#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:44:48 +0100 (vie 25 de mar de 2016) $
#$Revision: 179762 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/58/7005821.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_7005821
loop_
_publ_author_name
'Goodwin, Jocelyn M.'
'Chiang, Pin-Chieh'
'Brynda, Marcin'
'Penkina, Katerina'
'Olmstead, Marilyn M.'
'Patten, Timothy E.'
_publ_section_title
;
 Asymmetric dinuclear copper(I) complexes of
 bis-(2-(2-pyridyl)ethyl)-2-(N-toluenesulfonylamino)ethylamine with
 short copper-copper distances.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3086
_journal_page_last               3092
_journal_paper_doi               10.1039/b705684b
_journal_year                    2007
_chemical_formula_moiety         'C22 H24 Cl Cu2 N5 O4 S'
_chemical_formula_sum            'C22 H24 Cl Cu2 N5 O4 S'
_chemical_formula_weight         617.05
_chemical_name_common            'Cu(PENAEA)CuCl Compound 3'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.085(3)
_cell_angle_beta                 98.630(4)
_cell_angle_gamma                92.039(3)
_cell_formula_units_Z            4
_cell_length_a                   8.9933(9)
_cell_length_b                   10.8437(11)
_cell_length_c                   26.491(3)
_cell_measurement_reflns_used    972
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      2.53
_cell_volume                     2544.9(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART 5.054 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28321
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.897
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         11643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0270
_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)+(0.0336P)²+1.5338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                9820
_reflns_number_total             11643
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b705684b.txt
_cod_data_source_block           mn1643
_cod_database_code               7005821
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.22197(3) 0.58101(2) 0.099963(9) 0.01375(6) Uani 1 1 d . . .
Cu2 Cu -0.01058(3) 0.60905(2) 0.151174(9) 0.01437(6) Uani 1 1 d . . .
Cl1 Cl -0.14007(6) 0.76555(5) 0.15875(2) 0.02255(11) Uani 1 1 d . . .
S1 S 0.02224(6) 0.34704(4) 0.115245(18) 0.01411(10) Uani 1 1 d . . .
O1 O 0.12629(17) 0.25602(13) 0.10241(6) 0.0212(3) Uani 1 1 d . . .
O2 O -0.08019(16) 0.39175(13) 0.07387(5) 0.0183(3) Uani 1 1 d . . .
O3 O -0.40225(19) -0.01336(14) 0.23666(6) 0.0267(4) Uani 1 1 d . . .
O4 O -0.53588(18) 0.14881(16) 0.22756(6) 0.0271(4) Uani 1 1 d . . .
N1 N 0.20213(18) 0.75398(15) 0.08144(6) 0.0144(3) Uani 1 1 d . . .
N2 N 0.38942(18) 0.60293(15) 0.16717(6) 0.0137(3) Uani 1 1 d . . .
N3 N 0.31898(19) 0.46621(16) 0.05205(6) 0.0154(3) Uani 1 1 d . . .
N4 N 0.10518(18) 0.46634(15) 0.14836(6) 0.0131(3) Uani 1 1 d . . .
N5 N -0.4213(2) 0.09250(17) 0.22419(6) 0.0205(4) Uani 1 1 d . . .
C1 C 0.1562(2) 0.7778(2) 0.03231(8) 0.0188(4) Uani 1 1 d . . .
H1B H 0.1219 0.7104 0.0080 0.023 Uiso 1 1 calc R . .
C2 C 0.1568(3) 0.8961(2) 0.01580(8) 0.0239(5) Uani 1 1 d . . .
H2B H 0.1236 0.9094 -0.0191 0.029 Uiso 1 1 calc R . .
C3 C 0.2066(3) 0.9947(2) 0.05113(9) 0.0253(5) Uani 1 1 d . . .
H3A H 0.2073 1.0770 0.0410 0.030 Uiso 1 1 calc R . .
C4 C 0.2555(3) 0.9713(2) 0.10148(8) 0.0208(4) Uani 1 1 d . . .
H4A H 0.2912 1.0377 0.1262 0.025 Uiso 1 1 calc R . .
C5 C 0.2523(2) 0.85030(18) 0.11585(7) 0.0151(4) Uani 1 1 d . . .
C6 C 0.3026(2) 0.82226(18) 0.17060(7) 0.0156(4) Uani 1 1 d . . .
H6A H 0.2159 0.7842 0.1838 0.019 Uiso 1 1 calc R . .
H6B H 0.3319 0.9013 0.1913 0.019 Uiso 1 1 calc R . .
