#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/32/4323233.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_4323233
loop_
_publ_author_name
'Robert T. Jonas'
'T. D. P. Stack'
_publ_contact_author
;
T. D. P. Stack
Department of Chemistry
Stanford University
Stanford, CA 94305
;
_publ_contact_author_email       ' STACK@LELAND.STANFORD.EDU '
_publ_contact_author_fax         ' (650) 725-0259 '
_publ_contact_author_phone       ' (650) 725-8736 '
_publ_section_title
;
 Synthesis and Characterization of a Family of Systematically Varied
 Tris(2-pyridyl)methoxymethane Ligands: Copper(I) and Copper(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6615
_journal_page_last               6629
_journal_paper_doi               10.1021/ic9713487
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C22 H29 Cu F6 N3 O14 S2'
_chemical_formula_weight         801.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.060(8)
_cell_angle_beta                 97.336(6)
_cell_angle_gamma                108.075(8)
_cell_formula_units_Z            2
_cell_length_a                   9.266(1)
_cell_length_b                   13.205(2)
_cell_length_c                   14.563(1)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    203.2
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      17.9
_cell_volume                     1571.8(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_diffrn_ambient_temperature      203.2
_diffrn_measurement_device       unknown
_diffrn_measurement_method       ω
_diffrn_orient_matrix_UB_11      -0.07597
_diffrn_orient_matrix_UB_12      -0.02611
_diffrn_orient_matrix_UB_13      -0.06510
_diffrn_orient_matrix_UB_21      0.06971
_diffrn_orient_matrix_UB_22      -0.03432
_diffrn_orient_matrix_UB_23      -0.03410
_diffrn_orient_matrix_UB_31      -0.05530
_diffrn_orient_matrix_UB_32      -0.07344
_diffrn_orient_matrix_UB_33      0.00877
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  0.02166
_diffrn_reflns_limit_h_max       -100
_diffrn_reflns_limit_h_min       100
_diffrn_reflns_limit_k_max       -100
_diffrn_reflns_limit_k_min       100
_diffrn_reflns_limit_l_max       -100
_diffrn_reflns_limit_l_min       100
_diffrn_reflns_number            5770
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -1.91
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue/greencubic
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cubic
_exptl_crystal_F_000             818.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.600
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4243
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.1610
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00006|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                4243
_reflns_number_total             5507
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            ic9713487_12.cif
_cod_data_source_block           '_[(L3)(H2O)3Cu](OTf)2(H2O)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1571.8(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C22 H29 Cu F6 N3 O14 S2 '
_cod_database_code               4323233
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Cu(1) 0.42959(5) 0.20605(4) 0.07930(3) 0.0189(1) 1.000 . Uani d ?
S(1) 0.1505(1) -0.12587(9) -0.29128(8) 0.0285(3) 1.000 . Uani d ?
S(2) 0.7992(1) 0.22822(9) 0.79395(9) 0.0377(4) 1.000 . Uani d ?
F(1) 0.2730(4) -0.1073(3) -0.4382(2) 0.081(1) 1.000 . Uani d ?
F(2) 0.0797(4) -0.0517(3) -0.4311(2) 0.075(1) 1.000 . Uani d ?
F(3) 0.0413(4) -0.2293(3) -0.4814(2) 0.075(1) 1.000 . Uani d ?
F(4) 0.5868(7) 0.1123(4) 0.6319(4) 0.199(3) 1.000 . Uani d ?
F(5) 0.7917(8) 0.0797(4) 0.6339(3) 0.156(2) 1.000 . Uani d ?
F(6) 0.6288(4) 0.0135(3) 0.7125(3) 0.086(1) 1.000 . Uani d ?
O(1) 0.3473(3) 0.2833(2) 0.2229(2) 0.0192(7) 1.000 . Uani d ?
O(2) 0.5149(4) 0.7590(2) 0.4864(2) 0.0357(9) 1.000 . Uani d ?
