#------------------------------------------------------------------------------
#$Date: 2021-08-19 01:58:41 +0300 (Thu, 19 Aug 2021) $
#$Revision: 268130 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/80/7708083.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_7708083
loop_
_publ_author_name
'Takahashi, Kiyonori'
'Miyazaki, Yuji'
'Noro, Shin-ichiro'
'Nakano, Motohiro'
'Nakamura, Takayoshi'
'Akutagawa, Tomoyuki'
_publ_section_title
;
 Dipole Fluctuation and Structural Phase Transition in Hydrogen-Bonding
 Molecular Assemblies of Mononuclear CuII Complexes with Polar
 Fluorobenzoate Ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02118D
_journal_year                    2021
_chemical_formula_moiety         'C24 H18 Cu F4 N2 O5'
_chemical_formula_sum            'C24 H18 Cu F4 N2 O5'
_chemical_formula_weight         553.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-11-28 deposited with the CCDC.	2021-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.110(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.0191(7)
_cell_length_b                   6.1375(3)
_cell_length_c                   23.9290(11)
_cell_measurement_reflns_used    3953
_cell_measurement_temperature    300
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      3.69
_cell_volume                     2351.04(19)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11758
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.175
_diffrn_reflns_theta_min         3.697
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.957
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1124.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2147
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0896P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                1572
_reflns_number_total             2147
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1dt02118d2.cif
_cod_data_source_block           crystal3_300K
_cod_original_cell_volume        2351.04(18)
_cod_database_code               7708083
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5 0.73840(9) 0.25 0.0613(2) Uani 1 4 d . . .
F1A F 0.6818(8) 0.7077(16) 0.5753(4) 0.187(5) Uani 0.5 8 d . . .
F1B F 0.6309(7) 0.686(2) 0.5803(4) 0.206(6) Uani 0.5 8 d . . .
F2A F 0.6932(10) 1.001(2) 0.4996(6) 0.167(5) Uani 0.25 8 d . . .
F2B F 0.6748(11) 0.330(3) 0.5359(5) 0.149(6) Uani 0.25 8 d . . .
F3A F 0.6030(12) 0.301(3) 0.5440(6) 0.172(8) Uani 0.25 8 d . . .
F3B F 0.6023(19) 1.012(5) 0.5192(6) 0.277(13) Uani 0.25 8 d . . .
O1 O 0.55723(13) 0.7397(3) 0.32318(8) 0.0717(5) Uani 1 8 d . . .
O2 O 0.54137(15) 0.3847(4) 0.33789(9) 0.0956(7) Uani 1 8 d . . .
O3 O 0.5 1.1093(5) 0.25 0.0850(9) Uani 1 4 d . . .
N1 N 0.60971(14) 0.7074(4) 0.21164(9) 0.0629(6) Uani 1 8 d . . .
C1 C 0.55917(17) 0.5699(5) 0.35348(12) 0.0693(7) Uani 1 8 d . . .
C2A C 0.5833(5) 0.5894(15) 0.4112(3) 0.089(4) Uani 0.5 8 d . . .
C2B C 0.5864(4) 0.6171(12) 0.4153(3) 0.073(3) Uani 0.5 8 d . . .
C3A C 0.6211(5) 0.7831(13) 0.4285(3) 0.098(3) Uani 0.5 8 d . . .
C3B C 0.5777(5) 0.8242(11) 0.4379(3) 0.095(3) Uani 0.5 8 d . . .
C4A C 0.6479(7) 0.8096(13) 0.4840(3) 0.150(5) Uani 0.5 8 d . . .
C4B C 0.5991(6) 0.8615(12) 0.4939(3) 0.131(4) Uani 0.5 8 d . . .
C5A C 0.6368(8) 0.6425(17) 0.5222(3) 0.200(10) Uani 0.5 8 d . . .
C5B C 0.6292(7) 0.6916(16) 0.5273(3) 0.150(7) Uani 0.5 8 d . . .