C7 C 0.4347(2) 0.73598(18) 0.17867(7) 0.0161(4) Uani 1 1 d . . .
H7A H 0.5092 0.7588 0.1566 0.019 Uiso 1 1 calc R . .
H7B H 0.4846 0.7491 0.2147 0.019 Uiso 1 1 calc R . .
C8 C 0.5213(2) 0.53057(19) 0.15845(7) 0.0168(4) Uani 1 1 d . . .
H8A H 0.5005 0.4431 0.1647 0.020 Uiso 1 1 calc R . .
H8B H 0.6096 0.5625 0.1835 0.020 Uiso 1 1 calc R . .
C9 C 0.5601(2) 0.5360(2) 0.10421(7) 0.0179(4) Uani 1 1 d . . .
H9A H 0.5470 0.6213 0.0938 0.021 Uiso 1 1 calc R . .
H9B H 0.6677 0.5183 0.1051 0.021 Uiso 1 1 calc R . .
C10 C 0.4678(2) 0.44777(19) 0.06396(7) 0.0165(4) Uani 1 1 d . . .
C11 C 0.5350(3) 0.3520(2) 0.03918(8) 0.0213(4) Uani 1 1 d . . .
H11A H 0.6391 0.3390 0.0486 0.026 Uiso 1 1 calc R . .
C12 C 0.4486(3) 0.2756(2) 0.00074(8) 0.0231(5) Uani 1 1 d . . .
H12A H 0.4925 0.2091 -0.0161 0.028 Uiso 1 1 calc R . .
C13 C 0.2976(3) 0.2976(2) -0.01287(8) 0.0205(4) Uani 1 1 d . . .
H13A H 0.2369 0.2484 -0.0399 0.025 Uiso 1 1 calc R . .
C14 C 0.2376(2) 0.39255(19) 0.01379(7) 0.0181(4) Uani 1 1 d . . .
H14A H 0.1337 0.4069 0.0048 0.022 Uiso 1 1 calc R . .
C15 C 0.3198(2) 0.55438(19) 0.20947(7) 0.0152(4) Uani 1 1 d . . .
H15A H 0.2580 0.6185 0.2233 0.018 Uiso 1 1 calc R . .
H15B H 0.3999 0.5355 0.2374 0.018 Uiso 1 1 calc R . .
C16 C 0.2213(2) 0.43806(19) 0.19150(7) 0.0163(4) Uani 1 1 d . . .
H16A H 0.2836 0.3711 0.1802 0.020 Uiso 1 1 calc R . .
H16B H 0.1723 0.4099 0.2200 0.020 Uiso 1 1 calc R . .
C17 C -0.0947(2) 0.27205(18) 0.15406(7) 0.0150(4) Uani 1 1 d . . .
C18 C -0.1026(3) 0.14314(19) 0.15235(8) 0.0205(4) Uani 1 1 d . . .
H18A H -0.0367 0.0965 0.1345 0.025 Uiso 1 1 calc R . .
C19 C -0.2073(3) 0.0833(2) 0.17692(8) 0.0224(5) Uani 1 1 d . . .
H19A H -0.2146 -0.0045 0.1761 0.027 Uiso 1 1 calc R . .
C20 C -0.3003(2) 0.15494(19) 0.20248(7) 0.0165(4) Uani 1 1 d . . .
C21 C -0.2901(2) 0.28264(19) 0.20685(8) 0.0186(4) Uani 1 1 d . . .
H21A H -0.3525 0.3289 0.2263 0.022 Uiso 1 1 calc R . .
C22 C -0.1855(2) 0.34144(19) 0.18183(8) 0.0180(4) Uani 1 1 d . . .
H22A H -0.1763 0.4293 0.1838 0.022 Uiso 1 1 calc R . .
Cu3 Cu 0.29004(3) 1.04989(2) 0.397454(9) 0.01293(6) Uani 1 1 d . . .
Cu4 Cu 0.53052(3) 1.06155(2) 0.351513(9) 0.01348(6) Uani 1 1 d . . .
Cl2 Cl 0.67522(6) 1.21564(5) 0.345650(19) 0.02024(11) Uani 1 1 d . . .
S2 S 0.47303(5) 0.81188(4) 0.386278(18) 0.01298(10) Uani 1 1 d . . .
O5 O 0.35989(17) 0.72330(13) 0.39639(6) 0.0187(3) Uani 1 1 d . . .
O6 O 0.57237(16) 0.87262(13) 0.42974(5) 0.0175(3) Uani 1 1 d . . .
