#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/23/2212301.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212301
loop_
_publ_author_name
'Perkins, William J.'
'Maxwell, Tamara'
'Williams, Ken B.'
'Goforth, Andrea M.'
'Smith, Mark D.'
'Peterson Jr, LeRoy'
'zur Loye, Hans-Conrad'
_publ_section_title
catena-Poly[[bis(α-thenoyltrifluoroacetonato-κ²O,O')copper(II)]-μ-1,4-di-3-pyridyl-2,3-diaza-1,3-butadiene-κ²N:N']
_journal_coeditor_code           NG2124
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m423
_journal_page_last               m425
_journal_paper_doi               10.1107/S1600536807000311
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C8 H4 F3 O2 S)2 (C12 H10 N4)]'
_chemical_formula_moiety         'C28 H18 Cu F6 N4 O4 S2'
_chemical_formula_sum            'C28 H18 Cu F6 N4 O4 S2'
_chemical_formula_weight         716.12
_chemical_name_systematic
;
catena-Poly[[bis(α-thenoyltrifluoroacetonato-κ²O,O')copper(II)]-μ-
1,4-di-3-pyridyl-2,3-diaza-1,3-butadiene-κ²N:N']
;
_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
_cell_angle_alpha                98.4530(10)
_cell_angle_beta                 105.1710(10)
_cell_angle_gamma                110.7360(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7970(5)
_cell_length_b                   12.5007(6)
_cell_length_c                   13.9823(7)
_cell_measurement_reflns_used    8339
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.310
_cell_volume                     1490.19(13)
_computing_cell_refinement       'SAINT-Plus-NT (Bruker, 2001)'
_computing_data_collection       'SMART-NT (Bruker, 2001 or?? 1998)'
_computing_data_reduction        SAINT-Plus-NT
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2000) and DIAMOND (Brandenburg, 2005)
;
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16194
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6101
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0448
_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)+(0.0817P)²+0.2214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                4938
_reflns_number_total             6101
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2124.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2212301
_cod_database_fobs_code          2212301
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.0000 0.5000 0.0000 0.04555(13) Uani d S 1 . .
Cu Cu2 0.5000 0.0000 0.5000 0.05113(14) Uani d S 1 . .
C C1 0.0537(3) 0.5299(2) 0.22603(19) 0.0527(6) Uani d . 1 . .
H H1 0.1374 0.5127 0.2221 0.063 Uiso calc R 1 . .
C C2 0.0333(3) 0.5472(2) 0.3208(2) 0.0557(6) Uani d . 1 . .
C C3 -0.0894(3) 0.5764(3) 0.3258(2) 0.0659(7) Uani d . 1 . .
H H3 -0.1066 0.5908 0.3878 0.079 Uiso calc R 1 . .
C C4 -0.1846(3) 0.5835(3) 0.2382(3) 0.0701(8) Uani d . 1 . .
H H4 -0.2671 0.6031 0.2403 0.084 Uiso calc R 1 . .
C C5 -0.1581(3) 0.5617(2) 0.1472(2) 0.0623(7) Uani d . 1 . .
H H5 -0.2256 0.5648 0.0879 0.075 Uiso calc R 1 . .
C C6 0.1309(3) 0.5252(3) 0.4079(2) 0.0629(7) Uani d . 1 . .
H H6 0.1376 0.5556 0.4746 0.075 Uiso calc R 1 . .
C C7 0.4214(3) 0.2100(3) 0.4974(2) 0.0585(6) Uani d . 1 . .
H H7 0.3824 0.1744 0.4271 0.070 Uiso calc R 1 . .
C C8 0.4064(3) 0.3134(2) 0.53118(19) 0.0566(6) Uani d . 1 . .
C C9 0.4686(3) 0.3680(3) 0.6364(2) 0.0643(7) Uani d . 1 . .
H H9 0.4624 0.4385 0.6621 0.077 Uiso calc R 1 . .
C C10 0.5387(3) 0.3166(3) 0.7011(2) 0.0699(8) Uani d . 1 . .
H H10 0.5807 0.3517 0.7716 0.084 Uiso calc R 1 . .
