#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/73/7107336.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_7107336
loop_
_publ_author_name
'Alfredo Medina-Molner'
'Bernhard Spingler'
_publ_section_title
;
 When two metal centres are needed instead of one: exclusive induction of
 Z-DNA by dinuclear metal complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              1961
_journal_paper_doi               10.1039/c2cc16483c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C23.5 H49 Cl Cu2 F6 N6 O7.5 S2'
_chemical_formula_weight         876.34
_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                97.909(10)
_cell_angle_beta                 96.699(9)
_cell_angle_gamma                104.467(9)
_cell_formula_units_Z            2
_cell_length_a                   11.6587(9)
_cell_length_b                   11.9119(10)
_cell_length_c                   13.8305(11)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    183(2)
_cell_volume                     1819.2(3)
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_data_reduction        'X-RED (Stoe, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '/f oscillation scan'
_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  0.0960
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33110
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.89
_diffrn_standards_interval_count 'every image'
_diffrn_standards_interval_time  11
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  0.9008
_exptl_absorpt_correction_T_min  0.7719
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         10097
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0490
_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)+(0.0814P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                6276
_reflns_number_total             10097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc16483c.txt
_cod_data_source_block           am110304
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C23.50 H49 Cl Cu2 F6 N6 O7.50 S2'
_cod_database_code               7107336
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
Cu1 Cu 0.59089(4) -0.17510(3) 0.28043(3) 0.03363(11) Uani 1 1 d .
Cu2 Cu 0.80769(3) 0.05143(3) 0.27029(3) 0.03270(11) Uani 1 1 d .
F30 F 0.3230(3) 0.1624(3) 0.2363(3) 0.0925(10) Uani 1 1 d .
F31 F 0.2834(4) 0.2330(4) 0.1076(4) 0.1139(14) Uani 1 1 d .
F32 F 0.4596(3) 0.2976(2) 0.1968(3) 0.0993(12) Uani 1 1 d .
F40 F -0.0263(3) 0.5470(2) 0.3631(3) 0.0848(10) Uani 1 1 d .
F41 F 0.0369(3) 0.5773(3) 0.2279(2) 0.0912(11) Uani 1 1 d .
F42 F 0.1226(2) 0.69272(19) 0.36193(19) 0.0566(6) Uani 1 1 d .
S30 S 0.41993(10) 0.08987(9) 0.08663(8) 0.0536(3) Uani 1 1 d .
S40 S 0.17289(8) 0.48672(8) 0.34096(7) 0.0449(2) Uani 1 1 d .
Cl1 Cl 0.72260(8) -0.02371(7) 0.41246(6) 0.03975(18) Uani 1 1 d .
C1 C 0.5458(4) -0.4218(3) 0.1791(3) 0.0477(9) Uani 1 1 d .
H1A H 0.4829 -0.4547 0.2176 0.057 Uiso 1 1 calc R
H1B H 0.5749 -0.4877 0.1491 0.057 Uiso 1 1 calc R
C2 C 0.4885(4) -0.3713(3) 0.0958(3) 0.0509(9) Uani 1 1 d .
H2A H 0.5525 -0.3120 0.0751 0.061 Uiso 1 1 calc R
H2B H 0.4547 -0.4357 0.0385 0.061 Uiso 1 1 calc R
C3 C 0.3895(4) -0.3141(3) 0.1207(3) 0.0501(9) Uani 1 1 d .
H3A H 0.3446 -0.3050 0.0582 0.060 Uiso 1 1 calc R
H3B H 0.3329 -0.3678 0.1528 0.060 Uiso 1 1 calc R
C4 C 0.3363(3) -0.1654(3) 0.2397(3) 0.0466(8) Uani 1 1 d .
H4A H 0.2780 -0.2385 0.2475 0.056 Uiso 1 1 calc R
H4B H 0.2928 -0.1219 0.1994 0.056 Uiso 1 1 calc R
C5 C 0.3882(4) -0.0901(3) 0.3413(3) 0.0466(8) Uani 1 1 d .
H5A H 0.3272 -0.0531 0.3651 0.056 Uiso 1 1 calc R
H5B H 0.4582 -0.0262 0.3347 0.056 Uiso 1 1 calc R
C6 C 0.4275(3) -0.1595(3) 0.4184(3) 0.0436(8) Uani 1 1 d .
