#------------------------------------------------------------------------------
#$Date: 2016-02-04 17:11:49 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175851 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/82/7038276.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_7038276
loop_
_publ_author_name
'de Campos, Nathália R'
'Ribeiro, Marcos A.'
'Oliveira, Willian X. C.'
'Reis, Daniella O.'
'Stumpf, Humberto O.'
'Doriguetto, Antônio C'
'Machado, Flávia C'
'Pinheiro, Carlos B.'
'Lloret, Francesc'
'Julve, Miguel'
'Cano, Joan'
'Marinho, Maria V.'
_publ_section_title
;
 Magneto-structural versatility of copper(ii)-3-phenylpropionate
 coordination polymers with N-donor coligands.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              172
_journal_page_last               189
_journal_paper_doi               10.1039/c5dt03401a
_journal_volume                  45
_journal_year                    2015
_chemical_formula_sum            'C46 H44 Cu2 N2 O8 S'
_chemical_formula_weight         911.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-16 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                83.844(3)
_cell_angle_beta                 79.762(3)
_cell_angle_gamma                69.662(4)
_cell_formula_units_Z            2
_cell_length_a                   9.8067(4)
_cell_length_b                   11.9518(5)
_cell_length_c                   19.7047(7)
_cell_measurement_reflns_used    5931
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      31.0292
_cell_measurement_theta_min      1.8157
_cell_volume                     2128.49(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'SXGraph in WINGX (Farrugia, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SuperFlip (Palatinus & Chapius, 2007)'
_diffrn_ambient_temperature      270(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19202
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.056
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Thu Jun 28 21:25:41 2012'
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             944
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.6302
_exptl_crystal_size_mid          0.2438
_exptl_crystal_size_min          0.1412
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8699
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0422P)²+0.7839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6896
_reflns_number_total             8699
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03401a2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2128.50(16)
_cod_database_code               7038276
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.89417(3) 0.04032(2) 0.05147(2) 0.03559(9) Uani 1 1 d . . . . .
Cu2 Cu 0.90423(3) 0.49178(3) 0.46384(2) 0.04502(10) Uani 1 1 d . . . . .
S1 S 0.42965(7) 0.42306(7) 0.27728(4) 0.0602(2) Uani 1 1 d . . . . .
O3 O 0.9841(2) 0.59437(16) 0.39464(10) 0.0555(5) Uani 1 1 d . . . . .
O2 O 0.76877(18) 0.63608(15) 0.51053(10) 0.0514(5) Uani 1 1 d . . . . .
O6 O 0.9057(2) 0.19307(14) 0.00811(9) 0.0508(5) Uani 1 1 d . . . . .
O8 O 0.9151(2) -0.12567(15) 0.07986(10) 0.0653(6) Uani 1 1 d . . . . .
O4 O 1.06682(19) 0.34880(16) 0.42876(11) 0.0586(5) Uani 1 1 d . . . . .
C18 C 0.9684(4) 1.0021(3) 0.3468(2) 0.0752(9) Uani 1 1 d . . . . .
H18 H 1.0555 1.0035 0.3194 0.090 Uiso 1 1 calc R U . . .
O7 O 1.0590(2) 0.02243(18) 0.10141(10) 0.0607(5) Uani 1 1 d . . . . .
C3 C 0.7566(3) 0.8790(2) 0.61322(18) 0.0625(8) Uani 1 1 d . . . . .
H3A H 0.8179 0.8322 0.6468 0.075 Uiso 1 1 calc R U . . .
H3B H 0.8188 0.9075 0.5767 0.075 Uiso 1 1 calc R U . . .
N2 N 0.7240(2) 0.13418(17) 0.13216(10) 0.0417(5) Uani 1 1 d . . . . .
C13 C 0.9272(3) 0.9019(3) 0.34853(15) 0.0588(7) Uani 1 1 d . . . . .
N1 N 0.7499(2) 0.47040(17) 0.40372(12) 0.0433(5) Uani 1 1 d . . . . .
C14 C 0.7957(4) 0.9037(3) 0.3882(2) 0.0778(10) Uani 1 1 d . . . . .
H14 H 0.7640 0.8384 0.3898 0.093 Uiso 1 1 calc R U . . .
C8 C 0.5094(5) 1.1974(3) 0.6508(2) 0.0939(13) Uani 1 1 d . . . . .
H8 H 0.4946 1.2737 0.6304 0.113 Uiso 1 1 calc R U . . .