O(3) 0.3004(3) 0.2398(2) -0.1087(2) 0.0293(8) 1.000 . Uani d ?
O(4) 0.7721(3) 0.2658(2) 0.0891(2) 0.0289(8) 1.000 . Uani d ?
O(5) 0.2253(3) 0.0764(2) 0.0173(2) 0.0252(8) 1.000 . Uani d ?
O(6) 0.4939(3) 0.1040(2) 0.1372(2) 0.0248(8) 1.000 . Uani d ?
O(7) -0.0087(3) -0.1538(3) -0.2814(2) 0.046(1) 1.000 . Uani d ?
O(8) 0.2511(4) -0.0110(3) -0.2320(2) 0.0449(9) 1.000 . Uani d ?
O(9) 0.2167(4) -0.2104(3) -0.2887(2) 0.051(1) 1.000 . Uani d ?
O(10) 0.6891(5) 0.2386(3) 0.8518(3) 0.086(2) 1.000 . Uani d ?
O(11) 0.8500(5) 0.3179(3) 0.7563(3) 0.074(1) 1.000 . Uani d ?
O(12) 0.9189(5) 0.1993(3) 0.8381(3) 0.085(2) 1.000 . Uani d ?
O(13) 0.4966(3) 0.1141(2) -0.0613(2) 0.0265(8) 1.000 . Uani d ?
O(14) 0.9557(3) 0.0151(2) 0.8726(2) 0.0348(9) 1.000 . Uani d ?
N(1) 0.4683(4) 0.5855(3) 0.3657(2) 0.0231(9) 1.000 . Uani d ?
N(2) 0.3500(3) 0.3249(2) 0.0545(2) 0.0186(9) 1.000 . Uani d ?
N(3) 0.6210(3) 0.3427(3) 0.1698(2) 0.0185(8) 1.000 . Uani d ?
C(1) 0.4216(4) 0.4007(3) 0.2359(3) 0.020(1) 1.000 . Uani d ?
C(2) 0.3991(5) 0.2528(3) 0.3047(3) 0.026(1) 1.000 . Uani d ?
C(3) 0.3764(4) 0.4747(3) 0.3207(3) 0.022(1) 1.000 . Uani d ?
C(4) 0.2394(5) 0.4271(3) 0.3460(3) 0.027(1) 1.000 . Uani d ?
C(5) 0.1968(5) 0.4955(4) 0.4219(3) 0.033(1) 1.000 . Uani d ?
C(6) 0.2890(5) 0.6074(4) 0.4693(3) 0.033(1) 1.000 . Uani d ?
C(7) 0.4240(5) 0.6481(3) 0.4375(3) 0.027(1) 1.000 . Uani d ?
C(8) 0.3579(4) 0.4104(3) 0.1369(3) 0.019(1) 1.000 . Uani d ?
C(9) 0.3194(5) 0.5010(3) 0.1309(3) 0.025(1) 1.000 . Uani d ?
C(10) 0.2721(5) 0.5039(3) 0.0376(3) 0.031(1) 1.000 . Uani d ?
C(11) 0.2634(5) 0.4185(3) -0.0459(3) 0.029(1) 1.000 . Uani d ?
C(12) 0.3031(4) 0.3287(3) -0.0343(3) 0.023(1) 1.000 . Uani d ?
C(13) 0.5979(4) 0.4244(3) 0.2410(3) 0.018(1) 1.000 . Uani d ?
C(14) 0.7206(5) 0.5174(3) 0.3071(3) 0.025(1) 1.000 . Uani d ?
C(15) 0.8728(4) 0.5288(3) 0.2962(3) 0.029(1) 1.000 . Uani d ?
C(16) 0.8971(4) 0.4479(3) 0.2230(3) 0.026(1) 1.000 . Uani d ?
C(17) 0.7681(4) 0.3537(3) 0.1619(3) 0.022(1) 1.000 . Uani d ?
C(18) 0.6612(7) 0.8012(4) 0.4619(4) 0.060(2) 1.000 . Uani d ?