H6A H 0.4828 -0.1042 0.4744 0.052 Uiso 1 1 calc R
H6B H 0.3563 -0.2018 0.4443 0.052 Uiso 1 1 calc R
C7 C 0.5488(4) -0.2981(3) 0.4521(3) 0.0487(9) Uani 1 1 d .
H7A H 0.4941 -0.3190 0.5003 0.058 Uiso 1 1 calc R
H7B H 0.6221 -0.2386 0.4879 0.058 Uiso 1 1 calc R
C8 C 0.5822(4) -0.4075(3) 0.4069(3) 0.0513(10) Uani 1 1 d .
H8A H 0.6111 -0.4444 0.4613 0.062 Uiso 1 1 calc R
H8B H 0.5086 -0.4644 0.3686 0.062 Uiso 1 1 calc R
C9 C 0.6772(4) -0.3876(3) 0.3394(3) 0.0511(9) Uani 1 1 d .
H9A H 0.7523 -0.3348 0.3790 0.061 Uiso 1 1 calc R
H9B H 0.6932 -0.4641 0.3173 0.061 Uiso 1 1 calc R
C10 C 0.7562(4) -0.3138(3) 0.1986(3) 0.0496(9) Uani 1 1 d .
H10A H 0.7347 -0.2910 0.1341 0.059 Uiso 1 1 calc R
H10B H 0.7808 -0.3875 0.1855 0.059 Uiso 1 1 calc R
C11 C 0.8629(3) -0.2164(3) 0.2596(3) 0.0463(9) Uani 1 1 d .
H11A H 0.9190 -0.2532 0.2943 0.056 Uiso 1 1 calc R
H11B H 0.8331 -0.1687 0.3103 0.056 Uiso 1 1 calc R
C12 C 0.9310(4) -0.1348(3) 0.1955(3) 0.0477(9) Uani 1 1 d .
H12A H 1.0044 -0.1585 0.1833 0.057 Uiso 1 1 calc R
H12B H 0.8800 -0.1452 0.1308 0.057 Uiso 1 1 calc R
C13 C 1.0551(4) 0.0094(4) 0.3339(3) 0.0506(9) Uani 1 1 d .
H13A H 1.1268 -0.0125 0.3145 0.061 Uiso 1 1 calc R
H13B H 1.0196 -0.0463 0.3762 0.061 Uiso 1 1 calc R
C14 C 1.0962(3) 0.1329(3) 0.3959(3) 0.0495(9) Uani 1 1 d .
H14A H 1.1574 0.1330 0.4519 0.059 Uiso 1 1 calc R
H14B H 1.1357 0.1880 0.3547 0.059 Uiso 1 1 calc R
C15 C 0.9989(3) 0.1804(4) 0.4373(3) 0.0481(9) Uani 1 1 d .
H15A H 0.9564 0.1247 0.4767 0.058 Uiso 1 1 calc R
H15B H 1.0365 0.2565 0.4820 0.058 Uiso 1 1 calc R
C16 C 0.8325(4) 0.2680(3) 0.3966(3) 0.0461(8) Uani 1 1 d .
H16A H 0.8804 0.3507 0.4190 0.055 Uiso 1 1 calc R
H16B H 0.8021 0.2376 0.4545 0.055 Uiso 1 1 calc R
C17 C 0.7254(4) 0.2642(3) 0.3186(3) 0.0482(9) Uani 1 1 d .
H17A H 0.6623 0.1900 0.3152 0.058 Uiso 1 1 calc R
H17B H 0.6915 0.3303 0.3399 0.058 Uiso 1 1 calc R
C18 C 0.7582(4) 0.2721(3) 0.2159(3) 0.0459(8) Uani 1 1 d .
H18A H 0.6917 0.2881 0.1734 0.055 Uiso 1 1 calc R
H18B H 0.8305 0.3386 0.2206 0.055 Uiso 1 1 calc R
C19 C 0.8787(3) 0.1830(3) 0.1074(3) 0.0432(8) Uani 1 1 d .
H19A H 0.9430 0.2532 0.1416 0.052 Uiso 1 1 calc R
H19B H 0.8455 0.2015 0.0441 0.052 Uiso 1 1 calc R
C20 C 0.9340(3) 0.0799(3) 0.0847(3) 0.0430(8) Uani 1 1 d .
