#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:01:26 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177831 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/79/7037915.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_7037915
loop_
_publ_author_name
'Takahashi, Kiyonori'
'Hoshino, Norihisa'
'Takeda, Takashi'
'Satomi, Koichiro'
'Suzuki, Yasutaka'
'Noro, Shin-Ichiro'
'Nakamura, Takayoshi'
'Kawamata, Jun'
'Akutagawa, Tomoyuki'
_publ_section_title
;
 The crystal design of polar one-dimensional hydrogen-bonded copper
 coordination complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3398
_journal_page_last               3406
_journal_paper_doi               10.1039/c5dt04865f
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C24 H20 Cu I2 N2 O5'
_chemical_formula_sum            'C24 H20 Cu I2 N2 O5'
_chemical_formula_weight         733.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'by CrystalStructure 4.1'
_audit_update_record
;
2016-01-06 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 118.750(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   15.4024(7)
_cell_length_b                   5.8321(3)
_cell_length_c                   15.4255(7)
_cell_measurement_reflns_used    2242
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.06
_cell_measurement_theta_min      3.33
_cell_volume                     1214.83(11)
_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    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_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  0.1283
_diffrn_reflns_laue_measured_fraction_full 0.986
_diffrn_reflns_laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6044
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.158
_diffrn_reflns_theta_min         3.332
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.547
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             706.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.27
_refine_diff_density_min         -2.89
_refine_ls_abs_structure_details
;
 Flack x determined using 387 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2090
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0945
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1271P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2231
_refine_ls_wR_factor_ref         0.2522
_reflns_number_gt                1471
_reflns_number_total             2090
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5dt04865f2.cif
_cod_data_source_block           Crystal4
_cod_depositor_comments
'Adding full bibliography for 7037912--7037917.cif.'
_cod_original_cell_volume        1214.84(11)
_cod_database_code               7037915
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,-Z
3 1/2+X,1/2+Y,1/2+Z
4 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
I1 I 0.67031(12) 0.0548(5) 0.02568(10) 0.0484(6) Uani 1 4 d .
Cu1 Cu 0.5 0.1699(10) 0.5 0.0359(13) Uani 1 2 d .
O1 O 0.5117(13) 0.148(3) 0.3796(12) 0.035(4) Uani 1 4 d .
O2 O 0.5405(13) 0.533(4) 0.3714(11) 0.041(5) Uani 1 4 d .
O3 O 0.5 -0.209(5) 0.5 0.037(6) Uani 1 2 d .
N1 N 0.3543(16) 0.217(4) 0.4204(14) 0.034(4) Uani 1 4 d .
C1 C 0.537(2) 0.331(6) 0.346(2) 0.046(8) Uani 1 4 d .
C2 C 0.575(2) 0.259(5) 0.275(2) 0.037(5) Uani 1 4 d .
C3 C 0.6093(19) 0.048(6) 0.2721(17) 0.039(5) Uani 1 4 d .
C4 C 0.6407(19) -0.010(4) 0.2045(19) 0.039(6) Uani 1 4 d .
C5 C 0.633(2) 0.153(5) 0.1344(18) 0.039(6) Uani 1 4 d .
C6 C 0.5938(19) 0.376(5) 0.1328(19) 0.034(5) Uani 1 4 d .
C7 C 0.5670(19) 0.421(5) 0.2042(18) 0.038(6) Uani 1 4 d .
C8 C 0.2891(17) 0.067(7) 0.4219(16) 0.038(5) Uani 1 4 d .
C9 C 0.1868(18) 0.088(5) 0.3650(18) 0.038(6) Uani 1 4 d .
C10 C 0.150(2) 0.280(6) 0.3075(17) 0.042(6) Uani 1 4 d .
C11 C 0.212(2) 0.436(5) 0.306(2) 0.042(6) Uani 1 4 d .
C12 C 0.313(2) 0.417(5) 0.3651(16) 0.040(6) Uani 1 4 d .
