#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:37:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179069 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/31/4303174.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_4303174
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, (P F6), (C H3 OH)'
_chemical_formula_sum            'C22 H27 Cl Cu F6 N3 O2 P'
_chemical_formula_weight         609.43
_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                103.169(2)
_cell_angle_beta                 109.726(2)
_cell_angle_gamma                109.018(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2321(15)
_cell_length_b                   12.555(2)
_cell_length_c                   13.499(2)
_cell_measurement_reflns_used    2883
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.542
_cell_measurement_theta_min      2.401
_cell_volume                     1288.2(4)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8070
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'SADABS (Bruker 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0409
_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)+(0.0658P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                3718
_reflns_number_total             4522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901026x_si_002_3.cif
_cod_data_source_block           '[CuHL2]ClPF6(CH3OH)'
_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_database_code               4303174
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 1.00390(4) 0.47856(3) 0.35428(3) 0.04219(14) Uani 1 1 d . . .
Cl1 Cl 0.84922(10) 0.55284(7) 0.42811(6) 0.0539(2) Uani 1 1 d . . .
N1 N 1.2179(3) 0.6363(2) 0.43664(19) 0.0441(5) Uani 1 1 d . . .
C1 C 1.3280(3) 0.4976(3) 0.3801(2) 0.0477(7) Uani 1 1 d . . .
H1A H 1.4120 0.4987 0.3519 0.057 Uiso 1 1 calc R . .
H1B H 1.3419 0.4594 0.4353 0.057 Uiso 1 1 calc R . .
C2 C 1.3573(4) 0.6257(3) 0.4361(2) 0.0462(7) Uani 1 1 d . . .
C3 C 1.5135(4) 0.7252(3) 0.4854(3) 0.0642(9) Uani 1 1 d . . .
H3 H 1.6085 0.7165 0.4826 0.077 Uiso 1 1 calc R . .
C4 C 1.5282(5) 0.8385(3) 0.5392(3) 0.0726(10) Uani 1 1 d . . .
H4 H 1.6335 0.9068 0.5750 0.087 Uiso 1 1 calc R . .
C5 C 1.3854(5) 0.8481(3) 0.5388(3) 0.0690(10) Uani 1 1 d . . .
H5 H 1.3924 0.9237 0.5738 0.083 Uiso 1 1 calc R . .
C6 C 1.2324(4) 0.7471(3) 0.4872(3) 0.0543(8) Uani 1 1 d . . .
H6 H 1.1356 0.7551 0.4869 0.065 Uiso 1 1 calc R . .
N2 N 1.1533(3) 0.42644(19) 0.28452(18) 0.0392(5) Uani 1 1 d . . .
C10 C 1.1507(4) 0.4663(3) 0.1873(2) 0.0464(7) Uani 1 1 d . . .
H10A H 1.1976 0.5545 0.2152 0.056 Uiso 1 1 calc R . .
H10B H 1.2242 0.4430 0.1594 0.056 Uiso 1 1 calc R . .
C11 C 0.9749(4) 0.4132(3) 0.0901(2) 0.0467(7) Uani 1 1 d . . .
C12 C 0.9243(4) 0.3225(3) -0.0121(3) 0.0539(8) Uani 1 1 d . . .
H12 H 0.9996 0.2903 -0.0190 0.065 Uiso 1 1 calc R . .
C13 C 0.7669(4) 0.2780(3) -0.1037(3) 0.0607(8) Uani 1 1 d . . .
C14 C 0.6594(4) 0.3275(4) -0.0907(3) 0.0712(10) Uani 1 1 d . . .
H14 H 0.5527 0.2993 -0.1517 0.085 Uiso 1 1 calc R . .
C15 C 0.7026(4) 0.4175(4) 0.0091(3) 0.0666(9) Uani 1 1 d . . .
H15 H 0.6259 0.4485 0.0153 0.080 Uiso 1 1 calc R . .
C16 C 0.8623(4) 0.4611(3) 0.1001(3) 0.0544(8) Uani 1 1 d . . .
O1 O 0.9157(3) 0.5484(2) 0.20258(19) 0.0608(6) Uani 1 1 d . . .
H1 H 0.8438 0.5886 0.1941 0.109(14) Uiso 1 1 d . . .
C17 C 0.7176(5) 0.1821(3) -0.2142(3) 0.0855(12) Uani 1 1 d . . .
H17A H 0.5957 0.1455 -0.2592 0.128 Uiso 1 1 calc R . .
H17B H 0.7524 0.1209 -0.1994 0.128 Uiso 1 1 calc R . .
H17C H 0.7732 0.2186 -0.2547 0.128 Uiso 1 1 calc R . .
N3 N 0.8132(3) 0.3111(2) 0.2704(2) 0.0453(6) Uani 1 1 d . . .