C31 C 1.0579(3) 0.3535(2) -0.13860(15) 0.0587(8) Uani 1 1 d . . . . .
H31A H 1.1606 0.3232 -0.1324 0.070 Uiso 1 1 calc R U . . .
H31B H 1.0457 0.3091 -0.1742 0.070 Uiso 1 1 calc R U . . .
C25 C 0.5469(3) 0.3095(2) 0.22223(12) 0.0430(6) Uani 1 1 d . . . . .
C32 C 1.0157(3) 0.4836(2) -0.16083(12) 0.0402(5) Uani 1 1 d . . . . .
C26 C 0.5115(3) 0.3062(2) 0.15772(13) 0.0532(7) Uani 1 1 d . . . . .
H26 H 0.4273 0.3624 0.1437 0.064 Uiso 1 1 calc R U . . .
C5 C 0.5563(4) 0.9738(3) 0.71061(18) 0.0728(9) Uani 1 1 d . . . . .
H5 H 0.5732 0.8983 0.7325 0.087 Uiso 1 1 calc R U . . .
C2 C 0.6946(3) 0.7990(2) 0.58284(17) 0.0547(7) Uani 1 1 d . . . . .
H2A H 0.6265 0.7758 0.6187 0.066 Uiso 1 1 calc R U . . .
H2B H 0.6392 0.8447 0.5470 0.066 Uiso 1 1 calc R U . . .
C24 C 0.6695(3) 0.2207(2) 0.24162(13) 0.0484(6) Uani 1 1 d . . . . .
H24 H 0.6946 0.2185 0.2852 0.058 Uiso 1 1 calc R U . . .
C4 C 0.6395(3) 0.9856(2) 0.64778(17) 0.0566(7) Uani 1 1 d . . . . .
C12 C 1.0206(4) 0.7962(3) 0.30785(17) 0.0732(9) Uani 1 1 d . . . . .
H12A H 1.0674 0.8239 0.2650 0.088 Uiso 1 1 calc R U . . .
H12B H 0.9577 0.7562 0.2961 0.088 Uiso 1 1 calc R U . . .
C33 C 0.9240(3) 0.5307(2) -0.20995(14) 0.0530(7) Uani 1 1 d . . . . .
H33 H 0.8909 0.4802 -0.2303 0.064 Uiso 1 1 calc R U . . .
C35 C 0.9246(4) 0.7243(3) -0.19969(19) 0.0795(11) Uani 1 1 d . . . . .
H35 H 0.8945 0.8051 -0.2132 0.095 Uiso 1 1 calc R U . . .
C37 C 1.0602(3) 0.5621(3) -0.13079(14) 0.0542(7) Uani 1 1 d . . . . .
H37 H 1.1223 0.5335 -0.0976 0.065 Uiso 1 1 calc R U . . .
C21 C 0.7664(3) 0.4890(3) 0.33561(16) 0.0590(8) Uani 1 1 d . . . . .
H21 H 0.8451 0.5127 0.3141 0.071 Uiso 1 1 calc R U . . .
C19 C 0.6356(3) 0.4386(2) 0.43310(14) 0.0473(6) Uani 1 1 d . . . . .
H19 H 0.6223 0.4254 0.4808 0.057 Uiso 1 1 calc R U . . .
C17 C 0.8834(4) 1.1001(3) 0.3849(2) 0.0874(11) Uani 1 1 d . . . . .
H17 H 0.9145 1.1654 0.3841 0.105 Uiso 1 1 calc R U . . .
C36 C 1.0130(4) 0.6828(3) -0.14978(17) 0.0708(10) Uani 1 1 d . . . . .
H36 H 1.0413 0.7353 -0.1286 0.085 Uiso 1 1 calc R U . . .
C20 C 0.5351(3) 0.4238(2) 0.39696(13) 0.0465(6) Uani 1 1 d . . . . .
H20 H 0.4552 0.4029 0.4199 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6169(4) 1.0984(3) 0.6188(2) 0.0770(10) Uani 1 1 d . . . . .
H9 H 0.6736 1.1098 0.5772 0.092 Uiso 1 1 calc R U . . .
C27 C 0.6030(3) 0.2183(2) 0.11463(13) 0.0517(7) Uani 1 1 d . . . . .
H27 H 0.5793 0.2175 0.0711 0.062 Uiso 1 1 calc R U . . .