O7 O 1.02396(19) 0.59941(16) 0.27023(7) 0.0311(4) Uani 1 1 d . . .
O8 O 0.94646(19) 0.42633(15) 0.29585(7) 0.0299(4) Uani 1 1 d . . .
N6 N 0.31592(19) 1.22966(15) 0.41599(6) 0.0142(3) Uani 1 1 d . . .
N7 N 0.12766(18) 1.04341(15) 0.32887(6) 0.0131(3) Uani 1 1 d . . .
N8 N 0.18251(19) 0.95326(15) 0.44486(6) 0.0146(3) Uani 1 1 d . . .
N9 N 0.40327(18) 0.91784(15) 0.35217(6) 0.0122(3) Uani 1 1 d . . .
N10 N 0.9353(2) 0.53707(17) 0.29003(7) 0.0212(4) Uani 1 1 d . . .
C23 C 0.3505(2) 1.27279(19) 0.46576(8) 0.0186(4) Uani 1 1 d . . .
H23A H 0.3833 1.2161 0.4904 0.022 Uiso 1 1 calc R . .
C24 C 0.3403(3) 1.3949(2) 0.48245(8) 0.0234(5) Uani 1 1 d . . .
H24A H 0.3651 1.4213 0.5178 0.028 Uiso 1 1 calc R . .
C25 C 0.2932(3) 1.4788(2) 0.44679(8) 0.0230(5) Uani 1 1 d . . .
H25A H 0.2860 1.5638 0.4572 0.028 Uiso 1 1 calc R . .
C26 C 0.2571(2) 1.43595(19) 0.39568(8) 0.0197(4) Uani 1 1 d . . .
H26A H 0.2241 1.4916 0.3707 0.024 Uiso 1 1 calc R . .
C27 C 0.2692(2) 1.31136(19) 0.38107(7) 0.0151(4) Uani 1 1 d . . .
C28 C 0.2297(2) 1.26170(18) 0.32581(7) 0.0152(4) Uani 1 1 d . . .
H28A H 0.3174 1.2196 0.3154 0.018 Uiso 1 1 calc R . .
H28B H 0.2103 1.3322 0.3043 0.018 Uiso 1 1 calc R . .
C29 C 0.0916(2) 1.17052(18) 0.31515(7) 0.0156(4) Uani 1 1 d . . .
H29A H 0.0135 1.2012 0.3349 0.019 Uiso 1 1 calc R . .
H29B H 0.0494 1.1676 0.2783 0.019 Uiso 1 1 calc R . .
C30 C -0.0101(2) 0.97345(19) 0.33713(7) 0.0153(4) Uani 1 1 d . . .
H30A H 0.0051 0.8838 0.3318 0.018 Uiso 1 1 calc R . .
H30B H -0.0951 0.9939 0.3113 0.018 Uiso 1 1 calc R . .
C31 C -0.0518(2) 1.0009(2) 0.39064(7) 0.0174(4) Uani 1 1 d . . .
H31A H -0.0331 1.0906 0.4004 0.021 Uiso 1 1 calc R . .
H31B H -0.1611 0.9821 0.3889 0.021 Uiso 1 1 calc R . .
C32 C 0.0318(2) 0.93029(19) 0.43233(7) 0.0154(4) Uani 1 1 d . . .
C33 C -0.0450(2) 0.8466(2) 0.45809(8) 0.0211(4) Uani 1 1 d . . .
H33A H -0.1503 0.8304 0.4485 0.025 Uiso 1 1 calc R . .
C34 C 0.0338(3) 0.7874(2) 0.49781(8) 0.0226(5) Uani 1 1 d . . .
H34A H -0.0167 0.7292 0.5153 0.027 Uiso 1 1 calc R . .
C35 C 0.1872(2) 0.81426(19) 0.51163(8) 0.0184(4) Uani 1 1 d . . .
H35A H 0.2433 0.7770 0.5394 0.022 Uiso 1 1 calc R . .
C36 C 0.2561(2) 0.89639(19) 0.48410(7) 0.0168(4) Uani 1 1 d . . .
H36A H 0.3613 0.9139 0.4933 0.020 Uiso 1 1 calc R . .
C37 C 0.1976(2) 0.97821(19) 0.28788(7) 0.0154(4) Uani 1 1 d . . .
H37A H 0.2647 1.0373 0.2741 0.018 Uiso 1 1 calc R . .
H37B H 0.1179 0.9462 0.2596 0.018 Uiso 1 1 calc R . .
