#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/55/7015569.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_7015569
loop_
_publ_author_name
'Cooper, Christine J.'
'Jones, Matthew D.'
'Brayshaw, Simon K.'
'Sonnex, Benjamin'
'Russell, Mark L.'
'Mahon, Mary F.'
'Allan, David R.'
_publ_section_title
;
 When is an imine not an imine? Unusual reactivity of a series of
 Cu(II) imine-pyridine complexes and their exploitation for the Henry
 reaction.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3677
_journal_page_last               3682
_journal_paper_doi               10.1039/c0dt01740j
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_sum            'C21.7 H25.1 Cu F6 N4 O6.85 S2'
_chemical_formula_weight         693.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                98.123(2)
_cell_angle_beta                 93.505(2)
_cell_angle_gamma                111.186(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8420(3)
_cell_length_b                   11.6520(4)
_cell_length_c                   14.8430(5)
_cell_measurement_reflns_used    38553
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.51
_cell_volume                     1401.10(9)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo & Scalepack (Otwinski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
(1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'nonius kappa ccd'
_diffrn_measurement_method       ccd
_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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18888
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.9509
_exptl_absorpt_correction_T_min  0.8226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         10538
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0498P)²+2.3290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                8907
_reflns_number_total             10538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01740j.txt
_cod_data_source_block           EtOH
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1401.10(8)
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'C21.70 H25.10 Cu F6 N4 O6.85 S2'
_cod_database_code               7015569
loop_
_symmetry_equiv_pos_as_xyz
'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 0.60733(7) 0.17426(6) 1.04584(5) 0.03075(18) Uani 1 1 d . . .
S1 S 0.8208(2) 0.39536(16) 1.24696(11) 0.0377(4) Uani 1 1 d . . .
F1 F 0.7676(6) 0.5259(4) 1.1283(3) 0.0625(13) Uani 1 1 d . . .
O1 O 0.8003(6) 0.2982(5) 1.1694(3) 0.0393(11) Uani 1 1 d . . .
N1 N 0.7442(6) 0.2898(6) 0.9637(4) 0.0316(12) Uani 1 1 d . . .
C1 C 0.7336(8) 0.3907(7) 0.9357(4) 0.0348(14) Uani 1 1 d . . .
H1 H 0.6378 0.4083 0.9431 0.042 Uiso 1 1 calc R . .
Cu2 Cu 1.07595(7) 0.30496(6) 0.60554(5) 0.03227(18) Uani 1 1 d . . .
S2 S 0.25865(19) 0.00878(16) 0.85458(11) 0.0341(4) Uani 1 1 d . . .
F2 F 1.0207(7) 0.5545(6) 1.1597(5) 0.0812(18) Uani 1 1 d . . .
N2 N 0.4217(6) 0.2206(6) 1.0842(4) 0.0327(12) Uani 1 1 d . . .
C2 C 0.8599(9) 0.4716(7) 0.8954(5) 0.0399(15) Uani 1 1 d . . .
H2 H 0.8492 0.5431 0.8764 0.048 Uiso 1 1 calc R . .
S3 S 1.41009(19) 0.45579(17) 0.79087(12) 0.0357(4) Uani 1 1 d . . .
F3 F 0.9024(8) 0.6373(4) 1.2555(4) 0.0740(15) Uani 1 1 d . . .
O3 O 0.9588(8) 0.4172(6) 1.3117(4) 0.0590(15) Uani 1 1 d . . .
N3 N 0.5186(6) 0.0359(5) 1.1195(4) 0.0299(11) Uani 1 1 d . . .
H3A H 0.5688 0.0646 1.1796 0.036 Uiso 1 1 calc R . .
C3 C 0.9989(8) 0.4472(7) 0.8837(5) 0.0397(16) Uani 1 1 d . . .
H3 H 1.0865 0.5027 0.8583 0.048 Uiso 1 1 calc R . .
S4 S 0.86619(18) 0.11412(16) 0.37848(11) 0.0339(3) Uani 1 1 d . . .
F4 F 0.2164(7) -0.2208(6) 0.7830(5) 0.093(2) Uani 1 1 d . . .
O4 O 0.2613(7) 0.0308(7) 0.7631(4) 0.0617(17) Uani 1 1 d . . .
N4 N 0.7668(7) 0.0972(5) 1.0232(4) 0.0303(11) Uani 1 1 d . . .
