#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:26:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179721 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/23/7002325.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_7002325
loop_
_publ_author_name
'Mathrubootham, Vaidyanathan'
'Addison, Anthony W.'
'Holman, K. Travis'
'Sinn, Ekkehard'
'Thompson, Laurence K.'
_publ_section_title
;
 A novel copper(II) complex of a tripodal ligand with phenolate-phenol
 interligand, intramolecular hydrogen bonding
;
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              8111
_journal_page_last               8116
_journal_paper_doi               10.1039/b910188h
_journal_year                    2009
_chemical_formula_moiety         'C32 H35 Cu2 N6 O4, Cl O4, C2 H3 N'
_chemical_formula_sum            'C34 H38 Cl Cu2 N7 O8'
_chemical_formula_weight         835.24
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.514(2)
_cell_angle_beta                 101.644(2)
_cell_angle_gamma                99.473(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6923(10)
_cell_length_b                   13.9323(13)
_cell_length_c                   13.9809(13)
_cell_measurement_reflns_used    7655
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.21
_cell_volume                     1764.8(3)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'SMART, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics
'X-SEED, L.Barbour (1999); http://x-seed.net/'
_computing_publication_material  'SHELXL-97-2, G. Sheldrick (1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18616
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.69
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Siemens SMART 1K CCD'
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.8555
_exptl_absorpt_correction_T_min  0.5532
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            'dark blue/green'
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         7661
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0374
_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)+(0.0475P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                5976
_reflns_number_total             7661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910188h.txt
_cod_data_source_block           692208
_cod_database_code               7002325
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 0.25557(3) 0.29737(2) 0.20992(2) 0.02042(9) Uani 1 1 d . . .
Cu2 Cu 0.30166(3) 0.34376(2) 0.48631(2) 0.02030(9) Uani 1 1 d . . .
Cl1 Cl 0.21909(7) 0.65115(6) 0.12913(6) 0.03278(17) Uani 1 1 d D . .
O1A O 0.15472(17) 0.13585(14) 0.19827(14) 0.0231(4) Uani 1 1 d . . .
O2A O 0.15573(17) 0.36845(15) 0.40566(13) 0.0233(4) Uani 1 1 d . . .
N1A N 0.1438(2) 0.35852(16) 0.30343(16) 0.0201(4) Uani 1 1 d . . .
N2A N 0.1005(2) 0.27852(17) 0.08448(17) 0.0221(5) Uani 1 1 d . . .
N3A N 0.3480(2) 0.26772(18) 0.09329(18) 0.0269(5) Uani 1 1 d . . .
C1A C 0.0217(3) 0.1105(2) 0.1710(2) 0.0229(5) Uani 1 1 d . . .
C2A C -0.0484(3) 0.0757(2) 0.2307(2) 0.0285(6) Uani 1 1 d . . .
H2A H -0.0009 0.0722 0.2937 0.034 Uiso 1 1 calc R . .
C3A C -0.1854(3) 0.0467(2) 0.1983(3) 0.0378(7) Uani 1 1 d . . .
H3A H -0.2315 0.0228 0.2391 0.045 Uiso 1 1 calc R . .
C4A C -0.2574(3) 0.0519(3) 0.1069(3) 0.0386(7) Uani 1 1 d . . .
H4A H -0.3520 0.0309 0.0845 0.046 Uiso 1 1 calc R . .
C5A C -0.1894(3) 0.0878(2) 0.0496(2) 0.0312(6) Uani 1 1 d . . .
H5A H -0.2380 0.0923 -0.0125 0.037 Uiso 1 1 calc R . .
C6A C -0.0509(3) 0.1180(2) 0.0801(2) 0.0244(6) Uani 1 1 d . . .
C7A C 0.0212(3) 0.1583(2) 0.0173(2) 0.0261(6) Uani 1 1 d . . .
H7A1 H -0.0444 0.1475 -0.0502 0.031 Uiso 1 1 calc R . .
H7A2 H 0.0820 0.1129 -0.0073 0.031 Uiso 1 1 calc R . .
C8A C 0.0187(3) 0.3490(2) 0.1372(2) 0.0246(6) Uani 1 1 d . . .