C20 C 1.1140(4) 0.2948(2) 0.2482(2) 0.0483(7) Uani 1 1 d . . .
H20A H 1.2202 0.2873 0.2649 0.058 Uiso 1 1 calc R . .
H20B H 1.0434 0.2555 0.1665 0.058 Uiso 1 1 calc R . .
C21 C 1.0225(4) 0.2296(3) 0.3060(2) 0.0495(7) Uani 1 1 d . . .
H21A H 1.0255 0.1514 0.2946 0.059 Uiso 1 1 calc R . .
H21B H 1.0801 0.2773 0.3871 0.059 Uiso 1 1 calc R . .
C22 C 0.8406(4) 0.2111(3) 0.2584(2) 0.0476(7) Uani 1 1 d . . .
C23 C 0.7053(5) 0.0964(3) 0.1982(3) 0.0659(9) Uani 1 1 d . . .
H23 H 0.7261 0.0281 0.1916 0.079 Uiso 1 1 calc R . .
C24 C 0.5431(5) 0.0824(3) 0.1488(3) 0.0757(11) Uani 1 1 d . . .
H24 H 0.4521 0.0050 0.1079 0.091 Uiso 1 1 calc R . .
C25 C 0.5141(5) 0.1838(4) 0.1596(3) 0.0787(11) Uani 1 1 d . . .
H25 H 0.4034 0.1765 0.1262 0.094 Uiso 1 1 calc R . .
C26 C 0.6514(4) 0.2962(3) 0.2207(3) 0.0610(8) Uani 1 1 d . . .
H26 H 0.6317 0.3650 0.2282 0.073 Uiso 1 1 calc R . .
P1 P 0.0000 0.0000 0.5000 0.0710(4) Uani 1 2 d S . .
F1 F 0.1140(3) 0.13483(17) 1.01745(19) 0.0788(6) Uani 1 1 d . . .
F2 F -0.1037(3) -0.0335(2) 0.86911(17) 0.0875(6) Uani 1 1 d . . .
F3 F 0.1329(3) -0.04280(18) 0.97675(19) 0.0848(7) Uani 1 1 d . . .
P2 P 0.0000 0.0000 1.0000 0.0534(3) Uani 1 2 d S . .
F4 F 0.1500(4) -0.0033(3) 0.5929(3) 0.1541(13) Uani 1 1 d . . .
F5 F 0.0770(4) -0.0205(3) 0.4150(3) 0.1371(11) Uani 1 1 d . . .
F6 F 0.1072(5) 0.1417(2) 0.5438(3) 0.1426(12) Uani 1 1 d . . .
O100 O 0.7529(4) 0.6863(3) 0.2145(2) 0.0899(8) Uani 1 1 d . . .
H100 H 0.7641 0.7244 0.2768 0.135 Uiso 1 1 calc R . .
C100 C 0.7912(6) 0.7664(5) 0.1590(5) 0.1071(15) Uani 1 1 d . . .
H10C H 0.7287 0.8142 0.1608 0.161 Uiso 1 1 calc R . .
H10D H 0.7590 0.7202 0.0815 0.161 Uiso 1 1 calc R . .
H10E H 0.9118 0.8193 0.1971 0.161 Uiso 1 1 calc R . .
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'
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'
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'
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 171.88(9) . . ?
N3 Cu1 N2 90.95(9) . . ?
N1 Cu1 N2 81.62(9) . . ?
N3 Cu1 Cl1 93.18(7) . . ?
N1 Cu1 Cl1 94.45(7) . . ?
N2 Cu1 Cl1 174.52(6) . . ?
N3 Cu1 O1 95.13(9) . . ?
N1 Cu1 O1 87.80(9) . . ?
N2 Cu1 O1 87.27(8) . . ?
Cl1 Cu1 O1 88.78(6) . . ?
C2 N1 C6 118.9(2) . . ?
C2 N1 Cu1 113.81(18) . . ?
C6 N1 Cu1 127.3(2) . . ?
N2 C1 C2 110.2(2) . . ?
N2 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N2 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C3 121.5(3) . . ?
N1 C2 C1 114.6(2) . . ?
C3 C2 C1 123.9(3) . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
N1 C6 C5 121.6(3) . . ?
N1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C1 N2 C20 108.7(2) . . ?
C1 N2 C10 108.2(2) . . ?
C20 N2 C10 109.1(2) . . ?
C1 N2 Cu1 102.34(16) . . ?
C20 N2 Cu1 116.46(17) . . ?
C10 N2 Cu1 111.55(16) . . ?
C11 C10 N2 113.7(2) . . ?
C11 C10 H10A 108.8 . . ?
N2 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
N2 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C16 118.5(3) . . ?
C12 C11 C10 122.3(3) . . ?
C16 C11 C10 119.1(3) . . ?