C4 C 1.0092(8) 0.3406(7) 0.9094(5) 0.0362(15) Uani 1 1 d . . .
H4 H 1.1029 0.3206 0.9001 0.043 Uiso 1 1 calc R . .
F5 F -0.0066(6) -0.1937(5) 0.8054(4) 0.0670(14) Uani 1 1 d . . .
O5 O 0.4148(6) 0.0274(5) 0.9025(3) 0.0408(11) Uani 1 1 d . . .
N6 N 0.9196(6) 0.1737(6) 0.6703(4) 0.0324(12) Uani 1 1 d . . .
C5 C 0.8824(8) 0.2633(7) 0.9486(4) 0.0308(13) Uani 1 1 d . . .
F6 F 0.1494(8) -0.2009(5) 0.9185(5) 0.097(2) Uani 1 1 d . . .
O6 O 0.1595(6) 0.0562(6) 0.9082(4) 0.0503(13) Uani 1 1 d . . .
N5 N 1.2472(7) 0.2518(6) 0.5542(4) 0.0353(13) Uani 1 1 d . . .
C6 C 0.8824(8) 0.1503(7) 0.9805(5) 0.0339(14) Uani 1 1 d . . .
H6 H 0.9659 0.1187 0.9692 0.041 Uiso 1 1 calc R . .
F7 F 1.5060(7) 0.6338(6) 0.6948(4) 0.0837(18) Uani 1 1 d . . .
O7 O 0.2611(5) -0.0639(5) 1.1807(3) 0.0386(10) Uani 1 1 d . . .
N8 N 1.1724(8) 0.4484(7) 0.5405(5) 0.0476(16) Uani 1 1 d . . .
H7A H 1.2569 0.5079 0.5818 0.057 Uiso 0.70 1 calc PR . .
C7 C 0.7467(7) -0.0112(6) 1.0686(4) 0.0305(13) Uani 1 1 d . . .
H7 H 0.8084 0.0204 1.1315 0.037 Uiso 1 1 calc R . .
F8 F 1.6707(6) 0.6636(5) 0.8153(4) 0.0705(15) Uani 1 1 d . . .
O8 O 1.2485(6) 0.4266(6) 0.7437(3) 0.0459(13) Uani 1 1 d . . .
N7 N 0.9252(7) 0.3882(6) 0.6365(4) 0.0326(12) Uani 1 1 d . . .
C8 C 0.8057(9) -0.1093(7) 1.0196(5) 0.0433(16) Uani 1 1 d . . .
H8A H 0.7481 -0.1404 0.9565 0.052 Uiso 1 1 calc R . .
H8B H 0.9242 -0.0704 1.0154 0.052 Uiso 1 1 calc R . .
F9 F 1.4477(7) 0.6921(5) 0.8279(5) 0.0843(18) Uani 1 1 d . . .
O9 O 1.5084(6) 0.3947(5) 0.7448(4) 0.0475(13) Uani 1 1 d . . .
C9 C 0.7739(11) -0.2175(8) 1.0708(6) 0.052(2) Uani 1 1 d . . .
H9A H 0.8396 -0.1878 1.1319 0.062 Uiso 1 1 calc R . .
H9B H 0.8076 -0.2818 1.0366 0.062 Uiso 1 1 calc R . .
F10 F 0.9397(8) -0.0267(5) 0.4825(4) 0.0761(16) Uani 1 1 d . . .
O10 O 1.4145(6) 0.4593(5) 0.8885(4) 0.0433(12) Uani 1 1 d . . .
C10 C 0.5908(9) -0.2755(7) 1.0824(5) 0.0482(16) Uani 1 1 d . . .
H10A H 0.5262 -0.3115 1.0213 0.058 Uiso 1 1 calc R . .
H10B H 0.5727 -0.3442 1.1180 0.058 Uiso 1 1 calc R . .
F11 F 0.6824(8) -0.0625(6) 0.4586(4) 0.0825(18) Uani 1 1 d . . .
O11 O 0.7283(6) 0.0893(5) 0.3124(3) 0.0481(12) Uani 1 1 d . . .
C11 C 0.5317(9) -0.1773(7) 1.1321(5) 0.0381(15) Uani 1 1 d . . .