C(19) 0.2713(6) 0.2409(4) -0.2073(3) 0.040(1) 1.000 . Uani d ?
C(20) 0.9221(5) 0.2595(4) 0.0808(3) 0.038(1) 1.000 . Uani d ?
C(21) 0.1360(6) -0.1277(4) -0.4168(4) 0.044(2) 1.000 . Uani d ?
C(22) 0.6908(9) 0.1028(5) 0.6880(4) 0.069(2) 1.000 . Uani d ?
H(1) 0.5096 0.2672 0.3160 0.033 1.000 . Uiso c ?
H(2) 0.3805 0.2957 0.3645 0.033 1.000 . Uiso c ?
H(3) 0.3456 0.1734 0.2923 0.033 1.000 . Uiso c ?
H(4) 0.1744 0.3460 0.3114 0.032 1.000 . Uiso c ?
H(5) 0.1000 0.4619 0.4403 0.040 1.000 . Uiso c ?
H(6) 0.2616 0.6561 0.5224 0.040 1.000 . Uiso c ?
H(7) 0.3266 0.5622 0.1911 0.030 1.000 . Uiso c ?
H(8) 0.2456 0.5679 0.0318 0.038 1.000 . Uiso c ?
H(9) 0.2323 0.4208 -0.1112 0.032 1.000 . Uiso c ?
H(10) 0.7011 0.5726 0.3615 0.029 1.000 . Uiso c ?
H(11) 0.9608 0.5950 0.3399 0.040 1.000 . Uiso c ?
H(12) 1.0014 0.4552 0.2136 0.030 1.000 . Uiso c ?
H(13) 0.7286 0.7614 0.4745 0.074 1.000 . Uiso c ?
H(14) 0.6481 0.7938 0.3933 0.074 1.000 . Uiso c ?
H(15) 0.7177 0.8810 0.5006 0.032 1.000 . Uiso c ?
H(16) 0.3454 0.3038 -0.2144 0.048 1.000 . Uiso c ?
H(17) 0.1679 0.2434 -0.2258 0.048 1.000 . Uiso c ?
H(18) 0.2708 0.1718 -0.2545 0.074 1.000 . Uiso c ?
H(19) 0.9875 0.3254 0.0693 0.032 1.000 . Uiso c ?
H(20) 0.9766 0.2562 0.1395 0.049 1.000 . Uiso c ?
H(21) 0.9114 0.1935 0.0262 0.049 1.000 . Uiso c ?
H(22) 0.1685 0.0471 0.0687 0.032 1.000 . Uiso c ?
H(23) 0.1443 0.0675 -0.0396 0.032 1.000 . Uiso c ?
H(24) 0.4931 0.0349 0.0997 0.032 1.000 . Uiso c ?
H(25) 0.5999 0.1323 0.1871 0.032 1.000 . Uiso c ?
H(26) 0.5667 0.1703 -0.0777 0.032 1.000 . Uiso c ?
H(27) 0.4121 0.0916 -0.1032 0.032 1.000 . Uiso c ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 44 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 58 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 6 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0 28 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
S 0 4 0.110 0.124
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
F 0 12 0.014 0.010
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cu 0 2 0.263 1.266
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Cu(1) O(5) 93.1(1) . . . ?
O(1) Cu(1) O(6) 90.9(1) . . . ?
O(1) Cu(1) O(13) 174.75(9) . . . ?
O(1) Cu(1) N(2) 74.1(1) . . . ?
O(1) Cu(1) N(3) 74.9(1) . . . ?
O(5) Cu(1) O(6) 85.9(1) . . . ?
O(5) Cu(1) O(13) 82.6(1) . . . ?
O(5) Cu(1) N(2) 95.3(1) . . . ?
O(5) Cu(1) N(3) 167.6(1) . . . ?
O(6) Cu(1) O(13) 85.7(1) . . . ?
O(6) Cu(1) N(2) 165.0(1) . . . ?
O(6) Cu(1) N(3) 91.0(1) . . . ?
