#------------------------------------------------------------------------------
#$Date: 2017-09-22 04:33:29 +0300 (Fri, 22 Sep 2017) $
#$Revision: 201152 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/06/7120691.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_7120691
loop_
_publ_author_name
'Nikolayenko, Varvara I.'
'Heyns, Anneli'
'Barbour, Len'
_publ_section_title
;
 Threading the needle: guest transport in a versatile 0D porous molecular
 crystal
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06676G
_journal_year                    2017
_chemical_formula_moiety         'C34 H40 Cl4 Cu2 N8, 0.991(C6 H6)'
_chemical_formula_sum            'C39.95 H45.95 Cl4 Cu2 N8'
_chemical_formula_weight         907.07
_chemical_name_common            8
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-08-18 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.017(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.368(4)
_cell_length_b                   10.906(5)
_cell_length_c                   22.082(11)
_cell_measurement_reflns_used    2586
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4935
_cell_measurement_theta_min      2.465
_cell_volume                     1990.3(16)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX CCD area -detector'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12010
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.159
_diffrn_reflns_theta_min         1.868
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.8554
_exptl_absorpt_correction_T_min  0.6280
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, 2016'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       Plate
_exptl_crystal_F_000             935.2
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0519P)²+0.8732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3483
_reflns_number_total             4603
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc06676g2.cif
_cod_data_source_block           8
_cod_original_cell_volume        1990.2(17)
_cod_database_code               7120691
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.628
_shelx_estimated_absorpt_t_max   0.855
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.48143(4) 0.25644(3) 0.10438(2) 0.02037(12) Uani 1 1 d . . . . .
Cl1 Cl 0.34838(9) 0.29509(8) 0.18381(3) 0.0301(2) Uani 1 1 d . . . . .
Cl2 Cl 0.62610(10) 0.12780(9) 0.05433(4) 0.0421(3) Uani 1 1 d . . . . .
C5 C 0.9965(3) 0.6720(2) 0.21016(12) 0.0178(6) Uani 1 1 d . . . . .
N1 N 0.6752(3) 0.3472(2) 0.14359(11) 0.0207(5) Uani 1 1 d . . . . .
C11 C 1.0279(3) 0.8339(3) 0.13730(12) 0.0181(6) Uani 1 1 d . . . . .
N2 N 0.8328(3) 0.4834(2) 0.19675(11) 0.0217(5) Uani 1 1 d . . . . .
C3 C 0.6821(3) 0.4408(3) 0.18213(13) 0.0212(6) Uani 1 1 d . . . . .
H3 H 0.591084 0.473512 0.197467 0.025 Uiso 1 1 calc R U . . .
C6 C 1.1654(4) 0.6660(3) 0.22663(13) 0.0208(6) Uani 1 1 d . . . . .
C9 C 1.1970(3) 0.8305(3) 0.15485(13) 0.0199(6) Uani 1 1 d . . . . .
C12 C 0.9282(3) 0.7577(2) 0.16618(13) 0.0177(6) Uani 1 1 d . . . . .
C14 C 0.9552(4) 0.9200(3) 0.08627(13) 0.0281(7) Uani 1 1 d . . . . .
H14A H 0.869468 0.968924 0.101125 0.034 Uiso 1 1 calc R U . A 4
H14B H 1.040415 0.977722 0.077943 0.034 Uiso 1 1 calc R U . A 4
N3 N 0.8877(8) 0.8633(5) 0.0302(3) 0.0230(8) Uani 0.663(8) 1 d . . P B 4
C17 C 0.7347(13) 0.8572(10) 0.0029(4) 0.0230(8) Uani 0.663(8) 1 d . . P B 4
H17 H 0.646466 0.893197 0.018737 0.028 Uiso 0.663(8) 1 calc R U P B 4
C4 C 0.8892(4) 0.5844(3) 0.23892(13) 0.0239(7) Uani 1 1 d . . . . .
H4A H 0.950345 0.550514 0.277265 0.029 Uiso 1 1 calc R U . . .
H4B H 0.794643 0.629585 0.249476 0.029 Uiso 1 1 calc R U . . .
N4 N 0.7204(7) 0.7950(5) -0.0489(3) 0.0230(8) Uani 0.663(8) 1 d . . P B 4
C13 C 0.7459(4) 0.7671(3) 0.15091(15) 0.0271(7) Uani 1 1 d . . . . .