C7 C 0.4265(4) 1.1813(3) 0.7120(2) 0.0866(11) Uani 1 1 d . . . . .
H7 H 0.3546 1.2467 0.7332 0.104 Uiso 1 1 calc R U . . .
C15 C 0.7105(4) 1.0027(4) 0.4256(2) 0.0965(13) Uani 1 1 d . . . . .
H15 H 0.6224 1.0028 0.4526 0.116 Uiso 1 1 calc R U . . .
C23 C 0.5559(2) 0.4405(2) 0.32641(13) 0.0434(6) Uani 1 1 d . . . . .
C30 C 0.9633(4) 0.3356(2) -0.07173(16) 0.0659(9) Uani 1 1 d . . . . .
H30A H 0.9807 0.3773 -0.0363 0.079 Uiso 1 1 calc R U . . .
H30B H 0.8609 0.3728 -0.0778 0.079 Uiso 1 1 calc R U . . .
C16 C 0.7536(5) 1.0999(3) 0.4234(2) 0.0913(12) Uani 1 1 d . . . . .
H16 H 0.6945 1.1661 0.4483 0.110 Uiso 1 1 calc R U . . .
C6 C 0.4490(4) 1.0703(4) 0.74199(19) 0.0844(11) Uani 1 1 d . . . . .
H6 H 0.3921 1.0592 0.7836 0.101 Uiso 1 1 calc R U . . .
C34 C 0.8810(4) 0.6487(3) -0.22932(18) 0.0751(10) Uani 1 1 d . . . . .
H34 H 0.8208 0.6776 -0.2633 0.090 Uiso 1 1 calc R U . . .
C28 C 0.7538(3) 0.1358(2) 0.19545(13) 0.0451(6) Uani 1 1 d . . . . .
H28 H 0.8360 0.0763 0.2091 0.054 Uiso 1 1 calc R U . . .
C29 C 0.9873(3) 0.2075(2) -0.04588(14) 0.0506(7) Uani 1 1 d . . . . .
C1 C 0.8088(3) 0.6869(2) 0.55250(15) 0.0466(6) Uani 1 1 d . . . . .
C22 C 0.6736(3) 0.4751(3) 0.29516(15) 0.0624(8) Uani 1 1 d . . . . .
H22 H 0.6897 0.4888 0.2475 0.075 Uiso 1 1 calc R U . . .
C10 C 1.0855(3) 0.6305(2) 0.40319(16) 0.0504(7) Uani 1 1 d . . . . .
C11 C 1.1389(3) 0.7061(3) 0.34529(17) 0.0655(8) Uani 1 1 d . . . . .
H11A H 1.2098 0.6533 0.3117 0.079 Uiso 1 1 calc R U . . .
H11B H 1.1902 0.7491 0.3641 0.079 Uiso 1 1 calc R U . . .
O1 O 0.8512(2) 0.39358(17) 0.54427(12) 0.0613(5) Uani 1 1 d . . . . .
O5 O 0.7614(2) 0.04149(18) -0.01281(11) 0.0625(5) Uani 1 1 d . . . . .
C38 C 0.8075(3) 0.0144(3) -0.07412(18) 0.0652(9) Uani 1 1 d . . . . .
