#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:18:49 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/44/4134431.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_4134431
loop_
_publ_author_name
'Ayme, Jean-François'
'Lehn, Jean-Marie'
'Bailly, Corinne'
'Karmazin, Lydia'
_publ_section_title
;
 Simultaneous Generation of a [2 × 2] Grid-Like Complex and a Linear
 Double Helicate: a Three-Level Self-Sorting Process.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5819
_journal_page_last               5824
_journal_paper_doi               10.1021/jacs.0c00896
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C136 H96 N24 Zn4, 6(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C144 H108 B6 F24 N28 Zn4'
_chemical_formula_weight         3012.92
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5323(6)
_cell_length_b                   20.5323(6)
_cell_length_c                   41.7019(17)
_cell_measurement_reflns_used    9098
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.63
_cell_measurement_theta_min      2.40
_cell_volume                     17580.5(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            123515
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.959
_diffrn_reflns_theta_max         66.959
_diffrn_reflns_theta_min         2.398
_diffrn_source                   'Cu-ImuS DIAMOND microfocus tube'
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_description       prism
_exptl_crystal_F_000             6136
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_platon_squeeze_details
'The residual electron density was assigned to half a molecule of the tetrafluoroborate anion and three molecules of the acetonitrile solvent [1540/16 = 96 e per asymmetric unit; half a molecule of BF4 and three molecules of C2H3N1 would give 86 e].'
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 3212 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.055(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7821
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1533P)²+15.8972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2122
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                7366
_reflns_number_total             7821
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00896_si_005.cif
_cod_data_source_block           jmljfa190430
_cod_depositor_comments
'Adding full bibliography for 4134428--4134431.cif.'
_cod_original_cell_volume        17580.5(13)
_cod_database_code               4134431
_shelx_shelxl_version_number     2014/7
_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   0.864
_shelx_estimated_absorpt_t_max   0.928
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
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
C1 C 0.8512(4) 0.6353(4) 0.80600(17) 0.0734(18) Uani 1 1 d . . . . .
H1A H 0.8111 0.6604 0.8092 0.110 Uiso 1 1 calc R U . . .
H1B H 0.8846 0.6505 0.8210 0.110 Uiso 1 1 calc R U . . .
H1C H 0.8424 0.5890 0.8098 0.110 Uiso 1 1 calc R U . . .
C2 C 0.8743(3) 0.6443(4) 0.77297(17) 0.0651(15) Uani 1 1 d . . . . .
C3 C 0.9409(4) 0.6323(4) 0.76484(19) 0.0728(17) Uani 1 1 d . . . . .
H3 H 0.9705 0.6183 0.7809 0.087 Uiso 1 1 calc R U . . .
C4 C 0.9615(4) 0.6407(4) 0.7350(2) 0.078(2) Uani 1 1 d . . . . .
H4 H 1.0058 0.6321 0.7299 0.093 Uiso 1 1 calc R U . . .
C5 C 0.9192(4) 0.6619(4) 0.71076(19) 0.0745(19) Uani 1 1 d . . . . .
C6 C 0.9362(5) 0.6703(5) 0.6779(2) 0.099(3) Uani 1 1 d . . . . .
H6 H 0.9792 0.6600 0.6712 0.118 Uiso 1 1 calc R U . . .
C7 C 0.8944(6) 0.6919(6) 0.6565(3) 0.116(4) Uani 1 1 d . . . . .
H7 H 0.9083 0.7012 0.6353 0.139 Uiso 1 1 calc R U . . .
C8 C 0.8306(5) 0.7007(5) 0.6651(2) 0.100(3) Uani 1 1 d . . . . .
H8 H 0.7999 0.7122 0.6490 0.120 Uiso 1 1 calc R U . . .
C9 C 0.8097(4) 0.6935(4) 0.69614(17) 0.0743(19) Uani 1 1 d . . . . .
C10 C 0.8542(4) 0.6731(4) 0.71990(16) 0.0653(15) Uani 1 1 d . . . . .
C11 C 0.6966(4) 0.7192(6) 0.68905(18) 0.090(3) Uani 1 1 d . . . . .
H11 H 0.7037 0.7324 0.6675 0.109 Uiso 1 1 calc R U . . .