H13A H 0.716691 0.842467 0.127627 0.041 Uiso 1 1 calc R U . . .
H13B H 0.699235 0.768852 0.188942 0.041 Uiso 1 1 calc R U . . .
H13C H 0.703594 0.696070 0.126292 0.041 Uiso 1 1 calc R U . . .
C7 C 1.2481(4) 0.5756(3) 0.27348(15) 0.0325(8) Uani 1 1 d . . . . .
H7A H 1.365687 0.584437 0.276878 0.049 Uiso 1 1 calc R U . . .
H7B H 1.216770 0.491899 0.260462 0.049 Uiso 1 1 calc R U . . .
H7C H 1.215199 0.591902 0.313402 0.049 Uiso 1 1 calc R U . . .
C10 C 1.3101(4) 0.9144(3) 0.12775(15) 0.0286(7) Uani 1 1 d . . . . .
H10A H 1.421593 0.899005 0.147438 0.043 Uiso 1 1 calc R U . . .
H10B H 1.281511 0.999898 0.134567 0.043 Uiso 1 1 calc R U . . .
H10C H 1.300807 0.898939 0.083618 0.043 Uiso 1 1 calc R U . . .
C8 C 1.2610(4) 0.7471(3) 0.19937(14) 0.0219(6) Uani 1 1 d . . . . .
H8 H 1.374907 0.745232 0.211839 0.026 Uiso 1 1 calc R U . . .
C1 C 0.8310(4) 0.3287(3) 0.13421(17) 0.0335(8) Uani 1 1 d . . . . .
H1 H 0.865285 0.266946 0.108746 0.040 Uiso 1 1 calc R U . . .
C15 C 0.9791(6) 0.8015(5) -0.0058(2) 0.0230(8) Uani 0.663(8) 1 d . . P B 4
H15 H 1.093177 0.790662 0.001518 0.028 Uiso 0.663(8) 1 calc R U P B 4
C2 C 0.9292(4) 0.4124(3) 0.16703(17) 0.0333(8) Uani 1 1 d . . . . .
H2 H 1.042950 0.419871 0.168841 0.040 Uiso 1 1 calc R U . . .
C16 C 0.8724(5) 0.7582(5) -0.0549(2) 0.0230(8) Uani 0.663(8) 1 d . . P B 4
H16 H 0.900326 0.710388 -0.087681 0.028 Uiso 0.663(8) 1 calc R U P B 4
C1A C 0.591(4) 0.530(2) 0.0237(12) 0.045(7) Uani 0.325(5) 1 d . . P C -1
H1A H 0.527934 0.559147 0.052928 0.054 Uiso 0.325(5) 1 calc R U P C -1
C2A C 0.7582(15) 0.5397(9) 0.0342(5) 0.034(3) Uani 0.325(5) 1 d . . P C -1
H2A H 0.810829 0.577597 0.070654 0.041 Uiso 0.325(5) 1 calc R U P C -1
C3A C 0.8489(13) 0.4945(9) -0.0080(5) 0.035(3) Uani 0.325(5) 1 d . . P C -1
H3A H 0.963442 0.501904 -0.000868 0.042 Uiso 0.325(5) 1 calc R U P C -1
C4A C 0.7706(12) 0.4380(9) -0.0612(5) 0.031(3) Uani 0.325(5) 1 d . . P C -1
H4A1 H 0.832600 0.405376 -0.089934 0.037 Uiso 0.325(5) 1 calc R U P C -1
C5A C 0.6127(14) 0.4292(10) -0.0719(5) 0.034(3) Uani 0.325(5) 1 d . . P C -1
H5A H 0.561408 0.389644 -0.108087 0.041 Uiso 0.325(5) 1 calc R U P C -1
C6A C 0.519(2) 0.4774(15) -0.0308(6) 0.036(3) Uani 0.325(5) 1 d . . P C -1
H6A H 0.404485 0.473876 -0.040220 0.043 Uiso 0.325(5) 1 calc R U P C -1
C3B C 0.6495(14) 0.4644(11) -0.0121(5) 0.041(3) Uani 0.341(8) 1 d . . P D 2
H3B H 0.753327 0.437849 -0.018937 0.049 Uiso 0.341(8) 1 calc R U P D 2
C1B C 0.4838(18) 0.5975(17) 0.0376(6) 0.049(4) Uani 0.341(8) 1 d . . P D 2