H11A H 0.4133 -0.2158 1.1366 0.046 Uiso 1 1 calc R . .
H11B H 0.5902 -0.1453 1.1949 0.046 Uiso 1 1 calc R . .
F12 F 0.8053(7) -0.1257(5) 0.3502(4) 0.0722(14) Uani 1 1 d . . .
O12 O 1.0179(6) 0.1340(6) 0.3418(4) 0.0542(13) Uani 1 1 d . . .
C12 C 0.5646(7) -0.0699(6) 1.0784(4) 0.0320(12) Uani 1 1 d . . .
H12 H 0.5032 -0.1045 1.0156 0.038 Uiso 1 1 calc R . .
O13 O 0.8769(6) 0.1981(5) 0.4605(3) 0.0408(11) Uani 1 1 d . . .
C13 C 0.3420(6) 0.0084(6) 1.1189(4) 0.0328(12) Uani 1 1 d . . .
H13 H 0.2901 -0.0404 1.0566 0.039 Uiso 1 1 calc R . .
O14 O 1.3745(7) 0.5123(6) 0.4409(4) 0.0332(13) Uani 0.70 1 d P . .
C14 C 0.3164(7) 0.1332(6) 1.1247(4) 0.0344(13) Uani 1 1 d . . .
C15 C 0.1873(7) 0.1514(7) 1.1632(5) 0.0399(14) Uani 1 1 d . . .
H15 H 0.1145 0.0885 1.1912 0.048 Uiso 1 1 calc R . .
C16 C 0.1647(9) 0.2619(8) 1.1606(5) 0.0454(18) Uani 1 1 d . . .
H16 H 0.0788 0.2773 1.1890 0.054 Uiso 1 1 calc R . .
C17 C 0.2689(9) 0.3508(8) 1.1161(6) 0.0460(18) Uani 1 1 d . . .
H17 H 0.2522 0.4258 1.1107 0.055 Uiso 1 1 calc R . .
C18 C 0.3994(9) 0.3268(7) 1.0795(5) 0.0384(15) Uani 1 1 d . . .
H18 H 0.4737 0.3879 1.0507 0.046 Uiso 1 1 calc R . .
C19 C 0.3181(9) -0.0164(8) 1.2769(5) 0.0490(18) Uani 1 1 d . . .
H19A H 0.3034 0.0636 1.2953 0.059 Uiso 1 1 calc R . .
H19B H 0.4358 -0.0012 1.2889 0.059 Uiso 1 1 calc R . .
C20 C 0.2232(15) -0.1095(10) 1.3292(7) 0.084(3) Uani 1 1 d . . .
H20A H 0.1075 -0.1215 1.3187 0.126 Uiso 1 1 calc R . .
H20B H 0.2625 -0.0804 1.3946 0.126 Uiso 1 1 calc R . .
H20C H 0.2360 -0.1890 1.3091 0.126 Uiso 1 1 calc R . .
C21 C 0.8810(10) 0.5351(7) 1.1946(5) 0.0435(16) Uani 1 1 d . . .
C22 C 0.1497(11) -0.1597(9) 0.8412(6) 0.057(2) Uani 1 1 d . . .
C23 C 0.9217(8) 0.0675(7) 0.6907(5) 0.0404(16) Uani 1 1 d . . .
H23 H 1.0116 0.0450 0.6762 0.049 Uiso 1 1 calc R . .
C24 C 0.7987(9) -0.0142(8) 0.7328(6) 0.0457(17) Uani 1 1 d . . .
H24 H 0.8063 -0.0887 0.7476 0.055 Uiso 1 1 calc R . .
C25 C 0.6668(9) 0.0177(8) 0.7517(5) 0.0430(17) Uani 1 1 d . . .
H25 H 0.5791 -0.0364 0.7779 0.052 Uiso 1 1 calc R . .
C26 C 0.6636(8) 0.1306(8) 0.7320(5) 0.0396(16) Uani 1 1 d . . .
H26 H 0.5752 0.1555 0.7458 0.048 Uiso 1 1 calc R . .
C27 C 0.7916(8) 0.2052(7) 0.6920(4) 0.0336(14) Uani 1 1 d . . .
C28 C 0.7974(8) 0.3275(7) 0.6709(5) 0.0324(14) Uani 1 1 d . . .
H28 H 0.7130 0.3581 0.6821 0.039 Uiso 1 1 calc R . .