H20A H 0.9763 0.0912 0.0273 0.052 Uiso 1 1 calc R
H20B H 0.8682 0.0063 0.0652 0.052 Uiso 1 1 calc R
C21 C 1.0227(3) 0.0641(3) 0.1704(3) 0.0415(7) Uani 1 1 d .
H21A H 1.0806 0.0260 0.1420 0.050 Uiso 1 1 calc R
H21B H 1.0686 0.1429 0.2071 0.050 Uiso 1 1 calc R
C30 C 0.3707(4) 0.2016(4) 0.1592(4) 0.0646(12) Uani 1 1 d .
C40 C 0.0712(3) 0.5799(3) 0.3231(3) 0.0452(8) Uani 1 1 d .
N1 N 0.6483(3) -0.3361(2) 0.2494(2) 0.0418(7) Uani 1 1 d .
N2 N 0.4325(3) -0.1966(2) 0.1866(2) 0.0395(6) Uani 1 1 d .
H2 H 0.4501 -0.1419 0.1449 0.047 Uiso 1 1 calc R
N3 N 0.4893(3) -0.2469(2) 0.3747(2) 0.0377(6) Uani 1 1 d .
H3 H 0.4289 -0.3089 0.3366 0.045 Uiso 1 1 calc R
N4 N 0.9658(2) -0.0074(2) 0.2419(2) 0.0386(6) Uani 1 1 d .
N5 N 0.9109(3) 0.1975(2) 0.3580(2) 0.0379(6) Uani 1 1 d .
H5 H 0.9554 0.2412 0.3177 0.045 Uiso 1 1 calc R
N6 N 0.7822(3) 0.1604(2) 0.1693(2) 0.0374(6) Uani 1 1 d .
H6 H 0.7126 0.1193 0.1260 0.045 Uiso 1 1 calc R
O1 O 0.6893(2) -0.08756(19) 0.19696(19) 0.0374(5) Uani 1 1 d .
H1 H 0.653(4) -0.078(4) 0.148(3) 0.045 Uiso 1 1 d .
O30 O 0.3130(4) -0.0060(4) 0.0550(4) 0.0981(15) Uani 1 1 d .
O31 O 0.5073(3) 0.0643(2) 0.1560(2) 0.0529(7) Uani 1 1 d .
O32 O 0.4664(6) 0.1462(4) 0.0099(3) 0.1095(17) Uani 1 1 d .
O40 O 0.1922(5) 0.4927(4) 0.4458(3) 0.1038(16) Uani 1 1 d .
O41 O 0.1032(3) 0.3742(2) 0.2857(3) 0.0671(9) Uani 1 1 d .
O42 O 0.2749(3) 0.5419(3) 0.2991(3) 0.0690(9) Uani 1 1 d .
O50 O 0.0712(11) 0.5155(11) 0.0020(10) 0.136(4) Uiso 0.50 1 d PD
C52 C 0.1214(17) 0.4139(15) 0.0324(14) 0.128(6) Uiso 0.50 1 d PD
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'
F F 0.0171 0.0103 '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'
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_3
O1 Cu1 N3 173.29(11) .
O1 Cu1 N2 93.75(11) .
N3 Cu1 N2 86.66(12) .
O1 Cu1 N1 96.16(11) .
N3 Cu1 N1 90.08(12) .
N2 Cu1 N1 107.76(11) .
O1 Cu1 Cl1 82.71(8) .
N3 Cu1 Cl1 92.45(8) .
N2 Cu1 Cl1 137.34(9) .
N1 Cu1 Cl1 114.89(8) .
O1 Cu2 N5 171.47(12) .
O1 Cu2 N6 95.64(11) .
N5 Cu2 N6 85.84(11) .
O1 Cu2 N4 96.75(11) .
N5 Cu2 N4 90.82(12) .
N6 Cu2 N4 107.12(12) .
O1 Cu2 Cl1 82.09(8) .
N5 Cu2 Cl1 91.41(9) .
N6 Cu2 Cl1 140.47(9) .
N4 Cu2 Cl1 112.35(8) .
O32 S30 O31 115.2(3) .
O32 S30 O30 115.1(3) .
O31 S30 O30 113.4(2) .
