#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:44:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180353 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/22/7202204.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_7202204
loop_
_publ_author_name
'Smart, Paul'
'Espallargas, Guillermo Mínguez'
'Brammer, Lee'
_publ_section_title
;
 Competition between coordination network and halogen bond network
 formation: towards halogen-bond functionalised network materials using
 copper-iodobenzoate units
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1335
_journal_paper_doi               10.1039/b806765a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C26 H20 Cu I2 N2 O4, C7 H8 O'
_chemical_formula_sum            'C33 H28 Cu I2 N2 O5'
_chemical_formula_weight         849.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 105.636(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9727(17)
_cell_length_b                   22.654(5)
_cell_length_c                   8.7259(19)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.60
_cell_measurement_theta_min      2.64
_cell_volume                     1517.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67100
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20677
_diffrn_reflns_theta_full        28.65
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    2.249
_exptl_absorpt_correction_T_max  0.8769
_exptl_absorpt_correction_T_min  0.7587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.448
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         8986
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0527
_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)+(0.0262P)²+14.3135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                8345
_reflns_number_total             8986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806765a.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7202204
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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 -0.16970(11) 0.24937(4) 0.72522(9) 0.01532(15) Uani 1 1 d . . .
C1 C -0.3203(9) 0.0881(3) 0.5303(8) 0.0208(13) Uani 1 1 d . . .
C2 C -0.2410(9) 0.0332(3) 0.5685(8) 0.0192(13) Uani 1 1 d . . .
H2 H -0.1495 0.0276 0.6629 0.023 Uiso 1 1 calc R . .
C3 C -0.3017(10) -0.0136(3) 0.4617(8) 0.0220(13) Uani 1 1 d . . .
I3 I -0.01957(6) 0.59722(2) 0.70929(5) 0.02372(10) Uani 1 1 d . . .
C4 C -0.4389(11) -0.0070(4) 0.3253(9) 0.0269(15) Uani 1 1 d . . .
H4 H -0.4802 -0.0395 0.2567 0.032 Uiso 1 1 calc R . .
C5 C -0.5139(10) 0.0486(4) 0.2921(9) 0.0256(15) Uani 1 1 d . . .
H5 H -0.6054 0.0545 0.1979 0.031 Uiso 1 1 calc R . .
C6 C -0.4567(9) 0.0954(4) 0.3945(8) 0.0237(12) Uani 1 1 d . . .
H6 H -0.5114 0.1328 0.3716 0.028 Uiso 1 1 calc R . .
C7 C -0.2486(9) 0.1407(3) 0.6332(8) 0.0184(12) Uani 1 1 d . . .
O8 O -0.3217(6) 0.1902(2) 0.5890(6) 0.0180(9) Uani 1 1 d . . .
O9 O -0.1241(7) 0.1350(2) 0.7545(6) 0.0229(10) Uani 1 1 d . . .
C11 C 0.0122(9) 0.4129(3) 0.8596(8) 0.0179(13) Uani 1 1 d . . .
C12 C -0.0372(9) 0.4656(3) 0.7720(8) 0.0175(12) Uani 1 1 d . . .
H12 H -0.1264 0.4657 0.6746 0.021 Uiso 1 1 calc R . .
C13 C 0.0493(9) 0.5175(3) 0.8331(8) 0.0200(13) Uani 1 1 d . . .
I13 I -0.18776(7) -0.09698(2) 0.51867(6) 0.02811(12) Uani 1 1 d . . .
C14 C 0.1829(10) 0.5178(3) 0.9737(9) 0.0242(14) Uani 1 1 d . . .
H14 H 0.2416 0.5534 1.0132 0.029 Uiso 1 1 calc R . .
C15 C 0.2289(10) 0.4653(4) 1.0549(9) 0.0258(15) Uani 1 1 d . . .
H15 H 0.3207 0.4651 1.1505 0.031 Uiso 1 1 calc R . .
C16 C 0.1437(9) 0.4131(3) 0.9996(7) 0.0198(13) Uani 1 1 d . . .
H16 H 0.1758 0.3775 1.0577 0.024 Uiso 1 1 calc R . .
C17 C -0.0808(9) 0.3565(3) 0.7922(8) 0.0173(12) Uani 1 1 d . . .
O18 O -0.2145(7) 0.3574(2) 0.6787(6) 0.0214(10) Uani 1 1 d . . .
