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#$Date: 2020-03-03 01:53:22 +0200 (Tue, 03 Mar 2020) $
#$Revision: 248616 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/43/4134301.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_4134301
loop_
_publ_author_name
'du Plessis, Marike'
'Nikolayenko, Varvara I.'
'Barbour, Leonard J.'
_publ_section_title
;
 Record-setting selectivity for p-xylene by an intrinsically porous 0D
 metallocycle.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b11314
_journal_year                    2020
_chemical_formula_moiety         'C34 H40 Cl4 Cu2 N8, C8 H10'
_chemical_formula_sum            'C42 H50 Cl4 Cu2 N8'
_chemical_formula_weight         935.82
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 99.687(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4436(16)
_cell_length_b                   11.210(2)
_cell_length_c                   22.265(4)
_cell_measurement_reflns_used    4937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.362
_cell_measurement_theta_min      2.4505
_cell_volume                     2077.4(7)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_molecular_graphics
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX DUO CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1197
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20355
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.338
_diffrn_reflns_theta_min         1.856
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4233
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0568
_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)+(0.0761P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2506
_reflns_number_total             4233
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1mx_100K.cif
_cod_data_source_block           1_mx_100K
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134301
_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   0.778
_shelx_estimated_absorpt_t_max   0.913
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 0.01631(7) 0.25325(5) 0.39353(3) 0.0352(2) Uani 1 1 d . . . . .
Cl2 Cl 0.14662(15) 0.21593(15) 0.31509(6) 0.0557(4) Uani 1 1 d . . . . .
Cl1 Cl -0.13030(15) 0.37545(14) 0.44282(7) 0.0613(5) Uani 1 1 d . . . . .
C5 C 0.5113(5) 0.3248(4) 0.63836(19) 0.0312(11) Uani 1 1 d . . . . .
N4 N 0.1733(4) -0.1585(3) 0.64379(18) 0.0366(10) Uani 1 1 d . . . . .
C9 C 0.1804(6) -0.0688(4) 0.6816(2) 0.0363(12) Uani 1 1 d . . . . .
H9 H 0.090493 -0.039474 0.697630 0.044 Uiso 1 1 calc R U . . .
N2 N 0.3784(4) 0.3581(4) 0.53103(17) 0.0391(10) Uani 1 1 d . . . . .
N1 N 0.2151(4) 0.2959(4) 0.45019(18) 0.0389(10) Uani 1 1 d . . . . .
C7 C 0.4870(5) 0.1630(4) 0.7086(2) 0.0332(11) Uani 1 1 d . . . . .
C14 C 0.6790(5) 0.3223(4) 0.6546(2) 0.0374(12) Uani 1 1 d . . . . .
N3 N 0.3280(5) -0.0231(4) 0.69535(18) 0.0401(10) Uani 1 1 d . . . . .
C1 C 0.2269(5) 0.3496(4) 0.5030(2) 0.0381(12) Uani 1 1 d . . . . .
H1 H 0.137634 0.378942 0.519385 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4356(6) 0.4134(4) 0.5907(2) 0.0408(12) Uani 1 1 d . . . . .
H4A H 0.343981 0.452737 0.605130 0.049 Uiso 1 1 calc R U . . .
H4B H 0.515490 0.475790 0.585817 0.049 Uiso 1 1 calc R U . . .
C13 C 0.7455(6) 0.2382(4) 0.6980(2) 0.0423(13) Uani 1 1 d . . . . .
H13 H 0.858885 0.236610 0.710111 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3836(6) 0.0749(4) 0.7364(2) 0.0430(13) Uani 1 1 d . . . . .
H8A H 0.446292 0.042301 0.774424 0.052 Uiso 1 1 calc R U . . .
H8B H 0.289366 0.117342 0.747159 0.052 Uiso 1 1 calc R U . . .
C3 C 0.469(3) 0.3223(14) 0.4932(9) 0.027(4) Uani 0.5 1 d . . P A -1
H3 H 0.582951 0.323255 0.500182 0.032 Uiso 0.5 1 calc R U P A -1
C6 C 0.4156(5) 0.2476(4) 0.6665(2) 0.0316(11) Uani 1 1 d . . . . .