C6A C 0.5990(7) 0.4488(16) 0.5050(4) 0.140(4) Uani 0.5 8 d . . .
C6B C 0.6379(6) 0.4845(14) 0.5048(4) 0.135(5) Uani 0.5 8 d . . .
C7A C 0.5723(5) 0.4222(14) 0.4495(4) 0.104(3) Uani 0.5 8 d . . .
C7B C 0.6165(4) 0.4472(10) 0.4488(4) 0.088(3) Uani 0.5 8 d . . .
C8 C 0.65922(17) 0.5356(5) 0.22139(12) 0.0721(7) Uani 1 8 d . . .
C9 C 0.73550(18) 0.5120(6) 0.19778(13) 0.0841(9) Uani 1 8 d . . .
C10 C 0.7630(2) 0.6744(7) 0.16306(15) 0.0901(10) Uani 1 8 d . . .
C11 C 0.7126(2) 0.8472(7) 0.15217(14) 0.0914(10) Uani 1 8 d . . .
C12 C 0.6359(2) 0.8593(6) 0.17641(13) 0.0779(8) Uani 1 8 d . . .
H3B H 0.55758 0.93788 0.41546 0.1137 Uiso 0.5 8 calc R . .
H3A H 0.62851 0.89487 0.40294 0.1180 Uiso 0.5 8 calc R . .
H3W H 0.47758 1.15382 0.22083 0.1020 Uiso 1 8 calc R . .
H7B H 0.62229 0.30862 0.43369 0.1058 Uiso 0.5 8 calc R . .
H7A H 0.547 0.29265 0.43792 0.1250 Uiso 0.5 8 calc R . .
H8 H 0.64123 0.42702 0.24524 0.0865 Uiso 1 8 calc R . .
H9 H 0.768 0.38891 0.20503 0.1009 Uiso 1 8 calc R . .
H10 H 0.81522 0.66513 0.14745 0.1081 Uiso 1 8 calc R . .
H11 H 0.72958 0.95741 0.12846 0.1097 Uiso 1 8 calc R . .
H12 H 0.6012 0.97721 0.16789 0.0935 Uiso 1 8 calc R . .
H4A H 0.67315 0.93922 0.49557 0.1799 Uiso 0.25 8 calc R . .
H6A H 0.59164 0.337 0.53055 0.1685 Uiso 0.25 8 calc R . .
H4B H 0.59331 1.00008 0.50894 0.1575 Uiso 0.25 8 calc R . .
H6B H 0.65802 0.37082 0.52717 0.1625 Uiso 0.25 8 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 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu -1.9646 0.5888
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Cu1 O1 179.54(8) yes . . 2_655
O1 Cu1 N1 91.17(9) yes . . .
O1 Cu1 N1 88.88(9) yes . . 2_655
O1 Cu1 N1 88.88(9) yes 2_655 . .
O1 Cu1 N1 91.17(9) yes 2_655 . 2_655
N1 Cu1 N1 169.21(10) yes . . 2_655
Cu1 O1 C1 120.76(18) yes . . .
Cu1 N1 C8 121.05(19) yes . . .
Cu1 N1 C12 121.3(2) yes . . .
C8 N1 C12 117.6(3) yes . . .
O1 C1 O2 125.9(3) yes . . .
O1 C1 C2A 119.0(4) yes . . .
O1 C1 C2B 113.0(4) yes . . .
O2 C1 C2A 115.1(4) yes . . .
O2 C1 C2B 121.1(4) yes . . .
C1 C2A C3A 117.4(7) yes . . .
C1 C2A C7A 122.6(7) yes . . .
C3A C2A C7A 120.0(7) yes . . .
C1 C2B C3B 120.7(6) yes . . .
C1 C2B C7B 119.2(6) yes . . .
C3B C2B C7B 120.0(6) yes . . .
C2A C3A C4A 120.0(7) yes . . .
C2B C3B C4B 120.0(6) yes . . .
C3A C4A C5A 120.0(8) yes . . .
C3B C4B C5B 120.0(7) yes . . .