O32 S30 C30 103.5(3) .
O31 S30 C30 103.3(2) .
O30 S30 C30 104.2(3) .
O40 S40 O42 115.8(3) .
O40 S40 O41 114.8(3) .
O42 S40 O41 114.6(2) .
O40 S40 C40 103.2(2) .
O42 S40 C40 103.38(19) .
O41 S40 C40 102.38(18) .
Cu1 Cl1 Cu2 82.06(3) .
N1 C1 C2 115.6(3) .
N1 C1 H1A 108.4 .
C2 C1 H1A 108.4 .
N1 C1 H1B 108.4 .
C2 C1 H1B 108.4 .
H1A C1 H1B 107.4 .
C3 C2 C1 115.9(4) .
C3 C2 H2A 108.3 .
C1 C2 H2A 108.3 .
C3 C2 H2B 108.3 .
C1 C2 H2B 108.3 .
H2A C2 H2B 107.4 .
N2 C3 C2 114.9(3) .
N2 C3 H3A 108.6 .
C2 C3 H3A 108.6 .
N2 C3 H3B 108.6 .
C2 C3 H3B 108.6 .
H3A C3 H3B 107.5 .
N2 C4 C5 111.7(3) .
N2 C4 H4A 109.3 .
C5 C4 H4A 109.3 .
N2 C4 H4B 109.3 .
C5 C4 H4B 109.3 .
H4A C4 H4B 107.9 .
C4 C5 C6 113.6(3) .
C4 C5 H5A 108.9 .
C6 C5 H5A 108.9 .
C4 C5 H5B 108.9 .
C6 C5 H5B 108.9 .
H5A C5 H5B 107.7 .
N3 C6 C5 111.3(3) .
N3 C6 H6A 109.4 .
C5 C6 H6A 109.4 .
N3 C6 H6B 109.4 .
C5 C6 H6B 109.4 .
H6A C6 H6B 108.0 .
N3 C7 C8 111.3(3) .
N3 C7 H7A 109.4 .
C8 C7 H7A 109.4 .
N3 C7 H7B 109.4 .
C8 C7 H7B 109.4 .
H7A C7 H7B 108.0 .
C9 C8 C7 116.0(3) .
C9 C8 H8A 108.3 .
C7 C8 H8A 108.3 .
C9 C8 H8B 108.3 .
C7 C8 H8B 108.3 .
H8A C8 H8B 107.4 .
N1 C9 C8 116.7(3) .
N1 C9 H9A 108.1 .
C8 C9 H9A 108.1 .
N1 C9 H9B 108.1 .
C8 C9 H9B 108.1 .
H9A C9 H9B 107.3 .
N1 C10 C11 112.8(3) .
N1 C10 H10A 109.0 .
C11 C10 H10A 109.0 .
N1 C10 H10B 109.0 .
C11 C10 H10B 109.0 .
H10A C10 H10B 107.8 .
C10 C11 C12 112.7(4) .
C10 C11 H11A 109.1 .
C12 C11 H11A 109.1 .
C10 C11 H11B 109.1 .
C12 C11 H11B 109.1 .
H11A C11 H11B 107.8 .
N4 C12 C11 113.2(3) .
N4 C12 H12A 108.9 .
C11 C12 H12A 108.9 .
N4 C12 H12B 108.9 .
C11 C12 H12B 108.9 .
H12A C12 H12B 107.7 .
N4 C13 C14 116.4(3) .
N4 C13 H13A 108.2 .
C14 C13 H13A 108.2 .
N4 C13 H13B 108.2 .
C14 C13 H13B 108.2 .
H13A C13 H13B 107.3 .
C15 C14 C13 116.2(3) .
C15 C14 H14A 108.2 .
C13 C14 H14A 108.2 .
C15 C14 H14B 108.2 .
C13 C14 H14B 108.2 .
H14A C14 H14B 107.4 .
N5 C15 C14 112.0(3) .
N5 C15 H15A 109.2 .
C14 C15 H15A 109.2 .
N5 C15 H15B 109.2 .
C14 C15 H15B 109.2 .
H15A C15 H15B 107.9 .
N5 C16 C17 112.5(3) .
N5 C16 H16A 109.1 .
C17 C16 H16A 109.1 .
N5 C16 H16B 109.1 .