H8A1 H -0.0758 0.3150 0.0905 0.029 Uiso 1 1 calc R . .
H8A2 H 0.0488 0.4230 0.1432 0.029 Uiso 1 1 calc R . .
C9A C 0.0311(3) 0.3611(2) 0.2512(2) 0.0217(5) Uani 1 1 d . . .
C10A C -0.0820(3) 0.3713(2) 0.2981(2) 0.0294(6) Uani 1 1 d . . .
H10A H -0.1218 0.3010 0.2949 0.044 Uiso 1 1 calc R . .
H10B H -0.1492 0.3892 0.2546 0.044 Uiso 1 1 calc R . .
H10C H -0.0497 0.4305 0.3757 0.044 Uiso 1 1 calc R . .
C11A C 0.1603(3) 0.3120(2) 0.0128(2) 0.0297(6) Uani 1 1 d . . .
H11A H 0.1816 0.3935 0.0441 0.036 Uiso 1 1 calc R . .
H11B H 0.0957 0.2771 -0.0626 0.036 Uiso 1 1 calc R . .
C12A C 0.2849(3) 0.2768(2) 0.0055(2) 0.0270(6) Uani 1 1 d . . .
C13A C 0.3368(3) 0.2608(2) -0.0809(2) 0.0336(7) Uani 1 1 d . . .
H13A H 0.2892 0.2645 -0.1437 0.040 Uiso 1 1 calc R . .
C14A C 0.4586(3) 0.2391(2) -0.0753(3) 0.0405(8) Uani 1 1 d . . .
H14A H 0.4968 0.2296 -0.1333 0.049 Uiso 1 1 calc R . .
C15A C 0.5235(3) 0.2315(3) 0.0150(3) 0.0402(7) Uani 1 1 d . . .
H15A H 0.6081 0.2176 0.0206 0.048 Uiso 1 1 calc R . .
C16A C 0.4659(3) 0.2441(2) 0.0976(2) 0.0334(7) Uani 1 1 d . . .
H16A H 0.5098 0.2360 0.1588 0.040 Uiso 1 1 calc R . .
O1B O 0.25884(17) 0.15973(14) 0.38195(14) 0.0233(4) Uani 1 1 d . . .
O2B O 0.42660(17) 0.34017(15) 0.31405(14) 0.0242(4) Uani 1 1 d . . .
N1B N 0.4436(2) 0.35959(17) 0.41973(16) 0.0203(4) Uani 1 1 d . . .
N2B N 0.4516(2) 0.34968(17) 0.60680(16) 0.0222(5) Uani 1 1 d . . .
N3B N 0.2072(2) 0.36289(17) 0.60108(17) 0.0245(5) Uani 1 1 d . . .
C1B C 0.3685(3) 0.1235(2) 0.3863(2) 0.0233(5) Uani 1 1 d . . .
C2B C 0.3946(3) 0.0543(2) 0.2901(2) 0.0324(6) Uani 1 1 d . . .
H2B H 0.3346 0.0322 0.2193 0.039 Uiso 1 1 calc R . .
C3B C 0.5067(3) 0.0176(2) 0.2966(3) 0.0385(7) Uani 1 1 d . . .
H3B H 0.5235 -0.0293 0.2303 0.046 Uiso 1 1 calc R . .
C4B C 0.5953(3) 0.0491(2) 0.3998(2) 0.0378(7) Uani 1 1 d . . .
H4B H 0.6719 0.0231 0.4044 0.045 Uiso 1 1 calc R . .
C5B C 0.5706(3) 0.1185(2) 0.4955(2) 0.0306(6) Uani 1 1 d . . .
H5B H 0.6309 0.1400 0.5660 0.037 Uiso 1 1 calc R . .
C6B C 0.4590(3) 0.1573(2) 0.4904(2) 0.0236(6) Uani 1 1 d . . .
C7B C 0.4357(3) 0.2359(2) 0.5954(2) 0.0242(6) Uani 1 1 d . . .
H7B1 H 0.3447 0.2064 0.5949 0.029 Uiso 1 1 calc R . .
