#------------------------------------------------------------------------------
#$Date: 2017-05-04 09:48:50 +0300 (Thu, 04 May 2017) $
#$Revision: 195981 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/58/4345813.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_4345813
loop_
_publ_author_name
'Loukopoulos, Edward'
'Kallitsakis, Michael'
'Tsoureas, Nikolaos'
'Abdul-Sada, Alaa'
'Chilton, Nicholas F.'
'Lykakis, Ioannis N.'
'Kostakis, George E.'
_publ_section_title
;
 Cu(II) Coordination Polymers as Vehicles in the A(3) Coupling.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4898
_journal_page_last               4910
_journal_paper_doi               10.1021/acs.inorgchem.6b03084
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C44 H38 N14 Zn'
_chemical_formula_sum            'C44 H38 N14 Zn'
_chemical_formula_weight         828.25
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-02-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_cell_angle_alpha                108.539(5)
_cell_angle_beta                 95.030(4)
_cell_angle_gamma                101.159(4)
_cell_formula_units_Z            1
_cell_length_a                   9.1257(4)
_cell_length_b                   11.8008(6)
_cell_length_c                   13.0936(7)
_cell_measurement_reflns_used    3892
_cell_measurement_temperature    173
_cell_measurement_theta_max      70.8030
_cell_measurement_theta_min      4.4200
_cell_volume                     1294.63(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -105.00 -19.00   1.00    4.93    --  -36.88 -38.00 -90.00   86
  2  ω    -95.00 -48.00   1.00    4.93    --  -36.88 144.00 -10.00   47
  3  ω    -32.00  56.00   1.00    4.93    --   36.88 -38.00   0.00   88
  4  ω     11.00 101.00   1.00    4.93    --   36.88-144.00 -63.00   90
  5  ω     18.00 104.00   1.00    4.93    --   36.88  38.00-180.00   86
  6  ω     40.00 118.00   1.00   17.00    --  107.00 -45.00-150.00   78
  7  ω     43.00 135.00   1.00   17.00    --  107.00 -91.00 129.29   92
  8  ω    101.00 174.00   1.00   17.00    --  107.00  61.00 -90.00   73
  9  ω     39.00 124.00   1.00   17.00    --  107.00 -45.00 120.00   85
 10  ω     39.00 114.00   1.00   17.00    --  107.00 -45.00   0.00   75
 11  ω     64.00 121.00   1.00   17.00    --  107.00 -45.00 -90.00   57
 12  ω     39.00 176.00   1.00   17.00    --  107.00   0.00-120.00  137
 13  ω     59.00 143.00   1.00   17.00    --  107.00 -93.00 -31.64   84
 14  ω     86.00 125.00   1.00   17.00    --  107.00 -93.00-161.34   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0420351000
_diffrn_orient_matrix_UB_12      -0.0347276000
_diffrn_orient_matrix_UB_13      0.1008066000
_diffrn_orient_matrix_UB_21      0.0239613000
_diffrn_orient_matrix_UB_22      -0.1230789000
_diffrn_orient_matrix_UB_23      -0.0748591000
_diffrn_orient_matrix_UB_31      0.1674771000
_diffrn_orient_matrix_UB_32      0.0608886000
_diffrn_orient_matrix_UB_33      0.0064016000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6991
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.071
_diffrn_reflns_theta_min         5.005
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.44a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_description       block
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0798
_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)+(0.0461P)²+7.2340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4249
_reflns_number_total             4792
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b03084_si_002.cif
_cod_data_source_block           9
_cod_database_code               4345813
_shelxl_version_number           2014-1
_chemical_oxdiff_formula         ZnC50H50N14F6S2O10
_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.
;
_reflns_odcompleteness_completeness 98.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C16(H16), C18(H18), C2(H2), C17(H17), C5(H5), C9(H9), C3(H3),
 C10(H10), C12(H12), C11(H11), C4(H4)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_olex2_date_sample_data_collection 2017-02-13
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.205
_oxdiff_exptl_absorpt_empirical_full_min 0.626
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.5000 0.5000 0.5000 0.0276(3) Uani 1 2 d S T P
N4 N -0.0366(4) 0.6760(3) 0.6094(3) 0.0283(8) Uani 1 1 d . . .
N6 N -0.2547(4) 0.5704(4) 0.5141(3) 0.0303(9) Uani 1 1 d . . .
N5 N -0.1802(4) 0.6281(4) 0.6146(3) 0.0318(9) Uani 1 1 d . . .
N2 N 0.4248(4) 0.7137(4) 0.6660(3) 0.0301(9) Uani 1 1 d . . .
N3 N 0.4514(4) 0.8361(4) 0.7093(3) 0.0297(9) Uani 1 1 d . . .
N1 N 0.4887(4) 0.6861(4) 0.5786(3) 0.0298(9) Uani 1 1 d . . .
