 N1 Cu1 176.5(2) . . . . ?
O2 Cu1 N1 C15 -69(3) . . . . ?
O1 Cu1 N1 C15 167.0(2) . . . . ?
N2 Cu1 N1 C15 -19.7(2) . . . . ?
Cu2 Cu1 N1 C15 160.34(15) . . . . ?
O2 Cu1 N1 C14 174(3) . . . . ?
O1 Cu1 N1 C14 49.9(2) . . . . ?
N2 Cu1 N1 C14 -136.8(2) . . . . ?
Cu2 Cu1 N1 C14 43.2(3) . . . . ?
O2 Cu1 N1 C1 49(3) . . . . ?
O1 Cu1 N1 C1 -75.1(2) . . . . ?
N2 Cu1 N1 C1 98.2(2) . . . . ?
Cu2 Cu1 N1 C1 -81.8(2) . . . . ?
C17 C16 N2 C20 2.6(5) . . . . ?
C15 C16 N2 C20 -172.9(3) . . . . ?
C17 C16 N2 Cu1 -168.1(2) . . . . ?
C15 C16 N2 Cu1 16.4(3) . . . . ?
C19 C20 N2 C16 0.4(5) . . . . ?
C19 C20 N2 Cu1 170.0(2) . . . . ?
O2 Cu1 N2 C16 -179.4(2) . . . . ?
O1 Cu1 N2 C16 109.0(8) . . . . ?
N1 Cu1 N2 C16 2.5(2) . . . . ?
Cu2 Cu1 N2 C16 -177.54(17) . . . . ?
O2 Cu1 N2 C20 10.7(3) . . . . ?
O1 Cu1 N2 C20 -61.0(9) . . . . ?
N1 Cu1 N2 C20 -167.5(3) . . . . ?
Cu2 Cu1 N2 C20 12.5(3) . . . . ?
C36 C35 N3 C21 79.1(3) . . . . ?
C36 C35 N3 C34 -159.2(3) . . . . ?
C36 C35 N3 Cu2 -36.7(3) . . . . ?
C22 C21 N3 C35 163.5(3) . . . . ?
C22 C21 N3 C34 42.2(4) . . . . ?
C22 C21 N3 Cu2 -83.7(3) . . . . ?
C33 C34 N3 C35 -74.8(3) . . . . ?
C33 C34 N3 C21 45.3(4) . . . . ?
C33 C34 N3 Cu2 168.4(2) . . . . ?
O2 Cu2 N3 C35 60.9(18) . . . . ?
O1 Cu2 N3 C35 -160.7(2) . . . . ?
N4 Cu2 N3 C35 26.1(2) . . . . ?
O9 Cu2 N3 C35 -71.1(2) . . . . ?
Cu1 Cu2 N3 C35 -154.75(17) . . . . ?
O2 Cu2 N3 C21 -54.6(18) . . . . ?
O1 Cu2 N3 C21 83.8(2) . . . . ?
N4 Cu2 N3 C21 -89.4(2) . . . . ?
O9 Cu2 N3 C21 173.5(2) . . . . ?
Cu1 Cu2 N3 C21 89.8(2) . . . . ?
O2 Cu2 N3 C34 -179(100) . . . . ?
O1 Cu2 N3 C34 -40.5(2) . . . . ?
N4 Cu2 N3 C34 146.3(2) . . . . ?
O9 Cu2 N3 C34 49.1(2) . . . . ?
Cu1 Cu2 N3 C34 -34.5(3) . . . . ?
C37 C36 N4 C40 -1.8(5) . . . . ?
C35 C36 N4 C40 174.8(3) . . . . ?
C37 C36 N4 Cu2 175.4(3) . . . . ?
C35 C36 N4 Cu2 -8.0(4) . . . . ?
C39 C40 N4 C36 0.9(5) . . . . ?
C39 C40 N4 Cu2 -175.9(2) . . . . ?
O2 Cu2 N4 C36 171.5(3) . . . . ?
O1 Cu2 N4 C36 -126.8(8) . . . . ?
N3 Cu2 N4 C36 -11.0(2) . . . . ?
O9 Cu2 N4 C36 76.4(2) . . . . ?
Cu1 Cu2 N4 C36 169.68(18) . . . . ?
O2 Cu2 N4 C40 -11.5(3) . . . . ?
O1 Cu2 N4 C40 50.2(9) . . . . ?
N3 Cu2 N4 C40 165.9(3) . . . . ?
O9 Cu2 N4 C40 -106.6(3) . . . . ?
Cu1 Cu2 N4 C40 -13.3(3) . . . . ?