C39A C 0.6769(5) 0.0039(6) -0.1066(3) 0.0486(15) Uani 0.509(6) 1 d D . P A 1
H39A H 0.6868 0.0345 -0.1541 0.058 Uiso 0.509(6) 1 calc R U P A 1
H39B H 0.6922 -0.0806 -0.1078 0.058 Uiso 0.509(6) 1 calc R U P A 1
C40A C 0.5186(5) 0.0636(4) -0.0744(3) 0.0610(18) Uani 0.509(6) 1 d D . P A 1
H40A H 0.5137 0.0256 -0.0284 0.073 Uiso 0.509(6) 1 calc R U P A 1
H40B H 0.4636 0.0321 -0.0990 0.073 Uiso 0.509(6) 1 calc R U P A 1
C41A C 0.4175(7) 0.1938(4) -0.0631(4) 0.062(3) Uani 0.509(6) 1 d DG . P A 1
C42A C 0.3036(7) 0.2513(6) -0.0125(3) 0.064(2) Uani 0.509(6) 1 d G . P A 1
H42A H 0.2349 0.2154 0.0077 0.077 Uiso 0.509(6) 1 calc R U P A 1
C43A C 0.2922(7) 0.3624(6) 0.0079(4) 0.069(4) Uani 0.509(6) 1 d G . P A 1
H43A H 0.2160 0.4008 0.0417 0.083 Uiso 0.509(6) 1 calc R U P A 1
C44A C 0.3948(7) 0.4160(5) -0.0224(4) 0.056(2) Uani 0.509(6) 1 d G . P A 1
H44A H 0.3873 0.4903 -0.0087 0.067 Uiso 0.509(6) 1 calc R U P A 1
C45A C 0.5088(6) 0.3586(5) -0.0730(3) 0.0515(17) Uani 0.509(6) 1 d G . P A 1
H45A H 0.5775 0.3944 -0.0932 0.062 Uiso 0.509(6) 1 calc R U P A 1
C46A C 0.5202(5) 0.2475(5) -0.0933(3) 0.0408(18) Uani 0.509(6) 1 d G . P A 1
H46A H 0.5964 0.2090 -0.1272 0.049 Uiso 0.509(6) 1 calc R U P A 1
C39B C 0.7150(7) 0.0538(5) -0.1353(3) 0.0494(16) Uani 0.491(6) 1 d D . P A 2
H39C H 0.7796 0.0216 -0.1771 0.059 Uiso 0.491(6) 1 calc R U P A 2
H39D H 0.6397 0.0164 -0.1265 0.059 Uiso 0.491(6) 1 calc R U P A 2
C40B C 0.6405(6) 0.1861(5) -0.1492(3) 0.064(2) Uani 0.491(6) 1 d D . P A 2
H40C H 0.7209 0.2174 -0.1626 0.077 Uiso 0.491(6) 1 calc R U P A 2
H40D H 0.5986 0.1911 -0.1909 0.077 Uiso 0.491(6) 1 calc R U P A 2
C41B C 0.5278(7) 0.2776(6) -0.1057(4) 0.076(3) Uani 0.491(6) 1 d DG . P A 2
C42B C 0.4708(8) 0.2007(4) -0.0613(4) 0.055(2) Uani 0.491(6) 1 d G . P A 2
H42B H 0.5032 0.1198 -0.0696 0.066 Uiso 0.491(6) 1 calc R U P A 2
C43B C 0.3654(8) 0.2448(6) -0.0046(4) 0.066(2) Uani 0.491(6) 1 d G . P A 2
H43B H 0.3273 0.1934 0.0251 0.079 Uiso 0.491(6) 1 calc R U P A 2
C44B C 0.3170(8) 0.3658(7) 0.0077(4) 0.059(3) Uani 0.491(6) 1 d G . P A 2
H44B H 0.2464 0.3953 0.0457 0.071 Uiso 0.491(6) 1 calc R U P A 2
C45B C 0.3739(10) 0.4427(4) -0.0367(5) 0.086(5) Uani 0.491(6) 1 d G . P A 2
H45B H 0.3415 0.5236 -0.0284 0.103 Uiso 0.491(6) 1 calc R U P A 2
C46B C 0.4793(9) 0.3986(6) -0.0934(4) 0.094(4) Uani 0.491(6) 1 d G . P A 2
H46B H 0.5175 0.4500 -0.1231 0.113 Uiso 0.491(6) 1 calc R U P A 2
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'
S S 0.1246 0.1234 '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
O8 Cu1 O6 168.46(7) . .
O8 Cu1 O5 90.14(10) . .
O6 Cu1 O5 89.14(9) . .
O8 Cu1 O7 87.77(9) . .
O6 Cu1 O7 90.65(9) . .
O5 Cu1 O7 168.52(7) . .
O8 Cu1 N2 101.25(8) . .
O6 Cu1 N2 90.27(7) . .
O5 Cu1 N2 96.51(8) . .
O7 Cu1 N2 94.97(8) . .
O8 Cu1 Cu1 87.66(5) . 2_755
O6 Cu1 Cu1 80.80(5) . 2_755
O5 Cu1 Cu1 85.23(6) . 2_755
O7 Cu1 Cu1 83.41(6) . 2_755
N2 Cu1 Cu1 170.89(6) . 2_755
O1 Cu2 O2 88.92(8) . .
O1 Cu2 O3 168.60(8) . .
O2 Cu2 O3 89.38(8) . .
O1 Cu2 O4 89.28(9) . .
O2 Cu2 O4 168.80(7) . .
O3 Cu2 O4 90.20(8) . .
O1 Cu2 N1 94.52(8) . .