F1A C5A C4A 107.0(9) yes . . .
F1A C5A C6A 132.4(8) yes . . .
C4A C5A C6A 120.0(7) yes . . .
F1B C5B C4B 126.2(10) yes . . .
F1B C5B C6B 111.4(10) yes . . .
C4B C5B C6B 120.0(6) yes . . .
C5A C6A C7A 120.0(8) yes . . .
C5B C6B C7B 120.0(7) yes . . .
C2A C7A C6A 120.0(8) yes . . .
C2B C7B C6B 120.0(7) yes . . .
N1 C8 C9 122.9(3) yes . . .
C8 C9 C10 118.7(3) yes . . .
C9 C10 C11 118.7(3) yes . . .
C10 C11 C12 119.7(4) yes . . .
N1 C12 C11 122.2(3) yes . . .
H3W O3 H3W 141.071 no . . 2_655
C2A C3A H3A 119.990 no . . .
C4A C3A H3A 120.005 no . . .
C2B C3B H3B 120.002 no . . .
C4B C3B H3B 120.000 no . . .
C3A C4A H4A 119.990 no . . .
C5A C4A H4A 120.006 no . . .
C3B C4B H4B 119.996 no . . .
C5B C4B H4B 120.006 no . . .
C5A C6A H6A 119.991 no . . .
C7A C6A H6A 120.003 no . . .
C5B C6B H6B 120.004 no . . .
C7B C6B H6B 119.999 no . . .
C2A C7A H7A 120.011 no . . .
C6A C7A H7A 119.992 no . . .
C2B C7B H7B 119.985 no . . .
C6B C7B H7B 120.010 no . . .
N1 C8 H8 118.540 no . . .
C9 C8 H8 118.527 no . . .
C8 C9 H9 120.648 no . . .
C10 C9 H9 120.644 no . . .
C9 C10 H10 120.640 no . . .
C11 C10 H10 120.634 no . . .
C10 C11 H11 120.144 no . . .
C12 C11 H11 120.128 no . . .
N1 C12 H12 118.903 no . . .
C11 C12 H12 118.905 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 O1 1.9465(19) yes . .
Cu1 O1 1.9465(19) yes . 2_655
Cu1 N1 2.021(2) yes . .
Cu1 N1 2.021(2) yes . 2_655
F1A C5A 1.492(13) yes . .
F1B C5B 1.268(11) yes . .
O1 C1 1.269(4) yes . .
O2 C1 1.226(4) yes . .
N1 C8 1.335(4) yes . .
N1 C12 1.334(4) yes . .
C1 C2A 1.427(7) yes . .
C1 C2B 1.554(7) yes . .
C2A C3A 1.390(12) yes . .
C2A C7A 1.390(12) yes . .
C2B C3B 1.390(10) yes . .
C2B C7B 1.390(10) yes . .
C3A C4A 1.390(11) yes . .
C3B C4B 1.390(10) yes . .
C4A C5A 1.390(12) yes . .
C4B C5B 1.390(12) yes . .
C5A C6A 1.390(15) yes . .
C5B C6B 1.390(13) yes . .
C6A C7A 1.390(14) yes . .
C6B C7B 1.390(12) yes . .
C8 C9 1.373(4) yes . .
C9 C10 1.380(5) yes . .
C10 C11 1.353(6) yes . .
C11 C12 1.381(5) yes . .
O3 H3W 0.820 no . .
O3 H3W 0.820 no . 2_655
C3A H3A 0.930 no . .
C3B H3B 0.930 no . .
C4A H4A 0.930 no . .
C4B H4B 0.930 no . .
C6A H6A 0.930 no . .
C6B H6B 0.930 no . .
C7A H7A 0.930 no . .
C7B H7B 0.930 no . .
C8 H8 0.930 no . .
C9 H9 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cu1 O2 3.078(2) no . .