H3A H 0.49529 -0.25684 0.54891 0.0444 Uiso 1 4 calc R
H3 H 0.61199 -0.06459 0.31786 0.0468 Uiso 1 4 calc R
H4 H 0.66696 -0.15785 0.2056 0.0467 Uiso 1 4 calc R
H6 H 0.58653 0.48675 0.08478 0.0413 Uiso 1 4 calc R
H7 H 0.54179 0.56901 0.2056 0.0459 Uiso 1 4 calc R
H8 H 0.3143 -0.06198 0.46455 0.0460 Uiso 1 4 calc R
H9 H 0.14376 -0.0275 0.36591 0.0451 Uiso 1 4 calc R
H10 H 0.08022 0.30188 0.26897 0.0509 Uiso 1 4 calc R
H11 H 0.18675 0.56424 0.26333 0.0508 Uiso 1 4 calc R
H12 H 0.3547 0.53967 0.36846 0.0480 Uiso 1 4 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)
;
Cu Cu -1.9646 0.5888
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.3257 6.8362
;
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)
;
O O 0.0492 0.0322
;
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_3
O1 Cu1 O1 172.5(9) yes . 2_656
O1 Cu1 O3 86.2(6) yes . .
O1 Cu1 N1 90.8(9) yes . .
O1 Cu1 N1 90.2(9) yes . 2_656
O1 Cu1 O3 86.2(6) yes 2_656 .
O1 Cu1 N1 90.2(9) yes 2_656 .
O1 Cu1 N1 90.8(9) yes 2_656 2_656
O3 Cu1 N1 97.9(6) yes . .
O3 Cu1 N1 97.9(6) yes . 2_656
N1 Cu1 N1 164.1(9) yes . 2_656
Cu1 O1 C1 119.9(19) yes . .
Cu1 N1 C8 122.0(17) yes . .
Cu1 N1 C12 122.6(19) yes . .
C8 N1 C12 115(2) yes . .
O1 C1 O2 128(3) yes . .
O1 C1 C2 110(3) yes . .
O2 C1 C2 121(3) yes . .
C1 C2 C3 124(3) yes . .
C1 C2 C7 117(3) yes . .
C3 C2 C7 119(3) yes . .
C2 C3 C4 122(3) yes . .
C3 C4 C5 119(3) yes . .
I1 C5 C4 119(2) yes . .
I1 C5 C6 121(2) yes . .
C4 C5 C6 120(3) yes . .
C5 C6 C7 117(3) yes . .
C2 C7 C6 123(3) yes . .
N1 C8 C9 124(3) yes . .
C8 C9 C10 118(3) yes . .
C9 C10 C11 119(3) yes . .
C10 C11 C12 122(3) yes . .
N1 C12 C11 121(3) yes . .
Cu1 O3 H3A 109.409 no . .
Cu1 O3 H3A 109.409 no . 2_656
H3A O3 H3A 141.183 no . 2_656
C2 C3 H3 118.999 no . .
C4 C3 H3 118.975 no . .
C3 C4 H4 120.456 no . .
C5 C4 H4 120.435 no . .
C5 C6 H6 121.584 no . .
C7 C6 H6 121.590 no . .
C2 C7 H7 118.481 no . .
C6 C7 H7 118.474 no . .
N1 C8 H8 117.942 no . .
C9 C8 H8 117.942 no . .
C8 C9 H9 120.882 no . .
C10 C9 H9 120.878 no . .
C9 C10 H10 120.423 no . .
C11 C10 H10 120.432 no . .
C10 C11 H11 119.029 no . .
C12 C11 H11 119.035 no . .
N1 C12 H12 119.640 no . .
C11 C12 H12 119.642 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_2
I1 C5 2.09(3) yes .
Cu1 O1 1.95(2) yes .
Cu1 O1 1.95(2) yes 2_656
Cu1 O3 2.21(3) yes .
Cu1 N1 1.99(2) yes .
Cu1 N1 1.99(2) yes 2_656
O1 C1 1.32(4) yes .
O2 C1 1.24(4) yes .
N1 C8 1.34(4) yes .
N1 C12 1.40(3) yes .
C1 C2 1.52(6) yes .
C2 C3 1.35(5) yes .
C2 C7 1.40(4) yes .
C3 C4 1.39(5) yes .
C4 C5 1.40(4) yes .
C5 C6 1.43(4) yes .
C6 C7 1.38(5) yes .
C8 C9 1.39(3) yes .
C9 C10 1.37(4) yes .
C10 C11 1.33(5) yes .
C11 C12 1.37(4) yes .