C12 C 0.6328(4) 0.7214(5) 0.70237(17) 0.077(2) Uani 1 1 d . . . . .
C13 C 0.5818(4) 0.7428(5) 0.68518(18) 0.079(2) Uani 1 1 d . . . . .
H13 H 0.5881 0.7581 0.6639 0.095 Uiso 1 1 calc R U . . .
C14 C 0.5180(4) 0.7423(5) 0.69884(16) 0.081(2) Uani 1 1 d . . . . .
C15 C 0.4626(4) 0.7613(5) 0.68202(18) 0.085(2) Uani 1 1 d . . . . .
H15 H 0.4658 0.7730 0.6600 0.102 Uiso 1 1 calc R U . . .
C16 C 0.4026(4) 0.7633(4) 0.69742(17) 0.0747(19) Uani 1 1 d . . . . .
C17 C 0.3449(4) 0.7829(4) 0.68156(17) 0.0745(19) Uani 1 1 d . . . . .
H17 H 0.3464 0.7952 0.6596 0.089 Uiso 1 1 calc R U . . .
C18 C 0.2872(3) 0.7843(4) 0.69768(15) 0.0664(16) Uani 1 1 d . . . . .
C19 C 0.3335(4) 0.7440(4) 0.74384(16) 0.0686(17) Uani 1 1 d . . . . .
H19 H 0.3291 0.7297 0.7654 0.082 Uiso 1 1 calc R U . . .
C20 C 0.3969(3) 0.7418(3) 0.72995(16) 0.0625(15) Uani 1 1 d . . . . .
C21 C 0.4512(3) 0.7226(4) 0.74646(15) 0.0707(17) Uani 1 1 d . . . . .
H21 H 0.4475 0.7103 0.7683 0.085 Uiso 1 1 calc R U . . .
C22 C 0.5119(3) 0.7211(4) 0.73159(16) 0.0690(17) Uani 1 1 d . . . . .
C23 C 0.5706(3) 0.7015(4) 0.74765(16) 0.0668(16) Uani 1 1 d . . . . .
H23 H 0.5677 0.6873 0.7693 0.080 Uiso 1 1 calc R U . . .
C24 C 0.2271(4) 0.8064(4) 0.68233(16) 0.0686(17) Uani 1 1 d . . . . .
H24 H 0.2272 0.8218 0.6608 0.082 Uiso 1 1 calc R U . . .
C25 C 0.6756(4) 0.6139(3) 0.81353(15) 0.0625(15) Uani 1 1 d . . . . .
C26 C 0.6524(4) 0.6030(4) 0.84416(18) 0.077(2) Uani 1 1 d . . . . .
H26 H 0.6492 0.6386 0.8586 0.092 Uiso 1 1 calc R U . . .
C27 C 0.6338(4) 0.5415(4) 0.85430(18) 0.081(2) Uani 1 1 d . . . . .
H27 H 0.6173 0.5353 0.8754 0.097 Uiso 1 1 calc R U . . .
C28 C 0.6396(4) 0.4882(4) 0.83308(19) 0.079(2) Uani 1 1 d . . . . .
H28 H 0.6282 0.4457 0.8400 0.094 Uiso 1 1 calc R U . . .
C29 C 0.6624(4) 0.4981(4) 0.80159(16) 0.0690(16) Uani 1 1 d . . . . .
C30 C 0.6683(4) 0.4474(4) 0.77840(19) 0.0765(18) Uani 1 1 d . . . . .
H30 H 0.6574 0.4039 0.7840 0.092 Uiso 1 1 calc R U . . .
C31 C 0.6888(4) 0.4607(4) 0.74913(19) 0.0796(19) Uani 1 1 d . . . . .
H31 H 0.6909 0.4270 0.7336 0.096 Uiso 1 1 calc R U . . .
C32 C 0.7073(4) 0.5239(4) 0.74081(16) 0.0693(16) Uani 1 1 d . . . . .
C33 C 0.6804(3) 0.5603(4) 0.79184(15) 0.0646(15) Uani 1 1 d . . . . .
C34 C 0.7334(4) 0.5394(4) 0.70743(17) 0.0770(19) Uani 1 1 d . . . . .
