#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:58:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179087 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/49/4304908.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_4304908
loop_
_publ_author_name
'Lei Zhou'
'Kenneth M. Nicholas'
_publ_contact_author_address
; 
   Department of Chemistry and Biochemistry 
   University of Oklahoma 
   620 Parrington Oval, room 208 
   Norman, OK  73019-3051  USA 
;
_publ_contact_author_email       knicholas@ou.edu
_publ_contact_author_fax         1(405)3256111
_publ_contact_author_name        'Prof. Kenneth M. Nicholas'
_publ_contact_author_phone       1(405)3253696
_publ_section_title
;
Imidazole Substituent Effects on Oxidative Reactivity of
Tripodal(imid)2(thioether)CuI Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4356
_journal_page_last               4367
_journal_paper_doi               10.1021/ic800007t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C48 H54 Cu2 N8 O4 S2, 2(F6 P)'
_chemical_formula_sum            'C48 H54 Cu2 F12 N8 O4 P2 S2'
_chemical_formula_weight         1288.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.276(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.615(6)
_cell_length_b                   13.416(4)
_cell_length_c                   11.190(3)
_cell_measurement_reflns_used    4662
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.22
_cell_volume                     2725.5(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       'ω 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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10781
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         2786
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0435
_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)+(0.0800P)²+1.4000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                2254
_reflns_number_total             2786
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            ic800007t_si_002.cif
_cod_data_source_block           07045
_cod_database_code               4304908
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.58065(2) 0.5000 0.59918(5) 0.02597(18) Uani 1 2 d S . .
O1 O 0.5000 0.41050(18) 0.5000 0.0291(6) Uani 1 2 d S . .
H1 H 0.5082 0.3738 0.4467 0.035 Uiso 0.50 1 d PR . .
C1 C 0.7555(2) 0.5000 0.6916(4) 0.0221(8) Uani 1 2 d S . .
C2 C 0.72581(15) 0.4068(2) 0.7254(3) 0.0222(6) Uani 1 1 d . A .
N3 N 0.65348(12) 0.39688(18) 0.7011(2) 0.0259(5) Uani 1 1 d . A .
C4 C 0.64765(16) 0.3063(2) 0.7440(3) 0.0311(7) Uani 1 1 d D . .
N5 N 0.71249(13) 0.25960(19) 0.7930(3) 0.0313(6) Uani 1 1 d . A .
H5 H 0.7216 0.1989 0.8268 0.038 Uiso 1 1 calc R . .
C6 C 0.76256(16) 0.3215(2) 0.7825(3) 0.0275(6) Uani 1 1 d . . .
H6 H 0.8128 0.3073 0.8096 0.033 Uiso 1 1 calc R A .
C7 C 0.5822(3) 0.2504(4) 0.7326(5) 0.0255(19) Uani 0.50 1 d PD A 1