N7 N 0.4569(5) 0.5171(4) 0.3405(4) 0.0373(10) Uani 1 1 d . . .
C15 C -0.0134(5) 0.6509(4) 0.5041(4) 0.0258(9) Uani 1 1 d . . .
C1 C 0.5580(5) 0.7927(4) 0.5634(4) 0.0309(10) Uani 1 1 d . . .
C8 C 0.2622(6) 0.9501(5) 0.7807(4) 0.0336(11) Uani 1 1 d . . .
C6 C 0.5343(5) 0.8902(5) 0.6488(4) 0.0316(10) Uani 1 1 d . . .
C20 C -0.1553(6) 0.5817(4) 0.4424(4) 0.0287(10) Uani 1 1 d . . .
C13 C 0.1164(6) 0.8800(4) 0.7285(4) 0.0318(10) Uani 1 1 d . . .
C19 C -0.1741(6) 0.5394(4) 0.3279(4) 0.0333(11) Uani 1 1 d . . .
H19 H -0.2685 0.4923 0.2846 0.040 Uiso 1 1 calc R . .
C16 C 0.1120(6) 0.6801(5) 0.4572(4) 0.0364(11) Uani 1 1 d . . .
H16 H 0.2069 0.7270 0.5000 0.044 Uiso 1 1 calc R . .
C14 C 0.0738(6) 0.7434(4) 0.7084(4) 0.0322(11) Uani 1 1 d . . .
H14A H 0.1661 0.7108 0.7022 0.039 Uiso 1 1 calc R . .
H14B H 0.0314 0.7296 0.7716 0.039 Uiso 1 1 calc R . .
C18 C -0.0482(6) 0.5695(4) 0.2809(4) 0.0347(11) Uani 1 1 d . . .
H18 H -0.0572 0.5435 0.2037 0.042 Uiso 1 1 calc R . .
C7 C 0.3880(6) 0.8928(5) 0.8076(4) 0.0349(11) Uani 1 1 d . . .
H7A H 0.4690 0.9566 0.8627 0.042 Uiso 1 1 calc R . .
H7B H 0.3483 0.8294 0.8392 0.042 Uiso 1 1 calc R . .
C2 C 0.6407(6) 0.8139(5) 0.4840(4) 0.0376(11) Uani 1 1 d . . .
H2 H 0.6566 0.7480 0.4251 0.045 Uiso 1 1 calc R . .
C17 C 0.0915(6) 0.6373(5) 0.3448(4) 0.0397(12) Uani 1 1 d . . .
H17 H 0.1752 0.6545 0.3094 0.048 Uiso 1 1 calc R . .
C5 C 0.5956(6) 1.0136(5) 0.6617(5) 0.0389(12) Uani 1 1 d . . .
H5 H 0.5814 1.0799 0.7211 0.047 Uiso 1 1 calc R . .
C9 C 0.2927(7) 1.0783(5) 0.8085(5) 0.0441(13) Uani 1 1 d . . .
H9 H 0.3907 1.1265 0.8442 0.053 Uiso 1 1 calc R . .
C3 C 0.6986(7) 0.9354(5) 0.4950(5) 0.0448(13) Uani 1 1 d . . .
H3 H 0.7540 0.9536 0.4418 0.054 Uiso 1 1 calc R . .
C10 C 0.1833(8) 1.1346(5) 0.7850(6) 0.0573(17) Uani 1 1 d . . .
H10 H 0.2052 1.2217 0.8074 0.069 Uiso 1 1 calc R . .
C12 C 0.0074(7) 0.9393(5) 0.7038(5) 0.0459(13) Uani 1 1 d . . .
H12 H -0.0916 0.8927 0.6690 0.055 Uiso 1 1 calc R . .
C11 C 0.0430(8) 1.0678(5) 0.7299(5) 0.0540(16) Uani 1 1 d . . .
H11 H -0.0298 1.1076 0.7095 0.065 Uiso 1 1 calc R . .
C4 C 0.6768(6) 1.0321(5) 0.5834(5) 0.0459(14) Uani 1 1 d . . .
H4 H 0.7205 1.1141 0.5889 0.055 Uiso 1 1 calc R . .
C21 C 0.3951(8) 0.4824(6) 0.2545(6) 0.0559(17) Uani 1 1 d . . .
C22 C 0.3092(16) 0.4291(11) 0.1414(8) 0.147(6) Uani 1 1 d . . .
H22A H 0.3662 0.4623 0.0931 0.220 Uiso 1 1 calc GR . .
H22B H 0.2106 0.4506 0.1409 0.220 Uiso 1 1 calc GR . .
H22C H 0.2940 0.3395 0.1158 0.220 Uiso 1 1 calc GR . .