O3 H3A 0.840 no .
O3 H3A 0.840 no 2_656
C3 H3 0.950 no .
C4 H4 0.950 no .
C6 H6 0.950 no .
C7 H7 0.950 no .
C8 H8 0.950 no .
C9 H9 0.950 no .
C10 H10 0.950 no .
C11 H11 0.950 no .
C12 H12 0.950 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_2
Cu1 O2 3.16(2) no .
Cu1 O2 3.16(2) no 2_656
Cu1 C1 2.86(4) no 2_656
Cu1 C8 2.93(3) no 2_656
Cu1 C12 2.99(3) no 2_656
O1 C3 2.78(4) no .
O1 C7 3.58(4) no .
O1 C8 3.16(2) no 2_656
O1 C12 3.35(4) no .
O2 N1 3.37(3) no 2_656
O2 C7 2.87(4) no .
O2 C12 3.53(4) no .
O3 C8 3.29(3) no .
O3 C8 3.29(3) no 2_656
N1 C1 3.58(5) no .
N1 C1 3.23(3) no 2_656
N1 C10 2.80(3) no .
C2 C5 2.79(5) no .
C3 C6 2.80(4) no .
C4 C7 2.76(4) no .
C8 C11 2.68(4) no .
C9 C12 2.73(4) no .
O1 C10 3.49(3) no 4_545
O1 C11 3.48(3) no 4_545
O2 O3 2.79(3) no 1_565
O2 C10 3.24(3) no 4_555
O3 O2 2.79(3) no 1_545
O3 O2 2.79(3) no 2_646
O3 C12 3.41(3) no 1_545
O3 C12 3.41(3) no 2_646
N1 C11 3.54(4) no 4_545
C4 C7 3.51(4) no 1_545
C7 C4 3.51(4) no 1_565
C8 C11 3.59(5) no 4_545
C10 O1 3.49(3) no 4_555
C10 O2 3.24(3) no 4_545
C11 O1 3.48(3) no 4_555
C11 N1 3.54(4) no 4_555
C11 C8 3.59(5) no 4_555
C12 O3 3.41(3) no 1_565
I1 H4 3.0629 no .
I1 H6 3.1581 no .
Cu1 H8 2.9672 no .
Cu1 H8 2.9672 no 2_656
Cu1 H12 3.0672 no .
Cu1 H12 3.0672 no 2_656
O1 H3A 2.6296 no 2_656
O1 H3 2.4986 no .
O1 H8 2.8743 no 2_656
O1 H12 3.2709 no .
O2 H7 2.5759 no .
O2 H12 2.8410 no .
O2 H12 3.5320 no 2_656
O3 H8 2.7768 no .
O3 H8 2.7768 no 2_656
N1 H3A 3.4849 no .
N1 H3A 3.4893 no 2_656
N1 H9 3.2614 no .
N1 H11 3.2580 no .
C1 H3 2.7029 no .
C1 H7 2.6040 no .
C1 H8 3.5447 no 2_656
C1 H12 3.2338 no .
C2 H4 3.2458 no .
C2 H6 3.3015 no .
C3 H7 3.2157 no .
C4 H6 3.3182 no .
C5 H3 3.2588 no .
C5 H7 3.2495 no .
C6 H4 3.3149 no .
C7 H3 3.2264 no .
C8 H3A 3.3918 no .
C8 H10 3.2392 no .
C8 H12 3.1789 no .
C9 H11 3.1890 no .
C10 H8 3.2205 no .
C10 H12 3.2074 no .
C11 H9 3.1949 no .
C12 H8 3.1796 no .
C12 H10 3.2199 no .
H3A H3 3.3879 no 2_656
H3A H8 2.6956 no .
H3A H8 3.2437 no 2_656
H3 H4 2.3285 no .
H3 H8 2.9815 no 2_656
H6 H7 2.3268 no .
H8 H9 2.3261 no .
H9 H10 2.3401 no .
H10 H11 2.2756 no .
H11 H12 2.3036 no .
