#------------------------------------------------------------------------------
#$Date: 2019-11-23 01:02:18 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231726 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/63/4346318.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_4346318
loop_
_publ_author_name
'Askari, Mohammad S.'
'Esguerra, Kenneth Virgel N.'
'Lumb, Jean-Philip'
'Ottenwaelder, Xavier'
_publ_section_title
;
 A Biomimetic Mechanism for the Copper-Catalyzed Aerobic Oxygenation of
 4-tert-Butylphenol.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8665
_journal_page_last               8672
_journal_paper_doi               10.1021/acs.inorgchem.5b01297
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C20 H36 Cu N2 O2, F6 Sb, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C20.5 H37 Cl Cu F6 N2 O2 Sb'
_chemical_formula_weight         678.26
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-07-12 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 124.907(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6057(7)
_cell_length_b                   12.7363(5)
_cell_length_c                   17.9897(9)
_cell_measurement_reflns_used    4496
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      64.10
_cell_measurement_theta_min      3.69
_cell_volume                     2744.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36357
_diffrn_reflns_theta_full        65.07
_diffrn_reflns_theta_max         65.07
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    10.205
_exptl_absorpt_correction_T_max  0.5352
_exptl_absorpt_correction_T_min  0.2347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0462
_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)+(0.0599P)²+4.2148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                3604
_reflns_number_total             4656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01297_si_001.cif
_cod_data_source_block           cu_mo27_0m
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C20.50 H37 Cl Cu F6 N2 O2 Sb'
_cod_database_code               4346318
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Sb1 Sb 0.74005(3) 0.33903(3) 0.30906(3) 0.04186(15) Uani 1 1 d .
Cu1 Cu 0.36089(6) 0.25023(6) 0.25057(5) 0.0343(2) Uani 1 1 d .
Cl1 Cl 0.8804(3) -0.00797(19) 0.46292(15) 0.1033(8) Uani 1 1 d .
F1 F 0.7820(7) 0.3884(5) 0.4201(4) 0.144(3) Uani 1 1 d .
F2 F 0.7335(3) 0.2035(3) 0.3439(3) 0.0672(11) Uani 1 1 d .
F3 F 0.8833(4) 0.3188(4) 0.3458(5) 0.114(2) Uani 1 1 d .
F4 F 0.7374(3) 0.4785(3) 0.2727(3) 0.0647(10) Uani 1 1 d .
F5 F 0.5937(4) 0.3580(3) 0.2738(5) 0.109(2) Uani 1 1 d .
F6 F 0.6883(6) 0.2934(4) 0.1953(3) 0.124(2) Uani 1 1 d .
O1 O 0.3818(3) 0.3973(3) 0.2857(3) 0.0384(9) Uani 1 1 d .
O2 O 0.2128(3) 0.2714(3) 0.2260(3) 0.0387(9) Uani 1 1 d .
N1 N 0.5116(4) 0.1904(3) 0.3395(3) 0.0371(10) Uani 1 1 d .
H1N H 0.5576 0.2301 0.3424 0.045 Uiso 1 1 d R
N2 N 0.3409(4) 0.1455(3) 0.1600(3) 0.0367(10) Uani 1 1 d .
H2N H 0.2994 0.0940 0.1579 0.044 Uiso 1 1 d R
C1 C 0.2990(4) 0.4334(4) 0.2848(4) 0.0353(12) Uani 1 1 d .
C2 C 0.2968(5) 0.5324(4) 0.3189(4) 0.0436(14) Uani 1 1 d .
H2A H 0.3622 0.5745 0.3511 0.052 Uiso 1 1 calc R
C3 C 0.2002(5) 0.5669(4) 0.3053(4) 0.0415(13) Uani 1 1 d .
H3A H 0.1991 0.6345 0.3271 0.050 Uiso 1 1 calc R
C4 C 0.0990(4) 0.5046(4) 0.2587(4) 0.0366(12) Uani 1 1 d .
C5 C 0.1013(4) 0.4077(4) 0.2285(4) 0.0360(12) Uani 1 1 d .
H5A H 0.0353 0.3664 0.1967 0.043 Uiso 1 1 calc R
C6 C 0.2011(4) 0.3676(4) 0.2439(4) 0.0341(12) Uani 1 1 d .
C7 C -0.0036(5) 0.5531(5) 0.2493(4) 0.0414(13) Uani 1 1 d .
C8 C 0.0191(5) 0.5680(6) 0.3421(4) 0.0554(17) Uani 1 1 d .