O19 O -0.0133(7) 0.3085(2) 0.8584(6) 0.0196(9) Uani 1 1 d . . .
C1L C 0.0361(11) 0.2723(4) 0.3290(9) 0.0253(15) Uani 1 1 d . . .
H1L H -0.0064 0.2883 0.2250 0.030 Uiso 1 1 calc R . .
C2L C -0.0705(10) 0.2701(4) 0.4316(8) 0.0230(14) Uani 1 1 d . . .
H2L H -0.1847 0.2860 0.3971 0.028 Uiso 1 1 calc R . .
N3L N -0.0188(8) 0.2467(3) 0.5747(6) 0.0177(10) Uani 1 1 d . . .
C4L C 0.1419(9) 0.2229(4) 0.6228(8) 0.0215(14) Uani 1 1 d . . .
H4L H 0.1780 0.2050 0.7248 0.026 Uiso 1 1 calc R . .
C5L C 0.2560(11) 0.2238(4) 0.5279(10) 0.0267(15) Uani 1 1 d . . .
H5L H 0.3672 0.2057 0.5642 0.032 Uiso 1 1 calc R . .
C6L C 0.2088(11) 0.2506(4) 0.3814(9) 0.0268(15) Uani 1 1 d . . .
C7L C 0.3418(11) 0.2590(4) 0.2857(10) 0.0298(16) Uani 1 1 d . . .
H7A H 0.3548 0.3017 0.2673 0.036 Uiso 1 1 calc R . .
H7B H 0.4562 0.2438 0.3482 0.036 Uiso 1 1 calc R . .
C8L C 0.2880(10) 0.2271(4) 0.1259(10) 0.0273(15) Uani 1 1 d . . .
H8A H 0.2727 0.1845 0.1436 0.033 Uiso 1 1 calc R . .
H8B H 0.1752 0.2430 0.0616 0.033 Uiso 1 1 calc R . .
C9L C 0.4231(11) 0.2352(4) 0.0378(8) 0.0260(15) Uani 1 1 d . . .
C10L C 0.4173(11) 0.2820(4) -0.0669(9) 0.0276(16) Uani 1 1 d . . .
H10L H 0.3271 0.3105 -0.0823 0.033 Uiso 1 1 calc R . .
C11L C 0.5442(10) 0.2868(3) -0.1487(9) 0.0228(14) Uani 1 1 d . . .
H11L H 0.5364 0.3186 -0.2211 0.027 Uiso 1 1 calc R . .
N12L N 0.6771(7) 0.2487(3) -0.1306(7) 0.0195(10) Uani 1 1 d . . .
C13L C 0.6879(11) 0.2061(4) -0.0235(9) 0.0264(16) Uani 1 1 d . . .
H13L H 0.7838 0.1797 -0.0060 0.032 Uiso 1 1 calc R . .
C14L C 0.5689(12) 0.1976(4) 0.0640(11) 0.034(2) Uani 1 1 d . . .
H14L H 0.5853 0.1669 0.1408 0.041 Uiso 1 1 calc R . .
C1S C 0.2916(10) 1.0142(4) 0.7805(9) 0.0254(15) Uani 1 1 d . . .
C2S C 0.3417(10) 0.9863(4) 0.6577(9) 0.0280(16) Uani 1 1 d . . .
H2S H 0.3633 1.0095 0.5743 0.034 Uiso 1 1 calc R . .
C3S C 0.3609(9) 0.9258(4) 0.6542(9) 0.0291(17) Uani 1 1 d . . .
H3S H 0.3908 0.9073 0.5674 0.035 Uiso 1 1 calc R . .
C4S C 0.3356(10) 0.8921(4) 0.7808(10) 0.0309(18) Uani 1 1 d . . .
H4S H 0.3544 0.8507 0.7837 0.037 Uiso 1 1 calc R . .
C5S C 0.2834(12) 0.9195(4) 0.9007(10) 0.0323(17) Uani 1 1 d . . .
H5S H 0.2610 0.8966 0.9842 0.039 Uiso 1 1 calc R . .
C6S C 0.2631(11) 0.9801(4) 0.9009(8) 0.0289(16) Uani 1 1 d . . .
H6S H 0.2290 0.9984 0.9858 0.035 Uiso 1 1 calc R . .
C7S C 0.2820(11) 1.0806(4) 0.7822(10) 0.0307(17) Uani 1 1 d . . .