I1 H8 3.5797 no 3_554
I1 H9 3.3474 no 3_554
Cu1 H3A 3.4358 no 1_565
Cu1 H3A 3.4358 no 2_666
O1 H10 2.8650 no 4_545
O1 H11 2.8214 no 4_545
O2 H3A 3.3638 no 1_565
O2 H3A 1.9915 no 2_666
O2 H3 2.8760 no 1_565
O2 H8 3.3959 no 2_666
O2 H9 3.4045 no 4_555
O2 H10 2.5944 no 4_555
O3 H12 2.6279 no 1_545
O3 H12 2.6279 no 2_646
N1 H11 2.7390 no 4_545
C1 H3A 3.0731 no 2_666
C1 H9 3.2245 no 4_555
C1 H10 3.5856 no 4_545
C1 H10 3.3012 no 4_555
C1 H11 3.4035 no 4_545
C2 H9 3.2519 no 4_555
C2 H10 3.4260 no 4_545
C3 H7 2.9853 no 1_545
C3 H10 3.0336 no 4_545
C4 H4 3.3105 no 4_655
C4 H6 3.3534 no 1_545
C4 H7 2.8951 no 1_545
C5 H4 3.0771 no 4_655
C6 H4 2.9527 no 1_565
C6 H4 3.3150 no 4_655
C6 H6 3.2305 no 2_655
C7 H3 3.3735 no 1_565
C7 H4 2.8931 no 1_565
C7 H9 2.9011 no 4_555
C7 H10 3.3381 no 4_555
C8 H11 3.0541 no 4_545
C8 H12 3.4581 no 1_545
C9 H7 3.1469 no 4_545
C9 H11 3.4338 no 1_545
C9 H11 3.3823 no 4_545
C9 H12 3.3526 no 4_545
C10 H3A 3.5332 no 3_454
C10 H7 3.1120 no 4_545
C10 H11 3.4306 no 4_545
C10 H12 3.0262 no 4_545
C11 H9 3.5626 no 1_565
C11 H11 3.1414 no 4_545
C11 H12 3.3157 no 4_545
C12 H3A 3.4499 no 1_565
C12 H3A 3.2177 no 2_666
C12 H8 3.4012 no 1_565
C12 H11 2.8567 no 4_545
H3A Cu1 3.4358 no 1_545
H3A O2 3.3638 no 1_545
H3A O2 1.9915 no 2_646
H3A C1 3.0731 no 2_646
H3A C10 3.5332 no 3_545
H3A C12 3.4499 no 1_545
H3A C12 3.2177 no 2_646
H3A H10 3.0133 no 3_545
H3A H12 2.8368 no 1_545
H3A H12 2.3534 no 2_646
H3 O2 2.8760 no 1_545
H3 C7 3.3735 no 1_545
H3 H7 2.6330 no 1_545
H3 H10 2.7112 no 4_545
H4 C4 3.3105 no 4_645
H4 C5 3.0771 no 4_645
H4 C6 2.9527 no 1_545
H4 C6 3.3150 no 4_645
H4 C7 2.8931 no 1_545
H4 H6 2.6615 no 1_545
H4 H7 2.5009 no 1_545
H6 C4 3.3534 no 1_565
H6 C6 3.2305 no 2_655
H6 H4 2.6615 no 1_565
H6 H6 2.6906 no 2_655
H7 C3 2.9853 no 1_565
H7 C4 2.8951 no 1_565
H7 C9 3.1469 no 4_555
H7 C10 3.1121 no 4_555
H7 H3 2.6330 no 1_565
H7 H4 2.5009 no 1_565
H7 H9 2.5824 no 4_555
H7 H10 2.4978 no 4_555
H8 I1 3.5797 no 3_445
H8 O2 3.3959 no 2_646
H8 C12 3.4012 no 1_545
H8 H11 3.5185 no 1_545
H8 H11 3.5838 no 4_545
H8 H12 2.9781 no 1_545
H9 I1 3.3474 no 3_445
H9 O2 3.4045 no 4_545
H9 C1 3.2245 no 4_545
H9 C2 3.2519 no 4_545
H9 C7 2.9011 no 4_545
H9 C11 3.5626 no 1_545
H9 H7 2.5824 no 4_545
H9 H11 3.1015 no 1_545
H10 O1 2.8650 no 4_555
H10 O2 2.5944 no 4_545
H10 C1 3.3012 no 4_545
H10 C1 3.5856 no 4_555
H10 C2 3.4260 no 4_555