C38 C 0.2880(2) 0.87129(18) 0.30808(7) 0.0151(4) Uani 1 1 d . . .
H38A H 0.2199 0.8082 0.3190 0.018 Uiso 1 1 calc R . .
H38B H 0.3379 0.8320 0.2806 0.018 Uiso 1 1 calc R . .
C39 C 0.5933(2) 0.72497(18) 0.35071(7) 0.0139(4) Uani 1 1 d . . .
C40 C 0.6184(2) 0.60303(19) 0.36208(8) 0.0180(4) Uani 1 1 d . . .
H40A H 0.5604 0.5638 0.3840 0.022 Uiso 1 1 calc R . .
C41 C 0.7286(3) 0.53942(19) 0.34119(8) 0.0205(4) Uani 1 1 d . . .
H41A H 0.7485 0.4569 0.3489 0.025 Uiso 1 1 calc R . .
C42 C 0.8086(2) 0.59957(19) 0.30870(7) 0.0165(4) Uani 1 1 d . . .
C43 C 0.7780(2) 0.71679(19) 0.29370(7) 0.0162(4) Uani 1 1 d . . .
H43A H 0.8297 0.7527 0.2692 0.019 Uiso 1 1 calc R . .
C44 C 0.6694(2) 0.78034(18) 0.31563(7) 0.0144(4) Uani 1 1 d . . .
H44A H 0.6470 0.8617 0.3067 0.017 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'
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'
Cl Cl 0.1484 0.1585 '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 Cu1 N3 116.30(7) . . ?
N1 Cu1 N2 101.77(7) . . ?
N3 Cu1 N2 102.61(7) . . ?
N1 Cu1 N4 133.03(6) . . ?
N3 Cu1 N4 107.91(6) . . ?
N2 Cu1 N4 82.60(6) . . ?
N1 Cu1 Cu2 88.58(5) . . ?
N3 Cu1 Cu2 145.34(5) . . ?
N2 Cu1 Cu2 94.70(4) . . ?
N4 Cu1 Cu2 44.57(4) . . ?
N4 Cu2 Cl1 176.67(5) . . ?
N4 Cu2 Cu1 54.33(5) . . ?
Cl1 Cu2 Cu1 128.351(19) . . ?
O1 S1 O2 117.88(9) . . ?
O1 S1 N4 112.53(9) . . ?
O2 S1 N4 106.98(9) . . ?
O1 S1 C17 105.42(9) . . ?
O2 S1 C17 105.47(9) . . ?
N4 S1 C17 107.95(9) . . ?
C1 N1 C5 118.27(17) . . ?
C1 N1 Cu1 120.18(14) . . ?
C5 N1 Cu1 120.99(13) . . ?
C15 N2 C8 109.99(15) . . ?
C15 N2 C7 110.70(15) . . ?
C8 N2 C7 110.47(15) . . ?
C15 N2 Cu1 106.85(12) . . ?
C8 N2 Cu1 109.45(11) . . ?
C7 N2 Cu1 109.31(12) . . ?
C14 N3 C10 118.27(18) . . ?
C14 N3 Cu1 122.40(14) . . ?
C10 N3 Cu1 118.41(13) . . ?
C16 N4 S1 114.64(13) . . ?
C16 N4 Cu2 122.20(13) . . ?
S1 N4 Cu2 115.74(9) . . ?
C16 N4 Cu1 105.88(12) . . ?
S1 N4 Cu1 110.45(8) . . ?
Cu2 N4 Cu1 81.10(6) . . ?
O3 N5 O4 124.41(18) . . ?
O3 N5 C20 117.83(18) . . ?
O4 N5 C20 117.74(17) . . ?
N1 C1 C2 123.00(19) . . ?
N1 C1 H1B 118.5 . . ?
C2 C1 H1B 118.5 . . ?
C1 C2 C3 118.7(2) . . ?
C1 C2 H2B 120.7 . . ?
C3 C2 H2B 120.7 . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
N1 C5 C4 121.29(18) . . ?
N1 C5 C6 117.67(17) . . ?
C4 C5 C6 121.04(18) . . ?
C5 C6 C7 115.22(16) . . ?
C5 C6 H6A 108.5 . . ?
C7 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C7 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
N2 C7 C6 113.75(16) . . ?
N2 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
N2 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N2 C8 C9 113.20(16) . . ?
N2 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N2 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 115.19(17) . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
N3 C10 C11 121.31(19) . . ?
N3 C10 C9 117.95(18) . . ?