C8 C 0.5695(3) 0.2579(4) 0.8440(5) 0.0359(14) Uani 0.50 1 d PD A 1
H8 H 0.6000 0.2998 0.9180 0.043 Uiso 0.50 1 calc PR A 1
C9 C 0.5127(3) 0.2046(4) 0.8478(5) 0.0399(16) Uani 0.50 1 d PD A 1
H9 H 0.5044 0.2103 0.9241 0.048 Uiso 0.50 1 calc PR A 1
C10 C 0.4679(3) 0.1431(4) 0.7402(5) 0.0389(19) Uani 0.50 1 d PD A 1
H10 H 0.4292 0.1065 0.7429 0.047 Uiso 0.50 1 calc PR A 1
C11 C 0.4800(3) 0.1355(4) 0.6285(6) 0.055(2) Uani 0.50 1 d PD A 1
H11 H 0.4494 0.0939 0.5543 0.066 Uiso 0.50 1 calc PR A 1
C12 C 0.5371(3) 0.1886(4) 0.6251(6) 0.052(2) Uani 0.50 1 d PD A 1
H12 H 0.5454 0.1828 0.5487 0.063 Uiso 0.50 1 calc PR A 1
C7' C 0.5832(2) 0.2718(4) 0.7591(6) 0.034(2) Uani 0.50 1 d PD A 2
C8' C 0.5325(3) 0.3323(4) 0.7711(5) 0.0375(15) Uani 0.50 1 d PD A 2
H8' H 0.5384 0.4026 0.7745 0.045 Uiso 0.50 1 calc PR A 2
C9' C 0.4732(3) 0.2907(4) 0.7782(6) 0.0455(17) Uani 0.50 1 d PD A 2
H9' H 0.4383 0.3324 0.7867 0.055 Uiso 0.50 1 calc PR A 2
C10' C 0.4647(3) 0.1886(4) 0.7731(7) 0.046(2) Uani 0.50 1 d PD A 2
H10' H 0.4237 0.1599 0.7772 0.055 Uiso 0.50 1 calc PR A 2
C11' C 0.5156(3) 0.1283(4) 0.7619(6) 0.050(2) Uani 0.50 1 d PD A 2
H11' H 0.5100 0.0580 0.7596 0.060 Uiso 0.50 1 calc PR A 2
C12' C 0.5747(3) 0.1697(4) 0.7540(6) 0.0388(16) Uani 0.50 1 d PD A 2
H12' H 0.6094 0.1280 0.7450 0.047 Uiso 0.50 1 calc PR A 2
O13 O 0.83429(14) 0.5000 0.7663(3) 0.0253(6) Uani 1 2 d S . .
C14 C 0.8671(2) 0.5000 0.9122(4) 0.0326(10) Uani 1 2 d S . .
H14A H 0.9116 0.4586 0.9504 0.049 Uiso 0.50 1 d PR . .
H14B H 0.8319 0.4731 0.9394 0.049 Uiso 0.50 1 d PR . .
H14C H 0.8802 0.5684 0.9461 0.049 Uiso 0.50 1 d PR . .
C15 C 0.7392(3) 0.4919(6) 0.5380(5) 0.0215(11) Uani 0.50 1 d PD . .
C16 C 0.7570(4) 0.3900(5) 0.4995(8) 0.0280(16) Uani 0.50 1 d PD . .
H16A H 0.8078 0.3718 0.5636 0.042 Uiso 0.50 1 d PR . .
H16B H 0.7510 0.3912 0.4072 0.042 Uiso 0.50 1 d PR . .
H16C H 0.7232 0.3409 0.5045 0.042 Uiso 0.50 1 d PR . .
C17 C 0.7826(4) 0.5738(6) 0.5122(8) 0.0283(16) Uani 0.50 1 d PD . .
H17A H 0.7655 0.5783 0.4143 0.043 Uiso 0.50 1 d PR . .
H17B H 0.8345 0.5538 0.5586 0.043 Uiso 0.50 1 d PR . .
H17C H 0.7773 0.6390 0.5463 0.043 Uiso 0.50 1 d PR . .
S18 S 0.63913(6) 0.5000 0.42581(10) 0.0313(3) Uani 1 2 d S . .
C19 C 0.6251(4) 0.3603(5) 0.3947(7) 0.0393(15) Uani 0.50 1 d P B 1
H19A H 0.6446 0.3393 0.3340 0.059 Uiso 0.50 1 d PR B 1
H19B H 0.5724 0.3450 0.3528 0.059 Uiso 0.50 1 d PR B 1
H19C H 0.6511 0.3247 0.4812 0.059 Uiso 0.50 1 d PR B 1
P1 P 0.29101(7) 0.5000 0.91329(11) 0.0329(3) Uani 1 2 d S . .
F1 F 0.25662(11) 0.41504(13) 0.96965(17) 0.0398(5) Uani 1 1 d . . .
F2 F 0.32266(11) 0.41472(14) 0.85573(19) 0.0442(5) Uani 1 1 d . . .
F3 F 0.21570(15) 0.5000 0.7722(2) 0.0476(7) Uani 1 2 d S . .
F4 F 0.36412(15) 0.5000 1.0533(3) 0.0449(7) Uani 1 2 d S . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 77.38(12) 5_666 . ?
O1 Cu1 N3 96.30(9) 5_666 6_565 ?
O1 Cu1 N3 172.56(8) . 6_565 ?
O1 Cu1 N3 172.56(8) 5_666 . ?