C29 C 0.9684(8) 0.5112(6) 0.6124(4) 0.0343(13) Uani 1 1 d . . .
H29 H 1.0527 0.5719 0.6619 0.041 Uiso 1 1 calc R . .
C30 C 0.8287(9) 0.5581(7) 0.6015(5) 0.0433(16) Uani 1 1 d . . .
H30A H 0.7820 0.5638 0.6601 0.052 Uiso 1 1 calc R . .
H30B H 0.7412 0.4985 0.5542 0.052 Uiso 1 1 calc R . .
C31 C 0.8935(12) 0.6880(8) 0.5729(6) 0.052(2) Uani 1 1 d . . .
H31A H 0.8016 0.7160 0.5627 0.063 Uiso 1 1 calc R . .
H31B H 0.9731 0.7490 0.6230 0.063 Uiso 1 1 calc R . .
C32 C 0.9752(11) 0.6848(8) 0.4859(5) 0.0545(18) Uani 1 1 d . . .
H32A H 1.0191 0.7699 0.4707 0.065 Uiso 1 1 calc R . .
H32B H 0.8931 0.6296 0.4344 0.065 Uiso 1 1 calc R . .
C33 C 1.1152(10) 0.6366(7) 0.4975(6) 0.0459(17) Uani 1 1 d . . .
H33A H 1.1633 0.6318 0.4392 0.055 Uiso 1 1 calc R . .
H33B H 1.2020 0.6955 0.5454 0.055 Uiso 1 1 calc R . .
C34 C 1.0499(8) 0.5073(6) 0.5245(5) 0.0381(13) Uani 1 1 d . . .
H34 H 0.9643 0.4500 0.4743 0.046 Uiso 1 1 calc R . .
C35 C 1.2465(7) 0.4136(6) 0.4667(4) 0.0359(13) Uani 1 1 d . . .
H35 H 1.1610 0.3730 0.4126 0.043 Uiso 1 1 calc R . .
C36 C 1.3162(7) 0.3201(7) 0.4898(4) 0.0394(15) Uani 1 1 d . . .
C37 C 1.4443(8) 0.3009(8) 0.4475(5) 0.0522(19) Uani 1 1 d . . .
H37 H 1.4949 0.3499 0.4038 0.063 Uiso 1 1 calc R . .
C38 C 1.4965(10) 0.2067(10) 0.4715(6) 0.060(2) Uani 1 1 d . . .
H38 H 1.5800 0.1891 0.4420 0.073 Uiso 1 1 calc R . .
C39 C 1.4275(9) 0.1425(9) 0.5360(6) 0.052(2) Uani 1 1 d . . .
H39 H 1.4637 0.0805 0.5535 0.063 Uiso 1 1 calc R . .
C40 C 1.3043(9) 0.1665(7) 0.5767(5) 0.0408(16) Uani 1 1 d . . .
H40 H 1.2576 0.1206 0.6228 0.049 Uiso 1 1 calc R . .
C41 C 1.3659(12) 0.5145(10) 0.3454(6) 0.040(2) Uani 0.70 1 d P . .
H41A H 1.2581 0.5138 0.3222 0.048 Uiso 0.70 1 calc PR . .
H41B H 1.3803 0.4401 0.3119 0.048 Uiso 0.70 1 calc PR . .
C42 C 1.4997(14) 0.6317(12) 0.3311(9) 0.058(3) Uani 0.70 1 d P . .
H42A H 1.4793 0.7048 0.3602 0.087 Uiso 0.70 1 calc PR . .
H42B H 1.5023 0.6324 0.2652 0.087 Uiso 0.70 1 calc PR . .
H42C H 1.6050 0.6345 0.3585 0.087 Uiso 0.70 1 calc PR . .
C43 C 1.5132(10) 0.6196(8) 0.7823(6) 0.053(2) Uani 1 1 d . . .
C44 C 0.8189(11) -0.0329(8) 0.4207(6) 0.0536(19) Uani 1 1 d . . .
O2 O 0.6705(8) 0.3900(6) 1.2831(5) 0.0705(18) Uani 1 1 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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N2 166.8(2) . . ?
N4 Cu1 N3 82.8(2) . . ?
N2 Cu1 N3 84.0(2) . . ?
N4 Cu1 N1 80.6(2) . . ?
