#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:44:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180353 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/22/7202201.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_7202201
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         'C40 H40 Cu2 I4 N4 O8'
_chemical_formula_sum            'C40 H40 Cu2 I4 N4 O8'
_chemical_formula_weight         1339.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                92.82(4)
_cell_angle_beta                 103.47(4)
_cell_angle_gamma                117.75(3)
_cell_formula_units_Z            1
_cell_length_a                   9.6600(19)
_cell_length_b                   10.260(2)
_cell_length_c                   12.929(9)
_cell_measurement_reflns_used    7815
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.201
_cell_measurement_theta_min      4.990
_cell_volume                     1084.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.929
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20692
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.67
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    3.883
_exptl_absorpt_correction_T_max  0.8601
_exptl_absorpt_correction_T_min  0.6124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.153
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         6245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0498P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                5070
_reflns_number_total             6245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806765a.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1084.2(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202201
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 0.13913(4) 0.55118(4) 1.08019(3) 0.01313(9) Uani 1 1 d . . .
C1 C 0.2645(4) 0.6859(3) 0.7970(2) 0.0169(6) Uani 1 1 d . . .
C2 C 0.1849(4) 0.6759(4) 0.6903(2) 0.0174(6) Uani 1 1 d . . .
H2 H 0.0689 0.6265 0.6652 0.021 Uiso 1 1 calc R . .
C3 C 0.2774(4) 0.7391(4) 0.6216(2) 0.0206(7) Uani 1 1 d . . .
I1 I 0.15840(3) 0.72871(3) 0.461042(16) 0.02803(7) Uani 1 1 d . . .
C4 C 0.4475(5) 0.8097(4) 0.6567(3) 0.0305(8) Uani 1 1 d . . .
H4 H 0.5095 0.8529 0.6083 0.037 Uiso 1 1 calc R . .
C5 C 0.5250(5) 0.8162(5) 0.7623(3) 0.0349(9) Uani 1 1 d . . .
H5 H 0.6408 0.8621 0.7867 0.042 Uiso 1 1 calc R . .
C6 C 0.4328(4) 0.7552(4) 0.8332(3) 0.0256(7) Uani 1 1 d . . .
H6 H 0.4859 0.7613 0.9065 0.031 Uiso 1 1 calc R . .
C7 C 0.1656(4) 0.6226(3) 0.8741(2) 0.0157(6) Uani 1 1 d . . .
O1 O 0.2448(3) 0.6428(3) 0.97026(17) 0.0222(5) Uani 1 1 d . . .
O2 O 0.0125(3) 0.5534(3) 0.83531(17) 0.0234(5) Uani 1 1 d . . .
C11 C 0.0457(4) 0.1524(3) 0.9005(2) 0.0160(6) Uani 1 1 d . . .
C12 C -0.0450(4) 0.0723(3) 0.7962(2) 0.0164(6) Uani 1 1 d . . .
H12 H -0.1240 0.0932 0.7533 0.020 Uiso 1 1 calc R . .
C13 C -0.0176(4) -0.0391(4) 0.7560(2) 0.0178(6) Uani 1 1 d . . .
I2 I -0.14037(3) -0.15094(2) 0.596306(15) 0.01909(7) Uani 1 1 d . . .
C14 C 0.0974(4) -0.0700(4) 0.8204(3) 0.0216(7) Uani 1 1 d . . .
H14 H 0.1143 -0.1473 0.7929 0.026 Uiso 1 1 calc R . .
C15 C 0.1867(4) 0.0108(4) 0.9239(3) 0.0218(7) Uani 1 1 d . . .
H15 H 0.2646 -0.0108 0.9674 0.026 Uiso 1 1 calc R . .
C16 C 0.1621(4) 0.1230(4) 0.9635(2) 0.0194(6) Uani 1 1 d . . .
H16 H 0.2248 0.1804 1.0340 0.023 Uiso 1 1 calc R . .
C17 C 0.0190(4) 0.2739(3) 0.9426(2) 0.0151(6) Uani 1 1 d . . .
O11 O -0.1051(3) 0.2788(3) 0.89047(18) 0.0232(5) Uani 1 1 d . . .
O12 O 0.1253(3) 0.3633(3) 1.02623(17) 0.0205(5) Uani 1 1 d . . .
N1L N 0.3717(3) 0.6268(3) 1.20503(18) 0.0141(5) Uani 1 1 d . . .