H1B H 0.475262 0.663162 0.065179 0.059 Uiso 0.341(8) 1 calc R U P D 2
C2B C 0.636(3) 0.564(2) 0.0230(12) 0.038(5) Uani 0.341(8) 1 d . . P D 2
H2B H 0.728789 0.611228 0.037950 0.045 Uiso 0.341(8) 1 calc R U P D 2
C16A C 0.8554(11) 0.6850(13) -0.0403(4) 0.030(2) Uani 0.337(8) 1 d . . P B 5
H16A H 0.869661 0.614566 -0.064218 0.036 Uiso 0.337(8) 1 calc R U P B 5
C15A C 0.9661(12) 0.7309(13) 0.0060(4) 0.030(2) Uani 0.337(8) 1 d . . P B 5
H15A H 1.071526 0.699703 0.019792 0.036 Uiso 0.337(8) 1 calc R U P B 5
N3A N 0.8955(16) 0.8318(12) 0.0291(6) 0.030(2) Uani 0.337(8) 1 d . . P B 5
N4A N 0.7171(15) 0.7591(10) -0.0466(5) 0.030(2) Uani 0.337(8) 1 d . . P B 5
C17A C 0.742(3) 0.845(2) -0.0023(9) 0.030(2) Uani 0.337(8) 1 d . . P B 5
H17A H 0.665713 0.904215 0.005888 0.036 Uiso 0.337(8) 1 calc R U P B 5
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'
Cl Cl 0.1484 0.1585 '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'
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
N4A Cu1 N1 153.0(3) 3_665 .
N1 Cu1 N4 163.95(16) . 3_665
N4A Cu1 Cl2 95.4(4) 3_665 .
N1 Cu1 Cl2 93.43(8) . .
N4 Cu1 Cl2 89.55(19) 3_665 .
N4A Cu1 Cl1 93.0(4) 3_665 .
N1 Cu1 Cl1 92.10(8) . .
N4 Cu1 Cl1 93.21(19) 3_665 .
Cl2 Cu1 Cl1 149.89(4) . .
C12 C5 C6 119.7(3) . .
C12 C5 C4 120.3(3) . .
C6 C5 C4 120.0(3) . .
C3 N1 C1 105.4(2) . .
C3 N1 Cu1 128.1(2) . .
C1 N1 Cu1 126.5(2) . .
C12 C11 C9 120.3(3) . .
C12 C11 C14 120.4(2) . .
C9 C11 C14 119.3(3) . .
C3 N2 C2 107.1(2) . .
C3 N2 C4 127.6(3) . .
C2 N2 C4 125.2(2) . .
N1 C3 N2 111.6(3) . .
N1 C3 H3 124.2 . .
N2 C3 H3 124.2 . .
C8 C6 C5 118.8(3) . .
C8 C6 C7 118.5(3) . .
C5 C6 C7 122.7(3) . .
C8 C9 C11 118.3(3) . .
C8 C9 C10 118.9(3) . .
C11 C9 C10 122.8(3) . .
C11 C12 C5 120.2(3) . .
C11 C12 C13 120.7(3) . .
C5 C12 C13 119.1(3) . .
N3 C14 C11 115.8(3) . .
C11 C14 N3A 104.6(5) . .
N3 C14 H14A 108.3 . .
C11 C14 H14A 108.3 . .
N3 C14 H14B 108.3 . .
C11 C14 H14B 108.3 . .
H14A C14 H14B 107.4 . .
C17 N3 C15 107.4(5) . .
C17 N3 C14 129.8(5) . .
C15 N3 C14 122.8(5) . .
N4 C17 N3 111.7(7) . .
N4 C17 H17 124.2 . .
N3 C17 H17 124.2 . .
N2 C4 C5 111.0(2) . .
N2 C4 H4A 109.4 . .
C5 C4 H4A 109.4 . .
N2 C4 H4B 109.4 . .
C5 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
C17 N4 C16 106.1(6) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C8 C6 122.7(3) . .
C9 C8 H8 118.7 . .
C6 C8 H8 118.7 . .
C2 C1 N1 109.3(3) . .
C2 C1 H1 125.3 . .
N1 C1 H1 125.3 . .
N3 C15 C16 106.0(4) . .
N3 C15 H15 127.0 . .
C16 C15 H15 127.0 . .