H8A H 0.0343 0.4997 0.3721 0.083 Uiso 1 1 calc R
H8B H -0.0462 0.6000 0.3355 0.083 Uiso 1 1 calc R
H8C H 0.0840 0.6140 0.3788 0.083 Uiso 1 1 calc R
C9 C -0.0329(5) 0.6588(5) 0.1992(4) 0.0500(15) Uani 1 1 d .
H9A H 0.0304 0.7070 0.2335 0.075 Uiso 1 1 calc R
H9B H -0.0985 0.6890 0.1934 0.075 Uiso 1 1 calc R
H9C H -0.0494 0.6477 0.1387 0.075 Uiso 1 1 calc R
C10 C -0.1063(5) 0.4814(5) 0.1914(4) 0.0531(16) Uani 1 1 d .
H10A H -0.0923 0.4135 0.2218 0.080 Uiso 1 1 calc R
H10B H -0.1200 0.4705 0.1319 0.080 Uiso 1 1 calc R
H10C H -0.1718 0.5145 0.1836 0.080 Uiso 1 1 calc R
C11 C 0.4553(5) 0.1072(5) 0.1974(4) 0.0393(13) Uani 1 1 d .
H11A H 0.4963 0.1594 0.1862 0.047 Uiso 1 1 calc R
H11B H 0.4519 0.0405 0.1675 0.047 Uiso 1 1 calc R
C12 C 0.5145(4) 0.0901(4) 0.2976(4) 0.0388(13) Uani 1 1 d .
H12A H 0.4772 0.0335 0.3087 0.047 Uiso 1 1 calc R
H12B H 0.5928 0.0689 0.3248 0.047 Uiso 1 1 calc R
C13 C 0.5463(5) 0.1812(5) 0.4366(4) 0.0434(14) Uani 1 1 d .
C14 C 0.4500(5) 0.1342(5) 0.4356(4) 0.0532(16) Uani 1 1 d .
H14A H 0.3856 0.1815 0.4033 0.080 Uiso 1 1 calc R
H14B H 0.4726 0.1247 0.4980 0.080 Uiso 1 1 calc R
H14C H 0.4298 0.0660 0.4048 0.080 Uiso 1 1 calc R
C15 C 0.5717(6) 0.2917(5) 0.4756(4) 0.0575(17) Uani 1 1 d .
H15A H 0.5049 0.3355 0.4394 0.086 Uiso 1 1 calc R
H15B H 0.6324 0.3217 0.4741 0.086 Uiso 1 1 calc R
H15C H 0.5941 0.2892 0.5383 0.086 Uiso 1 1 calc R
C16 C 0.6518(5) 0.1130(5) 0.4927(4) 0.0532(16) Uani 1 1 d .
H16A H 0.6338 0.0402 0.4714 0.080 Uiso 1 1 calc R
H16B H 0.6792 0.1158 0.5568 0.080 Uiso 1 1 calc R
H16C H 0.7096 0.1395 0.4859 0.080 Uiso 1 1 calc R
C17 C 0.2757(5) 0.1830(5) 0.0623(4) 0.0419(13) Uani 1 1 d .
C18 C 0.2906(5) 0.1082(5) 0.0035(4) 0.0524(16) Uani 1 1 d .
H18A H 0.2707 0.0368 0.0095 0.079 Uiso 1 1 calc R
H18B H 0.3686 0.1096 0.0233 0.079 Uiso 1 1 calc R
H18C H 0.2421 0.1304 -0.0600 0.079 Uiso 1 1 calc R
C19 C 0.1533(5) 0.1838(5) 0.0288(4) 0.0461(14) Uani 1 1 d .
H19A H 0.1303 0.1125 0.0317 0.069 Uiso 1 1 calc R
H19B H 0.1073 0.2087 -0.0340 0.069 Uiso 1 1 calc R
H19C H 0.1436 0.2305 0.0670 0.069 Uiso 1 1 calc R
C20 C 0.3150(5) 0.2936(5) 0.0609(4) 0.0507(15) Uani 1 1 d .
H20A H 0.3945 0.2919 0.0849 0.076 Uiso 1 1 calc R
H20B H 0.3038 0.3401 0.0985 0.076 Uiso 1 1 calc R
H20C H 0.2720 0.3199 -0.0015 0.076 Uiso 1 1 calc R
C21 C 0.9649(14) 0.0661(10) 0.4767(9) 0.065(4) Uani 0.50 1 d P
H21A H 0.9473 0.1098 0.5125 0.078 Uiso 0.50 1 calc PR
H21B H 0.9187 0.0777 0.4104 0.078 Uiso 0.50 1 calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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
F3 Sb1 F6 90.8(3) .