C13 C12 C11 122.6(3) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C14 C13 C12 117.2(3) . . ?
C14 C13 C17 121.4(3) . . ?
C12 C13 C17 121.4(3) . . ?
C13 C14 C15 122.7(3) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C16 119.0(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
O1 C16 C11 116.6(3) . . ?
O1 C16 C15 123.4(3) . . ?
C11 C16 C15 120.0(3) . . ?
C16 O1 Cu1 110.90(17) . . ?
C16 O1 H1 109.0 . . ?
Cu1 O1 H1 124.99 . . ?
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 . . ?
C26 N3 C22 118.2(3) . . ?
C26 N3 Cu1 119.5(2) . . ?
C22 N3 Cu1 122.30(19) . . ?
N2 C20 C21 113.1(2) . . ?
N2 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
N2 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 110.2(2) . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
N3 C22 C23 120.7(3) . . ?
N3 C22 C21 117.4(2) . . ?
C23 C22 C21 121.8(3) . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.1(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 118.7(3) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
N3 C26 C25 122.7(3) . . ?
N3 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
F4 P1 F4 180.0(2) 2_556 . ?
F4 P1 F5 89.52(18) 2_556 . ?
F4 P1 F5 90.48(18) . . ?
F4 P1 F5 90.48(18) 2_556 2_556 ?
F4 P1 F5 89.52(18) . 2_556 ?
F5 P1 F5 180.000(1) . 2_556 ?
F4 P1 F6 91.22(19) 2_556 . ?
F4 P1 F6 88.78(19) . . ?
F5 P1 F6 90.45(17) . . ?
F5 P1 F6 89.55(17) 2_556 . ?
F4 P1 F6 88.78(19) 2_556 2_556 ?
F4 P1 F6 91.22(19) . 2_556 ?
F5 P1 F6 89.55(17) . 2_556 ?
F5 P1 F6 90.45(17) 2_556 2_556 ?
F6 P1 F6 180.0 . 2_556 ?
F2 P2 F2 180.000(1) . 2_557 ?
F2 P2 F3 90.21(12) . . ?
F2 P2 F3 89.79(12) 2_557 . ?
F2 P2 F3 89.79(12) . 2_557 ?
F2 P2 F3 90.21(12) 2_557 2_557 ?
F3 P2 F3 180.000(2) . 2_557 ?
F2 P2 F1 91.28(12) . . ?
F2 P2 F1 88.72(12) 2_557 . ?
F3 P2 F1 90.49(11) . . ?
F3 P2 F1 89.51(11) 2_557 . ?
F2 P2 F1 88.72(12) . 2_557 ?
F2 P2 F1 91.28(12) 2_557 2_557 ?
F3 P2 F1 89.51(11) . 2_557 ?
F3 P2 F1 90.49(11) 2_557 2_557 ?
F1 P2 F1 180.000(1) . 2_557 ?
C100 O100 H100 109.5 . . ?
O100 C100 H10C 109.5 . . ?
O100 C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?
O100 C100 H10E 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
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 N3 1.990(2) . ?
Cu1 N1 2.006(2) . ?
Cu1 N2 2.098(2) . ?
Cu1 Cl1 2.3038(8) . ?
Cu1 O1 2.405(2) . ?
N1 C2 1.339(4) . ?
N1 C6 1.342(4) . ?
C1 N2 1.481(3) . ?
C1 C2 1.503(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.372(4) . ?
C3 C4 1.380(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.362(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
N2 C20 1.492(3) . ?
N2 C10 1.503(3) . ?
C10 C11 1.502(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.386(4) . ?
C11 C16 1.388(4) . ?
C12 C13 1.377(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(5) . ?
C13 C17 1.499(5) . ?
C14 C15 1.378(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(4) . ?
C15 H15 0.9300 . ?
C16 O1 1.361(4) . ?
O1 H1 0.950 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N3 C26 1.342(4) . ?
N3 C22 1.345(4) . ?
C20 C21 1.509(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.495(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.379(4) . ?
C23 C24 1.349(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.369(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
P1 F4 1.542(3) 2_556 ?
P1 F4 1.542(3) . ?
P1 F5 1.557(3) . ?
P1 F5 1.557(3) 2_556 ?
P1 F6 1.572(3) . ?
P1 F6 1.572(3) 2_556 ?
F1 P2 1.5869(19) . ?
F2 P2 1.572(2) . ?
F3 P2 1.5826(19) . ?
P2 F2 1.572(2) 2_557 ?
P2 F3 1.5826(19) 2_557 ?
P2 F1 1.5869(19) 2_557 ?
O100 C100 1.410(5) . ?
O100 H100 0.8200 . ?
C100 H10C 0.9600 . ?
C100 H10D 0.9600 . ?
C100 H10E 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O100 0.950 1.720 2.648(3) 165 .