O(13) Cu(1) N(2) 109.3(1) . . . ?
O(13) Cu(1) N(3) 109.1(1) . . . ?
N(2) Cu(1) N(3) 84.6(1) . . . ?
O(7) S(1) O(8) 113.8(2) . . . ?
O(7) S(1) O(9) 115.1(2) . . . ?
O(7) S(1) C(21) 103.8(2) . . . ?
O(8) S(1) O(9) 114.6(2) . . . ?
O(8) S(1) C(21) 103.7(2) . . . ?
O(9) S(1) C(21) 103.8(3) . . . ?
O(10) S(2) O(11) 113.9(3) . . . ?
O(10) S(2) O(12) 112.8(3) . . . ?
O(10) S(2) C(22) 103.8(3) . . . ?
O(11) S(2) O(12) 115.8(3) . . . ?
O(11) S(2) C(22) 105.6(3) . . . ?
O(12) S(2) C(22) 103.2(3) . . . ?
Cu(1) O(1) C(1) 97.2(2) . . . ?
Cu(1) O(1) C(2) 113.2(2) . . . ?
C(1) O(1) C(2) 114.4(2) . . . ?
C(7) O(2) C(18) 117.5(4) . . . ?
C(12) O(3) C(19) 118.6(4) . . . ?
C(17) O(4) C(20) 117.9(3) . . . ?
Cu(1) O(5) H(22) 114.2 . . . no
Cu(1) O(5) H(23) 126.0 . . . no
H(22) O(5) H(23) 108.8 . . . no
Cu(1) O(6) H(24) 122.9 . . . no
Cu(1) O(6) H(25) 121.6 . . . no
H(24) O(6) H(25) 98.7 . . . no
Cu(1) O(13) H(26) 107.3 . . . no
Cu(1) O(13) H(27) 99.9 . . . no
H(26) O(13) H(27) 105.2 . . . no
C(3) N(1) C(7) 117.5(4) . . . ?
Cu(1) N(2) C(8) 115.6(3) . . . ?
Cu(1) N(2) C(12) 124.9(3) . . . ?
C(8) N(2) C(12) 119.3(4) . . . ?
Cu(1) N(3) C(13) 118.0(2) . . . ?
Cu(1) N(3) C(17) 122.7(2) . . . ?
C(13) N(3) C(17) 119.3(3) . . . ?
O(1) C(1) C(3) 109.7(3) . . . ?
O(1) C(1) C(8) 104.9(2) . . . ?
O(1) C(1) C(13) 107.7(3) . . . ?
C(3) C(1) C(8) 110.6(4) . . . ?
C(3) C(1) C(13) 118.4(3) . . . ?
C(8) C(1) C(13) 104.6(3) . . . ?
O(1) C(2) H(1) 111.0 . . . no
O(1) C(2) H(2) 111.2 . . . no
O(1) C(2) H(3) 111.0 . . . no
H(1) C(2) H(2) 107.7 . . . no
H(1) C(2) H(3) 107.7 . . . no
H(2) C(2) H(3) 108.1 . . . no
N(1) C(3) C(1) 118.9(3) . . . ?
N(1) C(3) C(4) 122.1(4) . . . ?
C(1) C(3) C(4) 118.9(3) . . . ?
C(3) C(4) C(5) 118.7(3) . . . ?
C(3) C(4) H(4) 120.2 . . . no
C(5) C(4) H(4) 121.1 . . . no
C(4) C(5) C(6) 120.2(4) . . . ?
C(4) C(5) H(5) 118.9 . . . no
C(6) C(5) H(5) 120.9 . . . no
C(5) C(6) C(7) 116.9(4) . . . ?
C(5) C(6) H(6) 121.4 . . . no
C(7) C(6) H(6) 121.7 . . . no
O(2) C(7) N(1) 119.5(4) . . . ?
O(2) C(7) C(6) 116.0(4) . . . ?
N(1) C(7) C(6) 124.6(3) . . . ?