N2 Cu1 N1 112.5(2) . . ?
N3 Cu1 N1 163.4(2) . . ?
N4 Cu1 O1 83.8(2) . . ?
N2 Cu1 O1 97.2(2) . . ?
N3 Cu1 O1 91.1(2) . . ?
N1 Cu1 O1 87.6(2) . . ?
O3 S1 O2 117.2(4) . . ?
O3 S1 O1 113.0(3) . . ?
O2 S1 O1 114.4(4) . . ?
O3 S1 C21 103.7(4) . . ?
O2 S1 C21 104.1(4) . . ?
O1 S1 C21 102.1(3) . . ?
S1 O1 Cu1 140.1(3) . . ?
C1 N1 C5 117.9(6) . . ?
C1 N1 Cu1 131.4(5) . . ?
C5 N1 Cu1 110.0(4) . . ?
N1 C1 C2 121.9(6) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
N7 Cu2 N5 165.8(2) . . ?
N7 Cu2 N8 83.1(3) . . ?
N5 Cu2 N8 82.8(3) . . ?
N7 Cu2 N6 80.9(2) . . ?
N5 Cu2 N6 112.9(2) . . ?
N8 Cu2 N6 163.2(2) . . ?
N7 Cu2 O8 87.8(2) . . ?
N5 Cu2 O8 94.2(2) . . ?
N8 Cu2 O8 89.7(3) . . ?
N6 Cu2 O8 94.9(2) . . ?
O4 S2 O6 115.9(4) . . ?
O4 S2 O5 115.4(3) . . ?
O6 S2 O5 114.2(3) . . ?
O4 S2 C22 103.4(4) . . ?
O6 S2 C22 102.4(4) . . ?
O5 S2 C22 102.7(3) . . ?
C18 N2 C14 119.5(6) . . ?
C18 N2 Cu1 127.9(5) . . ?
C14 N2 Cu1 112.4(4) . . ?
C3 C2 C1 119.9(6) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
O10 S3 O8 114.2(3) . . ?
O10 S3 O9 115.9(3) . . ?
O8 S3 O9 115.5(3) . . ?
O10 S3 C43 102.8(4) . . ?
O8 S3 C43 102.1(4) . . ?
O9 S3 C43 103.7(4) . . ?
C13 N3 C12 116.1(5) . . ?
C13 N3 Cu1 107.2(4) . . ?
C12 N3 Cu1 106.9(4) . . ?
C13 N3 H3A 108.8 . . ?
C12 N3 H3A 108.8 . . ?
Cu1 N3 H3A 108.8 . . ?
C2 C3 C4 118.9(6) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
O13 S4 O12 114.7(3) . . ?
O13 S4 O11 115.2(3) . . ?
O12 S4 O11 115.3(3) . . ?
O13 S4 C44 101.4(3) . . ?
O12 S4 C44 104.5(4) . . ?
O11 S4 C44 103.2(3) . . ?
C6 N4 C7 126.8(6) . . ?
C6 N4 Cu1 117.9(5) . . ?
C7 N4 Cu1 114.9(4) . . ?
C5 C4 C3 119.5(7) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C23 N6 C27 117.5(6) . . ?
C23 N6 Cu2 131.8(5) . . ?
C27 N6 Cu2 110.7(4) . . ?
C4 C5 N1 121.9(6) . . ?
C4 C5 C6 124.1(6) . . ?
N1 C5 C6 114.0(6) . . ?
C40 N5 C36 119.0(6) . . ?
C40 N5 Cu2 129.7(5) . . ?
C36 N5 Cu2 111.2(5) . . ?
N4 C6 C5 116.6(6) . . ?
N4 C6 H6 121.7 . . ?
C5 C6 H6 121.7 . . ?
C13 O7 C19 117.1(5) . . ?
C35 N8 C34 119.1(6) . . ?
C35 N8 Cu2 110.3(5) . . ?
C34 N8 Cu2 109.4(4) . . ?
C35 N8 H7A 105.7 . . ?
C34 N8 H7A 105.7 . . ?
Cu2 N8 H7A 105.7 . . ?
N4 C7 C12 106.1(5) . . ?
N4 C7 C8 115.5(5) . . ?
C12 C7 C8 110.5(5) . . ?
N4 C7 H7 108.1 . . ?