C2L C 0.4977(4) 0.6126(4) 1.1670(2) 0.0201(6) Uani 1 1 d . . .
H2L1 H 0.5254 0.6748 1.1111 0.024 Uiso 1 1 calc R . .
H2L2 H 0.4545 0.5070 1.1340 0.024 Uiso 1 1 calc R . .
C3L C 0.6537(4) 0.6635(4) 1.2626(2) 0.0228(7) Uani 1 1 d . . .
H3L1 H 0.6756 0.5789 1.2711 0.027 Uiso 1 1 calc R . .
H3L2 H 0.7483 0.7458 1.2464 0.027 Uiso 1 1 calc R . .
N4L N 0.6359(3) 0.7144(3) 1.3629(2) 0.0196(5) Uani 1 1 d . . .
C5L C 0.3366(4) 0.5343(4) 1.2897(2) 0.0198(6) Uani 1 1 d . . .
H5L1 H 0.2941 0.4282 1.2587 0.024 Uiso 1 1 calc R . .
H5L2 H 0.2519 0.5412 1.3168 0.024 Uiso 1 1 calc R . .
C6L C 0.4939(4) 0.5895(4) 1.3842(2) 0.0246(7) Uani 1 1 d . . .
H6L1 H 0.4775 0.6226 1.4513 0.030 Uiso 1 1 calc R . .
H6L2 H 0.5162 0.5055 1.3954 0.030 Uiso 1 1 calc R . .
C7L C 0.4424(4) 0.7861(4) 1.2524(2) 0.0190(6) Uani 1 1 d . . .
H7L1 H 0.3620 0.7999 1.2802 0.023 Uiso 1 1 calc R . .
H7L2 H 0.4669 0.8477 1.1957 0.023 Uiso 1 1 calc R . .
C8L C 0.6005(4) 0.8390(4) 1.3454(2) 0.0220(7) Uani 1 1 d . . .
H8L1 H 0.6931 0.9219 1.3279 0.026 Uiso 1 1 calc R . .
H8L2 H 0.5886 0.8773 1.4127 0.026 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 0.0033 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
O12 Cu1 O11 167.01(10) . 2_567 ?
O12 Cu1 O1 89.44(11) . . ?
O11 Cu1 O1 90.23(11) 2_567 . ?
O12 Cu1 O2 90.26(11) . 2_567 ?
O11 Cu1 O2 87.18(11) 2_567 2_567 ?
O1 Cu1 O2 167.10(10) . 2_567 ?
O12 Cu1 N1L 93.51(11) . . ?
O11 Cu1 N1L 99.47(10) 2_567 . ?
O1 Cu1 N1L 93.77(10) . . ?
O2 Cu1 N1L 99.12(10) 2_567 . ?
O12 Cu1 Cu1 83.22(8) . 2_567 ?
O11 Cu1 Cu1 83.83(8) 2_567 2_567 ?
O1 Cu1 Cu1 84.37(8) . 2_567 ?
O2 Cu1 Cu1 82.79(8) 2_567 2_567 ?
N1L Cu1 Cu1 176.24(7) . 2_567 ?
C6 C1 C2 120.8(3) . . ?
C6 C1 C7 119.9(3) . . ?
C2 C1 C7 119.3(3) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 121.4(3) . . ?
C2 C3 I1 118.9(2) . . ?
C4 C3 I1 119.7(2) . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O1 C7 O2 126.8(3) . . ?
O1 C7 C1 116.2(3) . . ?
O2 C7 C1 117.1(3) . . ?
C7 O1 Cu1 122.3(2) . . ?
C7 O2 Cu1 123.62(19) . 2_567 ?
C16 C11 C12 121.0(3) . . ?
C16 C11 C17 120.4(3) . . ?
C12 C11 C17 118.5(3) . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 I2 119.3(2) . . ?
C14 C13 I2 120.4(2) . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C11 120.1(3) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
O11 C17 O12 126.5(3) . . ?
O11 C17 C11 117.3(3) . . ?
O12 C17 C11 116.2(3) . . ?
C17 O11 Cu1 122.5(2) . 2_567 ?
C17 O12 Cu1 123.4(2) . . ?
C7L N1L C2L 107.1(2) . . ?
C7L N1L C5L 109.7(2) . . ?
C2L N1L C5L 107.6(2) . . ?
C7L N1L Cu1 109.92(19) . . ?
C2L N1L Cu1 115.02(18) . . ?