O2 Cu2 N1 96.97(7) . .
O3 Cu2 N1 96.88(8) . .
O4 Cu2 N1 94.20(7) . .
O1 Cu2 Cu2 84.44(6) . 2_766
O2 Cu2 Cu2 85.08(5) . 2_766
O3 Cu2 Cu2 84.18(6) . 2_766
O4 Cu2 Cu2 83.74(5) . 2_766
N1 Cu2 Cu2 177.69(5) . 2_766
C25 S1 C23 101.31(11) . .
C10 O3 Cu2 123.3(2) . .
C1 O2 Cu2 122.06(16) . .
C29 O6 Cu1 126.69(16) . .
C29 O8 Cu1 118.91(17) 2_755 .
C1 O4 Cu2 123.75(17) 2_766 .
C17 C18 C13 121.7(4) . .
C17 C18 H18 119.2 . .
C13 C18 H18 119.2 . .
C38 O7 Cu1 123.47(18) 2_755 .
C4 C3 C2 113.5(2) . .
C4 C3 H3A 108.9 . .
C2 C3 H3A 108.9 . .
C4 C3 H3B 108.9 . .
C2 C3 H3B 108.9 . .
H3A C3 H3B 107.7 . .
C28 N2 C27 117.1(2) . .
C28 N2 Cu1 120.87(16) . .
C27 N2 Cu1 119.14(16) . .
C14 C13 C18 117.8(3) . .
C14 C13 C12 120.9(3) . .
C18 C13 C12 121.2(3) . .
C19 N1 C21 117.0(2) . .
C19 N1 Cu2 121.85(18) . .
C21 N1 Cu2 121.13(17) . .
C13 C14 C15 120.1(4) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C7 C8 C9 119.7(3) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C32 C31 C30 110.4(2) . .
C32 C31 H31A 109.6 . .
C30 C31 H31A 109.6 . .
C32 C31 H31B 109.6 . .
C30 C31 H31B 109.6 . .
H31A C31 H31B 108.1 . .
C24 C25 C26 118.2(2) . .
C24 C25 S1 123.01(19) . .
C26 C25 S1 118.77(19) . .
C33 C32 C37 117.3(2) . .
C33 C32 C31 120.7(2) . .
C37 C32 C31 121.9(3) . .
C27 C26 C25 118.9(2) . .
C27 C26 H26 120.6 . .
C25 C26 H26 120.6 . .
C6 C5 C4 122.1(3) . .
C6 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
C1 C2 C3 114.8(2) . .
C1 C2 H2A 108.6 . .
C3 C2 H2A 108.6 . .
C1 C2 H2B 108.6 . .
C3 C2 H2B 108.6 . .
H2A C2 H2B 107.6 . .
C28 C24 C25 118.9(2) . .
C28 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
C9 C4 C5 117.4(3) . .
C9 C4 C3 120.7(3) . .
C5 C4 C3 121.9(3) . .
C13 C12 C11 114.1(3) . .
C13 C12 H12A 108.7 . .
C11 C12 H12A 108.7 . .
C13 C12 H12B 108.7 . .
C11 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
C34 C33 C32 121.7(3) . .
C34 C33 H33 119.1 . .
C32 C33 H33 119.1 . .
C34 C35 C36 120.2(3) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C32 C37 C36 120.6(3) . .
C32 C37 H37 119.7 . .
C36 C37 H37 119.7 . .
N1 C21 C22 123.5(3) . .
N1 C21 H21 118.2 . .
C22 C21 H21 118.2 . .
N1 C19 C20 123.8(3) . .
N1 C19 H19 118.1 . .
C20 C19 H19 118.1 . .
C16 C17 C18 119.4(4) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
C35 C36 C37 119.7(3) . .
C35 C36 H36 120.1 . .
C37 C36 H36 120.1 . .
C23 C20 C19 118.4(2) . .
C23 C20 H20 120.8 . .
C19 C20 H20 120.8 . .
C4 C9 C8 120.9(3) . .
C4 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
N2 C27 C26 123.3(2) . .
N2 C27 H27 118.3 . .
C26 C27 H27 118.3 . .
C6 C7 C8 120.1(3) . .
C6 C7 H7 119.9 . .
C8 C7 H7 119.9 . .
C16 C15 C14 121.1(4) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C20 C23 C22 118.4(2) . .
C20 C23 S1 120.29(19) . .