Cu1 O2 3.078(2) no . 2_655
Cu1 C1 2.815(3) no . 2_655
Cu1 C8 2.941(3) no . 2_655
Cu1 C12 2.944(3) no . 2_655
F1B C3B 3.585(12) no . .
F1B C7B 3.472(13) no . .
O1 C3A 2.699(7) no . .
O1 C3B 2.800(7) no . .
O1 C7A 3.596(10) no . .
O1 C7B 3.598(8) no . .
O1 C8 3.235(4) no . .
O1 C12 3.179(4) no . 2_655
O2 N1 3.313(3) no . 2_655
O2 C3A 3.480(8) no . .
O2 C7A 2.707(11) no . .
O2 C7B 2.898(9) no . .
O2 C8 3.547(4) no . .
O2 C8 3.586(4) no . 2_655
N1 C1 3.186(4) no . 2_655
N1 C10 2.763(4) no . .
C2A C5A 2.780(10) no . .
C2B C5B 2.780(9) no . .
C3A C6A 2.780(12) no . .
C3B C6B 2.780(11) no . .
C4A C7A 2.780(12) no . .
C4B C7B 2.780(10) no . .
C8 C11 2.690(5) no . .
C9 C12 2.701(5) no . .
Cu1 O3 2.276(3) no . .
F1A C3A 3.162(15) no . 7_666
F1A C4A 3.124(16) no . 7_666
F1A C9 3.310(11) no . 4_565
F1A C10 3.376(11) no . 4_565
F1A C11 3.320(11) no . 4_575
F1B O2 3.469(11) no . 3_666
F1B C9 3.441(11) no . 4_565
F1B C11 3.566(14) no . 4_575
F2A F2A 3.58(2) no . 7_666
F2A F2A 3.56(2) no . 7_676
F2B F2B 3.17(2) no . 7_656
F2B C10 3.307(13) no . 4_565
F2B C11 3.026(13) no . 4_565
F3A C11 3.206(16) no . 4_565
F3A C12 3.342(15) no . 4_565
F3B F3B 3.37(4) no . 3_676
O1 O3 2.989(3) no . .
O2 F1B 3.469(11) no . 3_666
O2 O3 2.760(3) no . 1_545
O2 C10 3.390(4) no . 6_645
O3 Cu1 2.276(3) no . .
O3 O1 2.989(3) no . .
O3 O1 2.989(3) no . 2_655
O3 O2 2.760(3) no . 1_565
O3 O2 2.760(3) no . 2_665
O3 N1 3.183(3) no . .
O3 N1 3.183(3) no . 2_655
O3 C12 3.236(4) no . .
O3 C12 3.236(4) no . 2_655
N1 O3 3.183(3) no . .
C3A F1A 3.162(15) no . 7_666
C4A F1A 3.124(16) no . 7_666
C4A C4A 3.412(14) no . 7_666
C4A C5A 3.470(16) no . 7_666
C5A C4A 3.470(16) no . 7_666
C5A C7A 3.464(14) no . 3_666
C6A C6A 3.235(15) no . 3_666
C6A C7A 3.093(13) no . 3_666
C7A C5A 3.464(14) no . 3_666
C7A C6A 3.093(13) no . 3_666
C7A C7A 3.540(13) no . 3_666
C9 F1A 3.310(11) no . 4_564
C9 F1B 3.441(11) no . 4_564
C10 F1A 3.376(11) no . 4_564
C10 F2B 3.307(13) no . 4_564
C10 O2 3.390(4) no . 6_655
C11 F1A 3.320(11) no . 4_574
C11 F1B 3.566(14) no . 4_574
C11 F2B 3.026(13) no . 4_564
C11 F3A 3.206(16) no . 4_564
C12 F3A 3.342(15) no . 4_564
C12 O3 3.236(4) no . .
Cu1 H8 2.9669 no . .
Cu1 H8 2.9669 no . 2_655
Cu1 H12 2.9785 no . .
Cu1 H12 2.9785 no . 2_655
F1A H4A 2.3792 no . .
F1A H6A 2.8803 no . .