C C11 0.5468(3) 0.2126(3) 0.6616(2) 0.0652(7) Uani d . 1 . .
H H11 0.5941 0.1781 0.7066 0.078 Uiso calc R 1 . .
C C12 0.3263(3) 0.3600(3) 0.4556(2) 0.0587(6) Uani d . 1 . .
H H12 0.3047 0.3277 0.3862 0.070 Uiso calc R 1 . .
C C13 0.3368(3) 0.8445(3) 0.0321(2) 0.0716(8) Uani d . 1 . .
C C14 0.1771(3) 0.7450(2) 0.00478(19) 0.0562(6) Uani d . 1 . .
C C15 0.0531(3) 0.7617(2) -0.0533(2) 0.0603(6) Uani d . 1 A .
H H15 0.0739 0.8296 -0.0767 0.072 Uiso calc R 1 . .
C C16 -0.1041(3) 0.6822(2) -0.07980(19) 0.0547(6) Uani d . 1 . .
C C17A -0.2248(3) 0.7190(2) -0.1295(2) 0.0617(6) Uani d PD 0.776(4) A 1
C C18A -0.2195(15) 0.8170(10) -0.1636(12) 0.0749(17) Uani d PD 0.776(4) A 1
H H18A -0.1275 0.8781 -0.1585 0.090 Uiso calc PR 0.776(4) A 1
C C19A -0.3663(12) 0.8166(11) -0.2071(11) 0.0967(14) Uani d PD 0.776(4) A 1
H H19A -0.3827 0.8752 -0.2362 0.116 Uiso calc PR 0.776(4) A 1
C C20A -0.4797(10) 0.7212(13) -0.2013(14) 0.1038(17) Uani d PD 0.776(4) A 1
H H20A -0.5844 0.7061 -0.2258 0.125 Uiso calc PR 0.776(4) A 1
S S1A -0.41183(16) 0.63215(15) -0.1451(2) 0.0914(5) Uani d PD 0.776(4) A 1
C C17B -0.2248(3) 0.7190(2) -0.1295(2) 0.0617(6) Uani d PD 0.224(4) A 2
C C18B -0.3814(18) 0.661(2) -0.148(3) 0.0914(5) Uani d PD 0.224(4) A 2
H H18B -0.4257 0.5892 -0.1326 0.110 Uiso calc PR 0.224(4) A 2
C C19B -0.467(2) 0.722(4) -0.191(5) 0.1038(17) Uani d PD 0.224(4) A 2
H H19B -0.5741 0.6952 -0.2079 0.125 Uiso calc PR 0.224(4) A 2
C C20B -0.376(3) 0.823(3) -0.205(4) 0.0967(14) Uani d PD 0.224(4) A 2
H H20B -0.4133 0.8747 -0.2328 0.116 Uiso calc PR 0.224(4) A 2
S S1B -0.1885(14) 0.8470(9) -0.1667(11) 0.0749(17) Uani d PD 0.224(4) A 2
C C21 0.8095(4) 0.1699(3) 0.3366(3) 0.0724(8) Uani d . 1 . .
C C22 0.7538(3) 0.1179(2) 0.4184(2) 0.0583(6) Uani d . 1 . .
C C23 0.8656(3) 0.1207(3) 0.5044(2) 0.0633(7) Uani d . 1 B .
H H23 0.9660 0.1431 0.5028 0.076 Uiso calc R 1 . .
C C24 0.8412(3) 0.0928(2) 0.5932(2) 0.0560(6) Uani d . 1 . .