C12 C 0.6544(6) 0.1575(4) 0.7241(2) 0.0388(12) Uani 1 1 d . . . . .
C16 C 0.7418(7) 0.0696(5) 0.7689(2) 0.0598(16) Uani 1 1 d . . . . .
H16A H 0.857381 0.086184 0.775028 0.090 Uiso 1 1 calc R U . . .
H16B H 0.721846 -0.011552 0.753050 0.090 Uiso 1 1 calc R U . . .
H16C H 0.703231 0.076795 0.807891 0.090 Uiso 1 1 calc R U . . .
C2 C 0.370(2) 0.2819(11) 0.4403(10) 0.026(4) Uani 0.5 1 d . . P A -1
H2 H 0.403967 0.251002 0.404739 0.031 Uiso 0.5 1 calc R U P A -1
C15 C 0.7916(6) 0.4050(5) 0.6289(3) 0.0599(16) Uani 1 1 d . . . . .
H15A H 0.902784 0.386212 0.646950 0.090 Uiso 1 1 calc R U . . .
H15B H 0.767578 0.487711 0.638346 0.090 Uiso 1 1 calc R U . . .
H15C H 0.777597 0.394727 0.584575 0.090 Uiso 1 1 calc R U . . .
C10 C 0.3271(6) -0.1740(5) 0.6339(3) 0.0625(18) Uani 1 1 d . . . . .
H10 H 0.361722 -0.233634 0.608675 0.075 Uiso 1 1 calc R U . . .
C17 C 0.2359(5) 0.2572(5) 0.6527(3) 0.0477(14) Uani 1 1 d . . . . .
H17A H 0.205633 0.332714 0.631710 0.072 Uiso 1 1 calc R U . . .
H17B H 0.192478 0.254696 0.690862 0.072 Uiso 1 1 calc R U . . .
H17C H 0.192172 0.190554 0.626630 0.072 Uiso 1 1 calc R U . . .
C11 C 0.4221(6) -0.0912(5) 0.6657(3) 0.0636(18) Uani 1 1 d . . . . .
H11 H 0.534486 -0.082228 0.667000 0.076 Uiso 1 1 calc R U . . .
C7A C 0.5161(17) 0.0221(15) 0.5285(6) 0.106(2) Uani 0.5 1 d D . P B -1
H7A1 H 0.525874 0.099123 0.549669 0.160 Uiso 0.5 1 calc R U P B -1
H7A2 H 0.584017 0.022043 0.496920 0.160 Uiso 0.5 1 calc R U P B -1
H7A3 H 0.550568 -0.041846 0.557834 0.160 Uiso 0.5 1 calc R U P B -1
C8A C -0.0652(18) 0.0814(15) 0.5435(8) 0.106(2) Uani 0.5 1 d D . P B -1
H8A1 H -0.103254 0.154658 0.521679 0.160 Uiso 0.5 1 calc R U P B -1
H8A2 H -0.021411 0.100605 0.585975 0.160 Uiso 0.5 1 calc R U P B -1
H8A3 H -0.154919 0.025513 0.542157 0.160 Uiso 0.5 1 calc R U P B -1
C1A C 0.3461(10) 0.0024(10) 0.5000(5) 0.106(2) Uani 0.5 1 d DG . P B -1
C2A C 0.2319(15) 0.0429(9) 0.5335(4) 0.106(2) Uani 0.5 1 d G . P B -1
H2A H 0.264764 0.084112 0.570781 0.128 Uiso 0.5 1 calc R U P B -1
C3A C 0.0696(13) 0.0229(11) 0.5124(5) 0.106(2) Uani 0.5 1 d DG . P B -1
C4A C 0.0215(10) -0.0375(11) 0.4579(5) 0.106(2) Uani 0.5 1 d G . P B -1
H4A1 H -0.089446 -0.051102 0.443447 0.128 Uiso 0.5 1 calc R U P B -1
C5A C 0.1357(14) -0.0779(9) 0.4244(4) 0.106(2) Uani 0.5 1 d G . P B -1
H5A H 0.102816 -0.119135 0.387111 0.128 Uiso 0.5 1 calc R U P B -1
C6A C 0.2980(12) -0.0579(10) 0.4455(5) 0.106(2) Uani 0.5 1 d G . P B -1
H6A H 0.376053 -0.085546 0.422610 0.128 Uiso 0.5 1 calc R U P B -1
C18 C 0.363(3) 0.258(3) 0.4484(12) 0.134(15) Uani 0.5 1 d . . P A 1
H18 H 0.390260 0.213163 0.415484 0.160 Uiso 0.5 1 calc R U P A 1
C19 C 0.465(3) 0.288(3) 0.4953(15) 0.129(13) Uani 0.5 1 d . . P A 1
H19 H 0.575075 0.267233 0.504129 0.155 Uiso 0.5 1 calc R U P A 1
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
_geom_angle_publ_flag
N1 Cu1 N4 159.02(17) . 3_556 ?