O1 Cu1 N3 96.30(9) . . ?
N3 Cu1 N3 89.72(14) 6_565 . ?
O1 Cu1 S18 98.18(3) 5_666 . ?
O1 Cu1 S18 98.18(3) . . ?
N3 Cu1 S18 86.52(7) 6_565 . ?
N3 Cu1 S18 86.52(7) . . ?
O1 Cu1 Cu1 38.69(6) 5_666 5_666 ?
O1 Cu1 Cu1 38.69(6) . 5_666 ?
N3 Cu1 Cu1 134.87(7) 6_565 5_666 ?
N3 Cu1 Cu1 134.87(7) . 5_666 ?
S18 Cu1 Cu1 100.51(4) . 5_666 ?
Cu1 O1 Cu1 102.62(12) 5_666 . ?
Cu1 O1 H1 111.2 5_666 . ?
Cu1 O1 H1 111.2 . . ?
O13 C1 C2 109.5(2) . 6_565 ?
O13 C1 C2 109.5(2) . . ?
C2 C1 C2 111.0(3) 6_565 . ?
O13 C1 C15 103.4(3) . . ?
C2 C1 C15 115.0(3) 6_565 . ?
C2 C1 C15 108.0(3) . . ?
O13 C1 C15 103.4(3) . 6_565 ?
C2 C1 C15 108.0(3) 6_565 6_565 ?
C2 C1 C15 115.0(3) . 6_565 ?
C6 C2 N3 108.7(2) . . ?
C6 C2 C1 127.8(3) . . ?
N3 C2 C1 123.5(2) . . ?
C4 N3 C2 106.8(2) . . ?
C4 N3 Cu1 132.7(2) . . ?
C2 N3 Cu1 120.08(18) . . ?
N3 C4 N5 109.4(3) . . ?
N3 C4 C7' 124.1(3) . . ?
N5 C4 C7' 125.5(3) . . ?
N3 C4 C7 131.2(3) . . ?
N5 C4 C7 119.1(3) . . ?
C4 N5 C6 109.2(2) . . ?
C4 N5 H5 125.4 . . ?
C6 N5 H5 125.4 . . ?
C2 C6 N5 106.0(2) . . ?
C2 C6 H6 127.0 . . ?
N5 C6 H6 127.0 . . ?
C12 C7 C8 119.1(3) . . ?
C12 C7 C4 125.3(4) . . ?
C8 C7 C4 115.5(4) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C8' C7' C12' 120.1(3) . . ?
C8' C7' C4 125.8(4) . . ?
C12' C7' C4 113.9(4) . . ?
C7' C8' C9' 120.1(3) . . ?
C7' C8' H8' 120.0 . . ?
C9' C8' H8' 120.0 . . ?
C10' C9' C8' 119.8(3) . . ?
C10' C9' H9' 120.1 . . ?
C8' C9' H9' 120.1 . . ?
C11' C10' C9' 120.0(3) . . ?
C11' C10' H10' 120.0 . . ?
C9' C10' H10' 120.0 . . ?
C10' C11' C12' 120.2(3) . . ?
C10' C11' H11' 119.9 . . ?
C12' C11' H11' 119.9 . . ?
C7' C12' C11' 119.7(3) . . ?
C7' C12' H12' 120.2 . . ?
C11' C12' H12' 120.2 . . ?
C1 O13 C14 117.1(3) . . ?
O13 C14 H14A 109.5 . . ?
O13 C14 H14B 109.4 . . ?
H14A C14 H14B 109.5 . . ?
O13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 110.4(5) . . ?
C17 C15 C1 116.4(5) 6_565 . ?
C16 C15 C1 114.2(5) . . ?
C17 C15 C1 108.2(5) . . ?
C17 C15 C16 107.3(6) 6_565 6_565 ?
C1 C15 C16 104.2(5) . 6_565 ?
C17 C15 S18 121.5(5) 6_565 . ?
C16 C15 S18 101.6(5) . . ?
C17 C15 S18 113.3(5) . . ?
C1 C15 S18 109.1(3) . . ?
C16 C15 S18 94.4(4) 6_565 . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16A 109.0 6_565 . ?