H34A H 0.7798 0.5499 0.7088 0.115 Uiso 1 1 calc R U . . .
H34B H 0.7097 0.5767 0.6986 0.115 Uiso 1 1 calc R U . . .
H34C H 0.7273 0.5015 0.6934 0.115 Uiso 1 1 calc R U . . .
C35 C 0.8086(9) 0.9089(9) 0.6597(4) 0.165(5) Uani 1 1 d D . . . .
C36 C 0.8119(8) 0.9686(9) 0.6406(4) 0.165(5) Uani 1 1 d D . . . .
H36A H 0.7684 0.9792 0.6324 0.247 Uiso 1 1 calc R U . . .
H36B H 0.8417 0.9622 0.6225 0.247 Uiso 1 1 calc R U . . .
H36C H 0.8277 1.0045 0.6540 0.247 Uiso 1 1 calc R U . . .
B1 B 0.2988(7) 0.8706(5) 0.5973(3) 0.125(6) Uani 1 1 d D . . . .
B2 B 0.9722(15) 0.9953(13) 0.5844(6) 0.104(8) Uani 0.5 1 d . . P . .
N1 N 0.8322(3) 0.6637(3) 0.75037(13) 0.0605(11) Uani 1 1 d . . . . .
N2 N 0.7456(3) 0.6988(3) 0.70668(13) 0.0682(15) Uani 1 1 d . . . . .
N3 N 0.6268(3) 0.7023(3) 0.73417(13) 0.0713(15) Uani 1 1 d . . . . .
N4 N 0.2818(3) 0.7638(3) 0.72941(13) 0.0631(13) Uani 1 1 d . . . . .
N5 N 0.6955(3) 0.6750(3) 0.80146(12) 0.0609(12) Uani 1 1 d . . . . .
N6 N 0.7034(3) 0.5728(3) 0.76106(12) 0.0621(12) Uani 1 1 d . . . . .
N7 N 0.8027(6) 0.8644(8) 0.6749(3) 0.157(6) Uani 1 1 d D . . . .
F1 F 0.2948(4) 0.9344(4) 0.60796(15) 0.1309(13) Uani 1 1 d D . . . .
F2 F 0.2520(4) 0.8223(4) 0.60805(16) 0.1309(13) Uani 1 1 d D . . . .
F3 F 0.3590(4) 0.8483(4) 0.60995(15) 0.1309(13) Uani 1 1 d . . . . .
F4 F 0.3016(4) 0.8691(4) 0.56473(16) 0.1309(13) Uani 1 1 d . . . . .
F5 F 0.9779(3) 1.0504(3) 0.57520(15) 0.1098(18) Uani 1 1 d . . . . .
F6 F 0.9079(6) 0.9761(9) 0.5737(3) 0.128(4) Uani 0.5 1 d . . P . .
F7 F 0.9616(6) 0.9779(8) 0.6162(3) 0.128(4) Uani 0.5 1 d . . P . .
Zn1 Zn 0.72675(4) 0.67713(4) 0.75439(2) 0.0610(3) Uani 1 1 d . . . . .
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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 120.1(6) . . ?
N1 C2 C1 119.3(6) . . ?
C3 C2 C1 120.6(7) . . ?
C4 C3 C2 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 121.2(7) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C10 116.3(7) . . ?
C4 C5 C6 125.4(7) . . ?
C10 C5 C6 118.2(8) . . ?
C7 C6 C5 122.3(9) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 119.5(9) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C9 122.0(10) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 N2 125.8(8) . . ?
C8 C9 C10 119.5(7) . . ?
N2 C9 C10 114.4(6) . . ?
N1 C10 C5 122.9(7) . . ?
N1 C10 C9 118.8(6) . . ?
C5 C10 C9 118.2(6) . . ?
N2 C11 C12 119.7(6) . . ?
N2 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 N3 122.2(7) . . ?
C13 C12 C11 121.3(7) . . ?
N3 C12 C11 116.4(7) . . ?
C12 C13 C14 120.0(6) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 123.1(6) . . ?
C15 C14 C22 119.5(7) . . ?
C13 C14 C22 117.3(6) . . ?