C11 C10 C9 120.73(19) . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C13 C12 C11 119.2(2) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C14 C13 C12 118.3(2) . . ?
C14 C13 H13A 120.8 . . ?
C12 C13 H13A 120.8 . . ?
N3 C14 C13 123.3(2) . . ?
N3 C14 H14A 118.3 . . ?
C13 C14 H14A 118.3 . . ?
N2 C15 C16 111.55(15) . . ?
N2 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
N2 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
N4 C16 C15 108.76(15) . . ?
N4 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
N4 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C22 C17 C18 120.78(18) . . ?
C22 C17 S1 119.92(15) . . ?
C18 C17 S1 119.07(15) . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C20 C19 C18 118.09(19) . . ?
C20 C19 H19A 121.0 . . ?
C18 C19 H19A 121.0 . . ?
C19 C20 C21 123.42(19) . . ?
C19 C20 N5 118.44(18) . . ?
C21 C20 N5 118.08(19) . . ?
C20 C21 C22 117.86(19) . . ?
C20 C21 H21A 121.1 . . ?
C22 C21 H21A 121.1 . . ?
C17 C22 C21 120.06(19) . . ?
C17 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
N6 Cu3 N8 114.99(7) . . ?
N6 Cu3 N7 101.45(6) . . ?
N8 Cu3 N7 102.90(7) . . ?
N6 Cu3 N9 134.58(7) . . ?
N8 Cu3 N9 107.56(6) . . ?
N7 Cu3 N9 83.32(6) . . ?
N6 Cu3 Cu4 89.46(5) . . ?
N8 Cu3 Cu4 144.65(5) . . ?
N7 Cu3 Cu4 96.19(4) . . ?
N9 Cu3 Cu4 45.28(4) . . ?
N9 Cu4 Cl2 175.86(5) . . ?
N9 Cu4 Cu3 54.48(5) . . ?
Cl2 Cu4 Cu3 129.130(19) . . ?
O5 S2 O6 117.75(9) . . ?
O5 S2 N9 112.53(9) . . ?
O6 S2 N9 107.28(8) . . ?
O5 S2 C39 105.26(9) . . ?
O6 S2 C39 105.08(9) . . ?
N9 S2 C39 108.35(9) . . ?
C23 N6 C27 118.06(18) . . ?
C23 N6 Cu3 120.06(13) . . ?
C27 N6 Cu3 120.44(13) . . ?
C30 N7 C37 110.36(15) . . ?
C30 N7 C29 110.47(15) . . ?
C37 N7 C29 109.98(15) . . ?
C30 N7 Cu3 108.98(11) . . ?
C37 N7 Cu3 106.50(12) . . ?
C29 N7 Cu3 110.48(12) . . ?
C36 N8 C32 118.25(17) . . ?
C36 N8 Cu3 122.78(14) . . ?
C32 N8 Cu3 118.31(13) . . ?
C38 N9 S2 114.06(13) . . ?
C38 N9 Cu4 123.18(12) . . ?
S2 N9 Cu4 115.94(9) . . ?
C38 N9 Cu3 105.46(11) . . ?
S2 N9 Cu3 110.87(8) . . ?
Cu4 N9 Cu3 80.24(6) . . ?
O7 N10 O8 124.10(19) . . ?
O7 N10 C42 117.94(18) . . ?
O8 N10 C42 117.95(18) . . ?
N6 C23 C24 123.16(19) . . ?
N6 C23 H23A 118.4 . . ?
C24 C23 H23A 118.4 . . ?
C23 C24 C25 118.9(2) . . ?
C23 C24 H24A 120.5 . . ?
C25 C24 H24A 120.5 . . ?
C26 C25 C24 118.6(2) . . ?
C26 C25 H25A 120.7 . . ?
C24 C25 H25A 120.7 . . ?
C25 C26 C27 119.97(19) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
N6 C27 C26 121.32(18) . . ?
N6 C27 C28 117.45(18) . . ?
C26 C27 C28 121.23(17) . . ?
C27 C28 C29 114.12(16) . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
N7 C29 C28 112.85(16) . . ?
N7 C29 H29A 109.0 . . ?
C28 C29 H29A 109.0 . . ?
N7 C29 H29B 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
N7 C30 C31 113.37(16) . . ?
N7 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
N7 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C30 115.37(17) . . ?
C32 C31 H31A 108.4 . . ?
C30 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C30 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
N8 C32 C33 121.19(18) . . ?
N8 C32 C31 118.01(17) . . ?