C17 C16 H16B 109.1 .
H16A C16 H16B 107.8 .
C18 C17 C16 113.4(3) .
C18 C17 H17A 108.9 .
C16 C17 H17A 108.9 .
C18 C17 H17B 108.9 .
C16 C17 H17B 108.9 .
H17A C17 H17B 107.7 .
N6 C18 C17 111.5(3) .
N6 C18 H18A 109.3 .
C17 C18 H18A 109.3 .
N6 C18 H18B 109.3 .
C17 C18 H18B 109.3 .
H18A C18 H18B 108.0 .
N6 C19 C20 114.2(3) .
N6 C19 H19A 108.7 .
C20 C19 H19A 108.7 .
N6 C19 H19B 108.7 .
C20 C19 H19B 108.7 .
H19A C19 H19B 107.6 .
C19 C20 C21 115.4(3) .
C19 C20 H20A 108.4 .
C21 C20 H20A 108.4 .
C19 C20 H20B 108.4 .
C21 C20 H20B 108.4 .
H20A C20 H20B 107.5 .
N4 C21 C20 114.8(3) .
N4 C21 H21A 108.6 .
C20 C21 H21A 108.6 .
N4 C21 H21B 108.6 .
C20 C21 H21B 108.6 .
H21A C21 H21B 107.5 .
F32 C30 F31 108.8(4) .
F32 C30 F30 106.4(5) .
F31 C30 F30 104.8(4) .
F32 C30 S30 112.7(3) .
F31 C30 S30 112.1(4) .
F30 C30 S30 111.5(3) .
F40 C40 F41 107.6(4) .
F40 C40 F42 106.9(3) .
F41 C40 F42 106.0(3) .
F40 C40 S40 112.4(3) .
F41 C40 S40 111.0(3) .
F42 C40 S40 112.5(2) .
C10 N1 C9 108.3(3) .
C10 N1 C1 108.4(3) .
C9 N1 C1 110.2(3) .
C10 N1 Cu1 110.4(2) .
C9 N1 Cu1 114.1(2) .
C1 N1 Cu1 105.4(2) .
C3 N2 C4 112.6(3) .
C3 N2 Cu1 113.5(2) .
C4 N2 Cu1 112.8(2) .
C3 N2 H2 105.7 .
C4 N2 H2 105.7 .
Cu1 N2 H2 105.7 .
C7 N3 C6 111.9(3) .
C7 N3 Cu1 116.7(2) .
C6 N3 Cu1 109.1(2) .
C7 N3 H3 106.1 .
C6 N3 H3 106.1 .
Cu1 N3 H3 106.1 .
C12 N4 C21 108.7(3) .
C12 N4 C13 108.3(3) .
C21 N4 C13 109.5(3) .
C12 N4 Cu2 111.0(2) .
C21 N4 Cu2 106.5(2) .
C13 N4 Cu2 112.8(2) .
C15 N5 C16 112.6(3) .
C15 N5 Cu2 116.0(2) .
C16 N5 Cu2 108.5(2) .
C15 N5 H5 106.4 .
C16 N5 H5 106.4 .
Cu2 N5 H5 106.4 .
C19 N6 C18 112.2(3) .
C19 N6 Cu2 113.4(2) .
C18 N6 Cu2 113.0(2) .
C19 N6 H6 105.8 .
C18 N6 H6 105.8 .
Cu2 N6 H6 105.8 .
Cu2 O1 Cu1 113.05(13) .
Cu2 O1 H1 115(3) .
Cu1 O1 H1 114(3) .
C52 O50 O50 111.2(14) 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.944(2) .
Cu1 N3 1.999(3) .
Cu1 N2 2.067(3) .
Cu1 N1 2.189(3) .
Cu1 Cl1 2.4496(9) .
Cu2 O1 1.935(2) .
Cu2 N5 1.995(3) .
Cu2 N6 2.078(3) .
Cu2 N4 2.187(3) .
Cu2 Cl1 2.4793(10) .
F30 C30 1.345(6) .
F31 C30 1.334(6) .
F32 C30 1.331(5) .
F40 C40 1.317(5) .
F41 C40 1.325(5) .
F42 C40 1.333(4) .
S30 O32 1.421(4) .
S30 O31 1.434(3) .