C5L N1L Cu1 107.41(19) . . ?
N1L C2L C3L 110.5(2) . . ?
N1L C2L H2L1 109.6 . . ?
C3L C2L H2L1 109.6 . . ?
N1L C2L H2L2 109.6 . . ?
C3L C2L H2L2 109.6 . . ?
H2L1 C2L H2L2 108.1 . . ?
N4L C3L C2L 111.4(3) . . ?
N4L C3L H3L1 109.4 . . ?
C2L C3L H3L1 109.4 . . ?
N4L C3L H3L2 109.4 . . ?
C2L C3L H3L2 109.4 . . ?
H3L1 C3L H3L2 108.0 . . ?
C3L N4L C6L 107.8(3) . . ?
C3L N4L C8L 107.2(3) . . ?
C6L N4L C8L 108.7(3) . . ?
N1L C5L C6L 110.0(3) . . ?
N1L C5L H5L1 109.7 . . ?
C6L C5L H5L1 109.7 . . ?
N1L C5L H5L2 109.7 . . ?
C6L C5L H5L2 109.7 . . ?
H5L1 C5L H5L2 108.2 . . ?
N4L C6L C5L 111.7(2) . . ?
N4L C6L H6L1 109.3 . . ?
C5L C6L H6L1 109.3 . . ?
N4L C6L H6L2 109.3 . . ?
C5L C6L H6L2 109.3 . . ?
H6L1 C6L H6L2 107.9 . . ?
N1L C7L C8L 110.8(3) . . ?
N1L C7L H7L1 109.5 . . ?
C8L C7L H7L1 109.5 . . ?
N1L C7L H7L2 109.5 . . ?
C8L C7L H7L2 109.5 . . ?
H7L1 C7L H7L2 108.1 . . ?
N4L C8L C7L 110.9(3) . . ?
N4L C8L H8L1 109.5 . . ?
C7L C8L H8L1 109.5 . . ?
N4L C8L H8L2 109.5 . . ?
C7L C8L H8L2 109.5 . . ?
H8L1 C8L H8L2 108.0 . . ?
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 O12 1.951(2) . ?
Cu1 O11 1.955(2) 2_567 ?
Cu1 O1 1.965(2) . ?
Cu1 O2 1.972(2) 2_567 ?
Cu1 N1L 2.195(3) . ?
Cu1 Cu1 2.6810(18) 2_567 ?
C1 C6 1.380(5) . ?
C1 C2 1.387(4) . ?
C1 C7 1.502(4) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(5) . ?
C3 I1 2.096(3) . ?
C4 C5 1.377(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.248(4) . ?
C7 O2 1.259(4) . ?
O2 Cu1 1.972(2) 2_567 ?
C11 C16 1.390(4) . ?
C11 C12 1.390(4) . ?
C11 C17 1.488(4) . ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(5) . ?
C13 I2 2.085(3) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O11 1.256(4) . ?
C17 O12 1.254(4) . ?
O11 Cu1 1.955(2) 2_567 ?
N1L C7L 1.476(4) . ?
N1L C2L 1.477(4) . ?
N1L C5L 1.480(4) . ?
C2L C3L 1.551(4) . ?
C2L H2L1 0.9900 . ?
C2L H2L2 0.9900 . ?
C3L N4L 1.451(4) . ?
C3L H3L1 0.9900 . ?
C3L H3L2 0.9900 . ?
N4L C6L 1.474(4) . ?
N4L C8L 1.483(4) . ?
C5L C6L 1.546(4) . ?
C5L H5L1 0.9900 . ?
C5L H5L2 0.9900 . ?
C6L H6L1 0.9900 . ?
C6L H6L2 0.9900 . ?
C7L C8L 1.544(4) . ?
C7L H7L1 0.9900 . ?
C7L H7L2 0.9900 . ?
C8L H8L1 0.9900 . ?
C8L H8L2 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
_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 -1.2(5) . . . . ?
C7 C1 C2 C3 177.8(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C1 C2 C3 I1 -178.7(2) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
I1 C3 C4 C5 180.0(3) . . . . ?
C3 C4 C5 C6 -1.4(6) . . . . ?
C2 C1 C6 C5 0.0(6) . . . . ?
C7 C1 C6 C5 -178.9(3) . . . . ?
C4 C5 C6 C1 1.3(6) . . . . ?
C6 C1 C7 O1 3.0(5) . . . . ?