C15 C16 H16B 110.8 . . ?
C15 C16 H16B 108.2 6_565 . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 108.2 . . ?
C15 C16 H16C 111.2 6_565 . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 110.3 6_565 . ?
C15 C17 H17A 108.8 . . ?
C15 C17 H17B 111.5 6_565 . ?
C15 C17 H17B 107.0 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 106.6 6_565 . ?
C15 C17 H17C 112.6 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 S18 C19 95.2(3) . . ?
C15 S18 C19 101.9(3) 6_565 . ?
C15 S18 Cu1 104.17(15) . . ?
C15 S18 Cu1 104.18(15) 6_565 . ?
C19 S18 Cu1 92.9(2) . . ?
C19 S18 Cu1 92.9(2) 6_565 . ?
S18 C19 H19A 109.5 . . ?
S18 C19 H19B 109.4 . . ?
H19A C19 H19B 109.5 . . ?
S18 C19 H19C 109.6 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F4 P1 F2 91.15(12) . 6_565 ?
F4 P1 F2 91.15(12) . . ?
F2 P1 F2 91.58(15) 6_565 . ?
F4 P1 F3 178.93(15) . . ?
F2 P1 F3 89.60(11) 6_565 . ?
F2 P1 F3 89.60(11) . . ?
F4 P1 F1 90.10(11) . 6_565 ?
F2 P1 F1 89.47(10) 6_565 6_565 ?
F2 P1 F1 178.36(13) . 6_565 ?
F3 P1 F1 89.14(11) . 6_565 ?
F4 P1 F1 90.10(11) . . ?
F2 P1 F1 178.36(13) 6_565 . ?
F2 P1 F1 89.47(10) . . ?
F3 P1 F1 89.14(11) . . ?
F1 P1 F1 89.46(14) 6_565 . ?
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 O1 1.9208(16) 5_666 ?
Cu1 O1 1.9208(16) . ?
Cu1 N3 1.961(2) 6_565 ?
Cu1 N3 1.961(2) . ?
Cu1 S18 2.7263(13) . ?
Cu1 Cu1 2.9985(12) 5_666 ?
O1 Cu1 1.9208(16) 5_666 ?
O1 H1 0.8500 . ?
C1 O13 1.432(4) . ?
C1 C2 1.517(3) 6_565 ?
C1 C2 1.517(3) . ?
C1 C15 1.591(6) . ?
C1 C15 1.591(6) 6_565 ?
C2 C6 1.354(4) . ?
C2 N3 1.389(3) . ?
N3 C4 1.333(4) . ?
C4 N5 1.336(4) . ?
C4 C7' 1.491(4) . ?
C4 C7 1.496(4) . ?
N5 C6 1.373(4) . ?
N5 H5 0.8800 . ?
C6 H6 0.9500 . ?
C7 C12 1.392(4) . ?
C7 C8 1.393(4) . ?
C8 C9 1.390(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C7' C8' 1.378(4) . ?
C7' C12' 1.379(4) . ?
C8' C9' 1.379(4) . ?
C8' H8' 0.9500 . ?
C9' C10' 1.379(4) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.377(4) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.379(4) . ?
C11' H11' 0.9500 . ?
C12' H12' 0.9500 . ?
O13 C14 1.441(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.381(13) 6_565 ?
C15 C16 1.529(5) . ?
C15 C17 1.529(5) . ?
C15 S18 1.841(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9799 . ?
C16 H16C 0.9798 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9801 . ?
S18 C15 1.841(5) 6_565 ?
S18 C19 1.903(6) . ?
S18 C19 1.903(6) 6_565 ?
C19 H19A 0.9799 . ?
C19 H19B 0.9799 . ?
C19 H19C 0.9800 . ?
P1 F4 1.578(3) . ?
P1 F2 1.596(2) 6_565 ?
P1 F2 1.596(2) . ?
P1 F3 1.606(3) . ?
P1 F1 1.6196(19) 6_565 ?
P1 F1 1.6196(19) . ?
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
N5 H5 F1 0.88 2.08 2.919(3) 159.5 8
N5 H5 F2 0.88 2.47 3.100(3) 128.5 8
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
O1 Cu1 O1 Cu1 0.0 5_666 . . 5_666 ?