F1B H4B 2.6303 no . .
F1B H6B 2.3641 no . .
O1 H3B 2.5209 no . .
O1 H3A 2.3861 no . .
O1 H8 3.0259 no . .
O1 H12 2.9414 no . 2_655
O2 H7B 2.6334 no . .
O2 H7A 2.4579 no . .
O2 H8 2.7933 no . .
O2 H8 3.4860 no . 2_655
N1 H9 3.2103 no . .
N1 H11 3.2069 no . .
C1 H3B 2.7026 no . .
C1 H3A 2.5526 no . .
C1 H7B 2.6711 no . .
C1 H7A 2.6543 no . .
C1 H8 3.0751 no . .
C2A H4A 3.2464 no . .
C2A H6A 3.2465 no . .
C2B H4B 3.2464 no . .
C2B H6B 3.2465 no . .
C3A H7A 3.2465 no . .
C3B H7B 3.2464 no . .
C4A H6A 3.2464 no . .
C4B H6B 3.2464 no . .
C5A H3A 3.2465 no . .
C5A H7A 3.2464 no . .
C5B H3B 3.2464 no . .
C5B H7B 3.2464 no . .
C6A H4A 3.2465 no . .
C6B H4B 3.2464 no . .
C7A H3A 3.2464 no . .
C7B H3B 3.2465 no . .
C8 H10 3.2145 no . .
C8 H12 3.1244 no . .
C9 H11 3.1975 no . .
C10 H8 3.2031 no . .
C10 H12 3.1953 no . .
C11 H9 3.1962 no . .
C12 H8 3.1223 no . .
C12 H10 3.2099 no . .
H3B H12 3.1831 no . 2_655
H3B H4B 2.3201 no . .
H3A H4A 2.3199 no . .
H7B H6B 2.3201 no . .
H7A H6A 2.3199 no . .
H8 H9 2.2909 no . .
H9 H10 2.3284 no . .
H10 H11 2.2936 no . .
H11 H12 2.2972 no . .
Cu1 H3W 2.6643 no . .
Cu1 H3W 2.6643 no . 2_655
F1A H3A 3.1280 no . 7_666
F1A H9 3.4024 no . 4_565
F1A H10 3.5372 no . 4_565
F1A H11 2.5210 no . 4_575
F1A H12 3.2441 no . 4_575
F1A H4A 3.0627 no . 7_666
F1B H11 2.9124 no . 4_575
F1B H12 2.9940 no . 4_575
F2A H11 3.1273 no . 4_575
F2B H10 3.4261 no . 4_565
F2B H11 2.9383 no . 4_565
F3A H11 3.2272 no . 4_565
F3A H12 3.4233 no . 4_565
F3B H11 3.2609 no . 4_575
F3B H12 3.5585 no . 4_575
O1 H3W 2.7996 no . 2_655
O1 H9 3.0450 no . 6_655
O1 H10 3.3737 no . 6_655
O2 H3B 3.3165 no . 1_545
O2 H3W 3.2693 no . 1_545
O2 H3W 2.0109 no . 2_645
O2 H10 2.6754 no . 6_645
O2 H12 3.3864 no . 2_645
O3 H8 2.9921 no . 1_565
O3 H8 2.9921 no . 2_665
O3 H12 2.7167 no . .
O3 H12 2.7167 no . 2_655
N1 H3W 3.4740 no . .