N1 Cu1 Cl1 91.10(12) . . ?
N4 Cu1 Cl1 93.36(12) 3_556 . ?
N1 Cu1 Cl2 93.81(12) . . ?
N4 Cu1 Cl2 92.35(12) 3_556 . ?
Cl1 Cu1 Cl2 150.51(7) . . ?
C14 C5 C6 120.4(4) . . ?
C14 C5 C4 118.9(4) . . ?
C6 C5 C4 120.8(4) . . ?
C9 N4 C10 105.1(4) . . ?
C9 N4 Cu1 128.9(3) . 3_556 ?
C10 N4 Cu1 126.0(3) . 3_556 ?
N4 C9 N3 112.5(4) . . ?
N4 C9 H9 123.8 . . ?
N3 C9 H9 123.8 . . ?
C3 N2 C1 107.4(10) . . ?
C3 N2 C19 15.9(17) . . ?
C1 N2 C19 104.1(13) . . ?
C3 N2 C4 125.4(10) . . ?
C1 N2 C4 126.7(4) . . ?
C19 N2 C4 128.6(13) . . ?
C1 N1 C18 104.2(12) . . ?
C1 N1 C2 105.4(10) . . ?
C18 N1 C2 14.1(17) . . ?
C1 N1 Cu1 127.7(3) . . ?
C18 N1 Cu1 127.2(11) . . ?
C2 N1 Cu1 126.8(9) . . ?
C6 C7 C12 120.0(4) . . ?
C6 C7 C8 120.1(4) . . ?
C12 C7 C8 119.8(4) . . ?
C13 C14 C5 117.5(4) . . ?
C13 C14 C15 118.2(4) . . ?
C5 C14 C15 124.3(4) . . ?
C9 N3 C11 105.9(4) . . ?
C9 N3 C8 128.6(4) . . ?
C11 N3 C8 125.4(4) . . ?
N1 C1 N2 112.1(4) . . ?
N1 C1 H1 123.9 . . ?
N2 C1 H1 123.9 . . ?
N2 C4 C5 113.1(4) . . ?
N2 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C12 C13 C14 123.1(4) . . ?
C12 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
N3 C8 C7 112.4(4) . . ?
N3 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
N3 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
N2 C3 C2 108.5(17) . . ?
N2 C3 C18 104.0(17) . . ?
C2 C3 C18 13.6(16) . . ?
N2 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
C18 C3 H3 128.6 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 C17 119.6(4) . . ?
C5 C6 C17 120.2(4) . . ?
C13 C12 C7 118.7(4) . . ?
C13 C12 C16 117.6(5) . . ?
C7 C12 C16 123.7(5) . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C2 N1 106.3(18) . . ?
C19 C2 C3 16.2(17) . . ?
N1 C2 C3 106.0(16) . . ?
C19 C2 H2 124.3 . . ?
N1 C2 H2 127.0 . . ?
C3 C2 H2 127.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C10 N4 109.0(5) . . ?
C11 C10 H10 125.5 . . ?
N4 C10 H10 125.5 . . ?
C6 C17 H17A 109.5 . . ?