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
N2 Cu1 N1 C2 -17.76(19) . . . . ?
Cl1 Cu1 N1 C2 166.08(19) . . . . ?
O1 Cu1 N1 C2 -105.32(19) . . . . ?
N2 Cu1 N1 C6 160.3(2) . . . . ?
Cl1 Cu1 N1 C6 -15.9(2) . . . . ?
O1 Cu1 N1 C6 72.7(2) . . . . ?
C6 N1 C2 C3 -0.3(4) . . . . ?
Cu1 N1 C2 C3 177.9(2) . . . . ?
C6 N1 C2 C1 178.5(2) . . . . ?
Cu1 N1 C2 C1 -3.3(3) . . . . ?
N2 C1 C2 N1 33.4(3) . . . . ?
N2 C1 C2 C3 -147.8(3) . . . . ?
N1 C2 C3 C4 1.6(5) . . . . ?
C1 C2 C3 C4 -177.1(3) . . . . ?
C2 C3 C4 C5 -1.8(5) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C2 N1 C6 C5 -0.8(4) . . . . ?
Cu1 N1 C6 C5 -178.8(2) . . . . ?
C4 C5 C6 N1 0.6(5) . . . . ?
C2 C1 N2 C20 -167.2(2) . . . . ?
C2 C1 N2 C10 74.4(3) . . . . ?
C2 C1 N2 Cu1 -43.4(2) . . . . ?
N3 Cu1 N2 C1 -143.64(17) . . . . ?
N1 Cu1 N2 C1 33.09(17) . . . . ?
O1 Cu1 N2 C1 121.27(17) . . . . ?
N3 Cu1 N2 C20 -25.23(18) . . . . ?
N1 Cu1 N2 C20 151.50(19) . . . . ?
O1 Cu1 N2 C20 -120.32(18) . . . . ?
N3 Cu1 N2 C10 100.86(17) . . . . ?
N1 Cu1 N2 C10 -82.42(17) . . . . ?
O1 Cu1 N2 C10 5.76(17) . . . . ?
C1 N2 C10 C11 -172.4(2) . . . . ?
C20 N2 C10 C11 69.5(3) . . . . ?
Cu1 N2 C10 C11 -60.5(3) . . . . ?
N2 C10 C11 C12 -106.9(3) . . . . ?
N2 C10 C11 C16 76.9(3) . . . . ?
C16 C11 C12 C13 -0.1(4) . . . . ?
C10 C11 C12 C13 -176.3(3) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C11 C12 C13 C17 178.3(3) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C17 C13 C14 C15 -178.6(3) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C12 C11 C16 O1 178.8(3) . . . . ?
C10 C11 C16 O1 -4.9(4) . . . . ?
C12 C11 C16 C15 0.3(4) . . . . ?
C10 C11 C16 C15 176.7(3) . . . . ?
C14 C15 C16 O1 -178.9(3) . . . . ?
C14 C15 C16 C11 -0.6(5) . . . . ?
C11 C16 O1 Cu1 -53.4(3) . . . . ?
C15 C16 O1 Cu1 124.9(3) . . . . ?
N3 Cu1 O1 C16 -41.0(2) . . . . ?
N1 Cu1 O1 C16 131.4(2) . . . . ?
N2 Cu1 O1 C16 49.7(2) . . . . ?
Cl1 Cu1 O1 C16 -134.09(19) . . . . ?
N2 Cu1 N3 C26 -138.0(2) . . . . ?
Cl1 Cu1 N3 C26 38.4(2) . . . . ?
O1 Cu1 N3 C26 -50.7(2) . . . . ?
N2 Cu1 N3 C22 39.9(2) . . . . ?
Cl1 Cu1 N3 C22 -143.7(2) . . . . ?
O1 Cu1 N3 C22 127.3(2) . . . . ?
C1 N2 C20 C21 93.1(3) . . . . ?
C10 N2 C20 C21 -149.1(2) . . . . ?
Cu1 N2 C20 C21 -21.8(3) . . . . ?
N2 C20 C21 C22 73.5(3) . . . . ?
C26 N3 C22 C23 -1.0(4) . . . . ?
Cu1 N3 C22 C23 -179.0(2) . . . . ?
C26 N3 C22 C21 175.0(3) . . . . ?
Cu1 N3 C22 C21 -3.0(3) . . . . ?
C20 C21 C22 N3 -61.4(3) . . . . ?
C20 C21 C22 C23 114.6(3) . . . . ?
N3 C22 C23 C24 0.9(5) . . . . ?
C21 C22 C23 C24 -174.9(3) . . . . ?
C22 C23 C24 C25 -0.3(6) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C22 N3 C26 C25 0.5(5) . . . . ?
Cu1 N3 C26 C25 178.6(3) . . . . ?
C24 C25 C26 N3 0.1(6) . . . . ?