C12 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
S3 O8 Cu2 140.6(3) . . ?
C28 N7 C29 127.3(6) . . ?
C28 N7 Cu2 117.7(5) . . ?
C29 N7 Cu2 114.9(4) . . ?
C9 C8 C7 110.7(6) . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 C10 110.4(6) . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 111.3(7) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 109.1(5) . . ?
C12 C11 H11A 109.9 . . ?
C10 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N3 C12 C11 115.7(5) . . ?
N3 C12 C7 105.6(5) . . ?
C11 C12 C7 110.6(5) . . ?
N3 C12 H12 108.2 . . ?
C11 C12 H12 108.2 . . ?
C7 C12 H12 108.2 . . ?
O7 C13 N3 117.6(5) . . ?
O7 C13 C14 113.0(5) . . ?
N3 C13 C14 107.8(5) . . ?
O7 C13 H13 105.8 . . ?
N3 C13 H13 105.8 . . ?
C14 C13 H13 105.8 . . ?
C35 O14 C41 114.6(6) . . ?
N2 C14 C15 121.8(6) . . ?
N2 C14 C13 115.9(5) . . ?
C15 C14 C13 122.1(6) . . ?
C14 C15 C16 119.3(6) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 119.4(7) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 118.2(8) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
N2 C18 C17 121.6(7) . . ?
N2 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
O7 C19 C20 108.1(7) . . ?
O7 C19 H19A 110.1 . . ?
C20 C19 H19A 110.1 . . ?
O7 C19 H19B 110.1 . . ?
C20 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F2 C21 F1 108.5(6) . . ?
F2 C21 F3 107.0(7) . . ?
F1 C21 F3 107.2(6) . . ?
F2 C21 S1 111.3(5) . . ?
F1 C21 S1 111.0(5) . . ?
F3 C21 S1 111.7(5) . . ?
F6 C22 F4 107.8(8) . . ?
F6 C22 F5 107.6(8) . . ?
F4 C22 F5 106.2(7) . . ?
F6 C22 S2 112.8(6) . . ?
F4 C22 S2 110.9(7) . . ?
F5 C22 S2 111.3(6) . . ?
N6 C23 C24 123.8(6) . . ?
N6 C23 H23 118.1 . . ?
C24 C23 H23 118.1 . . ?
C25 C24 C23 117.7(7) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
C24 C25 C26 119.2(7) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 118.5(7) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
N6 C27 C26 123.1(7) . . ?
N6 C27 C28 115.6(6) . . ?
C26 C27 C28 121.3(6) . . ?
N7 C28 C27 114.6(6) . . ?
N7 C28 H28 122.7 . . ?
C27 C28 H28 122.7 . . ?
N7 C29 C30 116.0(5) . . ?
N7 C29 C34 106.2(5) . . ?
C30 C29 C34 111.5(5) . . ?
N7 C29 H29 107.6 . . ?
C30 C29 H29 107.6 . . ?
C34 C29 H29 107.6 . . ?
C29 C30 C31 109.6(6) . . ?
C29 C30 H30A 109.8 . . ?
C31 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
C31 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C30 111.4(7) . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C33 111.1(6) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 109.9(6) . . ?
C34 C33 H33A 109.7 . . ?
C32 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
N8 C34 C33 116.5(6) . . ?
N8 C34 C29 106.4(5) . . ?
C33 C34 C29 110.7(6) . . ?
N8 C34 H34 107.6 . . ?
C33 C34 H34 107.6 . . ?
C29 C34 H34 107.6 . . ?
N8 C35 O14 115.1(6) . . ?
N8 C35 C36 109.4(5) . . ?
O14 C35 C36 107.1(5) . . ?
N8 C35 H35 108.3 . . ?
O14 C35 H35 108.3 . . ?
C36 C35 H35 108.3 . . ?
N5 C36 C37 120.5(7) . . ?
N5 C36 C35 116.7(5) . . ?
C37 C36 C35 122.8(6) . . ?
C36 C37 C38 118.3(8) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
C39 C38 C37 119.6(8) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 119.8(9) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
N5 C40 C39 122.7(8) . . ?
N5 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
O14 C41 C42 107.7(9) . . ?
O14 C41 H41A 110.2 . . ?
C42 C41 H41A 110.2 . . ?
O14 C41 H41B 110.2 . . ?