S30 O30 1.440(4) .
S30 C30 1.805(5) .
S40 O40 1.430(4) .
S40 O42 1.433(3) .
S40 O41 1.438(3) .
S40 C40 1.834(4) .
C1 N1 1.504(5) .
C1 C2 1.532(6) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.528(6) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N2 1.494(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 N2 1.503(5) .
C4 C5 1.526(5) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.533(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 N3 1.507(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N3 1.489(4) .
C7 C8 1.526(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.524(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N1 1.502(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 N1 1.496(5) .
C10 C11 1.539(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.542(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N4 1.497(5) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N4 1.503(5) .
C13 C14 1.528(6) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.523(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 N5 1.483(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 N5 1.484(5) .
C16 C17 1.539(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.523(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 N6 1.502(5) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 N6 1.486(5) .
C19 C20 1.537(5) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.543(5) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 N4 1.499(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
N2 H2 0.9300 .
N3 H3 0.9300 .
N5 H5 0.9300 .
N6 H6 0.9300 .
O1 H1 0.80(4) .
O50 C52 1.556(15) .
O50 O50 1.60(2) 2_565
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
O1 Cu1 Cl1 Cu2 2.00(8)
N3 Cu1 Cl1 Cu2 -173.35(9)
N2 Cu1 Cl1 Cu2 -85.62(13)
N1 Cu1 Cl1 Cu2 95.43(10)
O1 Cu2 Cl1 Cu1 -2.01(8)
N5 Cu2 Cl1 Cu1 172.45(9)
N6 Cu2 Cl1 Cu1 87.27(12)
N4 Cu2 Cl1 Cu1 -96.09(8)
N1 C1 C2 C3 -86.3(4)
C1 C2 C3 N2 73.8(4)
N2 C4 C5 C6 -74.5(4)
C4 C5 C6 N3 40.9(4)
N3 C7 C8 C9 65.7(4)
C7 C8 C9 N1 -60.3(5)
N1 C10 C11 C12 -139.8(3)
C10 C11 C12 N4 138.1(3)
N4 C13 C14 C15 60.9(5)
C13 C14 C15 N5 -65.2(4)
N5 C16 C17 C18 -41.0(4)
C16 C17 C18 N6 72.2(4)
N6 C19 C20 C21 -76.5(4)
C19 C20 C21 N4 85.7(4)
O32 S30 C30 F32 -60.5(5)
O31 S30 C30 F32 60.0(4)
O30 S30 C30 F32 178.8(4)
O32 S30 C30 F31 62.6(5)
O31 S30 C30 F31 -176.9(4)
O30 S30 C30 F31 -58.1(4)
O32 S30 C30 F30 179.8(4)
O31 S30 C30 F30 -59.7(4)
O30 S30 C30 F30 59.1(4)
O40 S40 C40 F40 -54.9(4)