N1 H3W 3.4984 no . 2_655
N1 H9 2.9608 no . 6_655
C1 H3W 3.1548 no . 2_645
C1 H10 3.1975 no . 6_645
C1 H11 3.4652 no . 6_645
C2A H10 3.4002 no . 6_645
C2A H11 3.2787 no . 6_645
C2A H6A 3.2075 no . 3_666
C2B H10 3.5508 no . 6_645
C2B H11 3.3129 no . 6_645
C3A H7A 3.3559 no . 1_565
C3A H10 3.1591 no . 6_655
C3A H11 3.4371 no . 6_645
C3B H7B 3.0600 no . 1_565
C3B H10 3.4269 no . 6_655
C3B H4B 3.2475 no . 3_676
C4A H7A 3.5333 no . 1_565
C4A H4A 3.2694 no . 7_666
C4A H6A 3.5498 no . 1_565
C4B H3B 3.5954 no . 3_676
C4B H7B 3.1275 no . 1_565
C4B H4B 3.1958 no . 3_676
C4B H6B 3.3529 no . 1_565
C5A H7A 3.1535 no . 3_666
C5A H4A 3.1298 no . 7_666
C5B H11 3.5772 no . 4_575
C6A H7A 3.1770 no . 3_666
C6A H4A 3.3559 no . 1_545
C6A H6A 3.4042 no . 3_666
C6B H4B 3.0600 no . 1_545
C7A H3A 3.5498 no . 1_545
C7A H10 3.3800 no . 6_645
C7A H4A 3.5334 no . 1_545
C7A H6A 3.0659 no . 3_666
C7B H3B 3.3530 no . 1_545
C7B H10 3.1116 no . 6_645
C7B H11 3.1364 no . 6_645
C7B H4B 3.1274 no . 1_545
C8 H3W 3.5252 no . 2_645
C8 H9 3.0018 no . 6_655
C9 H3A 3.3849 no . 6_645
C9 H8 3.4713 no . 6_655
C9 H9 3.2824 no . 6_655
C10 H3A 2.9424 no . 6_645
C10 H7B 3.1189 no . 6_655
C10 H8 3.0536 no . 6_655
C10 H9 3.4727 no . 6_655
C11 H7B 3.4164 no . 6_655
C11 H8 3.3653 no . 6_655
C11 H9 3.4293 no . 6_655
C11 H6B 3.3629 no . 4_564
C12 H3W 3.3202 no . .
C12 H3W 3.5979 no . 2_655
C12 H9 3.1831 no . 6_655
H3B O2 3.3165 no . 1_565
H3B C4B 3.5954 no . 3_676
H3B C7B 3.3530 no . 1_565
H3B H3W 3.5460 no . 2_655
H3B H7B 2.5316 no . 1_565
H3B H10 2.9308 no . 6_655
H3B H4B 3.0955 no . 3_676
H3A F1A 3.1280 no . 7_666
H3A C7A 3.5498 no . 1_565
H3A C9 3.3849 no . 6_655
H3A C10 2.9424 no . 6_655
H3A H7A 2.9063 no . 1_565
H3A H9 3.1209 no . 6_655
H3A H10 2.2578 no . 6_655
H3W Cu1 2.6643 no . .
H3W O1 2.7996 no . 2_655
H3W O2 3.2693 no . 1_565
H3W O2 2.0109 no . 2_665
H3W N1 3.4740 no . .
H3W N1 3.4984 no . 2_655
H3W C1 3.1548 no . 2_665
H3W C8 3.5252 no . 2_665
H3W C12 3.3202 no . .
H3W C12 3.5979 no . 2_655
H3W H3B 3.5460 no . 2_655
H3W H8 3.1484 no . 1_565
H3W H8 2.6846 no . 2_665
H3W H10 3.0848 no . 5_455
H3W H12 2.6241 no . .