N(2) C(8) C(1) 115.0(4) . . . ?
N(2) C(8) C(9) 121.7(4) . . . ?
C(1) C(8) C(9) 123.2(3) . . . ?
C(8) C(9) C(10) 118.2(4) . . . ?
C(8) C(9) H(7) 120.6 . . . no
C(10) C(9) H(7) 121.2 . . . no
C(9) C(10) C(11) 120.8(5) . . . ?
C(9) C(10) H(8) 119.4 . . . no
C(11) C(10) H(8) 119.7 . . . no
C(10) C(11) C(12) 117.9(4) . . . ?
C(10) C(11) H(9) 121.2 . . . no
C(12) C(11) H(9) 120.9 . . . no
O(3) C(12) N(2) 113.3(4) . . . ?
O(3) C(12) C(11) 124.7(4) . . . ?
N(2) C(12) C(11) 122.1(3) . . . ?
N(3) C(13) C(1) 112.2(3) . . . ?
N(3) C(13) C(14) 121.7(4) . . . ?
C(1) C(13) C(14) 126.0(4) . . . ?
C(13) C(14) C(15) 118.1(4) . . . ?
C(13) C(14) H(10) 120.1 . . . no
C(15) C(14) H(10) 121.8 . . . no
C(14) C(15) C(16) 120.5(3) . . . ?
C(14) C(15) H(11) 119.8 . . . no
C(16) C(15) H(11) 119.7 . . . no
C(15) C(16) C(17) 118.1(4) . . . ?
C(15) C(16) H(12) 121.6 . . . no
C(17) C(16) H(12) 120.3 . . . no
O(4) C(17) N(3) 112.3(3) . . . ?
O(4) C(17) C(16) 125.6(4) . . . ?
N(3) C(17) C(16) 122.1(4) . . . ?
O(2) C(18) H(13) 111.8 . . . no
O(2) C(18) H(14) 112.2 . . . no
O(2) C(18) H(15) 111.4 . . . no
H(13) C(18) H(14) 107.3 . . . no
H(13) C(18) H(15) 106.8 . . . no
H(14) C(18) H(15) 107.1 . . . no
O(3) C(19) H(16) 112.4 . . . no
O(3) C(19) H(17) 110.3 . . . no
O(3) C(19) H(18) 110.9 . . . no
H(16) C(19) H(17) 108.1 . . . no
H(16) C(19) H(18) 108.8 . . . no
H(17) C(19) H(18) 106.1 . . . no
O(4) C(20) H(19) 110.9 . . . no
O(4) C(20) H(20) 111.8 . . . no
O(4) C(20) H(21) 111.0 . . . no
H(19) C(20) H(20) 107.5 . . . no
H(19) C(20) H(21) 107.2 . . . no
H(20) C(20) H(21) 108.2 . . . no
S(1) C(21) F(1) 110.9(4) . . . ?
S(1) C(21) F(2) 111.5(4) . . . ?
S(1) C(21) F(3) 110.9(4) . . . ?
F(1) C(21) F(2) 108.8(5) . . . ?
F(1) C(21) F(3) 107.0(4) . . . ?
F(2) C(21) F(3) 107.5(4) . . . ?
S(2) C(22) F(4) 114.7(5) . . . ?
S(2) C(22) F(5) 107.6(4) . . . ?
S(2) C(22) F(6) 112.2(4) . . . ?
F(4) C(22) F(5) 106.2(6) . . . ?
F(4) C(22) F(6) 108.8(6) . . . ?
F(5) C(22) F(6) 106.8(6) . . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu(1) O(1) 2.374(3) . . ?
Cu(1) O(5) 1.994(2) . . ?
Cu(1) O(6) 1.979(3) . . ?
Cu(1) O(13) 2.321(3) . . ?
Cu(1) N(2) 2.030(4) . . ?
Cu(1) N(3) 2.040(2) . . ?
S(1) O(7) 1.441(3) . . ?
S(1) O(8) 1.436(3) . . ?
