#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/31/4303173.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_4303173
loop_
_publ_author_name
'Jorge Manzur'
'Hector Mora'
'Andrés Vega'
'Diego Venegas-Yazigi'
'Miguel A. Novak'
'José Ricardo Sabino'
'Verónica Paredes-García'
'Evgenia Spodine'
_publ_section_title
;
Mononuclear and Polynuclear Copper(II) Complexes Derived from
Pyridylalkylaminomethylphenol Polypodal Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8845
_journal_page_last               8855
_journal_paper_doi               10.1021/ic901026x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C21 H23 Cl Cu N3 O S, (P F6), 0.75(H2 O)'
_chemical_formula_sum            'C21 H24.5 Cl Cu F6 N3 O1.75 P S'
_chemical_formula_weight         622.98
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.763(8)
_cell_angle_beta                 108.408(8)
_cell_angle_gamma                99.987(8)
_cell_formula_units_Z            2
_cell_length_a                   9.813(5)
_cell_length_b                   11.233(5)
_cell_length_c                   13.437(6)
_cell_measurement_reflns_used    1964
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.822
_cell_measurement_theta_min      2.267
_cell_volume                     1314.4(11)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 1999)'
_computing_publication_material  'SHELXTL-NT (Bruker, 1999)'
_computing_structure_refinement  'SHELXTL-NT (Bruker, 1999)'
_computing_structure_solution    'SHELXTL-NT (Bruker, 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8260
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.8965
_exptl_absorpt_correction_T_min  0.6504
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'SADABS (Bruker 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polyhedron
_exptl_crystal_F_000             637
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         4661
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0787
_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)+(0.0986P)²+0.5584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.2052
_reflns_number_gt                3216
_reflns_number_total             4661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901026x_si_002_2.cif
_cod_data_source_block           '[CuHSL1]ClPF6_0.75_(H2O)_(2)'
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1314.5(11)
_cod_original_sg_symbol_Hall     '- P1'
_cod_database_code               4303173
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 0.98134(8) 0.85312(7) 0.89319(6) 0.0484(3) Uani 1 1 d . . .
Cl1 Cl 1.1953(2) 0.97768(17) 1.02808(14) 0.0683(5) Uani 1 1 d . . .
N1 N 0.9310(6) 0.7380(5) 0.9757(4) 0.0530(13) Uani 1 1 d . . .
C1 C 0.6928(7) 0.7022(7) 0.8339(5) 0.0622(18) Uani 1 1 d . . .
H1A H 0.6103 0.6286 0.7855 0.075 Uiso 1 1 calc R . .
H1B H 0.6524 0.7709 0.8599 0.075 Uiso 1 1 calc R . .
C2 C 0.7885(8) 0.6702(6) 0.9300(5) 0.0581(17) Uani 1 1 d . . .
C3 C 0.7350(10) 0.5797(7) 0.9720(6) 0.077(2) Uani 1 1 d . . .
H3 H 0.6354 0.5328 0.9404 0.092 Uiso 1 1 calc R . .
C4 C 0.8330(12) 0.5607(8) 1.0620(7) 0.087(3) Uani 1 1 d . . .
H4 H 0.8005 0.4998 1.0919 0.104 Uiso 1 1 calc R . .
C5 C 0.9763(11) 0.6309(8) 1.1067(6) 0.081(2) Uani 1 1 d . . .
H5 H 1.0430 0.6199 1.1684 0.097 Uiso 1 1 calc R . .
C6 C 1.0222(9) 0.7172(7) 1.0612(5) 0.0654(19) Uani 1 1 d . . .
H6 H 1.1219 0.7636 1.0914 0.078 Uiso 1 1 calc R . .
N2 N 0.7860(5) 0.7411(5) 0.7731(4) 0.0513(13) Uani 1 1 d . . .
C10 C 0.8018(7) 0.6236(6) 0.7026(5) 0.0554(16) Uani 1 1 d . . .
H10A H 0.7032 0.5720 0.6514 0.067 Uiso 1 1 calc R . .
H10B H 0.8431 0.5750 0.7496 0.067 Uiso 1 1 calc R . .