H7B2 H 0.4997 0.2409 0.6605 0.029 Uiso 1 1 calc R . .
C8B C 0.5806(3) 0.3914(2) 0.5933(2) 0.0271(6) Uani 1 1 d . . .
H8B1 H 0.6453 0.3544 0.6127 0.033 Uiso 1 1 calc R . .
H8B2 H 0.6172 0.4722 0.6444 0.033 Uiso 1 1 calc R . .
C9B C 0.5610(2) 0.3688(2) 0.4754(2) 0.0221(5) Uani 1 1 d . . .
C10B C 0.6750(3) 0.3592(2) 0.4299(2) 0.0317(6) Uani 1 1 d . . .
H10D H 0.6783 0.2821 0.3977 0.048 Uiso 1 1 calc R . .
H10E H 0.7581 0.4073 0.4898 0.048 Uiso 1 1 calc R . .
H10F H 0.6639 0.3819 0.3721 0.048 Uiso 1 1 calc R . .
C11B C 0.4358(3) 0.4263(2) 0.7146(2) 0.0292(6) Uani 1 1 d . . .
H11C H 0.4742 0.5041 0.7332 0.035 Uiso 1 1 calc R . .
H11D H 0.4840 0.4140 0.7747 0.035 Uiso 1 1 calc R . .
C12B C 0.2905(3) 0.4058(2) 0.7059(2) 0.0264(6) Uani 1 1 d . . .
C13B C 0.2424(3) 0.4308(2) 0.7955(2) 0.0326(7) Uani 1 1 d . . .
H13B H 0.3022 0.4629 0.8687 0.039 Uiso 1 1 calc R . .
C14B C 0.1072(3) 0.4089(2) 0.7781(3) 0.0356(7) Uani 1 1 d . . .
H14B H 0.0727 0.4255 0.8391 0.043 Uiso 1 1 calc R . .
C15B C 0.0220(3) 0.3626(2) 0.6711(2) 0.0346(7) Uani 1 1 d . . .
H15B H -0.0718 0.3455 0.6575 0.041 Uiso 1 1 calc R . .
C16B C 0.0751(3) 0.3414(2) 0.5842(2) 0.0293(6) Uani 1 1 d . . .
H16B H 0.0168 0.3110 0.5107 0.035 Uiso 1 1 calc R . .
O1C O 0.0863(4) 0.5745(4) 0.0481(3) 0.0481(12) Uani 0.50 1 d PD A 1
O3D O 0.2137(7) 0.5991(5) 0.1987(5) 0.0506(15) Uani 0.50 1 d PD A 2
O2C O 0.3134(5) 0.5895(5) 0.0921(5) 0.0480(15) Uani 0.50 1 d PD A 1
O2D O 0.3202(4) 0.7622(3) 0.2029(3) 0.0420(11) Uani 0.50 1 d PD A 2
O1D O 0.0971(4) 0.6753(5) 0.1054(5) 0.0735(17) Uani 0.50 1 d PD A 2
O3C O 0.2184(6) 0.6684(6) 0.2324(4) 0.068(2) Uani 0.50 1 d PD A 1
O4D O 0.2576(7) 0.5933(5) 0.0401(4) 0.081(2) Uani 0.50 1 d PD A 2
O4C O 0.2405(5) 0.7445(4) 0.1153(5) 0.0645(15) Uani 0.50 1 d PD A 1
N1S N 0.1404(3) 0.1114(2) 0.6409(2) 0.0531(7) Uani 1 1 d . . .
C1S C -0.1056(3) 0.0883(3) 0.6397(3) 0.0554(9) Uani 1 1 d . . .
H1S1 H -0.1086 0.1399 0.7133 0.083 Uiso 1 1 calc R . .
H1S2 H -0.1466 0.0120 0.6222 0.083 Uiso 1 1 calc R . .
H1S3 H -0.1545 0.1042 0.5836 0.083 Uiso 1 1 calc R . .
C2S C 0.0338(3) 0.1015(3) 0.6399(3) 0.0399(7) Uani 1 1 d . . .
H1B H 0.217(4) 0.153(3) 0.298(3) 0.088(13) Uiso 1 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'
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'
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
O2B Cu1 N1A 104.10(8) . . ?