C42 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
F9 C43 F8 106.8(8) . . ?
F9 C43 F7 108.3(7) . . ?
F8 C43 F7 106.9(7) . . ?
F9 C43 S3 112.2(6) . . ?
F8 C43 S3 112.2(6) . . ?
F7 C43 S3 110.2(6) . . ?
F11 C44 F10 108.6(7) . . ?
F11 C44 F12 109.4(7) . . ?
F10 C44 F12 106.6(7) . . ?
F11 C44 S4 111.5(6) . . ?
F10 C44 S4 111.0(6) . . ?
F12 C44 S4 109.6(5) . . ?
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 N4 1.948(6) . ?
Cu1 N2 1.994(6) . ?
Cu1 N3 2.024(5) . ?
Cu1 N1 2.056(5) . ?
Cu1 O1 2.335(5) . ?
S1 O3 1.428(6) . ?
S1 O2 1.447(6) . ?
S1 O1 1.448(5) . ?
S1 C21 1.822(7) . ?
F1 C21 1.326(8) . ?
N1 C1 1.334(9) . ?
N1 C5 1.387(8) . ?
C1 C2 1.404(10) . ?
C1 H1 0.9500 . ?
Cu2 N7 1.952(6) . ?
Cu2 N5 1.985(6) . ?
Cu2 N8 1.995(6) . ?
Cu2 N6 2.055(5) . ?
Cu2 O8 2.403(5) . ?
S2 O4 1.417(6) . ?
S2 O6 1.421(6) . ?
S2 O5 1.442(5) . ?
S2 C22 1.822(10) . ?
F2 C21 1.325(9) . ?
N2 C18 1.332(9) . ?
N2 C14 1.350(8) . ?
C2 C3 1.374(10) . ?
C2 H2 0.9500 . ?
S3 O10 1.442(6) . ?
S3 O8 1.451(5) . ?
S3 O9 1.453(5) . ?
S3 C43 1.821(9) . ?
F3 C21 1.335(9) . ?
N3 C13 1.475(7) . ?
N3 C12 1.497(8) . ?
N3 H3A 0.9300 . ?
C3 C4 1.381(10) . ?
C3 H3 0.9500 . ?
S4 O13 1.425(5) . ?
S4 O12 1.431(5) . ?
S4 O11 1.432(5) . ?
S4 C44 1.821(8) . ?
F4 C22 1.339(11) . ?
N4 C6 1.251(9) . ?
N4 C7 1.475(8) . ?
C4 C5 1.381(9) . ?
C4 H4 0.9500 . ?
F5 C22 1.343(9) . ?
N6 C23 1.320(9) . ?
N6 C27 1.353(9) . ?
C5 C6 1.460(9) . ?
F6 C22 1.305(10) . ?
N5 C40 1.339(9) . ?
N5 C36 1.362(9) . ?
C6 H6 0.9500 . ?
F7 C43 1.333(11) . ?
O7 C13 1.388(7) . ?
O7 C19 1.444(9) . ?
N8 C35 1.395(9) . ?
N8 C34 1.501(9) . ?
N8 H7A 0.9300 . ?
C7 C12 1.530(8) . ?
C7 C8 1.533(9) . ?
C7 H7 1.0000 . ?
F8 C43 1.331(9) . ?
N7 C28 1.278(9) . ?
N7 C29 1.447(9) . ?
C8 C9 1.513(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
F9 C43 1.321(11) . ?
C9 C10 1.544(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
F10 C44 1.340(9) . ?
C10 C11 1.538(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
F11 C44 1.316(10) . ?
C11 C12 1.528(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
F12 C44 1.360(10) . ?
C12 H12 1.0000 . ?
C13 C14 1.543(9) . ?
C13 H13 1.0000 . ?
O14 C35 1.409(8) . ?
O14 C41 1.420(11) . ?
C14 C15 1.377(9) . ?
C15 C16 1.377(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.404(11) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.464(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 C24 1.408(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.485(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.529(9) . ?
C29 C34 1.531(9) . ?
C29 H29 1.0000 . ?
C30 C31 1.544(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.520(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.543(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.528(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34 1.0000 . ?
C35 C36 1.500(10) . ?
C35 H35 1.0000 . ?
C36 C37 1.399(9) . ?
C37 C38 1.414(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.339(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(11) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.502(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