C11 C 0.8967(8) 0.6452(5) 0.6383(5) 0.0532(16) Uani 1 1 d . . .
C12 C 0.8348(8) 0.6180(6) 0.5249(5) 0.0584(17) Uani 1 1 d . . .
H12 H 0.7317 0.5879 0.4893 0.070 Uiso 1 1 calc R . .
C13 C 0.9208(10) 0.6339(6) 0.4625(6) 0.066(2) Uani 1 1 d . . .
C14 C 1.0700(10) 0.6781(7) 0.5166(7) 0.069(2) Uani 1 1 d . . .
H14 H 1.1296 0.6901 0.4761 0.083 Uiso 1 1 calc R . .
C15 C 1.1373(8) 0.7060(6) 0.6283(7) 0.0650(19) Uani 1 1 d . . .
C16 C 1.0507(8) 0.6901(6) 0.6898(6) 0.0554(16) Uani 1 1 d . . .
O1 O 1.1060(5) 0.7157(4) 0.8021(4) 0.0638(12) Uani 1 1 d . . .
H1 H 1.2027 0.7402 0.8108 0.077 Uiso 1 1 d . . .
C17 C 0.8465(12) 0.5987(8) 0.3390(6) 0.095(3) Uani 1 1 d . . .
H17A H 0.9211 0.6117 0.3076 0.143 Uiso 1 1 calc R . .
H17B H 0.7808 0.6511 0.3212 0.143 Uiso 1 1 calc R . .
H17C H 0.7904 0.5108 0.3094 0.143 Uiso 1 1 calc R . .
S1 S 1.3321(3) 0.7638(3) 0.6989(3) 0.1103(9) Uani 1 1 d . . .
C18 C 1.3740(13) 0.9101(10) 0.6702(13) 0.171(6) Uani 1 1 d . . .
H18A H 1.3608 0.8925 0.5937 0.256 Uiso 1 1 calc R . .
H18B H 1.4754 0.9570 0.7155 0.256 Uiso 1 1 calc R . .
H18C H 1.3082 0.9594 0.6858 0.256 Uiso 1 1 calc R . .
N3 N 0.9809(6) 0.9469(4) 0.7868(4) 0.0501(12) Uani 1 1 d . . .
C20 C 0.7280(7) 0.8209(6) 0.7076(5) 0.0562(16) Uani 1 1 d . . .
H20A H 0.6704 0.8672 0.7409 0.067 Uiso 1 1 calc R . .
H20B H 0.6621 0.7673 0.6338 0.067 Uiso 1 1 calc R . .
C21 C 0.8495(7) 0.9123(6) 0.7005(5) 0.0531(16) Uani 1 1 d . . .
C22 C 0.8320(9) 0.9655(7) 0.6178(6) 0.070(2) Uani 1 1 d . . .
H22 H 0.7410 0.9416 0.5589 0.084 Uiso 1 1 calc R . .
C23 C 0.9512(11) 1.0556(7) 0.6225(7) 0.079(2) Uani 1 1 d . . .
H23 H 0.9407 1.0949 0.5679 0.095 Uiso 1 1 calc R . .
C24 C 1.0846(10) 1.0861(7) 0.7083(7) 0.077(2) Uani 1 1 d . . .
H24 H 1.1672 1.1442 0.7115 0.092 Uiso 1 1 calc R . .
C25 C 1.0952(8) 1.0304(6) 0.7892(6) 0.0619(18) Uani 1 1 d . . .
H25 H 1.1860 1.0520 0.8479 0.074 Uiso 1 1 calc R . .