N2 C2 C1 106.6(3) . .
N2 C2 H2 126.7 . .
C1 C2 H2 126.7 . .
N4 C16 C15 108.9(5) . .
N4 C16 H16 125.6 . .
C15 C16 H16 125.6 . .
C6A C1A C2A 118(2) . .
C6A C1A H1A 121.1 . .
C2A C1A H1A 121.1 . .
C3A C2A C1A 120.5(15) . .
C3A C2A H2A 119.7 . .
C1A C2A H2A 119.7 . .
C2A C3A C4A 119.3(10) . .
C2A C3A H3A 120.3 . .
C4A C3A H3A 120.3 . .
C5A C4A C3A 120.8(11) . .
C5A C4A H4A1 119.6 . .
C3A C4A H4A1 119.6 . .
C4A C5A C6A 120.7(11) . .
C4A C5A H5A 119.7 . .
C6A C5A H5A 119.7 . .
C1A C6A C5A 120.8(18) . .
C1A C6A H6A 119.6 . .
C5A C6A H6A 119.6 . .
C2B C3B H3B 119.9 . .
C1B C3B H3B 119.9 3_665 .
C3B C1B C2B 119.4(17) 3_665 .
C3B C1B H1B 120.3 3_665 .
C2B C1B H1B 120.3 . .
C3B C2B C1B 120.2(18) . .
C3B C2B H2B 119.9 . .
C1B C2B H2B 119.9 . .
C15A C16A N4A 108.4(9) . .
C15A C16A H16A 125.8 . .
N4A C16A H16A 125.8 . .
C16A C15A N3A 106.8(9) . .
C16A C15A H15A 126.6 . .
N3A C15A H15A 126.6 . .
C17A N3A C15A 108.4(10) . .
C17A N3A C14 119.3(9) . .
C15A N3A C14 132.0(9) . .
C17A N4A C16A 107.2(11) . .
N4A C17A N3A 109.0(13) . .
N4A C17A H17A 125.5 . .
N3A C17A H17A 125.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4A 1.937(11) 3_665
Cu1 N1 1.980(2) .
Cu1 N4 2.005(6) 3_665
Cu1 Cl2 2.2526(11) .
Cu1 Cl1 2.2596(12) .
C5 C12 1.403(4) .
C5 C6 1.404(4) .
C5 C4 1.517(4) .
N1 C3 1.324(4) .
N1 C1 1.367(4) .
C11 C12 1.400(4) .
C11 C9 1.407(4) .
C11 C14 1.519(4) .
N2 C3 1.336(4) .
N2 C2 1.359(4) .
N2 C4 1.472(4) .
C3 H3 0.9500 .
C6 C8 1.391(4) .
C6 C7 1.516(4) .
C9 C8 1.384(4) .
C9 C10 1.507(4) .
C12 C13 1.514(4) .
C14 N3 1.420(7) .
C14 N3A 1.603(13) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
N3 C17 1.329(11) .
N3 C15 1.364(8) .
C17 N4 1.320(9) .
C17 H17 0.9500 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
N4 C16 1.360(8) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C8 H8 0.9500 .
C1 C2 1.359(4) .
C1 H1 0.9500 .
C15 C16 1.376(6) .
C15 H15 0.9500 .
C2 H2 0.9500 .
C16 H16 0.9500 .
C1A C6A 1.38(3) .
C1A C2A 1.38(3) .
C1A H1A 0.9500 .
C2A C3A 1.381(16) .
C2A H2A 0.9500 .
C3A C4A 1.396(14) .
C3A H3A 0.9500 .
C4A C5A 1.309(14) .
C4A H4A1 0.9500 .
C5A C6A 1.39(2) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C3B C2B 1.35(3) .
C3B C1B 1.348(18) 3_665
C3B H3B 0.9500 .
C1B C2B 1.41(3) .
C1B H1B 0.9500 .
C2B H2B 0.9500 .
C16A C15A 1.363(12) .
C16A N4A 1.401(15) .
C16A H16A 0.9500 .
C15A N3A 1.383(14) .
C15A H15A 0.9500 .
N3A C17A 1.37(2) .
N4A C17A 1.343(19) .
C17A H17A 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C14 H14A Cl2 0.99 2.75 3.551(4) 138.4 1_565
C17 H17 Cl2 0.95 2.69 3.339(9) 126.1 1_565
C17 H17 Cl2 0.95 2.59 3.089(11) 113.2 3_665
C4 H4B Cl1 0.99 2.72 3.634(3) 153.2 2_655
C1 H1 Cl2 0.95 2.65 3.147(3) 113.5 .