C6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C11 N3 107.4(5) . . ?
C10 C11 H11 126.3 . . ?
N3 C11 H11 126.3 . . ?
C1A C7A H7A1 109.5 . . ?
C1A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C1A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C3A C8A H8A1 109.5 . . ?
C3A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C3A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C7A 115.5(11) . . ?
C6A C1A C7A 124.4(11) . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A C8A 117.5(9) . . ?
C2A C3A C8A 122.0(10) . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A1 120.0 . . ?
C5A C4A H4A1 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C19 C18 N1 113(2) . . ?
C19 C18 C3 15.5(19) . . ?
N1 C18 C3 108(2) . . ?
C19 C18 H18 123.3 . . ?
N1 C18 H18 123.3 . . ?
C3 C18 H18 127.0 . . ?
C18 C19 C2 14.3(17) . . ?
C18 C19 N2 105(2) . . ?
C2 C19 N2 105(2) . . ?
C18 C19 H19 127.3 . . ?
C2 C19 H19 125.8 . . ?
N2 C19 H19 127.2 . . ?
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 N1 1.981(4) . ?
Cu1 N4 1.983(4) 3_556 ?
Cu1 Cl1 2.2519(14) . ?
Cu1 Cl2 2.2542(14) . ?
C5 C14 1.402(6) . ?
C5 C6 1.402(6) . ?
C5 C4 1.515(6) . ?
N4 C9 1.307(5) . ?
N4 C10 1.364(6) . ?
C9 N3 1.335(6) . ?
C9 H9 0.9500 . ?
N2 C3 1.29(2) . ?
N2 C1 1.329(5) . ?
N2 C19 1.40(3) . ?
N2 C4 1.472(6) . ?
N1 C1 1.310(6) . ?
N1 C18 1.32(3) . ?
N1 C2 1.375(19) . ?
C7 C6 1.396(6) . ?
C7 C12 1.398(6) . ?
C7 C8 1.518(6) . ?
C14 C13 1.399(7) . ?
C14 C15 1.508(7) . ?
N3 C11 1.351(6) . ?
N3 C8 1.456(6) . ?
C1 H1 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C13 C12 1.378(7) . ?
C13 H13 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C3 C2 1.40(3) . ?
C3 C18 1.42(3) . ?
C3 H3 0.9500 . ?
C6 C17 1.501(6) . ?
C12 C16 1.505(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C2 C19 1.35(4) . ?
C2 H2 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C10 C11 1.347(7) . ?
C10 H10 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11 0.9500 . ?
C7A C1A 1.485(14) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A C3A 1.571(13) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A H4A1 0.9500 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C18 C19 1.28(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
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
C10 N4 C9 N3 1.9(6) . . . . ?
Cu1 N4 C9 N3 -177.3(3) 3_556 . . . ?
C6 C5 C14 C13 1.9(7) . . . . ?
C4 C5 C14 C13 -179.0(4) . . . . ?
C6 C5 C14 C15 -177.4(5) . . . . ?
C4 C5 C14 C15 1.7(7) . . . . ?
N4 C9 N3 C11 -2.2(6) . . . . ?
N4 C9 N3 C8 -178.7(4) . . . . ?
C18 N1 C1 N2 6.9(15) . . . . ?
C2 N1 C1 N2 -7.6(8) . . . . ?
Cu1 N1 C1 N2 176.2(3) . . . . ?
C3 N2 C1 N1 7.5(8) . . . . ?
C19 N2 C1 N1 -8.7(15) . . . . ?
C4 N2 C1 N1 179.6(4) . . . . ?
C3 N2 C4 C5 -74.6(9) . . . . ?
C1 N2 C4 C5 114.6(5) . . . . ?
C19 N2 C4 C5 -55.0(18) . . . . ?
C14 C5 C4 N2 104.3(5) . . . . ?
C6 C5 C4 N2 -76.6(6) . . . . ?
C5 C14 C13 C12 1.3(7) . . . . ?
C15 C14 C13 C12 -179.3(5) . . . . ?
C9 N3 C8 C7 -133.6(5) . . . . ?