P1A P 0.5711(13) 0.2565(10) 0.6616(8) 0.073(3) Uani 0.52 1 d PD A 1
F1A F 0.7227(19) 0.306(2) 0.6539(13) 0.113(7) Uani 0.52 1 d PD A 1
F2A F 0.422(3) 0.198(4) 0.668(4) 0.143(12) Uani 0.52 1 d PD A 1
F3A F 0.545(2) 0.1310(12) 0.5748(18) 0.139(6) Uani 0.52 1 d PD A 1
F4A F 0.629(2) 0.199(3) 0.753(2) 0.142(9) Uani 0.52 1 d PD A 1
F5A F 0.610(4) 0.3806(15) 0.7541(18) 0.151(9) Uani 0.52 1 d PD A 1
F6A F 0.511(3) 0.329(2) 0.584(2) 0.154(11) Uani 0.52 1 d PD A 1
P1B P 0.5615(19) 0.2644(12) 0.6764(12) 0.111(6) Uani 0.48 1 d PD B 2
F1B F 0.722(2) 0.343(3) 0.710(3) 0.203(15) Uani 0.48 1 d PD B 2
F2B F 0.395(3) 0.204(4) 0.644(4) 0.138(14) Uani 0.48 1 d PD B 2
F5B F 0.518(2) 0.3872(16) 0.707(3) 0.193(15) Uani 0.48 1 d PD B 2
F4B F 0.603(7) 0.286(5) 0.7998(16) 0.39(3) Uani 0.48 1 d PD B 2
F3B F 0.628(3) 0.153(2) 0.686(4) 0.23(2) Uani 0.48 1 d PD B 2
F6B F 0.512(4) 0.258(6) 0.5551(17) 0.25(2) Uani 0.48 1 d PD B 2
O100 O 0.4207(19) 0.7761(14) 0.9986(11) 0.218(7) Uani 0.75 1 d P . .
H100 H 0.3295 0.7262 0.9774 0.262 Uiso 0.75 1 d . . .
H101 H 0.4901 0.7789 1.0584 0.262 Uiso 0.75 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'
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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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
N3 Cu1 N1 166.1(2) . . ?
N3 Cu1 N2 83.5(2) . . ?
N1 Cu1 N2 82.8(2) . . ?
N3 Cu1 Cl1 97.01(16) . . ?
N1 Cu1 Cl1 96.58(16) . . ?
N2 Cu1 Cl1 178.99(15) . . ?
N1 Cu1 O1 94.8(2) . . ?
N2 Cu1 O1 87.3(2) . . ?
N3 Cu1 O1 87.1(2) . . ?
O1 Cu1 Cl1 93.74(13) . . ?
C6 N1 C2 119.5(6) . . ?
C6 N1 Cu1 127.6(5) . . ?
C2 N1 Cu1 112.7(4) . . ?
N2 C1 C2 108.4(5) . . ?
N2 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N2 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N1 C2 C3 121.0(7) . . ?
N1 C2 C1 115.5(6) . . ?
C3 C2 C1 123.4(7) . . ?
C2 C3 C4 118.1(8) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 119.5(8) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 119.5(7) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
N1 C6 C5 122.3(8) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C20 N2 C1 113.5(5) . . ?
C20 N2 C10 111.3(5) . . ?
C1 N2 C10 108.2(5) . . ?
C20 N2 Cu1 105.9(4) . . ?
C1 N2 Cu1 104.3(4) . . ?
C10 N2 Cu1 113.4(4) . . ?
N2 C10 C11 115.5(5) . . ?
N2 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
N2 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C16 C11 C12 117.9(6) . . ?
C16 C11 C10 121.0(6) . . ?
C12 C11 C10 121.1(6) . . ?
C13 C12 C11 122.3(7) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C14 C13 C12 117.4(7) . . ?
C14 C13 C17 123.1(7) . . ?
C12 C13 C17 119.6(8) . . ?
C13 C14 C15 122.9(7) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C16 119.4(7) . . ?
C14 C15 S1 122.8(6) . . ?
C16 C15 S1 117.8(6) . . ?
O1 C16 C11 115.5(6) . . ?
O1 C16 C15 124.4(7) . . ?
C11 C16 C15 120.1(7) . . ?
C16 O1 H1 95.5 . . ?
C16 O1 Cu1 112.2(4) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 S1 C18 102.7(5) . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C25 N3 C21 119.5(6) . . ?
C25 N3 Cu1 126.7(5) . . ?
C21 N3 Cu1 113.6(4) . . ?
N2 C20 C21 111.5(5) . . ?
N2 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
N2 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N3 C21 C22 121.0(6) . . ?
N3 C21 C20 115.0(6) . . ?
C22 C21 C20 123.9(6) . . ?