C C25A 0.9749(3) 0.1097(2) 0.6809(2) 0.0588(6) Uani d PD 0.818(4) B 3
C C26A 1.1195(12) 0.1183(17) 0.6845(12) 0.0713(16) Uani d PD 0.818(4) B 3
H H26A 1.1494 0.1116 0.6268 0.086 Uiso calc PR 0.818(4) B 3
C C27A 1.2181(7) 0.1385(7) 0.7848(5) 0.0836(13) Uani d PD 0.818(4) B 3
H H27A 1.3212 0.1490 0.8009 0.100 Uiso calc PR 0.818(4) B 3
C C28A 1.1470(5) 0.1408(5) 0.8553(4) 0.0789(13) Uani d PD 0.818(4) B 3
H H28A 1.1945 0.1527 0.9252 0.095 Uiso calc PR 0.818(4) B 3
S S2A 0.95748(16) 0.11884(12) 0.79931(9) 0.0757(4) Uani d PD 0.818(4) B 3
C C25B 0.9749(3) 0.1097(2) 0.6809(2) 0.0588(6) Uani d PD 0.182(4) B 4
C C26B 0.963(3) 0.102(2) 0.7755(12) 0.0757(4) Uani d PD 0.182(4) B 4
H H26B 0.8726 0.0897 0.7908 0.091 Uiso calc PR 0.182(4) B 4
C C27B 1.102(3) 0.114(3) 0.8466(14) 0.0789(13) Uani d PD 0.182(4) B 4
H H27B 1.1153 0.1109 0.9143 0.095 Uiso calc PR 0.182(4) B 4
C C28B 1.216(2) 0.131(3) 0.8049(18) 0.0836(13) Uani d PD 0.182(4) B 4
H H28B 1.3158 0.1403 0.8403 0.100 Uiso calc PR 0.182(4) B 4
S S2B 1.1521(14) 0.131(2) 0.6781(14) 0.0713(16) Uani d PD 0.182(4) B 4
F F1 0.4032(3) 0.8890(2) 0.13038(17) 0.1207(9) Uani d . 1 . .
F F2 0.3381(3) 0.9347(2) -0.0058(2) 0.1360(11) Uani d . 1 . .
F F3 0.4293(3) 0.8074(3) 0.0010(3) 0.1541(13) Uani d . 1 . .
F F4 0.8209(3) 0.28127(19) 0.34961(19) 0.1081(7) Uani d . 1 . .
F F5 0.7124(2) 0.1116(2) 0.24276(15) 0.1020(7) Uani d . 1 . .
F F6 0.9482(2) 0.1745(2) 0.33819(17) 0.1017(7) Uani d . 1 . .
N N1 -0.0386(2) 0.53615(19) 0.14054(17) 0.0543(5) Uani d . 1 . .
N N2 0.2054(3) 0.4648(2) 0.39160(16) 0.0601(5) Uani d . 1 . .
N N3 0.2851(3) 0.4416(2) 0.48007(17) 0.0622(6) Uani d . 1 . .
N N4 0.4884(2) 0.1583(2) 0.55963(17) 0.0600(5) Uani d . 1 . .
O O1 0.1810(2) 0.66011(17) 0.04207(14) 0.0637(5) Uani d . 1 . .
O O2 -0.1486(2) 0.58207(16) -0.06250(14) 0.0602(4) Uani d . 1 A .
O O3 0.6108(2) 0.08233(19) 0.39875(16) 0.0716(5) Uani d . 1 . .
O O4 0.7110(2) 0.05473(18) 0.60634(15) 0.0653(5) Uani d . 1 B .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 O1 2_565 . 179.9990(10) ?
O1 Cu1 N1 2_565 . 88.71(8) yes
O1 Cu1 N1 . . 91.29(8) ?
O1 Cu1 N1 2_565 2_565 91.29(8) ?
O1 Cu1 N1 . 2_565 88.71(8) ?
N1 Cu1 N1 . 2_565 180.0 ?
O1 Cu1 O2 2_565 2_565 88.10(7) yes
O1 Cu1 O2 . 2_565 91.90(7) yes
N1 Cu1 O2 . 2_565 91.14(7) yes
N1 Cu1 O2 2_565 2_565 88.86(7) ?
O1 Cu1 O2 2_565 . 91.90(7) ?
O1 Cu1 O2 . . 88.10(7) ?
N1 Cu1 O2 . . 88.86(7) ?
N1 Cu1 O2 2_565 . 91.14(7) ?
O2 Cu1 O2 2_565 . 180.00(7) ?
O4 Cu2 O4 . 2_656 180.0 ?
O4 Cu2 N4 . . 89.81(8) yes
O4 Cu2 N4 2_656 . 90.19(8) yes
O4 Cu2 N4 . 2_656 90.19(8) ?