C33 C32 C31 120.77(19) . . ?
C34 C33 C32 119.5(2) . . ?
C34 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
C33 C34 C35 119.09(19) . . ?
C33 C34 H34A 120.5 . . ?
C35 C34 H34A 120.5 . . ?
C36 C35 C34 118.29(19) . . ?
C36 C35 H35A 120.9 . . ?
C34 C35 H35A 120.9 . . ?
N8 C36 C35 123.63(19) . . ?
N8 C36 H36A 118.2 . . ?
C35 C36 H36A 118.2 . . ?
N7 C37 C38 111.18(15) . . ?
N7 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
N7 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
N9 C38 C37 109.69(16) . . ?
N9 C38 H38A 109.7 . . ?
C37 C38 H38A 109.7 . . ?
N9 C38 H38B 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C44 C39 C40 120.71(18) . . ?
C44 C39 S2 120.86(15) . . ?
C40 C39 S2 118.23(15) . . ?
C41 C40 C39 119.70(19) . . ?
C41 C40 H40A 120.1 . . ?
C39 C40 H40A 120.1 . . ?
C42 C41 C40 118.14(19) . . ?
C42 C41 H41A 120.9 . . ?
C40 C41 H41A 120.9 . . ?
C43 C42 C41 123.27(19) . . ?
C43 C42 N10 118.16(18) . . ?
C41 C42 N10 118.55(18) . . ?
C42 C43 C44 117.85(18) . . ?
C42 C43 H43A 121.1 . . ?
C44 C43 H43A 121.1 . . ?
C43 C44 C39 120.02(18) . . ?
C43 C44 H44A 120.0 . . ?
C39 C44 H44A 120.0 . . ?
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 N1 1.9797(17) . ?
Cu1 N3 2.0264(17) . ?
Cu1 N2 2.1456(16) . ?
Cu1 N4 2.1980(16) . ?
Cu1 Cu2 2.6730(4) . ?
Cu2 N4 1.8988(17) . ?
Cu2 Cl1 2.1068(6) . ?
S1 O1 1.4417(15) . ?
S1 O2 1.4456(15) . ?
S1 N4 1.6039(17) . ?
S1 C17 1.791(2) . ?
O3 N5 1.228(2) . ?
O4 N5 1.228(2) . ?
N1 C1 1.351(3) . ?
N1 C5 1.354(3) . ?
N2 C15 1.482(2) . ?
N2 C8 1.482(3) . ?
N2 C7 1.483(3) . ?
N3 C14 1.350(3) . ?
N3 C10 1.354(3) . ?
N4 C16 1.485(2) . ?
N5 C20 1.471(3) . ?
C1 C2 1.384(3) . ?
C1 H1B 0.9500 . ?
C2 C3 1.385(3) . ?
C2 H2B 0.9500 . ?
C3 C4 1.384(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.509(3) . ?
C6 C7 1.537(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.533(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.508(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.393(3) . ?
C11 C12 1.386(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.386(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.379(3) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.520(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.385(3) . ?
C17 C18 1.394(3) . ?
C18 C19 1.390(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.380(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.380(3) . ?
C21 C22 1.391(3) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
Cu3 N6 1.9730(17) . ?
Cu3 N8 2.0223(16) . ?
Cu3 N7 2.1485(16) . ?
Cu3 N9 2.1800(16) . ?
Cu3 Cu4 2.6395(4) . ?
Cu4 N9 1.9030(16) . ?
Cu4 Cl2 2.1100(6) . ?
S2 O5 1.4418(15) . ?
S2 O6 1.4488(15) . ?
S2 N9 1.5998(16) . ?
S2 C39 1.788(2) . ?
O7 N10 1.227(2) . ?
O8 N10 1.227(2) . ?
N6 C23 1.354(3) . ?
N6 C27 1.358(2) . ?
N7 C30 1.482(2) . ?
N7 C37 1.484(2) . ?
N7 C29 1.485(2) . ?
N8 C36 1.346(3) . ?
N8 C32 1.356(3) . ?
N9 C38 1.486(2) . ?
N10 C42 1.476(3) . ?
C23 C24 1.376(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.390(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.391(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.509(3) . ?
C28 C29 1.539(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.532(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.512(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.397(3) . ?
C33 C34 1.388(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.389(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.377(3) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.522(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.391(3) . ?
C39 C40 1.396(3) . ?
C40 C41 1.386(3) . ?
C40 H40A 0.9500 . ?
C41 C42 1.385(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.383(3) . ?
C43 C44 1.389(3) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