C15 H15 Cl2 0.95 2.96 3.710(5) 137.2 3_765
C2 H2 Cl1 0.95 2.87 3.698(4) 146.4 1_655
C16 H16 Cl1 0.95 2.73 3.194(5) 110.8 3_665
C17A H17A Cl2 0.95 2.70 3.53(2) 145.2 1_565
C17A H17A Cl2 0.95 2.61 3.13(2) 114.5 3_665
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_4
C1 N1 C3 N2 1.0(3) . .
Cu1 N1 C3 N2 -176.60(19) . .
C2 N2 C3 N1 -1.1(3) . .
C4 N2 C3 N1 -178.7(3) . .
C12 C5 C6 C8 1.0(4) . .
C4 C5 C6 C8 179.8(3) . .
C12 C5 C6 C7 -179.7(3) . .
C4 C5 C6 C7 -0.9(4) . .
C12 C11 C9 C8 2.4(4) . .
C14 C11 C9 C8 -176.9(3) . .
C12 C11 C9 C10 -176.9(3) . .
C14 C11 C9 C10 3.8(4) . .
C9 C11 C12 C5 -3.9(4) . .
C14 C11 C12 C5 175.4(3) . .
C9 C11 C12 C13 175.5(3) . .
C14 C11 C12 C13 -5.2(4) . .
C6 C5 C12 C11 2.2(4) . .
C4 C5 C12 C11 -176.5(2) . .
C6 C5 C12 C13 -177.3(3) . .
C4 C5 C12 C13 4.0(4) . .
C12 C11 C14 N3 -69.9(5) . .
C9 C11 C14 N3 109.4(4) . .
C12 C11 C14 N3A -71.9(6) . .
C9 C11 C14 N3A 107.4(6) . .
C11 C14 N3 C17 113.2(8) . .
C11 C14 N3 C15 -66.2(7) . .
C15 N3 C17 N4 0.0(10) . .
C14 N3 C17 N4 -179.5(6) . .
C3 N2 C4 C5 -132.3(3) . .
C2 N2 C4 C5 50.5(4) . .
C12 C5 C4 N2 77.4(3) . .
C6 C5 C4 N2 -101.4(3) . .
N3 C17 N4 C16 0.6(10) . .
N3 C17 N4 Cu1 173.6(5) . 3_665
C11 C9 C8 C6 0.9(4) . .
C10 C9 C8 C6 -179.8(3) . .
C5 C6 C8 C9 -2.6(4) . .
C7 C6 C8 C9 178.0(3) . .
C3 N1 C1 C2 -0.5(4) . .
Cu1 N1 C1 C2 177.2(2) . .
C17 N3 C15 C16 -0.6(7) . .
C14 N3 C15 C16 178.9(5) . .
C3 N2 C2 C1 0.8(4) . .
C4 N2 C2 C1 178.5(3) . .
N1 C1 C2 N2 -0.2(4) . .
C17 N4 C16 C15 -0.9(7) . .
Cu1 N4 C16 C15 -174.3(4) 3_665 .
N3 C15 C16 N4 0.9(6) . .
C6A C1A C2A C3A -2(3) . .
C1A C2A C3A C4A -0.6(19) . .
C2A C3A C4A C5A 1.2(16) . .
C3A C4A C5A C6A 0.7(17) . .
C2A C1A C6A C5A 4(3) . .
C4A C5A C6A C1A -3(2) . .
C1B C3B C2B C1B 5(3) 3_665 .
C3B C1B C2B C3B -5(3) 3_665 .
N4A C16A C15A N3A 1.1(13) . .
C16A C15A N3A C17A 1.3(17) . .
C16A C15A N3A C14 175.0(12) . .
C11 C14 N3A C17A 130.8(15) . .
C11 C14 N3A C15A -42.3(16) . .
C15A C16A N4A C17A -3.2(17) . .
C15A C16A N4A Cu1 179.4(9) . 3_665
C16A N4A C17A N3A 4(2) . .
Cu1 N4A C17A N3A -178.5(10) 3_665 .
C15A N3A C17A N4A -3(2) . .
C14 N3A C17A N4A -177.9(13) . .