C21 C22 C23 119.1(8) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 119.1(7) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 119.1(7) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N3 C25 C24 122.1(7) . . ?
N3 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
F4A P1A F6A 171.5(17) . . ?
F4A P1A F3A 90.4(15) . . ?
F6A P1A F3A 97.7(12) . . ?
F4A P1A F5A 86.0(16) . . ?
F6A P1A F5A 86.0(15) . . ?
F3A P1A F5A 175.0(17) . . ?
F4A P1A F2A 81(2) . . ?
F6A P1A F2A 97(2) . . ?
F3A P1A F2A 87.1(19) . . ?
F5A P1A F2A 96(2) . . ?
F4A P1A F1A 96.5(13) . . ?
F6A P1A F1A 85.8(18) . . ?
F3A P1A F1A 89.8(12) . . ?
F5A P1A F1A 87.1(11) . . ?
F2A P1A F1A 176(2) . . ?
F5B P1B F3B 162(2) . . ?
F5B P1B F4B 81(2) . . ?
F3B P1B F4B 81.0(19) . . ?
F5B P1B F1B 88.8(16) . . ?
F3B P1B F1B 86.1(18) . . ?
F4B P1B F1B 85(3) . . ?
F5B P1B F2B 83(2) . . ?
F3B P1B F2B 102(2) . . ?
F4B P1B F2B 95(3) . . ?
F1B P1B F2B 172(2) . . ?
F5B P1B F6B 92(2) . . ?
F3B P1B F6B 107(2) . . ?
F4B P1B F6B 172(3) . . ?
F1B P1B F6B 96(2) . . ?
F2B P1B F6B 83(2) . . ?
H100 O100 H101 120.4 . . ?
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 N3 1.967(5) . ?
Cu1 N1 1.988(5) . ?
Cu1 N2 2.026(5) . ?
Cu1 O1 2.466(5) . ?
Cu1 Cl1 2.241(2) . ?
Cu1 S1 5.030(1) . ?
N1 C6 1.314(8) . ?
N1 C2 1.333(8) . ?
C1 N2 1.483(8) . ?
C1 C2 1.500(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.380(9) . ?
C3 C4 1.376(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.348(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.350(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
N2 C20 1.462(8) . ?
N2 C10 1.494(7) . ?
C10 C11 1.484(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.388(9) . ?
C11 C12 1.384(8) . ?
C12 C13 1.383(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.350(11) . ?
C13 C17 1.505(10) . ?
C14 C15 1.366(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(9) . ?
C15 S1 1.763(8) . ?
C16 O1 1.371(8) . ?
O1 H1 0.903 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
S1 C18 1.786(11) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
N3 C25 1.319(8) . ?
N3 C21 1.351(8) . ?
C20 C21 1.475(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.361(9) . ?
C22 C23 1.381(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.365(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.363(10) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
P1A F4A 1.515(9) . ?
P1A F6A 1.513(9) . ?
P1A F3A 1.523(9) . ?
P1A F5A 1.525(8) . ?
P1A F2A 1.534(9) . ?
P1A F1A 1.541(9) . ?
P1B F5B 1.517(10) . ?
P1B F3B 1.522(10) . ?
P1B F4B 1.524(10) . ?
P1B F1B 1.530(10) . ?
P1B F2B 1.534(10) . ?
P1B F6B 1.524(10) . ?
O100 H100 0.886(17) . ?
O100 H101 0.863(16) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cu1 N1 C6 171.1(7) . . . . ?
N2 Cu1 N1 C6 159.2(6) . . . . ?
Cl1 Cu1 N1 C6 -21.7(6) . . . . ?
N3 Cu1 N1 C2 -3.8(11) . . . . ?
N2 Cu1 N1 C2 -15.7(4) . . . . ?
Cl1 Cu1 N1 C2 163.5(4) . . . . ?
C6 N1 C2 C3 0.9(10) . . . . ?
Cu1 N1 C2 C3 176.2(5) . . . . ?
C6 N1 C2 C1 179.2(6) . . . . ?
Cu1 N1 C2 C1 -5.5(7) . . . . ?