S18 Cu1 O1 Cu1 -96.61(3) . . . 5_666 ?
O13 C1 C2 C6 -18.4(4) . . . . ?
C2 C1 C2 C6 -139.5(2) 6_565 . . . ?
C15 C1 C2 C6 93.5(4) . . . . ?
C15 C1 C2 C6 97.4(4) 6_565 . . . ?
O13 C1 C2 N3 161.4(2) . . . . ?
C2 C1 C2 N3 40.4(4) 6_565 . . . ?
C15 C1 C2 N3 -86.6(4) . . . . ?
C15 C1 C2 N3 -82.7(4) 6_565 . . . ?
C6 C2 N3 C4 0.2(3) . . . . ?
C1 C2 N3 C4 -179.7(3) . . . . ?
C6 C2 N3 Cu1 -172.70(19) . . . . ?
C1 C2 N3 Cu1 7.4(4) . . . . ?
O1 Cu1 N3 C4 -29.3(3) . . . . ?
N3 Cu1 N3 C4 146.3(2) 6_565 . . . ?
S18 Cu1 N3 C4 -127.1(3) . . . . ?
Cu1 Cu1 N3 C4 -25.8(3) 5_666 . . . ?
O1 Cu1 N3 C2 141.46(19) . . . . ?
N3 Cu1 N3 C2 -42.9(2) 6_565 . . . ?
S18 Cu1 N3 C2 43.6(2) . . . . ?
Cu1 Cu1 N3 C2 144.97(17) 5_666 . . . ?
C2 N3 C4 N5 -0.2(3) . . . . ?
Cu1 N3 C4 N5 171.4(2) . . . . ?
C2 N3 C4 C7' 168.8(4) . . . . ?
Cu1 N3 C4 C7' -19.5(5) . . . . ?
C2 N3 C4 C7 -173.4(4) . . . . ?
Cu1 N3 C4 C7 -1.8(5) . . . . ?
N3 C4 N5 C6 0.2(3) . . . . ?
C7' C4 N5 C6 -168.7(4) . . . . ?
C7 C4 N5 C6 174.3(3) . . . . ?
N3 C2 C6 N5 -0.1(3) . . . . ?
C1 C2 C6 N5 179.8(3) . . . . ?
C4 N5 C6 C2 0.0(3) . . . . ?
N3 C4 C7 C12 88.9(6) . . . . ?
N5 C4 C7 C12 -83.8(5) . . . . ?
C7' C4 C7 C12 158.0(17) . . . . ?
N3 C4 C7 C8 -95.0(5) . . . . ?
N5 C4 C7 C8 92.3(4) . . . . ?
C7' C4 C7 C8 -25.9(12) . . . . ?
C12 C7 C8 C9 -0.1(2) . . . . ?
C4 C7 C8 C9 -176.4(5) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C10 C11 C12 C7 -0.4(6) . . . . ?
C8 C7 C12 C11 0.2(5) . . . . ?
C4 C7 C12 C11 176.2(6) . . . . ?
N3 C4 C7' C8' -20.4(6) . . . . ?
N5 C4 C7' C8' 146.9(4) . . . . ?
C7 C4 C7' C8' -142.2(16) . . . . ?
N3 C4 C7' C12' 156.6(3) . . . . ?
N5 C4 C7' C12' -36.1(6) . . . . ?
C7 C4 C7' C12' 34.8(12) . . . . ?
C12' C7' C8' C9' 0.1(2) . . . . ?
C4 C7' C8' C9' 177.0(6) . . . . ?
C7' C8' C9' C10' -0.1(2) . . . . ?
C8' C9' C10' C11' 0.5(5) . . . . ?
C9' C10' C11' C12' -0.9(6) . . . . ?
C8' C7' C12' C11' -0.5(5) . . . . ?
C4 C7' C12' C11' -177.7(5) . . . . ?
C10' C11' C12' C7' 0.9(6) . . . . ?
C2 C1 O13 C14 61.0(2) 6_565 . . . ?
C2 C1 O13 C14 -61.0(2) . . . . ?