H7S1 H 0.3999 1.0967 0.7922 0.037 Uiso 1 1 calc R . .
H7S2 H 0.2057 1.0941 0.6789 0.037 Uiso 1 1 calc R . .
O1S O 0.2178(7) 1.1045(3) 0.9073(7) 0.0330(14) Uani 1 1 d . . .
H1S H 0.1085 1.1054 0.8780 0.040 Uiso 1 1 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 0.0026 0.0014 '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 0.0053 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0095 0.0054 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3357 1.1466 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.5356 1.6412 '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
O8 Cu1 N12L 89.6(2) . 1_456 ?
O8 Cu1 O19 178.6(2) . . ?
N12L Cu1 O19 91.8(2) 1_456 . ?
O8 Cu1 N3L 87.9(2) . . ?
N12L Cu1 N3L 177.5(3) 1_456 . ?
O19 Cu1 N3L 90.6(2) . . ?
C6 C1 C2 120.7(7) . . ?
C6 C1 C7 120.0(7) . . ?
C2 C1 C7 119.2(7) . . ?
C1 C2 C3 117.5(7) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C4 C3 C2 122.3(7) . . ?
C4 C3 I13 119.4(6) . . ?
C2 C3 I13 118.2(5) . . ?
C5 C4 C3 118.1(7) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C6 C5 C4 120.8(7) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 120.6(8) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
O9 C7 O8 122.7(7) . . ?
O9 C7 C1 120.8(7) . . ?
O8 C7 C1 116.5(6) . . ?
C7 O8 Cu1 105.0(4) . . ?
C16 C11 C12 120.7(7) . . ?
C16 C11 C17 121.4(6) . . ?
C12 C11 C17 117.8(6) . . ?
C13 C12 C11 117.9(6) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C14 C13 C12 121.6(7) . . ?
C14 C13 I3 118.8(5) . . ?
C12 C13 I3 119.6(5) . . ?
C15 C14 C13 118.9(7) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 121.3(7) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 119.7(7) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
O18 C17 O19 122.6(7) . . ?
O18 C17 C11 121.3(6) . . ?
O19 C17 C11 116.1(6) . . ?
C17 O19 Cu1 100.8(4) . . ?
C2L C1L C6L 119.2(7) . . ?
C2L C1L H1L 120.4 . . ?
C6L C1L H1L 120.4 . . ?
N3L C2L C1L 122.4(7) . . ?
N3L C2L H2L 118.8 . . ?
C1L C2L H2L 118.8 . . ?
C2L N3L C4L 119.0(6) . . ?
C2L N3L Cu1 121.3(5) . . ?
C4L N3L Cu1 119.7(4) . . ?
N3L C4L C5L 122.0(7) . . ?
N3L C4L H4L 119.0 . . ?
C5L C4L H4L 119.0 . . ?
C6L C5L C4L 120.2(7) . . ?
C6L C5L H5L 119.9 . . ?
C4L C5L H5L 119.9 . . ?
C5L C6L C1L 116.9(7) . . ?
C5L C6L C7L 120.5(7) . . ?
C1L C6L C7L 122.5(7) . . ?
C8L C7L C6L 112.0(7) . . ?
C8L C7L H7A 109.2 . . ?
C6L C7L H7A 109.2 . . ?
C8L C7L H7B 109.2 . . ?
C6L C7L H7B 109.2 . . ?
H7A C7L H7B 107.9 . . ?
C9L C8L C7L 110.4(7) . . ?
C9L C8L H8A 109.6 . . ?
C7L C8L H8A 109.6 . . ?
C9L C8L H8B 109.6 . . ?
C7L C8L H8B 109.6 . . ?
H8A C8L H8B 108.1 . . ?
C10L C9L C14L 116.5(7) . . ?
C10L C9L C8L 122.0(8) . . ?
C14L C9L C8L 121.4(7) . . ?
C11L C10L C9L 119.8(7) . . ?
C11L C10L H10L 120.1 . . ?
C9L C10L H10L 120.1 . . ?
N12L C11L C10L 123.3(7) . . ?
N12L C11L H11L 118.3 . . ?
C10L C11L H11L 118.3 . . ?
C13L N12L C11L 116.7(6) . . ?
C13L N12L Cu1 121.2(5) . 1_654 ?
C11L N12L Cu1 121.6(5) . 1_654 ?
N12L C13L C14L 124.4(7) . . ?