C22 C23 S1 121.2(2) . .
C29 C30 C31 115.9(2) . .
C29 C30 H30A 108.3 . .
C31 C30 H30A 108.3 . .
C29 C30 H30B 108.3 . .
C31 C30 H30B 108.3 . .
H30A C30 H30B 107.4 . .
C17 C16 C15 119.9(4) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C7 C6 C5 119.7(4) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C35 C34 C33 120.5(3) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
N2 C28 C24 123.5(2) . .
N2 C28 H28 118.3 . .
C24 C28 H28 118.3 . .
O6 C29 O8 125.8(2) . 2_755
O6 C29 C30 115.7(2) . .
O8 C29 C30 118.5(2) 2_755 .
O4 C1 O2 125.3(2) 2_766 .
O4 C1 C2 118.3(2) 2_766 .
O2 C1 C2 116.4(2) . .
C21 C22 C23 118.8(3) . .
C21 C22 H22 120.6 . .
C23 C22 H22 120.6 . .
O3 C10 O1 124.9(3) . 2_766
O3 C10 C11 117.8(3) . .
O1 C10 C11 117.2(3) 2_766 .
C10 C11 C12 115.8(3) . .
C10 C11 H11A 108.3 . .
C12 C11 H11A 108.3 . .
C10 C11 H11B 108.3 . .
C12 C11 H11B 108.3 . .
H11A C11 H11B 107.4 . .
C10 O1 Cu2 123.14(17) 2_766 .
C38 O5 Cu1 122.17(18) . .
O5 C38 O7 125.6(3) . 2_755
O5 C38 C39B 125.9(3) . .
O7 C38 C39B 106.3(3) 2_755 .
O5 C38 C39A 108.4(3) . .
O7 C38 C39A 124.5(3) 2_755 .
C40A C39A C38 120.6(4) . .
C40A C39A H39A 107.2 . .
C38 C39A H39A 107.2 . .
C40A C39A H39B 107.2 . .
C38 C39A H39B 107.2 . .
H39A C39A H39B 106.8 . .
C39A C40A C41A 135.1(5) . .
C39A C40A H40A 103.4 . .
C41A C40A H40A 103.4 . .
C39A C40A H40B 103.4 . .
C41A C40A H40B 103.4 . .
H40A C40A H40B 105.2 . .
C42A C41A C46A 120.0 . .
C42A C41A C40A 135.2(5) . .
C46A C41A C40A 96.7(4) . .
C43A C42A C41A 120.0 . .
C43A C42A H42A 120.0 . .
C41A C42A H42A 120.0 . .
C42A C43A C44A 120.0 . .
C42A C43A H43A 120.0 . .
C44A C43A H43A 120.0 . .
C45A C44A C43A 120.0 . .
C45A C44A H44A 120.0 . .
C43A C44A H44A 120.0 . .
C46A C45A C44A 120.0 . .
C46A C45A H45A 120.0 . .
C44A C45A H45A 120.0 . .
C45A C46A C41A 120.0 . .
C45A C46A H46A 120.0 . .
C41A C46A H46A 120.0 . .
C40B C39B C38 117.7(4) . .
C40B C39B H39C 107.9 . .
C38 C39B H39C 107.9 . .
C40B C39B H39D 107.9 . .
C38 C39B H39D 107.9 . .
H39C C39B H39D 107.2 . .
C41B C40B C39B 131.3(5) . .
C41B C40B H40C 104.4 . .
C39B C40B H40C 104.4 . .
C41B C40B H40D 104.4 . .
C39B C40B H40D 104.4 . .
H40C C40B H40D 105.6 . .
C42B C41B C46B 120.0 . .
C42B C41B C40B 97.4(6) . .
C46B C41B C40B 142.2(6) . .
C41B C42B C43B 120.0 . .
C41B C42B H42B 120.0 . .
C43B C42B H42B 120.0 . .
C44B C43B C42B 120.0 . .
C44B C43B H43B 120.0 . .
C42B C43B H43B 120.0 . .
C43B C44B C45B 120.0 . .
C43B C44B H44B 120.0 . .
C45B C44B H44B 120.0 . .
C46B C45B C44B 120.0 . .
C46B C45B H45B 120.0 . .
C44B C45B H45B 120.0 . .
C45B C46B C41B 120.0 . .
C45B C46B H46B 120.0 . .
C41B C46B H46B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O8 1.9521(17) .