C15 C1 O13 C14 -176.0(3) . . . . ?
C15 C1 O13 C14 176.0(3) 6_565 . . . ?
O13 C1 C15 C17 41.9(6) . . . 6_565 ?
C2 C1 C15 C17 161.3(5) 6_565 . . 6_565 ?
C2 C1 C15 C17 -74.1(6) . . . 6_565 ?
O13 C1 C15 C16 71.1(5) . . . . ?
C2 C1 C15 C16 -169.6(4) 6_565 . . . ?
C2 C1 C15 C16 -45.0(5) . . . . ?
C15 C1 C15 C16 162.0(5) 6_565 . . . ?
O13 C1 C15 C17 -52.3(5) . . . . ?
C2 C1 C15 C17 67.0(5) 6_565 . . . ?
C2 C1 C15 C17 -168.4(5) . . . . ?
O13 C1 C15 C16 -76.0(4) . . . 6_565 ?
C2 C1 C15 C16 43.3(5) 6_565 . . 6_565 ?
C2 C1 C15 C16 167.9(4) . . . 6_565 ?
O13 C1 C15 S18 -176.0(3) . . . . ?
C2 C1 C15 S18 -56.6(5) 6_565 . . . ?
C2 C1 C15 S18 68.0(5) . . . . ?
C17 C15 S18 C19 39.3(6) 6_565 . . . ?
C16 C15 S18 C19 20.5(5) . . . . ?
C17 C15 S18 C19 138.9(5) . . . . ?
C1 C15 S18 C19 -100.5(5) . . . . ?
C16 C15 S18 C19 152.8(4) 6_565 . . . ?
C15 C15 S18 C19 5.2(2) 6_565 . . 6_565 ?
C17 C15 S18 C19 -130.3(6) 6_565 . . 6_565 ?
C16 C15 S18 C19 -149.1(4) . . . 6_565 ?
C17 C15 S18 C19 -30.7(5) . . . 6_565 ?
C1 C15 S18 C19 89.9(5) . . . 6_565 ?
C16 C15 S18 C19 -16.8(4) 6_565 . . 6_565 ?
C15 C15 S18 Cu1 -90.87(7) 6_565 . . . ?
C17 C15 S18 Cu1 133.6(5) 6_565 . . . ?
C16 C15 S18 Cu1 114.8(4) . . . . ?
C17 C15 S18 Cu1 -126.8(4) . . . . ?
C1 C15 S18 Cu1 -6.2(5) . . . . ?
C16 C15 S18 Cu1 -113.0(3) 6_565 . . . ?
O1 Cu1 S18 C15 144.3(3) 5_666 . . . ?
O1 Cu1 S18 C15 -137.3(3) . . . . ?
N3 Cu1 S18 C15 48.5(3) 6_565 . . . ?
N3 Cu1 S18 C15 -41.5(3) . . . . ?
Cu1 Cu1 S18 C15 -176.5(3) 5_666 . . . ?
O1 Cu1 S18 C15 137.3(3) 5_666 . . 6_565 ?
O1 Cu1 S18 C15 -144.3(3) . . . 6_565 ?
N3 Cu1 S18 C15 41.5(3) 6_565 . . 6_565 ?
N3 Cu1 S18 C15 -48.5(3) . . . 6_565 ?
Cu1 Cu1 S18 C15 176.5(3) 5_666 . . 6_565 ?
O1 Cu1 S18 C19 -119.6(2) 5_666 . . . ?
O1 Cu1 S18 C19 -41.3(2) . . . . ?
N3 Cu1 S18 C19 144.6(2) 6_565 . . . ?
N3 Cu1 S18 C19 54.6(2) . . . . ?
Cu1 Cu1 S18 C19 -80.4(2) 5_666 . . . ?
O1 Cu1 S18 C19 41.3(2) 5_666 . . 6_565 ?
O1 Cu1 S18 C19 119.6(2) . . . 6_565 ?
N3 Cu1 S18 C19 -54.6(2) 6_565 . . 6_565 ?
N3 Cu1 S18 C19 -144.5(2) . . . 6_565 ?
Cu1 Cu1 S18 C19 80.4(2) 5_666 . . 6_565 ?