N12L C13L H13L 117.8 . . ?
C14L C13L H13L 117.8 . . ?
C13L C14L C9L 119.1(7) . . ?
C13L C14L H14L 120.5 . . ?
C9L C14L H14L 120.5 . . ?
C6S C1S C2S 118.5(8) . . ?
C6S C1S C7S 122.4(7) . . ?
C2S C1S C7S 119.0(7) . . ?
C3S C2S C1S 121.6(8) . . ?
C3S C2S H2S 119.2 . . ?
C1S C2S H2S 119.2 . . ?
C2S C3S C4S 118.8(7) . . ?
C2S C3S H3S 120.6 . . ?
C4S C3S H3S 120.6 . . ?
C5S C4S C3S 119.5(9) . . ?
C5S C4S H4S 120.2 . . ?
C3S C4S H4S 120.2 . . ?
C4S C5S C6S 120.6(8) . . ?
C4S C5S H5S 119.7 . . ?
C6S C5S H5S 119.7 . . ?
C1S C6S C5S 121.0(7) . . ?
C1S C6S H6S 119.5 . . ?
C5S C6S H6S 119.5 . . ?
O1S C7S C1S 114.4(7) . . ?
O1S C7S H7S1 108.7 . . ?
C1S C7S H7S1 108.7 . . ?
O1S C7S H7S2 108.7 . . ?
C1S C7S H7S2 108.7 . . ?
H7S1 C7S H7S2 107.6 . . ?
C7S O1S H1S 109.5 . . ?
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 O8 1.975(5) . ?
Cu1 N12L 1.976(6) 1_456 ?
Cu1 O19 1.980(5) . ?
Cu1 N3L 2.007(5) . ?
C1 C6 1.385(10) . ?
C1 C2 1.395(10) . ?
C1 C7 1.507(10) . ?
C2 C3 1.409(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(11) . ?
C3 I13 2.096(8) . ?
I3 C13 2.101(7) . ?
C4 C5 1.390(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O9 1.247(9) . ?
C7 O8 1.276(9) . ?
C11 C16 1.379(8) . ?
C11 C12 1.415(10) . ?
C11 C17 1.515(10) . ?
C12 C13 1.393(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(10) . ?
C14 C15 1.381(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O18 1.244(8) . ?
C17 O19 1.281(9) . ?
C1L C2L 1.392(10) . ?
C1L C6L 1.416(12) . ?
C1L H1L 0.9500 . ?
C2L N3L 1.316(8) . ?
C2L H2L 0.9500 . ?
N3L C4L 1.349(9) . ?
C4L C5L 1.385(10) . ?
C4L H4L 0.9500 . ?
C5L C6L 1.374(11) . ?
C5L H5L 0.9500 . ?
C6L C7L 1.527(11) . ?
C7L C8L 1.526(12) . ?
C7L H7A 0.9900 . ?
C7L H7B 0.9900 . ?
C8L C9L 1.494(11) . ?
C8L H8A 0.9900 . ?
C8L H8B 0.9900 . ?
C9L C10L 1.392(10) . ?
C9L C14L 1.409(12) . ?
C10L C11L 1.391(10) . ?
C10L H10L 0.9500 . ?
C11L N12L 1.342(9) . ?
C11L H11L 0.9500 . ?
N12L C13L 1.331(10) . ?
N12L Cu1 1.976(6) 1_654 ?
C13L C14L 1.382(10) . ?
C13L H13L 0.9500 . ?
C14L H14L 0.9500 . ?
C1S C6S 1.371(11) . ?
C1S C2S 1.392(11) . ?
C1S C7S 1.508(12) . ?
C2S C3S 1.382(13) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.400(12) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.374(11) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.382(13) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S O1S 1.430(10) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
O1S H1S 0.8400 . ?
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
C6 C1 C2 C3 1.7(10) . . . . ?
C7 C1 C2 C3 -174.4(6) . . . . ?
C1 C2 C3 C4 -2.0(11) . . . . ?
C1 C2 C3 I13 -178.9(5) . . . . ?
C2 C3 C4 C5 2.1(11) . . . . ?
I13 C3 C4 C5 178.9(6) . . . . ?
C3 C4 C5 C6 -1.9(12) . . . . ?
C4 C5 C6 C1 1.7(11) . . . . ?
C2 C1 C6 C5 -1.7(11) . . . . ?