O4 Cu2 N4 2_656 2_656 89.81(8) ?
N4 Cu2 N4 . 2_656 180.00(6) ?
O4 Cu2 O3 . . 88.84(7) yes
O4 Cu2 O3 2_656 . 91.16(7) yes
N4 Cu2 O3 . . 89.74(8) ?
N4 Cu2 O3 2_656 . 90.26(8) ?
O4 Cu2 O3 . 2_656 91.16(7) ?
O4 Cu2 O3 2_656 2_656 88.84(7) ?
N4 Cu2 O3 . 2_656 90.26(8) ?
N4 Cu2 O3 2_656 2_656 89.74(8) ?
O3 Cu2 O3 . 2_656 180.0 ?
N1 C1 C2 . . 124.2(2) ?
N1 C1 H1 . . 117.9 ?
C2 C1 H1 . . 117.9 ?
C3 C2 C1 . . 117.0(2) ?
C3 C2 C6 . . 122.8(3) ?
C1 C2 C6 . . 120.0(2) ?
C4 C3 C2 . . 119.1(3) ?
C4 C3 H3 . . 120.4 ?
C2 C3 H3 . . 120.4 ?
C3 C4 C5 . . 119.8(2) ?
C3 C4 H4 . . 120.1 ?
C5 C4 H4 . . 120.1 ?
N1 C5 C4 . . 122.4(3) ?
N1 C5 H5 . . 118.8 ?
C4 C5 H5 . . 118.8 ?
N2 C6 C2 . . 119.4(3) ?
N2 C6 H6 . . 120.3 ?
C2 C6 H6 . . 120.3 ?
N4 C7 C8 . . 123.8(2) ?
N4 C7 H7 . . 118.1 ?
C8 C7 H7 . . 118.1 ?
C7 C8 C9 . . 117.8(2) ?
C7 C8 C12 . . 118.8(2) ?
C9 C8 C12 . . 123.3(3) ?
C10 C9 C8 . . 119.0(3) ?
C10 C9 H9 . . 120.5 ?
C8 C9 H9 . . 120.5 ?
C9 C10 C11 . . 119.6(3) ?
C9 C10 H10 . . 120.2 ?
C11 C10 H10 . . 120.2 ?
N4 C11 C10 . . 122.5(3) ?
N4 C11 H11 . . 118.7 ?
C10 C11 H11 . . 118.7 ?
N3 C12 C8 . . 123.0(2) ?
N3 C12 H12 . . 118.5 ?
C8 C12 H12 . . 118.5 ?
F3 C13 F1 . . 106.0(3) ?
F3 C13 F2 . . 106.4(3) ?
F1 C13 F2 . . 105.5(3) ?
F3 C13 C14 . . 111.7(3) ?
F1 C13 C14 . . 111.8(3) ?
F2 C13 C14 . . 114.9(2) ?
O1 C14 C15 . . 130.3(3) ?
O1 C14 C13 . . 112.9(2) ?
C15 C14 C13 . . 116.7(2) ?
C14 C15 C16 . . 124.4(2) ?
C14 C15 H15 . . 117.8 ?
C16 C15 H15 . . 117.8 ?
O2 C16 C15 . . 124.7(2) ?
O2 C16 C17A . . 116.9(2) ?
C15 C16 C17A . . 118.4(2) ?
C18A C17A C16 . . 132.7(6) ?
C18A C17A S1A . . 109.3(5) ?
C16 C17A S1A . . 118.0(2) ?
C17A C18A C19A . . 113.7(7) ?
C17A C18A H18A . . 123.2 ?
C19A C18A H18A . . 123.2 ?
C20A C19A C18A . . 111.5(7) ?
C20A C19A H19A . . 124.2 ?
C18A C19A H19A . . 124.2 ?
C19A C20A S1A . . 112.5(6) ?
C19A C20A H20A . . 123.8 ?
S1A C20A H20A . . 123.8 ?
C20A S1A C17A . . 92.9(4) ?
C19B C18B H18B . . 123.6 ?
C20B C19B C18B . . 111.9(15) ?