S(1) O(9) 1.438(4) . . ?
S(1) C(21) 1.809(6) . . ?
S(2) O(10) 1.417(5) . . ?
S(2) O(11) 1.424(5) . . ?
S(2) O(12) 1.420(5) . . ?
S(2) C(22) 1.791(5) . . ?
F(1) C(21) 1.311(7) . . ?
F(2) C(21) 1.319(8) . . ?
F(3) C(21) 1.331(5) . . ?
F(4) C(22) 1.24(1) . . ?
F(5) C(22) 1.35(1) . . ?
F(6) C(22) 1.313(8) . . ?
O(1) C(1) 1.430(5) . . ?
O(1) C(2) 1.438(6) . . ?
O(2) C(7) 1.353(4) . . ?
O(2) C(18) 1.431(7) . . ?
O(3) C(12) 1.334(5) . . ?
O(3) C(19) 1.432(6) . . ?
O(4) C(17) 1.336(5) . . ?
O(4) C(20) 1.436(6) . . ?
O(5) H(22) 1.06 . . no
O(5) H(23) 1.00 . . no
O(6) H(24) 0.91 . . no
O(6) H(25) 1.03 . . no
O(13) H(26) 0.93 . . no
O(13) H(27) 0.84 . . no
N(1) C(3) 1.348(4) . . ?
N(1) C(7) 1.326(6) . . ?
N(2) C(8) 1.360(5) . . ?
N(2) C(12) 1.332(5) . . ?
N(3) C(13) 1.352(5) . . ?
N(3) C(17) 1.349(5) . . ?
C(1) C(3) 1.528(6) . . ?
C(1) C(8) 1.543(6) . . ?
C(1) C(13) 1.553(6) . . ?
C(2) H(1) 0.96 . . no
C(2) H(2) 0.96 . . no
C(2) H(3) 0.96 . . no
C(3) C(4) 1.379(6) . . ?
C(4) C(5) 1.393(6) . . ?
C(4) H(4) 0.98 . . no
C(5) C(6) 1.363(6) . . ?
C(5) H(5) 0.98 . . no
C(6) C(7) 1.394(7) . . ?
C(6) H(6) 0.97 . . no
C(8) C(9) 1.372(7) . . ?
C(9) C(10) 1.388(7) . . ?
C(9) H(7) 0.98 . . no
C(10) C(11) 1.369(6) . . ?
C(10) H(8) 0.97 . . no
C(11) C(12) 1.394(7) . . ?
C(11) H(9) 0.97 . . no
C(13) C(14) 1.374(4) . . ?
C(14) C(15) 1.406(6) . . ?
C(14) H(10) 0.99 . . no
C(15) C(16) 1.367(6) . . ?
C(15) H(11) 0.97 . . no
C(16) C(17) 1.387(4) . . ?