C7 C1 C6 C5 174.5(7) . . . . ?
C6 C1 C7 O9 -178.9(6) . . . . ?
C2 C1 C7 O9 -2.7(10) . . . . ?
C6 C1 C7 O8 1.0(9) . . . . ?
C2 C1 C7 O8 177.2(6) . . . . ?
O9 C7 O8 Cu1 9.9(8) . . . . ?
C1 C7 O8 Cu1 -169.9(5) . . . . ?
N12L Cu1 O8 C7 -96.7(4) 1_456 . . . ?
N3L Cu1 O8 C7 82.6(4) . . . . ?
C16 C11 C12 C13 -1.0(10) . . . . ?
C17 C11 C12 C13 -179.4(6) . . . . ?
C11 C12 C13 C14 1.5(10) . . . . ?
C11 C12 C13 I3 -179.5(5) . . . . ?
C12 C13 C14 C15 -0.7(11) . . . . ?
I3 C13 C14 C15 -179.7(6) . . . . ?
C13 C14 C15 C16 -0.5(12) . . . . ?
C12 C11 C16 C15 -0.2(10) . . . . ?
C17 C11 C16 C15 178.2(7) . . . . ?
C14 C15 C16 C11 1.0(11) . . . . ?
C16 C11 C17 O18 169.9(6) . . . . ?
C12 C11 C17 O18 -11.7(10) . . . . ?
C16 C11 C17 O19 -10.2(9) . . . . ?
C12 C11 C17 O19 168.1(6) . . . . ?
O18 C17 O19 Cu1 2.5(7) . . . . ?
C11 C17 O19 Cu1 -177.3(5) . . . . ?
N12L Cu1 O19 C17 -91.8(4) 1_456 . . . ?
N3L Cu1 O19 C17 88.9(4) . . . . ?
C6L C1L C2L N3L -2.2(12) . . . . ?
C1L C2L N3L C4L -1.4(12) . . . . ?
C1L C2L N3L Cu1 175.6(6) . . . . ?
O8 Cu1 N3L C2L 72.0(6) . . . . ?
O19 Cu1 N3L C2L -108.1(6) . . . . ?
O8 Cu1 N3L C4L -111.0(6) . . . . ?
O19 Cu1 N3L C4L 68.9(6) . . . . ?
C2L N3L C4L C5L 1.8(12) . . . . ?
Cu1 N3L C4L C5L -175.2(6) . . . . ?
N3L C4L C5L C6L 1.6(13) . . . . ?
C4L C5L C6L C1L -5.1(12) . . . . ?
C4L C5L C6L C7L 171.9(8) . . . . ?
C2L C1L C6L C5L 5.4(12) . . . . ?
C2L C1L C6L C7L -171.5(8) . . . . ?
C5L C6L C7L C8L 119.2(9) . . . . ?
C1L C6L C7L C8L -64.0(10) . . . . ?
C6L C7L C8L C9L -178.7(7) . . . . ?
C7L C8L C9L C10L -90.4(9) . . . . ?
C7L C8L C9L C14L 85.6(10) . . . . ?
C14L C9L C10L C11L 5.2(12) . . . . ?
C8L C9L C10L C11L -178.6(7) . . . . ?
C9L C10L C11L N12L -1.3(13) . . . . ?
C10L C11L N12L C13L -2.7(12) . . . . ?
C10L C11L N12L Cu1 169.5(6) . . . 1_654 ?
C11L N12L C13L C14L 2.5(13) . . . . ?
Cu1 N12L C13L C14L -169.7(7) 1_654 . . . ?
N12L C13L C14L C9L 1.6(15) . . . . ?
C10L C9L C14L C13L -5.3(13) . . . . ?
C8L C9L C14L C13L 178.4(8) . . . . ?
C6S C1S C2S C3S 0.8(11) . . . . ?
C7S C1S C2S C3S 176.8(7) . . . . ?
C1S C2S C3S C4S -2.5(11) . . . . ?
C2S C3S C4S C5S 3.5(11) . . . . ?
C3S C4S C5S C6S -2.8(13) . . . . ?
C2S C1S C6S C5S -0.1(12) . . . . ?
C7S C1S C6S C5S -176.0(8) . . . . ?
C4S C5S C6S C1S 1.1(13) . . . . ?
C6S C1S C7S O1S -8.2(11) . . . . ?
C2S C1S C7S O1S 176.0(7) . . . . ?