C20B C19B H19B . . 124.0 ?
C18B C19B H19B . . 124.0 ?
C19B C20B S1B . . 112.8(13) ?
C19B C20B H20B . . 123.6 ?
S1B C20B H20B . . 123.6 ?
F5 C21 F6 . . 106.8(3) ?
F5 C21 F4 . . 106.2(3) ?
F6 C21 F4 . . 106.5(3) ?
F5 C21 C22 . . 112.7(3) ?
F6 C21 C22 . . 114.4(2) ?
F4 C21 C22 . . 109.7(3) ?
O3 C22 C23 . . 129.1(3) ?
O3 C22 C21 . . 113.5(2) ?
C23 C22 C21 . . 117.2(2) ?
C22 C23 C24 . . 125.9(2) ?
C22 C23 H23 . . 117.1 ?
C24 C23 H23 . . 117.1 ?
O4 C24 C23 . . 125.4(2) ?
O4 C24 C25A . . 115.6(2) ?
C23 C24 C25A . . 118.9(2) ?
C26A C25A C24 . . 130.0(7) ?
C26A C25A S2A . . 111.1(6) ?
C24 C25A S2A . . 118.9(2) ?
C25A C26A C27A . . 112.8(9) ?
C25A C26A H26A . . 123.6 ?
C27A C26A H26A . . 123.6 ?
C28A C27A C26A . . 112.7(5) ?
C28A C27A H27A . . 123.7 ?
C26A C27A H27A . . 123.7 ?
C27A C28A S2A . . 111.4(4) ?
C27A C28A H28A . . 124.3 ?
S2A C28A H28A . . 124.3 ?
C25A S2A C28A . . 92.0(2) ?
C27B C26B H26B . . 123.8 ?
C28B C27B C26B . . 111.9(13) ?
C28B C27B H27B . . 124.0 ?
C26B C27B H27B . . 124.0 ?
C27B C28B S2B . . 111.7(11) ?
C27B C28B H28B . . 124.1 ?
S2B C28B H28B . . 124.1 ?
C1 N1 C5 . . 117.4(2) ?
C1 N1 Cu1 . . 120.26(16) ?
C5 N1 Cu1 . . 122.30(18) ?
C6 N2 N3 . . 114.3(2) ?
C12 N3 N2 . . 110.5(2) ?
C7 N4 C11 . . 117.2(3) ?
C7 N4 Cu2 . . 120.39(19) ?
C11 N4 Cu2 . . 122.36(18) ?
C14 O1 Cu1 . . 123.97(17) ?
C16 O2 Cu1 . . 125.31(17) ?
C22 O3 Cu2 . . 121.23(18) ?
C24 O4 Cu2 . . 127.45(18) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 2_565 2.0225(19) ?
Cu1 O1 . 2.0225(19) yes
Cu1 N1 . 2.111(2) yes
Cu1 N1 2_565 2.111(2) ?
Cu1 O2 2_565 2.1426(18) ?
Cu1 O2 . 2.1426(18) yes
Cu2 O4 . 2.0108(18) yes
Cu2 O4 2_656 2.0108(18) ?
Cu2 N4 . 2.086(2) yes
Cu2 N4 2_656 2.086(2) ?
Cu2 O3 . 2.164(2) yes
Cu2 O3 2_656 2.164(2) ?
C1 N1 . 1.328(3) ?
C1 C2 . 1.389(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.389(4) ?
C2 C6 . 1.465(4) ?
C3 C4 . 1.368(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.372(4) ?
C4 H4 . 0.9300 ?
C5 N1 . 1.340(3) ?
C5 H5 . 0.9300 ?
C6 N2 . 1.257(3) ?
C6 H6 . 0.9300 ?
C7 N4 . 1.331(3) ?
C7 C8 . 1.381(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.394(4) ?
C8 C12 . 1.464(4) ?
C9 C10 . 1.365(4) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.373(4) ?
C10 H10 . 0.9300 ?
C11 N4 . 1.354(4) ?
C11 H11 . 0.9300 ?
C12 N3 . 1.258(3) ?
C12 H12 . 0.9300 ?