C(16) H(12) 0.97 . . no
C(18) H(13) 0.97 . . no
C(18) H(14) 0.96 . . no
C(18) H(15) 0.97 . . no
C(19) H(16) 0.94 . . no
C(19) H(17) 0.98 . . no
C(19) H(18) 0.97 . . no
C(20) H(19) 0.97 . . no
C(20) H(20) 0.96 . . no
C(20) H(21) 0.96 . . no
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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cu(1) O(1) C(1) C(3) . . . . 174.8(3) no
Cu(1) O(1) C(1) C(8) . . . . 56.0(3) no
Cu(1) O(1) C(1) C(13) . . . . -55.0(3) no
Cu(1) N(2) C(8) C(1) . . . . -1.8(4) no
Cu(1) N(2) C(8) C(9) . . . . 175.0(3) no
Cu(1) N(2) C(12) O(3) . . . . 5.3(4) no
Cu(1) N(2) C(12) C(11) . . . . -173.9(3) no
Cu(1) N(3) C(13) C(1) . . . . -3.5(5) no
Cu(1) N(3) C(13) C(14) . . . . 177.9(4) no
Cu(1) N(3) C(17) O(4) . . . . -0.0(5) no
Cu(1) N(3) C(17) C(16) . . . . 179.1(4) no
F(1) C(21) S(1) O(7) . . . . -177.8(4) no
F(1) C(21) S(1) O(8) . . . . 63.0(4) no
F(1) C(21) S(1) O(9) . . . . -57.1(4) no
F(2) C(21) S(1) O(7) . . . . 60.7(4) no
F(2) C(21) S(1) O(8) . . . . -58.4(4) no
F(2) C(21) S(1) O(9) . . . . -178.6(3) no
F(3) C(21) S(1) O(7) . . . . -59.0(5) no
F(3) C(21) S(1) O(8) . . . . -178.2(4) no
F(3) C(21) S(1) O(9) . . . . 61.7(5) no
F(4) C(22) S(2) O(10) . . . . 68.6(7) no
F(4) C(22) S(2) O(11) . . . . -51.5(7) no
F(4) C(22) S(2) O(12) . . . . -173.6(6) no
F(5) C(22) S(2) O(10) . . . . -173.5(5) no
F(5) C(22) S(2) O(11) . . . . 66.4(6) no
F(5) C(22) S(2) O(12) . . . . -55.7(6) no
F(6) C(22) S(2) O(10) . . . . -56.3(6) no
F(6) C(22) S(2) O(11) . . . . -176.4(5) no
F(6) C(22) S(2) O(12) . . . . 61.5(6) no
O(1) Cu(1) N(2) C(8) . . . . 26.3(2) no
O(1) Cu(1) N(2) C(12) . . . . -158.8(3) no
O(1) Cu(1) N(3) C(13) . . . . -21.3(3) no
O(1) Cu(1) N(3) C(17) . . . . 157.9(4) no
O(1) C(1) C(3) N(1) . . . . 159.1(4) no
O(1) C(1) C(3) C(4) . . . . -23.6(5) no
O(1) C(1) C(8) N(2) . . . . -42.9(4) no
O(1) C(1) C(8) C(9) . . . . 140.3(4) no
O(1) C(1) C(13) N(3) . . . . 45.4(5) no
O(1) C(1) C(13) C(14) . . . . -136.1(4) no
O(2) C(7) N(1) C(3) . . . . 178.3(4) no
O(2) C(7) C(6) C(5) . . . . -179.2(5) no
O(3) C(12) N(2) C(8) . . . . -179.9(3) no
O(3) C(12) C(11) C(10) . . . . -179.9(4) no
O(4) C(17) N(3) C(13) . . . . 179.1(4) no
O(4) C(17) C(16) C(15) . . . . -177.9(5) no
O(5) Cu(1) O(1) C(1) . . . . -141.2(2) no
O(5) Cu(1) O(1) C(2) . . . . 98.3(2) no
O(5) Cu(1) N(2) C(8) . . . . 118.0(3) no
O(5) Cu(1) N(2) C(12) . . . . -67.0(3) no
O(5) Cu(1) N(3) C(13) . . . . -36.5(9) no
O(5) Cu(1) N(3) C(17) . . . . 142.7(6) no
O(6) Cu(1) O(1) C(1) . . . . 132.9(2) no
O(6) Cu(1) O(1) C(2) . . . . 12.3(2) no
O(6) Cu(1) N(2) C(8) . . . . 24.1(5) no