O42 S40 C40 F40 -176.0(3)
O41 S40 C40 F40 64.6(3)
O40 S40 C40 F41 -175.5(4)
O42 S40 C40 F41 63.4(4)
O41 S40 C40 F41 -56.0(4)
O40 S40 C40 F42 65.9(4)
O42 S40 C40 F42 -55.2(3)
O41 S40 C40 F42 -174.6(3)
C11 C10 N1 C9 -67.0(4)
C11 C10 N1 C1 173.5(3)
C11 C10 N1 Cu1 58.5(4)
C8 C9 N1 C10 175.0(3)
C8 C9 N1 C1 -66.6(4)
C8 C9 N1 Cu1 51.7(4)
C2 C1 N1 C10 -74.9(4)
C2 C1 N1 C9 166.8(4)
C2 C1 N1 Cu1 43.3(4)
O1 Cu1 N1 C10 12.8(3)
N3 Cu1 N1 C10 -164.7(3)
N2 Cu1 N1 C10 108.7(2)
Cl1 Cu1 N1 C10 -72.0(3)
O1 Cu1 N1 C9 135.0(2)
N3 Cu1 N1 C9 -42.6(2)
N2 Cu1 N1 C9 -129.1(2)
Cl1 Cu1 N1 C9 50.2(3)
O1 Cu1 N1 C1 -104.0(2)
N3 Cu1 N1 C1 78.4(2)
N2 Cu1 N1 C1 -8.1(3)
Cl1 Cu1 N1 C1 171.2(2)
C2 C3 N2 C4 -158.0(3)
C2 C3 N2 Cu1 -28.3(4)
C5 C4 N2 C3 148.2(3)
C5 C4 N2 Cu1 18.1(4)
O1 Cu1 N2 C3 98.9(3)
N3 Cu1 N2 C3 -87.8(3)
N1 Cu1 N2 C3 1.2(3)
Cl1 Cu1 N2 C3 -177.8(2)
O1 Cu1 N2 C4 -131.5(2)
N3 Cu1 N2 C4 41.8(2)
N1 Cu1 N2 C4 130.8(2)
Cl1 Cu1 N2 C4 -48.2(3)
C8 C7 N3 C6 165.2(3)
C8 C7 N3 Cu1 -68.1(3)
C5 C6 N3 C7 168.8(3)
C5 C6 N3 Cu1 38.1(3)
O1 Cu1 N3 C7 -106.9(10)
N2 Cu1 N3 C7 159.4(3)
N1 Cu1 N3 C7 51.6(3)
Cl1 Cu1 N3 C7 -63.3(2)
O1 Cu1 N3 C6 21.2(11)
N2 Cu1 N3 C6 -72.5(2)
N1 Cu1 N3 C6 179.7(2)
Cl1 Cu1 N3 C6 64.8(2)
C11 C12 N4 C21 -175.7(3)
C11 C12 N4 C13 65.4(4)
C11 C12 N4 Cu2 -58.9(3)
C20 C21 N4 C12 76.4(4)
C20 C21 N4 C13 -165.5(3)
C20 C21 N4 Cu2 -43.2(3)
C14 C13 N4 C12 -176.3(3)
C14 C13 N4 C21 65.3(4)
C14 C13 N4 Cu2 -53.1(4)
O1 Cu2 N4 C12 -10.3(3)
N5 Cu2 N4 C12 165.8(2)
N6 Cu2 N4 C12 -108.3(2)
Cl1 Cu2 N4 C12 73.9(2)
O1 Cu2 N4 C21 107.8(2)
N5 Cu2 N4 C21 -76.1(2)
N6 Cu2 N4 C21 9.8(2)
Cl1 Cu2 N4 C21 -167.98(18)
O1 Cu2 N4 C13 -132.0(2)
N5 Cu2 N4 C13 44.1(2)
N6 Cu2 N4 C13 130.0(2)
Cl1 Cu2 N4 C13 -47.8(2)
C14 C15 N5 C16 -167.0(3)
C14 C15 N5 Cu2 67.1(3)
C17 C16 N5 C15 -168.1(3)
C17 C16 N5 Cu2 -38.3(3)
O1 Cu2 N5 C15 100.7(8)
N6 Cu2 N5 C15 -158.9(3)
N4 Cu2 N5 C15 -51.8(3)
Cl1 Cu2 N5 C15 60.6(3)
O1 Cu2 N5 C16 -27.2(9)
N6 Cu2 N5 C16 73.2(2)
N4 Cu2 N5 C16 -179.7(2)
Cl1 Cu2 N5 C16 -67.3(2)
C20 C19 N6 C18 161.9(3)
C20 C19 N6 Cu2 32.4(3)
C17 C18 N6 C19 -144.9(3)
C17 C18 N6 Cu2 -15.3(4)
O1 Cu2 N6 C19 -103.7(2)
N5 Cu2 N6 C19 84.7(2)
N4 Cu2 N6 C19 -4.8(2)
Cl1 Cu2 N6 C19 171.91(17)
O1 Cu2 N6 C18 127.3(2)
N5 Cu2 N6 C18 -44.3(2)
N4 Cu2 N6 C18 -133.9(2)
Cl1 Cu2 N6 C18 42.9(3)
N5 Cu2 O1 Cu1 -37.9(8)
N6 Cu2 O1 Cu1 -137.52(14)
N4 Cu2 O1 Cu1 114.45(14)
Cl1 Cu2 O1 Cu1 2.73(11)
N3 Cu1 O1 Cu2 41.2(10)
N2 Cu1 O1 Cu2 134.52(14)
N1 Cu1 O1 Cu2 -117.15(14)
Cl1 Cu1 O1 Cu2 -2.76(11)