N2 C1 C2 N1 33.0(8) . . . . ?
N2 C1 C2 C3 -148.8(6) . . . . ?
N1 C2 C3 C4 -0.5(11) . . . . ?
C1 C2 C3 C4 -178.6(7) . . . . ?
C2 C3 C4 C5 0.6(12) . . . . ?
C3 C4 C5 C6 -1.2(13) . . . . ?
C2 N1 C6 C5 -1.5(10) . . . . ?
Cu1 N1 C6 C5 -176.1(5) . . . . ?
C4 C5 C6 N1 1.7(12) . . . . ?
C2 C1 N2 C20 -156.9(5) . . . . ?
C2 C1 N2 C10 79.0(6) . . . . ?
C2 C1 N2 Cu1 -42.0(6) . . . . ?
N3 Cu1 N2 C20 -25.1(4) . . . . ?
N1 Cu1 N2 C20 152.1(4) . . . . ?
N3 Cu1 N2 C1 -145.2(4) . . . . ?
N1 Cu1 N2 C1 31.9(4) . . . . ?
N3 Cu1 N2 C10 97.3(4) . . . . ?
N1 Cu1 N2 C10 -85.6(4) . . . . ?
C20 N2 C10 C11 56.6(7) . . . . ?
C1 N2 C10 C11 -178.0(6) . . . . ?
Cu1 N2 C10 C11 -62.8(6) . . . . ?
N2 C10 C11 C16 73.2(8) . . . . ?
N2 C10 C11 C12 -108.6(6) . . . . ?
C16 C11 C12 C13 0.0(9) . . . . ?
C10 C11 C12 C13 -178.2(6) . . . . ?
C11 C12 C13 C14 -0.2(9) . . . . ?
C11 C12 C13 C17 178.2(6) . . . . ?
C12 C13 C14 C15 0.5(10) . . . . ?
C17 C13 C14 C15 -177.8(6) . . . . ?
C13 C14 C15 C16 -0.7(10) . . . . ?
C13 C14 C15 S1 180.0(5) . . . . ?
C12 C11 C16 O1 179.9(5) . . . . ?
C10 C11 C16 O1 -1.8(8) . . . . ?
C12 C11 C16 C15 -0.2(9) . . . . ?
C10 C11 C16 C15 178.1(6) . . . . ?
C14 C15 C16 O1 -179.6(6) . . . . ?
S1 C15 C16 O1 -0.3(9) . . . . ?
C14 C15 C16 C11 0.5(9) . . . . ?
S1 C15 C16 C11 179.8(5) . . . . ?
C14 C15 S1 C18 61.1(8) . . . . ?
C16 C15 S1 C18 -118.3(7) . . . . ?
N1 Cu1 N3 C25 -175.9(7) . . . . ?
N2 Cu1 N3 C25 -164.0(5) . . . . ?
Cl1 Cu1 N3 C25 16.8(5) . . . . ?
N1 Cu1 N3 C21 -0.4(11) . . . . ?
N2 Cu1 N3 C21 11.5(4) . . . . ?
Cl1 Cu1 N3 C21 -167.6(4) . . . . ?
C1 N2 C20 C21 148.3(5) . . . . ?
C10 N2 C20 C21 -89.3(6) . . . . ?
Cu1 N2 C20 C21 34.4(6) . . . . ?
C25 N3 C21 C22 -2.2(9) . . . . ?
Cu1 N3 C21 C22 -178.1(5) . . . . ?
C25 N3 C21 C20 -178.4(6) . . . . ?
Cu1 N3 C21 C20 5.7(7) . . . . ?
N2 C20 C21 N3 -27.8(7) . . . . ?
N2 C20 C21 C22 156.1(6) . . . . ?
N3 C21 C22 C23 0.4(10) . . . . ?
C20 C21 C22 C23 176.3(6) . . . . ?
C21 C22 C23 C24 1.9(11) . . . . ?
C22 C23 C24 C25 -2.4(12) . . . . ?
C21 N3 C25 C24 1.7(10) . . . . ?
Cu1 N3 C25 C24 177.0(5) . . . . ?
C23 C24 C25 N3 0.6(11) . . . . ?