O(6) Cu(1) N(2) C(12) . . . . -161.0(3) no
O(6) Cu(1) N(3) C(13) . . . . -112.0(3) no
O(6) Cu(1) N(3) C(17) . . . . 67.2(4) no
O(13) Cu(1) O(1) C(1) . . . . -177(1) no
O(13) Cu(1) O(1) C(2) . . . . 62(1) no
O(13) Cu(1) N(2) C(8) . . . . -157.9(2) no
O(13) Cu(1) N(2) C(12) . . . . 17.0(3) no
O(13) Cu(1) N(3) C(13) . . . . 162.2(3) no
O(13) Cu(1) N(3) C(17) . . . . -18.6(4) no
N(1) C(3) C(1) C(8) . . . . -85.6(4) no
N(1) C(3) C(1) C(13) . . . . 35.0(6) no
N(1) C(3) C(4) C(5) . . . . -1.4(7) no
N(1) C(7) O(2) C(18) . . . . -4.2(7) no
N(1) C(7) C(6) C(5) . . . . -0.5(8) no
N(2) Cu(1) O(1) C(1) . . . . -46.6(2) no
N(2) Cu(1) O(1) C(2) . . . . -167.1(2) no
N(2) Cu(1) N(3) C(13) . . . . 53.7(3) no
N(2) Cu(1) N(3) C(17) . . . . -127.2(4) no
N(2) C(8) C(1) C(3) . . . . -161.2(3) no
N(2) C(8) C(1) C(13) . . . . 70.2(4) no
N(2) C(8) C(9) C(10) . . . . -0.3(6) no
N(2) C(12) O(3) C(19) . . . . -172.2(3) no
N(2) C(12) C(11) C(10) . . . . -0.7(6) no
N(3) Cu(1) O(1) C(1) . . . . 42.0(2) no
N(3) Cu(1) O(1) C(2) . . . . -78.5(2) no
N(3) Cu(1) N(2) C(8) . . . . -49.5(3) no
N(3) Cu(1) N(2) C(12) . . . . 125.4(3) no
N(3) C(13) C(1) C(3) . . . . 170.6(4) no
N(3) C(13) C(1) C(8) . . . . -65.8(4) no
N(3) C(13) C(14) C(15) . . . . 2.8(7) no
N(3) C(17) O(4) C(20) . . . . -172.2(4) no
N(3) C(17) C(16) C(15) . . . . 3.1(7) no
C(1) C(3) N(1) C(7) . . . . 178.4(4) no
C(1) C(3) C(4) C(5) . . . . -178.6(4) no
C(1) C(8) N(2) C(12) . . . . -177.1(3) no
C(1) C(8) C(9) C(10) . . . . 176.2(4) no
C(1) C(13) N(3) C(17) . . . . 177.2(4) no
C(1) C(13) C(14) C(15) . . . . -175.6(4) no
C(2) O(1) C(1) C(3) . . . . -65.6(4) no
C(2) O(1) C(1) C(8) . . . . 175.6(3) no
C(2) O(1) C(1) C(13) . . . . 64.6(4) no
C(3) N(1) C(7) C(6) . . . . -0.3(7) no
C(3) C(1) C(8) C(9) . . . . 22.0(5) no
C(3) C(1) C(13) C(14) . . . . -11.0(7) no
C(3) C(4) C(5) C(6) . . . . 0.5(8) no
C(4) C(3) N(1) C(7) . . . . 1.3(7) no
C(4) C(3) C(1) C(8) . . . . 91.7(5) no
C(4) C(3) C(1) C(13) . . . . -147.7(4) no
C(4) C(5) C(6) C(7) . . . . 0.4(8) no
C(6) C(7) O(2) C(18) . . . . 174.6(5) no
C(8) N(2) C(12) C(11) . . . . 0.8(5) no
C(8) C(1) C(13) C(14) . . . . 112.7(5) no
C(8) C(9) C(10) C(11) . . . . 0.4(6) no
C(9) C(8) N(2) C(12) . . . . -0.2(5) no
C(9) C(8) C(1) C(13) . . . . -106.5(4) no
C(9) C(10) C(11) C(12) . . . . 0.1(6) no
C(11) C(12) O(3) C(19) . . . . 7.1(6) no
C(13) N(3) C(17) C(16) . . . . -1.7(7) no
C(13) C(14) C(15) C(16) . . . . -1.3(7) no
C(14) C(13) N(3) C(17) . . . . -1.3(7) no
C(14) C(15) C(16) C(17) . . . . -1.5(8) no
C(16) C(17) O(4) C(20) . . . . 8.8(7) no