C13 F3 . 1.292(4) ?
C13 F1 . 1.293(4) ?
C13 F2 . 1.312(4) ?
C13 C14 . 1.520(4) ?
C14 O1 . 1.257(3) ?
C14 C15 . 1.375(4) ?
C15 C16 . 1.417(4) ?
C15 H15 . 0.9300 ?
C16 O2 . 1.254(3) ?
C16 C17A . 1.463(4) ?
C17A C18A . 1.368(10) ?
C17A S1A . 1.701(3) ?
C18A C19A . 1.405(12) ?
C18A H18A . 0.9300 ?
C19A C20A . 1.342(7) ?
C19A H19A . 0.9300 ?
C20A S1A . 1.675(9) ?
C20A H20A . 0.9300 ?
C18B C19B . 1.405(16) ?
C18B H18B . 0.9300 ?
C19B C20B . 1.342(10) ?
C19B H19B . 0.9300 ?
C20B S1B . 1.675(15) ?
C20B H20B . 0.9300 ?
C21 F5 . 1.316(4) ?
C21 F6 . 1.334(4) ?
C21 F4 . 1.337(4) ?
C21 C22 . 1.524(4) ?
C22 O3 . 1.248(3) ?
C22 C23 . 1.385(4) ?
C23 C24 . 1.394(4) ?
C23 H23 . 0.9300 ?
C24 O4 . 1.267(3) ?
C24 C25A . 1.467(4) ?
C25A C26A . 1.369(9) ?
C25A S2A . 1.700(3) ?
C26A C27A . 1.407(14) ?
C26A H26A . 0.9300 ?
C27A C28A . 1.350(6) ?
C27A H27A . 0.9300 ?
C28A S2A . 1.717(5) ?
C28A H28A . 0.9300 ?
C26B C27B . 1.407(16) ?
C26B H26B . 0.9300 ?
C27B C28B . 1.352(10) ?
C27B H27B . 0.9300 ?
C28B S2B . 1.721(11) ?
C28B H28B . 0.9300 ?
N2 N3 . 1.409(3) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
N1 C1 C2 C3 . -2.0(4)
N1 C1 C2 C6 . 173.1(2)
C1 C2 C3 C4 . 1.6(4)
C6 C2 C3 C4 . -173.3(3)
C2 C3 C4 C5 . 0.1(4)
C3 C4 C5 N1 . -1.8(4)
C3 C2 C6 N2 . 157.8(3)
C1 C2 C6 N2 . -16.9(4)
N4 C7 C8 C9 . 1.6(4)
N4 C7 C8 C12 . -178.2(2)
C7 C8 C9 C10 . -1.1(4)
C12 C8 C9 C10 . 178.8(3)
C8 C9 C10 C11 . 0.1(4)
C9 C10 C11 N4 . 0.5(4)
C7 C8 C12 N3 . 168.1(3)
C9 C8 C12 N3 . -11.7(4)
F3 C13 C14 O1 . 58.4(4)
F1 C13 C14 O1 . -60.1(4)
F2 C13 C14 O1 . 179.6(3)
F3 C13 C14 C15 . -123.0(3)
F1 C13 C14 C15 . 118.4(3)
F2 C13 C14 C15 . -1.8(4)
O1 C14 C15 C16 . 2.8(5)
C13 C14 C15 C16 . -175.5(3)
C14 C15 C16 O2 . -7.5(4)
C14 C15 C16 C17A . 171.5(2)
O2 C16 C17A C18A . -176.4(10)
C15 C16 C17A C18A . 4.6(11)
O2 C16 C17A S1A . 7.8(3)
C15 C16 C17A S1A . -171.3(2)
C16 C17A C18A C19A . -179.7(7)
S1A C17A C18A C19A . -3.6(12)
C17A C18A C19A C20A . 2.6(12)
C18A C19A C20A S1A . -0.3(8)
C19A C20A S1A C17A . -1.5(6)
C18A C17A S1A C20A . 2.9(9)