C11 N3 C8 C7 50.5(7) . . . . ?
C6 C7 C8 N3 78.7(5) . . . . ?
C12 C7 C8 N3 -99.9(5) . . . . ?
C1 N2 C3 C2 -4.0(12) . . . . ?
C19 N2 C3 C2 76(8) . . . . ?
C4 N2 C3 C2 -176.3(7) . . . . ?
C1 N2 C3 C18 -17.4(16) . . . . ?
C19 N2 C3 C18 63(8) . . . . ?
C4 N2 C3 C18 170.3(14) . . . . ?
C12 C7 C6 C5 2.0(6) . . . . ?
C8 C7 C6 C5 -176.6(4) . . . . ?
C12 C7 C6 C17 -176.6(4) . . . . ?
C8 C7 C6 C17 4.8(6) . . . . ?
C14 C5 C6 C7 -3.6(6) . . . . ?
C4 C5 C6 C7 177.4(4) . . . . ?
C14 C5 C6 C17 175.0(4) . . . . ?
C4 C5 C6 C17 -4.0(6) . . . . ?
C14 C13 C12 C7 -2.8(7) . . . . ?
C14 C13 C12 C16 178.3(5) . . . . ?
C6 C7 C12 C13 1.1(7) . . . . ?
C8 C7 C12 C13 179.8(4) . . . . ?
C6 C7 C12 C16 180.0(4) . . . . ?
C8 C7 C12 C16 -1.4(7) . . . . ?
C1 N1 C2 C19 21.6(17) . . . . ?
C18 N1 C2 C19 -65(8) . . . . ?
Cu1 N1 C2 C19 -162.1(15) . . . . ?
C1 N1 C2 C3 4.7(11) . . . . ?
C18 N1 C2 C3 -82(8) . . . . ?
Cu1 N1 C2 C3 -178.9(7) . . . . ?
N2 C3 C2 C19 -94(7) . . . . ?
C18 C3 C2 C19 -21(10) . . . . ?
N2 C3 C2 N1 -0.5(13) . . . . ?
C18 C3 C2 N1 72(7) . . . . ?
C9 N4 C10 C11 -1.0(7) . . . . ?
Cu1 N4 C10 C11 178.3(4) 3_556 . . . ?
N4 C10 C11 N3 -0.3(7) . . . . ?
C9 N3 C11 C10 1.4(7) . . . . ?
C8 N3 C11 C10 178.1(5) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C7A C1A C2A C3A -176.5(11) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C1A C2A C3A C8A -171.5(11) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C8A C3A C4A C5A 171.8(11) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C7A C1A C6A C5A 176.1(12) . . . . ?
C1 N1 C18 C19 -2(3) . . . . ?
C2 N1 C18 C19 95(8) . . . . ?
Cu1 N1 C18 C19 -171(2) . . . . ?
C1 N1 C18 C3 -17(2) . . . . ?
C2 N1 C18 C3 79(8) . . . . ?
Cu1 N1 C18 C3 173.2(9) . . . . ?
N2 C3 C18 C19 -92(8) . . . . ?
C2 C3 C18 C19 157(11) . . . . ?
N2 C3 C18 N1 22(2) . . . . ?
C2 C3 C18 N1 -89(8) . . . . ?
N1 C18 C19 C2 -94(8) . . . . ?
C3 C18 C19 C2 -23(11) . . . . ?
N1 C18 C19 N2 -3(4) . . . . ?
C3 C18 C19 N2 68(7) . . . . ?
N1 C2 C19 C18 67(7) . . . . ?
C3 C2 C19 C18 158(11) . . . . ?
N1 C2 C19 N2 -27(2) . . . . ?
C3 C2 C19 N2 64(7) . . . . ?
C3 N2 C19 C18 -97(9) . . . . ?
C1 N2 C19 C18 7(3) . . . . ?
C4 N2 C19 C18 178.3(17) . . . . ?
C3 N2 C19 C2 -82(8) . . . . ?
C1 N2 C19 C2 22(2) . . . . ?
C4 N2 C19 C2 -166.8(10) . . . . ?