O2B Cu1 N3A 86.95(8) . . ?
N1A Cu1 N3A 160.24(9) . . ?
O2B Cu1 N2A 164.11(8) . . ?
N1A Cu1 N2A 83.56(8) . . ?
N3A Cu1 N2A 82.02(9) . . ?
O2B Cu1 O1A 102.62(7) . . ?
N1A Cu1 O1A 84.31(7) . . ?
N3A Cu1 O1A 109.56(8) . . ?
N2A Cu1 O1A 91.88(7) . . ?
O2A Cu2 N1B 105.10(8) . . ?
O2A Cu2 N3B 87.73(8) . . ?
N1B Cu2 N3B 160.69(9) . . ?
O2A Cu2 N2B 165.28(8) . . ?
N1B Cu2 N2B 83.37(8) . . ?
N3B Cu2 N2B 81.27(8) . . ?
O2A Cu2 O1B 100.08(7) . . ?
N1B Cu2 O1B 87.05(7) . . ?
N3B Cu2 O1B 105.14(8) . . ?
N2B Cu2 O1B 92.26(7) . . ?
O4D Cl1 O3C 145.0(5) . . ?
O4D Cl1 O4C 92.1(4) . . ?
O3C Cl1 O4C 116.2(4) . . ?
O4D Cl1 O1D 115.7(4) . . ?
O3C Cl1 O1D 94.0(4) . . ?
O4C Cl1 O1D 70.6(3) . . ?
O4D Cl1 O3D 112.8(4) . . ?
O3C Cl1 O3D 35.5(3) . . ?
O4C Cl1 O3D 151.3(3) . . ?
O1D Cl1 O3D 108.2(3) . . ?
O4D Cl1 O2C 35.7(3) . . ?
O3C Cl1 O2C 110.9(4) . . ?
O4C Cl1 O2C 109.9(3) . . ?
O1D Cl1 O2C 150.2(3) . . ?
O3D Cl1 O2C 85.5(3) . . ?
O4D Cl1 O1C 80.3(3) . . ?
O3C Cl1 O1C 108.1(3) . . ?
O4C Cl1 O1C 107.1(3) . . ?
O1D Cl1 O1C 50.8(3) . . ?
O3D Cl1 O1C 91.7(3) . . ?
O2C Cl1 O1C 103.9(3) . . ?
O4D Cl1 O2D 109.4(3) . . ?
O3C Cl1 O2D 77.9(3) . . ?
O4C Cl1 O2D 50.7(3) . . ?
O1D Cl1 O2D 104.9(3) . . ?
O3D Cl1 O2D 105.0(3) . . ?
O2C Cl1 O2D 96.5(3) . . ?
O1C Cl1 O2D 154.6(3) . . ?
C1A O1A Cu1 115.05(15) . . ?
C1A O1A H1B 115.9(17) . . ?
Cu1 O1A H1B 99.9(17) . . ?
N1A O2A Cu2 122.93(13) . . ?
C9A N1A O2A 116.41(19) . . ?
C9A N1A Cu1 115.21(16) . . ?
O2A N1A Cu1 125.71(15) . . ?
C11A N2A C8A 113.46(19) . . ?
C11A N2A C7A 108.99(19) . . ?
C8A N2A C7A 111.3(2) . . ?
C11A N2A Cu1 106.49(16) . . ?
C8A N2A Cu1 107.15(15) . . ?
C7A N2A Cu1 109.25(15) . . ?
C12A N3A C16A 119.2(2) . . ?
C12A N3A Cu1 114.35(18) . . ?
C16A N3A Cu1 126.38(19) . . ?
O1A C1A C6A 119.7(2) . . ?
O1A C1A C2A 121.8(2) . . ?
C6A C1A C2A 118.5(2) . . ?
C3A C2A C1A 120.4(3) . . ?
C3A C2A H2A 119.8 . . ?
C1A C2A H2A 119.8 . . ?
C2A C3A C4A 121.0(3) . . ?
C2A C3A H3A 119.5 . . ?
C4A C3A H3A 119.5 . . ?