Cu1 O6 1.9624(16) .
Cu1 O5 1.9669(19) .
Cu1 O7 1.9768(19) .
Cu1 N2 2.1700(19) .
Cu1 Cu1 2.6236(5) 2_755
Cu2 O1 1.973(2) .
Cu2 O2 1.9746(17) .
Cu2 O3 1.9762(19) .
Cu2 O4 1.9768(17) .
Cu2 N1 2.175(2) .
Cu2 Cu2 2.6204(6) 2_766
S1 C25 1.769(2) .
S1 C23 1.779(2) .
O3 C10 1.257(3) .
O2 C1 1.263(3) .
O6 C29 1.247(3) .
O8 C29 1.258(3) 2_755
O4 C1 1.254(3) 2_766
C18 C17 1.385(5) .
C18 C13 1.386(4) .
C18 H18 0.9300 .
O7 C38 1.264(4) 2_755
C3 C4 1.515(4) .
C3 C2 1.516(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
N2 C28 1.334(3) .
N2 C27 1.334(3) .
C13 C14 1.379(4) .
C13 C12 1.493(4) .
N1 C19 1.324(3) .
N1 C21 1.327(4) .
C14 C15 1.386(5) .
C14 H14 0.9300 .
C8 C7 1.364(5) .
C8 C9 1.402(5) .
C8 H8 0.9300 .
C31 C32 1.500(3) .
C31 C30 1.512(4) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C25 C24 1.381(3) .
C25 C26 1.384(3) .
C32 C33 1.379(4) .
C32 C37 1.384(4) .
C26 C27 1.377(3) .
C26 H26 0.9300 .
C5 C6 1.378(5) .
C5 C4 1.379(5) .
C5 H5 0.9300 .
C2 C1 1.515(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C24 C28 1.375(3) .
C24 H24 0.9300 .
C4 C9 1.366(4) .
C12 C11 1.521(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C33 C34 1.358(4) .
C33 H33 0.9300 .
C35 C34 1.346(5) .
C35 C36 1.365(5) .
C35 H35 0.9300 .
C37 C36 1.385(4) .
C37 H37 0.9300 .
C21 C22 1.372(4) .
C21 H21 0.9300 .
C19 C20 1.381(3) .
C19 H19 0.9300 .
C17 C16 1.362(6) .
C17 H17 0.9300 .
C36 H36 0.9300 .
C20 C23 1.372(4) .
C20 H20 0.9300 .
C9 H9 0.9300 .
C27 H27 0.9300 .
C7 C6 1.354(5) .
C7 H7 0.9300 .
C15 C16 1.362(6) .
C15 H15 0.9300 .
C23 C22 1.381(4) .
C30 C29 1.511(3) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C16 H16 0.9300 .
C6 H6 0.9300 .
C34 H34 0.9300 .
C28 H28 0.9300 .
C29 O8 1.258(3) 2_755
C1 O4 1.254(3) 2_766
C22 H22 0.9300 .
C10 O1 1.257(3) 2_766
C10 C11 1.512(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
O1 C10 1.257(3) 2_766
O5 C38 1.248(4) .
C38 O7 1.264(4) 2_755
C38 C39B 1.570(6) .
C38 C39A 1.576(6) .
C39A C40A 1.515(3) .
C39A H39A 0.9700 .
C39A H39B 0.9700 .
C40A C41A 1.542(4) .
C40A H40A 0.9700 .
C40A H40B 0.9700 .
C41A C42A 1.3900 .
C41A C46A 1.3900 .
C42A C43A 1.3900 .
C42A H42A 0.9300 .
C43A C44A 1.3900 .
C43A H43A 0.9300 .
C44A C45A 1.3900 .
C44A H44A 0.9300 .
C45A C46A 1.3900 .
C45A H45A 0.9300 .
C46A H46A 0.9300 .
C39B C40B 1.512(3) .
C39B H39C 0.9700 .
C39B H39D 0.9700 .
C40B C41B 1.475(5) .
C40B H40C 0.9700 .
C40B H40D 0.9700 .
C41B C42B 1.3900 .
C41B C46B 1.3900 .
C42B C43B 1.3900 .
C42B H42B 0.9300 .
C43B C44B 1.3900 .
C43B H43B 0.9300 .
C44B C45B 1.3900 .
C44B H44B 0.9300 .
C45B C46B 1.3900 .
C45B H45B 0.9300 .
C46B H46B 0.9300 .