H3W H12 3.1789 no . 2_655
H7B C3B 3.0600 no . 1_545
H7B C4B 3.1275 no . 1_545
H7B C10 3.1189 no . 6_645
H7B C11 3.4164 no . 6_645
H7B H3B 2.5316 no . 1_545
H7B H10 2.3855 no . 6_645
H7B H11 2.9894 no . 6_645
H7B H4B 2.6656 no . 1_545
H7A C3A 3.3559 no . 1_545
H7A C4A 3.5333 no . 1_545
H7A C5A 3.1535 no . 3_666
H7A C6A 3.1770 no . 3_666
H7A H3A 2.9063 no . 1_545
H7A H10 3.1605 no . 6_645
H7A H4A 3.2383 no . 1_545
H7A H6A 3.2851 no . 3_666
H8 O3 2.9921 no . 1_545
H8 C9 3.4713 no . 6_645
H8 C10 3.0536 no . 6_645
H8 C11 3.3653 no . 6_645
H8 H3W 3.1484 no . 1_545
H8 H3W 2.6846 no . 2_645
H8 H9 3.3822 no . 6_655
H8 H10 3.0874 no . 6_645
H8 H12 3.3721 no . 1_545
H9 F1A 3.4024 no . 4_564
H9 O1 3.0450 no . 6_645
H9 N1 2.9608 no . 6_645
H9 C8 3.0018 no . 6_645
H9 C9 3.2824 no . 6_645
H9 C10 3.4727 no . 6_645
H9 C11 3.4293 no . 6_645
H9 C12 3.1831 no . 6_645
H9 H3A 3.1209 no . 6_645
H9 H8 3.3822 no . 6_645
H9 H11 3.2660 no . 1_545
H10 F1A 3.5372 no . 4_564
H10 F2B 3.4261 no . 4_564
H10 O1 3.3737 no . 6_645
H10 O2 2.6754 no . 6_655
H10 C1 3.1975 no . 6_655
H10 C2A 3.4002 no . 6_655
H10 C2B 3.5508 no . 6_655
H10 C3A 3.1591 no . 6_645
H10 C3B 3.4269 no . 6_645
H10 C7A 3.3800 no . 6_655
H10 C7B 3.1116 no . 6_655
H10 H3B 2.9308 no . 6_645
H10 H3A 2.2578 no . 6_645
H10 H3W 3.0848 no . 5_545
H10 H7B 2.3855 no . 6_655
H10 H7A 3.1605 no . 6_655
H10 H8 3.0874 no . 6_655
H11 F1A 2.5210 no . 4_574
H11 F1B 2.9124 no . 4_574
H11 F2A 3.1273 no . 4_574
H11 F2B 2.9383 no . 4_564
H11 F3A 3.2272 no . 4_564
H11 F3B 3.2609 no . 4_574
H11 C1 3.4652 no . 6_655
H11 C2A 3.2787 no . 6_655
H11 C2B 3.3129 no . 6_655
H11 C3A 3.4371 no . 6_655
H11 C5B 3.5772 no . 4_574
H11 C7B 3.1364 no . 6_655
H11 H7B 2.9894 no . 6_655
H11 H9 3.2660 no . 1_565
H11 H4A 3.3346 no . 4_574
H11 H4B 3.5430 no . 4_574
H11 H6B 3.3230 no . 4_564
H12 F1A 3.2441 no . 4_574
H12 F1B 2.9940 no . 4_574
H12 F3A 3.4233 no . 4_564
H12 F3B 3.5585 no . 4_574
H12 O2 3.3864 no . 2_665
H12 O3 2.7167 no . .
H12 H3W 2.6241 no . .
H12 H3W 3.1789 no . 2_655
H12 H8 3.3721 no . 1_565
H4A F1A 3.0627 no . 7_666
H4A C4A 3.2694 no . 7_666
H4A C5A 3.1298 no . 7_666
H4A C6A 3.3559 no . 1_565
H4A C7A 3.5334 no . 1_565
H4A H7A 3.2383 no . 1_565
H4A H11 3.3346 no . 4_575
H4A H4A 3.3858 no . 7_666
H4A H6A 2.9063 no . 1_565
H6A C2A 3.2075 no . 3_666
H6A C4A 3.5498 no . 1_545
H6A C6A 3.4042 no . 3_666
H6A C7A 3.0659 no . 3_666
H6A H7A 3.2851 no . 3_666
H6A H4A 2.9063 no . 1_545
H4B C3B 3.2475 no . 3_676
H4B C4B 3.1958 no . 3_676
H4B C6B 3.0600 no . 1_565
H4B C7B 3.1274 no . 1_565
H4B H3B 3.0955 no . 3_676
H4B H7B 2.6656 no . 1_565
H4B H11 3.5430 no . 4_575
H4B H4B 3.0043 no . 3_676
H4B H6B 2.5316 no . 1_565
H6B C4B 3.3529 no . 1_545
H6B C11 3.3629 no . 4_565
H6B H11 3.3230 no . 4_565
H6B H4B 2.5316 no . 1_545
H6B H6B 3.5856 no . 7_656
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3W O2 . . 2_665 2.760(3) 0.820 2.011 151.6 no
O3 H3W O2 . 2_655 1_565 2.760(3) 0.820 2.011 151.6 no
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Cu1 N1 C8 60.51(16) no . . . .