C5A C4A C3A 118.8(3) . . ?
C5A C4A H4A 120.6 . . ?
C3A C4A H4A 120.6 . . ?
C4A C5A C6A 121.7(3) . . ?
C4A C5A H5A 119.1 . . ?
C6A C5A H5A 119.1 . . ?
C5A C6A C1A 119.5(2) . . ?
C5A C6A C7A 120.8(2) . . ?
C1A C6A C7A 119.7(2) . . ?
C6A C7A N2A 113.3(2) . . ?
C6A C7A H7A1 108.9 . . ?
N2A C7A H7A1 108.9 . . ?
C6A C7A H7A2 108.9 . . ?
N2A C7A H7A2 108.9 . . ?
H7A1 C7A H7A2 107.7 . . ?
N2A C8A C9A 110.0(2) . . ?
N2A C8A H8A1 109.7 . . ?
C9A C8A H8A1 109.7 . . ?
N2A C8A H8A2 109.7 . . ?
C9A C8A H8A2 109.7 . . ?
H8A1 C8A H8A2 108.2 . . ?
N1A C9A C10A 122.7(2) . . ?
N1A C9A C8A 115.9(2) . . ?
C10A C9A C8A 121.4(2) . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N2A C11A C12A 110.2(2) . . ?
N2A C11A H11A 109.6 . . ?
C12A C11A H11A 109.6 . . ?
N2A C11A H11B 109.6 . . ?
C12A C11A H11B 109.6 . . ?
H11A C11A H11B 108.1 . . ?
N3A C12A C13A 121.4(3) . . ?
N3A C12A C11A 115.1(2) . . ?
C13A C12A C11A 123.5(3) . . ?
C12A C13A C14A 119.4(3) . . ?
C12A C13A H13A 120.3 . . ?
C14A C13A H13A 120.3 . . ?
C15A C14A C13A 119.1(3) . . ?
C15A C14A H14A 120.5 . . ?
C13A C14A H14A 120.5 . . ?
C14A C15A C16A 119.7(3) . . ?
C14A C15A H15A 120.1 . . ?
C16A C15A H15A 120.1 . . ?
N3A C16A C15A 121.1(3) . . ?
N3A C16A H16A 119.4 . . ?
C15A C16A H16A 119.4 . . ?
C1B O1B Cu2 113.87(15) . . ?
C1B O1B H1B 110(2) . . ?
Cu2 O1B H1B 99(2) . . ?
N1B O2B Cu1 122.88(14) . . ?
C9B N1B O2B 116.5(2) . . ?
C9B N1B Cu2 115.90(17) . . ?
O2B N1B Cu2 126.22(15) . . ?
C8B N2B C11B 112.3(2) . . ?
C8B N2B C7B 111.0(2) . . ?
C11B N2B C7B 110.17(19) . . ?
C8B N2B Cu2 108.15(15) . . ?
C11B N2B Cu2 105.64(15) . . ?
C7B N2B Cu2 109.35(15) . . ?
C16B N3B C12B 119.2(2) . . ?
C16B N3B Cu2 126.95(18) . . ?
C12B N3B Cu2 113.79(17) . . ?
O1B C1B C2B 121.7(2) . . ?
O1B C1B C6B 119.1(2) . . ?
C2B C1B C6B 119.2(2) . . ?
C3B C2B C1B 120.7(3) . . ?
C3B C2B H2B 119.7 . . ?
C1B C2B H2B 119.7 . . ?
C2B C3B C4B 120.3(3) . . ?
C2B C3B H3B 119.9 . . ?
C4B C3B H3B 119.9 . . ?
C5B C4B C3B 119.3(3) . . ?
C5B C4B H4B 120.4 . . ?
C3B C4B H4B 120.4 . . ?
C4B C5B C6B 121.2(3) . . ?
C4B C5B H5B 119.4 . . ?
C6B C5B H5B 119.4 . . ?
C5B C6B C1B 119.3(2) . . ?
C5B C6B C7B 120.6(2) . . ?
C1B C6B C7B 120.1(2) . . ?
N2B C7B C6B 111.9(2) . . ?
N2B C7B H7B1 109.2 . . ?