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 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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N6 Zn1 N6 180.0 2_566 1_655
N1 Zn1 N6 86.98(15) . 1_655
N1 Zn1 N6 86.98(15) 2_666 2_566
N1 Zn1 N6 93.02(15) 2_666 1_655
N1 Zn1 N6 93.02(15) . 2_566
N1 Zn1 N1 180.0 2_666 .
N1 Zn1 N7 91.04(16) . .
N1 Zn1 N7 91.04(16) 2_666 2_666
N1 Zn1 N7 88.96(16) 2_666 .
N1 Zn1 N7 88.96(16) . 2_666
N7 Zn1 N6 88.01(15) 2_666 1_655
N7 Zn1 N6 88.01(15) . 2_566
N7 Zn1 N6 91.99(15) 2_666 2_566
N7 Zn1 N6 91.99(15) . 1_655
N7 Zn1 N7 180.0 . 2_666
N5 N4 C15 111.2(4) . .
N5 N4 C14 121.1(4) . .
C15 N4 C14 127.7(4) . .
N5 N6 Zn1 115.8(3) . 1_455
N5 N6 C20 108.1(4) . .
C20 N6 Zn1 135.7(3) . 1_455
N6 N5 N4 108.7(4) . .
N1 N2 N3 108.2(4) . .
N2 N3 C6 110.7(4) . .
N2 N3 C7 119.7(4) . .
C6 N3 C7 129.6(4) . .
N2 N1 Zn1 119.2(3) . .
N2 N1 C1 109.3(4) . .
C1 N1 Zn1 130.7(3) . .
C21 N7 Zn1 151.4(4) . .
N4 C15 C20 104.1(4) . .
N4 C15 C16 133.0(4) . .
C16 C15 C20 123.0(4) . .
N1 C1 C6 106.9(4) . .
N1 C1 C2 132.1(5) . .
C6 C1 C2 121.0(5) . .
C13 C8 C7 122.6(5) . .
C9 C8 C13 118.9(5) . .
C9 C8 C7 118.5(5) . .
N3 C6 C1 104.8(4) . .
N3 C6 C5 132.7(5) . .
C1 C6 C5 122.4(5) . .
N6 C20 C15 108.0(4) . .
N6 C20 C19 132.0(5) . .
C19 C20 C15 120.0(4) . .
C8 C13 C14 120.5(5) . .
C12 C13 C8 119.2(5) . .
C12 C13 C14 120.1(5) . .
C20 C19 H19 121.5 . .
C18 C19 C20 117.0(5) . .
C18 C19 H19 121.5 . .
C15 C16 H16 121.9 . .
C17 C16 C15 116.2(5) . .
C17 C16 H16 121.9 . .
N4 C14 C13 112.4(4) . .
N4 C14 H14A 109.1 . .
N4 C14 H14B 109.1 . .
C13 C14 H14A 109.1 . .
C13 C14 H14B 109.1 . .
H14A C14 H14B 107.9 . .
C19 C18 H18 119.2 . .
C19 C18 C17 121.5(5) . .
C17 C18 H18 119.2 . .
N3 C7 C8 111.0(4) . .
N3 C7 H7A 109.4 . .
N3 C7 H7B 109.4 . .
C8 C7 H7A 109.4 . .
C8 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
C1 C2 H2 121.6 . .
C3 C2 C1 116.9(5) . .
C3 C2 H2 121.6 . .
C16 C17 C18 122.4(5) . .
C16 C17 H17 118.8 . .
C18 C17 H17 118.8 . .
C6 C5 H5 122.2 . .
C4 C5 C6 115.6(5) . .
C4 C5 H5 122.2 . .
C8 C9 H9 119.6 . .
C10 C9 C8 120.8(5) . .
C10 C9 H9 119.6 . .
C2 C3 H3 119.4 . .
C2 C3 C4 121.2(5) . .
C4 C3 H3 119.4 . .
C9 C10 H10 119.4 . .
C9 C10 C11 121.2(5) . .
C11 C10 H10 119.4 . .
C13 C12 H12 119.8 . .
C13 C12 C11 120.5(5) . .
C11 C12 H12 119.8 . .
C10 C11 C12 119.2(6) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C5 C4 C3 123.0(5) . .
C5 C4 H4 118.5 . .
C3 C4 H4 118.5 . .
N7 C21 C22 176.5(7) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N6 2.201(4) 2_566
Zn1 N6 2.201(4) 1_655
Zn1 N1 2.136(4) 2_666
Zn1 N1 2.136(4) .
Zn1 N7 2.171(4) .
Zn1 N7 2.171(4) 2_666
N4 N5 1.340(5) .
N4 C15 1.360(6) .
N4 C14 1.461(6) .
N6 Zn1 2.201(4) 1_455
N6 N5 1.324(6) .
N6 C20 1.380(6) .