H10 C3 3.0336 no 4_555
H10 C7 3.3381 no 4_545
H10 H3A 3.0133 no 3_454
H10 H3 2.7112 no 4_555
H10 H7 2.4978 no 4_545
H10 H12 3.1435 no 4_545
H11 O1 2.8214 no 4_555
H11 N1 2.7390 no 4_555
H11 C1 3.4035 no 4_555
H11 C8 3.0541 no 4_555
H11 C9 3.4338 no 1_565
H11 C9 3.3823 no 4_555
H11 C10 3.4306 no 4_555
H11 C11 3.1414 no 4_555
H11 C12 2.8567 no 4_555
H11 H8 3.5185 no 1_565
H11 H8 3.5838 no 4_555
H11 H9 3.1015 no 1_565
H11 H12 3.5569 no 4_545
H11 H12 3.3136 no 4_555
H12 O3 2.6279 no 1_565
H12 C8 3.4581 no 1_565
H12 C9 3.3526 no 4_555
H12 C10 3.0262 no 4_555
H12 C11 3.3157 no 4_555
H12 H3A 2.8368 no 1_565
H12 H3A 2.3534 no 2_666
H12 H8 2.9781 no 1_565
H12 H10 3.1435 no 4_555
H12 H11 3.3136 no 4_545
H12 H11 3.5569 no 4_555
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_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 H3A O2 . 2_646 2.79(3) 0.840 1.992 158.1 no
O3 H3A O2 2_656 1_545 2.79(3) 0.840 1.992 158.1 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_3
_geom_torsion_site_symmetry_4
O3 Cu1 O1 C1 -165.4(12) no . . .
O1 Cu1 N1 C8 116.5(17) no . . .
O1 Cu1 N1 C12 -68.6(17) no . . .
N1 Cu1 O1 C1 96.7(13) no . . .
O1 Cu1 N1 C8 -56.1(17) no . 2_656 2_656
O1 Cu1 N1 C12 118.9(17) no . 2_656 2_656
N1 Cu1 O1 C1 -67.5(13) no 2_656 . .
O3 Cu1 O1 C1 -165.4(12) no . 2_656 2_656
O1 Cu1 N1 C8 -56.1(17) no 2_656 . .
O1 Cu1 N1 C12 118.9(17) no 2_656 . .
N1 Cu1 O1 C1 -67.5(13) no . 2_656 2_656
O1 Cu1 N1 C8 116.5(17) no 2_656 2_656 2_656
O1 Cu1 N1 C12 -68.6(17) no 2_656 2_656 2_656
N1 Cu1 O1 C1 96.7(13) no 2_656 2_656 2_656
O3 Cu1 N1 C8 30.2(17) no . . .
O3 Cu1 N1 C12 -154.9(15) no . . .
O3 Cu1 N1 C8 30.2(17) no . 2_656 2_656
O3 Cu1 N1 C12 -154.9(15) no . 2_656 2_656
Cu1 O1 C1 O2 -13(4) no . . .
Cu1 O1 C1 C2 161.2(11) no . . .
Cu1 N1 C8 C9 -177.6(18) no . . .
Cu1 N1 C12 C11 175.7(17) no . . .
C8 N1 C12 C11 -9(4) no . . .
C12 N1 C8 C9 7(4) no . . .
O1 C1 C2 C3 -21(3) no . . .
O1 C1 C2 C7 154.6(19) no . . .
O2 C1 C2 C3 154(2) no . . .
O2 C1 C2 C7 -31(3) no . . .
C1 C2 C3 C4 179(2) no . . .
C1 C2 C7 C6 -177(2) no . . .
C3 C2 C7 C6 -1(4) no . . .
C7 C2 C3 C4 3(4) no . . .
C2 C3 C4 C5 -2(3) no . . .
C3 C4 C5 I1 -175.1(18) no . . .
C3 C4 C5 C6 0(3) no . . .
I1 C5 C6 C7 176.8(14) no . . .
C4 C5 C6 C7 2(3) no . . .
C5 C6 C7 C2 -1(3) no . . .
N1 C8 C9 C10 -4(5) no . . .
C8 C9 C10 C11 2(4) no . . .
C9 C10 C11 C12 -4(5) no . . .
C10 C11 C12 N1 8(5) no . . .