F3 Sb1 F1 93.1(4) .
F6 Sb1 F1 175.9(3) .
F3 Sb1 F2 90.95(19) .
F6 Sb1 F2 90.8(2) .
F1 Sb1 F2 90.1(3) .
F3 Sb1 F5 178.6(2) .
F6 Sb1 F5 90.1(3) .
F1 Sb1 F5 86.0(3) .
F2 Sb1 F5 87.99(17) .
F3 Sb1 F4 92.87(19) .
F6 Sb1 F4 89.9(2) .
F1 Sb1 F4 89.0(2) .
F2 Sb1 F4 176.11(16) .
F5 Sb1 F4 88.18(17) .
O1 Cu1 O2 83.62(14) .
O1 Cu1 N1 102.23(17) .
O2 Cu1 N1 143.49(18) .
O1 Cu1 N2 146.33(17) .
O2 Cu1 N2 106.29(17) .
N1 Cu1 N2 88.77(18) .
C1 O1 Cu1 111.6(3) .
C6 O2 Cu1 110.9(3) .
C12 N1 C13 115.2(4) .
C12 N1 Cu1 105.0(3) .
C13 N1 Cu1 116.3(3) .
C12 N1 H1N 107.4 .
C13 N1 H1N 104.7 .
Cu1 N1 H1N 107.8 .
C11 N2 C17 115.3(4) .
C11 N2 Cu1 104.5(3) .
C17 N2 Cu1 115.9(3) .
C11 N2 H2N 110.1 .
C17 N2 H2N 103.0 .
Cu1 N2 H2N 108.0 .
O1 C1 C2 124.7(5) .
O1 C1 C6 116.7(5) .
C2 C1 C6 118.6(5) .
C3 C2 C1 119.3(5) .
C3 C2 H2A 120.3 .
C1 C2 H2A 120.3 .
C2 C3 C4 122.5(5) .
C2 C3 H3A 118.7 .
C4 C3 H3A 118.7 .
C5 C4 C3 118.5(5) .
C5 C4 C7 124.6(5) .
C3 C4 C7 116.8(5) .
C4 C5 C6 120.7(5) .
C4 C5 H5A 119.7 .
C6 C5 H5A 119.7 .
O2 C6 C5 123.9(5) .
O2 C6 C1 116.1(5) .
C5 C6 C1 119.9(5) .
C8 C7 C4 110.1(5) .
C8 C7 C9 110.4(5) .
C4 C7 C9 110.1(5) .
C8 C7 C10 109.5(5) .
C4 C7 C10 110.2(5) .
C9 C7 C10 106.5(5) .
C7 C8 H8A 109.5 .
C7 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C7 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C7 C9 H9A 109.5 .
C7 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C7 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C7 C10 H10A 109.5 .
C7 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C7 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
N2 C11 C12 108.5(4) .
N2 C11 H11A 110.0 .
C12 C11 H11A 110.0 .
N2 C11 H11B 110.0 .
C12 C11 H11B 110.0 .
H11A C11 H11B 108.4 .
N1 C12 C11 108.5(4) .
N1 C12 H12A 110.0 .
C11 C12 H12A 110.0 .
N1 C12 H12B 110.0 .
C11 C12 H12B 110.0 .
H12A C12 H12B 108.4 .
N1 C13 C14 108.6(5) .
N1 C13 C15 106.9(5) .
C14 C13 C15 110.5(5) .
N1 C13 C16 110.4(5) .
C14 C13 C16 110.9(5) .
C15 C13 C16 109.4(5) .
C13 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C13 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C13 C15 H15A 109.5 .
C13 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C13 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C13 C16 H16A 109.5 .
C13 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C13 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
N2 C17 C19 106.1(4) .
N2 C17 C20 108.4(5) .
C19 C17 C20 110.8(5) .
N2 C17 C18 111.2(5) .
C19 C17 C18 109.2(5) .
C20 C17 C18 111.0(5) .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C17 C19 H19A 109.5 .
C17 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C17 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C17 C20 H20A 109.5 .
C17 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C17 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C21 C21 H21A 119.1 3_756
Cl1 C21 H21A 119.1 3_756
C21 C21 H21B 119.1 3_756
Cl1 C21 H21B 119.1 3_756
H21A C21 H21B 116.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 F3 1.817(5) .