O1 Cu1 N1 C12 -118.42(16) no . . . .
N1 Cu1 O1 C1 -101.30(16) no . . . .
O1 Cu1 N1 C8 -119.95(16) no . . 2_655 2_655
O1 Cu1 N1 C12 61.12(16) no . . 2_655 2_655
N1 Cu1 O1 C1 67.90(16) no 2_655 . . .
O1 Cu1 N1 C8 -119.95(16) no 2_655 . . .
O1 Cu1 N1 C12 61.12(16) no 2_655 . . .
N1 Cu1 O1 C1 67.90(16) no . . 2_655 2_655
O1 Cu1 N1 C8 60.51(16) no 2_655 . 2_655 2_655
O1 Cu1 N1 C12 -118.42(16) no 2_655 . 2_655 2_655
N1 Cu1 O1 C1 -101.30(16) no 2_655 . 2_655 2_655
Cu1 O1 C1 O2 14.5(4) no . . . .
Cu1 O1 C1 C2A -165.02(15) no . . . .
Cu1 O1 C1 C2B -164.88(13) no . . . .
Cu1 N1 C8 C9 -177.63(17) no . . . .
Cu1 N1 C12 C11 176.36(18) no . . . .
C8 N1 C12 C11 -2.6(4) no . . . .
C12 N1 C8 C9 1.3(4) no . . . .
O1 C1 C2A C3A -14.0(7) no . . . .
O1 C1 C2A C7A 167.6(4) no . . . .
O1 C1 C2B C3B 22.7(6) no . . . .
O1 C1 C2B C7B -160.0(4) no . . . .
O2 C1 C2A C3A 166.4(4) no . . . .
O2 C1 C2A C7A -12.0(8) no . . . .
O2 C1 C2B C3B -156.7(4) no . . . .
O2 C1 C2B C7B 20.6(7) no . . . .
C1 C2A C3A C4A -178.5(5) no . . . .
C1 C2A C7A C6A 178.4(5) no . . . .
C3A C2A C7A C6A -0.0(11) no . . . .
C7A C2A C3A C4A 0.0(11) no . . . .
C1 C2B C3B C4B 177.3(5) no . . . .
C1 C2B C7B C6B -177.4(5) no . . . .
C3B C2B C7B C6B -0.0(10) no . . . .
C7B C2B C3B C4B 0.0(10) no . . . .
C2A C3A C4A C5A 0.0(13) no . . . .
C2B C3B C4B C5B -0.0(12) no . . . .
C3A C4A C5A F1A 172.4(8) no . . . .
C3A C4A C5A C6A -0.0(15) no . . . .
C3B C4B C5B F1B -160.8(9) no . . . .
C3B C4B C5B C6B 0.0(14) no . . . .
F1A C5A C6A C7A -170.1(11) no . . . .
C4A C5A C6A C7A -0.0(16) no . . . .
F1B C5B C6B C7B 163.4(9) no . . . .
C4B C5B C6B C7B -0.0(14) no . . . .
C5A C6A C7A C2A 0.0(14) no . . . .
C5B C6B C7B C2B 0.0(12) no . . . .
N1 C8 C9 C10 1.0(4) no . . . .
C8 C9 C10 C11 -2.1(5) no . . . .
C9 C10 C11 C12 0.9(5) no . . . .
C10 C11 C12 N1 1.5(5) no . . . .