C16 C17A S1A C20A . 179.6(6)
C18B C19B C20B S1B . 0.0(5)
F5 C21 C22 O3 . -38.1(4)
F6 C21 C22 O3 . -160.3(3)
F4 C21 C22 O3 . 80.0(3)
F5 C21 C22 C23 . 144.5(3)
F6 C21 C22 C23 . 22.3(4)
F4 C21 C22 C23 . -97.4(3)
O3 C22 C23 C24 . -6.2(5)
C21 C22 C23 C24 . 170.7(3)
C22 C23 C24 O4 . 3.9(5)
C22 C23 C24 C25A . -175.0(3)
O4 C24 C25A C26A . 160.6(11)
C23 C24 C25A C26A . -20.3(11)
O4 C24 C25A S2A . -18.3(3)
C23 C24 C25A S2A . 160.8(2)
C24 C25A C26A C27A . 178.0(5)
S2A C25A C26A C27A . -3.1(14)
C25A C26A C27A C28A . 2.2(13)
C26A C27A C28A S2A . -0.3(8)
C26A C25A S2A C28A . 2.5(9)
C24 C25A S2A C28A . -178.5(3)
C27A C28A S2A C25A . -1.3(4)
C26B C27B C28B S2B . 0.0(5)
C2 C1 N1 C5 . 0.5(4)
C2 C1 N1 Cu1 . -177.16(19)
C4 C5 N1 C1 . 1.4(4)
C4 C5 N1 Cu1 . 179.0(2)
O1 Cu1 N1 C1 2_565 103.69(19)
O1 Cu1 N1 C1 . -76.31(19)
O2 Cu1 N1 C1 2_565 15.62(19)
O2 Cu1 N1 C1 . -164.38(19)
O1 Cu1 N1 C5 2_565 -73.8(2)
O1 Cu1 N1 C5 . 106.2(2)
O2 Cu1 N1 C5 2_565 -161.9(2)
O2 Cu1 N1 C5 . 18.1(2)
C2 C6 N2 N3 . -175.2(2)
C8 C12 N3 N2 . -177.6(2)
C6 N2 N3 C12 . 164.8(3)
C8 C7 N4 C11 . -1.1(4)
C8 C7 N4 Cu2 . 178.63(19)
C10 C11 N4 C7 . 0.0(4)
C10 C11 N4 Cu2 . -179.7(2)
O4 Cu2 N4 C7 . 143.5(2)
O4 Cu2 N4 C7 2_656 -36.5(2)
O3 Cu2 N4 C7 . 54.6(2)
O3 Cu2 N4 C7 2_656 -125.4(2)
O4 Cu2 N4 C11 . -36.8(2)
O4 Cu2 N4 C11 2_656 143.2(2)
O3 Cu2 N4 C11 . -125.7(2)
O3 Cu2 N4 C11 2_656 54.3(2)
C15 C14 O1 Cu1 . 14.3(4)
C13 C14 O1 Cu1 . -167.42(18)
N1 Cu1 O1 C14 . -107.3(2)
N1 Cu1 O1 C14 2_565 72.7(2)
O2 Cu1 O1 C14 2_565 161.5(2)
O2 Cu1 O1 C14 . -18.5(2)
C15 C16 O2 Cu1 . -5.2(4)
C17A C16 O2 Cu1 . 175.81(16)
O1 Cu1 O2 C16 2_565 -165.2(2)
O1 Cu1 O2 C16 . 14.8(2)
N1 Cu1 O2 C16 . 106.1(2)
N1 Cu1 O2 C16 2_565 -73.9(2)
C23 C22 O3 Cu2 . -4.7(4)
C21 C22 O3 Cu2 . 178.29(19)
O4 Cu2 O3 C22 . 11.9(2)
O4 Cu2 O3 C22 2_656 -168.1(2)
N4 Cu2 O3 C22 . 101.7(2)
N4 Cu2 O3 C22 2_656 -78.3(2)
C23 C24 O4 Cu2 . 9.9(4)
C25A C24 O4 Cu2 . -171.13(17)
N4 Cu2 O4 C24 . -104.5(2)
N4 Cu2 O4 C24 2_656 75.5(2)
O3 Cu2 O4 C24 . -14.7(2)
O3 Cu2 O4 C24 2_656 165.3(2)