Sb1 F6 1.824(4) .
Sb1 F1 1.832(5) .
Sb1 F2 1.858(4) .
Sb1 F5 1.865(4) .
Sb1 F4 1.886(4) .
Cu1 O1 1.944(4) .
Cu1 O2 1.963(4) .
Cu1 N1 1.988(4) .
Cu1 N2 1.993(4) .
Cl1 C21 2.006(15) 3_756
O1 C1 1.286(6) .
O2 C6 1.303(6) .
N1 C12 1.497(7) .
N1 C13 1.518(7) .
N1 H1N 0.8187 .
N2 C11 1.482(7) .
N2 C17 1.519(7) .
N2 H2N 0.8803 .
C1 C2 1.410(8) .
C1 C6 1.443(7) .
C2 C3 1.359(8) .
C2 H2A 0.9500 .
C3 C4 1.450(8) .
C3 H3A 0.9500 .
C4 C5 1.356(7) .
C4 C7 1.537(7) .
C5 C6 1.414(7) .
C5 H5A 0.9500 .
C7 C8 1.516(8) .
C7 C9 1.539(8) .
C7 C10 1.543(8) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.503(7) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.519(9) .
C13 C15 1.522(9) .
C13 C16 1.539(8) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C19 1.525(8) .
C17 C20 1.527(8) .
C17 C18 1.530(8) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C21 1.90(2) 3_756
C21 Cl1 2.006(15) 3_756
C21 H21A 0.9900 .
C21 H21B 0.9900 .
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
O2 Cu1 O1 C1 6.0(3)
N1 Cu1 O1 C1 -137.4(3)
N2 Cu1 O1 C1 116.0(4)
O1 Cu1 O2 C6 0.0(3)
N1 Cu1 O2 C6 102.0(4)
N2 Cu1 O2 C6 -147.1(3)
O1 Cu1 N1 C12 -160.0(3)
O2 Cu1 N1 C12 104.2(4)
N2 Cu1 N1 C12 -12.1(3)
O1 Cu1 N1 C13 71.4(4)
O2 Cu1 N1 C13 -24.4(5)
N2 Cu1 N1 C13 -140.7(4)
O1 Cu1 N2 C11 93.8(4)
O2 Cu1 N2 C11 -162.9(3)
N1 Cu1 N2 C11 -16.7(3)
O1 Cu1 N2 C17 -34.2(5)
O2 Cu1 N2 C17 69.1(4)
N1 Cu1 N2 C17 -144.6(4)
Cu1 O1 C1 C2 170.7(4)
Cu1 O1 C1 C6 -10.7(6)
O1 C1 C2 C3 172.7(5)
C6 C1 C2 C3 -5.8(8)
C1 C2 C3 C4 1.6(9)
C2 C3 C4 C5 0.7(8)
C2 C3 C4 C7 179.2(5)
C3 C4 C5 C6 1.4(8)
C7 C4 C5 C6 -177.0(5)
Cu1 O2 C6 C5 176.6(4)
Cu1 O2 C6 C1 -5.6(5)
C4 C5 C6 O2 172.1(5)
C4 C5 C6 C1 -5.6(8)
O1 C1 C6 O2 11.3(7)
C2 C1 C6 O2 -170.0(5)
O1 C1 C6 C5 -170.8(5)
C2 C1 C6 C5 7.8(8)
C5 C4 C7 C8 114.4(6)
C3 C4 C7 C8 -63.9(7)
C5 C4 C7 C9 -123.7(6)
C3 C4 C7 C9 57.9(6)
C5 C4 C7 C10 -6.5(7)
C3 C4 C7 C10 175.1(5)
C17 N2 C11 C12 170.8(4)
Cu1 N2 C11 C12 42.5(5)
C13 N1 C12 C11 167.9(5)
Cu1 N1 C12 C11 38.7(5)
N2 C11 C12 N1 -56.0(6)
C12 N1 C13 C14 -77.5(6)
Cu1 N1 C13 C14 46.0(6)
C12 N1 C13 C15 163.2(5)
Cu1 N1 C13 C15 -73.3(5)
C12 N1 C13 C16 44.4(7)
Cu1 N1 C13 C16 167.8(4)
C11 N2 C17 C19 161.7(5)
Cu1 N2 C17 C19 -75.9(5)
C11 N2 C17 C20 -79.2(6)
Cu1 N2 C17 C20 43.2(5)
C11 N2 C17 C18 43.1(6)
Cu1 N2 C17 C18 165.5(4)