C2 C1 C7 O1 -176.0(3) . . . . ?
C6 C1 C7 O2 -176.1(3) . . . . ?
C2 C1 C7 O2 4.9(4) . . . . ?
O2 C7 O1 Cu1 5.5(5) . . . . ?
C1 C7 O1 Cu1 -173.5(2) . . . . ?
O12 Cu1 O1 C7 79.7(3) . . . . ?
O11 Cu1 O1 C7 -87.3(3) 2_567 . . . ?
O2 Cu1 O1 C7 -9.0(6) 2_567 . . . ?
N1L Cu1 O1 C7 173.2(3) . . . . ?
Cu1 Cu1 O1 C7 -3.5(2) 2_567 . . . ?
O1 C7 O2 Cu1 -3.8(5) . . . 2_567 ?
C1 C7 O2 Cu1 175.2(2) . . . 2_567 ?
C16 C11 C12 C13 0.4(5) . . . . ?
C17 C11 C12 C13 178.7(3) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C11 C12 C13 I2 -175.9(2) . . . . ?
C12 C13 C14 C15 -0.9(5) . . . . ?
I2 C13 C14 C15 175.7(3) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C15 C16 C11 1.3(5) . . . . ?
C12 C11 C16 C15 -1.5(5) . . . . ?
C17 C11 C16 C15 -179.7(3) . . . . ?
C16 C11 C17 O11 -168.3(3) . . . . ?
C12 C11 C17 O11 13.4(4) . . . . ?
C16 C11 C17 O12 13.1(4) . . . . ?
C12 C11 C17 O12 -165.3(3) . . . . ?
O12 C17 O11 Cu1 9.1(4) . . . 2_567 ?
C11 C17 O11 Cu1 -169.39(19) . . . 2_567 ?
O11 C17 O12 Cu1 -10.6(4) . . . . ?
C11 C17 O12 Cu1 168.0(2) . . . . ?
O11 Cu1 O12 C17 9.8(6) 2_567 . . . ?
O1 Cu1 O12 C17 -78.8(2) . . . . ?
O2 Cu1 O12 C17 88.3(2) 2_567 . . . ?
N1L Cu1 O12 C17 -172.5(2) . . . . ?
Cu1 Cu1 O12 C17 5.6(2) 2_567 . . . ?
O12 Cu1 N1L C7L 168.69(19) . . . . ?
O11 Cu1 N1L C7L -11.8(2) 2_567 . . . ?
O1 Cu1 N1L C7L 79.0(2) . . . . ?
O2 Cu1 N1L C7L -100.5(2) 2_567 . . . ?
O12 Cu1 N1L C2L 47.8(2) . . . . ?
O11 Cu1 N1L C2L -132.8(2) 2_567 . . . ?
O1 Cu1 N1L C2L -41.9(2) . . . . ?
O2 Cu1 N1L C2L 138.6(2) 2_567 . . . ?
O12 Cu1 N1L C5L -72.0(2) . . . . ?
O11 Cu1 N1L C5L 107.5(2) 2_567 . . . ?
O1 Cu1 N1L C5L -161.7(2) . . . . ?
O2 Cu1 N1L C5L 18.8(2) 2_567 . . . ?
C7L N1L C2L C3L 59.7(3) . . . . ?
C5L N1L C2L C3L -58.2(3) . . . . ?
Cu1 N1L C2L C3L -177.9(2) . . . . ?
N1L C2L C3L N4L -1.2(4) . . . . ?
C2L C3L N4L C6L 58.8(4) . . . . ?
C2L C3L N4L C8L -58.1(4) . . . . ?
C7L N1L C5L C6L -56.6(3) . . . . ?
C2L N1L C5L C6L 59.5(3) . . . . ?
Cu1 N1L C5L C6L -176.1(2) . . . . ?
C3L N4L C6L C5L -57.4(4) . . . . ?
C8L N4L C6L C5L 58.6(4) . . . . ?
N1L C5L C6L N4L -1.9(4) . . . . ?
C2L N1L C7L C8L -58.0(3) . . . . ?
C5L N1L C7L C8L 58.5(3) . . . . ?
Cu1 N1L C7L C8L 176.4(2) . . . . ?
C3L N4L C8L C7L 59.7(3) . . . . ?
C6L N4L C8L C7L -56.7(3) . . . . ?
N1L C7L C8L N4L -1.1(4) . . . . ?