C6B C7B H7B1 109.2 . . ?
N2B C7B H7B2 109.2 . . ?
C6B C7B H7B2 109.2 . . ?
H7B1 C7B H7B2 107.9 . . ?
N2B C8B C9B 110.2(2) . . ?
N2B C8B H8B1 109.6 . . ?
C9B C8B H8B1 109.6 . . ?
N2B C8B H8B2 109.6 . . ?
C9B C8B H8B2 109.6 . . ?
H8B1 C8B H8B2 108.1 . . ?
N1B C9B C10B 124.0(2) . . ?
N1B C9B C8B 116.7(2) . . ?
C10B C9B C8B 119.4(2) . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N2B C11B C12B 109.6(2) . . ?
N2B C11B H11C 109.8 . . ?
C12B C11B H11C 109.8 . . ?
N2B C11B H11D 109.8 . . ?
C12B C11B H11D 109.8 . . ?
H11C C11B H11D 108.2 . . ?
N3B C12B C13B 121.3(3) . . ?
N3B C12B C11B 114.5(2) . . ?
C13B C12B C11B 124.2(3) . . ?
C14B C13B C12B 119.4(3) . . ?
C14B C13B H13B 120.3 . . ?
C12B C13B H13B 120.3 . . ?
C13B C14B C15B 119.4(3) . . ?
C13B C14B H14B 120.3 . . ?
C15B C14B H14B 120.3 . . ?
C14B C15B C16B 119.0(3) . . ?
C14B C15B H15B 120.5 . . ?
C16B C15B H15B 120.5 . . ?
N3B C16B C15B 121.6(3) . . ?
N3B C16B H16B 119.2 . . ?
C15B C16B H16B 119.2 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N1S C2S C1S 179.4(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 O2B 1.9072(17) . ?
Cu1 N1A 1.967(2) . ?
Cu1 N3A 2.002(2) . ?
Cu1 N2A 2.044(2) . ?
Cu1 O1A 2.2513(17) . ?
Cu2 O2A 1.9040(17) . ?
Cu2 N1B 1.963(2) . ?
Cu2 N3B 2.010(2) . ?
Cu2 N2B 2.040(2) . ?
Cu2 O1B 2.2435(17) . ?
Cl1 O4D 1.349(5) . ?
Cl1 O3C 1.360(5) . ?
Cl1 O4C 1.385(4) . ?
Cl1 O1D 1.411(4) . ?
Cl1 O3D 1.446(5) . ?
Cl1 O2C 1.461(5) . ?
Cl1 O1C 1.500(4) . ?
Cl1 O2D 1.500(4) . ?
O1A C1A 1.339(3) . ?
O1A H1B 1.32(4) . ?
O2A N1A 1.352(2) . ?
N1A C9A 1.291(3) . ?
N2A C11A 1.481(3) . ?
N2A C8A 1.481(3) . ?
N2A C7A 1.504(3) . ?
N3A C12A 1.344(3) . ?
N3A C16A 1.351(3) . ?
C1A C6A 1.403(3) . ?
C1A C2A 1.405(3) . ?
C2A C3A 1.376(4) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.390(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.372(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.391(4) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.496(3) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A C9A 1.505(3) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A C10A 1.486(3) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A C12A 1.500(4) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.377(4) . ?
C13A C14A 1.378(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.368(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.377(4) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
O1B C1B 1.352(3) . ?
O1B H1B 1.12(4) . ?
O2B N1B 1.349(2) . ?
N1B C9B 1.291(3) . ?
N2B C8B 1.488(3) . ?
N2B C11B 1.488(3) . ?
N2B C7B 1.499(3) . ?
N3B C16B 1.344(3) . ?
N3B C12B 1.357(3) . ?
C1B C2B 1.392(4) . ?
C1B C6B 1.403(4) . ?
C2B C3B 1.380(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.393(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.380(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.390(4) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.506(3) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B C9B 1.500(3) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9B C10B 1.484(3) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B C12B 1.503(4) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.378(4) . ?
C13B C14B 1.376(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.382(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.383(4) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
N1S C2S 1.121(4) . ?
C1S C2S 1.471(5) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