N2 N3 1.337(5) .
N2 N1 1.308(5) .
N3 C6 1.358(6) .
N3 C7 1.474(6) .
N1 C1 1.376(6) .
N7 C21 1.122(8) .
C15 C20 1.409(6) .
C15 C16 1.382(7) .
C1 C6 1.393(7) .
C1 C2 1.393(7) .
C8 C13 1.406(7) .
C8 C7 1.510(7) .
C8 C9 1.402(7) .
C6 C5 1.406(7) .
C20 C19 1.404(7) .
C13 C14 1.513(6) .
C13 C12 1.394(8) .
C19 H19 0.9500 .
C19 C18 1.389(7) .
C16 H16 0.9500 .
C16 C17 1.378(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C18 H18 0.9500 .
C18 C17 1.399(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C2 H2 0.9500 .
C2 C3 1.385(8) .
C17 H17 0.9500 .
C5 H5 0.9500 .
C5 C4 1.364(8) .
C9 H9 0.9500 .
C9 C10 1.366(9) .
C3 H3 0.9500 .
C3 C4 1.403(9) .
C10 H10 0.9500 .
C10 C11 1.367(9) .
C12 H12 0.9500 .
C12 C11 1.407(8) .
C11 H11 0.9500 .
C4 H4 0.9500 .
C21 C22 1.488(11) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
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
Zn1 N6 N5 N4 -173.8(3) 1_455
Zn1 N6 C20 C15 171.7(3) 1_455
Zn1 N6 C20 C19 -7.6(8) 1_455
Zn1 N1 C1 C6 -169.3(3) .
Zn1 N1 C1 C2 9.9(8) .
N4 C15 C20 N6 0.4(5) .
N4 C15 C20 C19 179.8(4) .
N4 C15 C16 C17 179.9(5) .
N6 C20 C19 C18 179.0(5) .
N5 N4 C15 C20 -0.4(5) .
N5 N4 C15 C16 179.6(5) .
N5 N4 C14 C13 -108.6(5) .
N5 N6 C20 C15 -0.3(5) .
N5 N6 C20 C19 -179.6(5) .
N2 N3 C6 C1 0.3(5) .
N2 N3 C6 C5 -177.2(5) .
N2 N3 C7 C8 -109.1(5) .
N2 N1 C1 C6 0.6(5) .
N2 N1 C1 C2 179.8(5) .
N3 N2 N1 Zn1 170.8(3) .
N3 N2 N1 C1 -0.5(5) .
N3 C6 C5 C4 178.7(5) .
N1 N2 N3 C6 0.1(5) .
N1 N2 N3 C7 178.3(4) .
N1 C1 C6 N3 -0.5(5) .
N1 C1 C6 C5 177.2(4) .
N1 C1 C2 C3 -178.5(5) .
C15 N4 N5 N6 0.2(5) .
C15 N4 C14 C13 72.6(6) .
C15 C20 C19 C18 -0.3(7) .
C15 C16 C17 C18 0.8(8) .
C1 C6 C5 C4 1.6(7) .
C1 C2 C3 C4 1.1(8) .
C8 C13 C14 N4 -148.6(4) .
C8 C13 C12 C11 0.4(8) .
C8 C9 C10 C11 -2.7(11) .
C6 N3 C7 C8 68.7(6) .
C6 C1 C2 C3 0.6(7) .
C6 C5 C4 C3 0.2(8) .
C20 N6 N5 N4 0.1(5) .
C20 C15 C16 C17 -0.1(8) .
C20 C19 C18 C17 1.0(8) .
C13 C8 C7 N3 76.4(6) .
C13 C8 C9 C10 -0.4(9) .
C13 C12 C11 C10 -3.4(10) .
C19 C18 C17 C16 -1.3(9) .
C16 C15 C20 N6 -179.6(4) .
C16 C15 C20 C19 -0.2(7) .
C14 N4 N5 N6 -178.8(4) .
C14 N4 C15 C20 178.5(4) .
C14 N4 C15 C16 -1.5(8) .
C14 C13 C12 C11 175.1(5) .
C7 N3 C6 C1 -177.6(4) .
C7 N3 C6 C5 5.0(9) .
C7 C8 C13 C14 7.1(7) .
C7 C8 C13 C12 -178.3(5) .
C7 C8 C9 C10 179.4(6) .
C2 C1 C6 N3 -179.8(4) .
C2 C1 C6 C5 -2.1(8) .
C2 C3 C4 C5 -1.6(9) .
C9 C8 C13 C14 -173.2(5) .
C9 C8 C13 C12 1.4(8) .
C9 C8 C7 N3 -103.3(5) .
C9 C10 C11 C12 4.5(11) .
C12 C13 C14 N4 36.8(7) .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.594 -0.368 0.000 411.7 157.4