C16 C15 C14 120.0(6) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 122.3(6) . . ?
C15 C16 C20 120.1(7) . . ?
C17 C16 C20 117.6(7) . . ?
C18 C17 C16 120.2(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 N4 122.2(6) . . ?
C17 C18 C24 121.6(6) . . ?
N4 C18 C24 116.2(6) . . ?
N4 C19 C20 125.0(6) . . ?
N4 C19 H19 117.5 . . ?
C20 C19 H19 117.5 . . ?
C21 C20 C19 123.3(6) . . ?
C21 C20 C16 119.9(6) . . ?
C19 C20 C16 116.8(6) . . ?
C20 C21 C22 120.8(6) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 123.4(6) . . ?
C21 C22 C14 119.5(6) . . ?
C23 C22 C14 117.1(6) . . ?
N3 C23 C22 123.2(6) . . ?
N3 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
N5 C24 C18 118.0(6) 11_466 . ?
N5 C24 H24 121.0 11_466 . ?
C18 C24 H24 121.0 . . ?
C26 C25 N5 125.0(7) . . ?
C26 C25 C33 119.0(7) . . ?
N5 C25 C33 116.0(5) . . ?
C25 C26 C27 121.6(8) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C28 119.5(7) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.0(7) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C33 C29 C28 119.6(7) . . ?
C33 C29 C30 116.7(6) . . ?
C28 C29 C30 123.7(7) . . ?
C31 C30 C29 120.2(8) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.6(8) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
N6 C32 C31 122.2(7) . . ?
N6 C32 C34 116.6(7) . . ?
C31 C32 C34 121.1(7) . . ?
C29 C33 N6 121.9(7) . . ?
C29 C33 C25 120.3(6) . . ?
N6 C33 C25 117.8(6) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 C36 176.0(18) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F4 B1 F1 110.0(8) . . ?
F4 B1 F3 109.1(9) . . ?
F1 B1 F3 103.8(12) . . ?
F4 B1 F2 108.7(11) . . ?
F1 B1 F2 120.6(9) . . ?
F3 B1 F2 104.0(7) . . ?
B2 B2 F5 75(2) 2_775 . ?
B2 B2 F7 101.4(16) 2_775 . ?
F5 B2 F7 124(2) . . ?
B2 B2 F5 54(2) 2_775 2_775 ?
F5 B2 F5 117.2(19) . 2_775 ?
F7 B2 F5 101.5(19) . 2_775 ?
B2 B2 F6 160.7(17) 2_775 . ?
F5 B2 F6 104(2) . . ?
F7 B2 F6 94.7(17) . . ?
F5 B2 F6 113(2) 2_775 . ?
C2 N1 C10 119.0(6) . . ?
C2 N1 Zn1 128.5(4) . . ?
C10 N1 Zn1 112.4(5) . . ?
C11 N2 C9 124.9(6) . . ?
C11 N2 Zn1 117.5(5) . . ?
C9 N2 Zn1 117.5(5) . . ?
C23 N3 C12 120.1(6) . . ?
C23 N3 Zn1 130.2(4) . . ?
C12 N3 Zn1 109.8(5) . . ?
C19 N4 C18 118.2(6) . . ?
C19 N4 Zn1 132.2(5) . 11_466 ?
C18 N4 Zn1 109.6(4) . 11_466 ?
C24 N5 C25 123.5(5) 12_656 . ?
C24 N5 Zn1 119.9(5) 12_656 . ?
C25 N5 Zn1 116.6(4) . . ?
C32 N6 C33 118.2(6) . . ?
C32 N6 Zn1 130.2(5) . . ?
C33 N6 Zn1 111.6(5) . . ?
B2 F5 B2 51(2) . 2_775 ?
N5 Zn1 N2 166.8(2) . . ?
N5 Zn1 N1 112.1(2) . . ?
N2 Zn1 N1 76.7(2) . . ?
N5 Zn1 N6 78.0(2) . . ?
N2 Zn1 N6 111.6(2) . . ?
N1 Zn1 N6 95.8(2) . . ?
N5 Zn1 N4 76.3(2) . 12_656 ?
N2 Zn1 N4 93.9(2) . 12_656 ?
N1 Zn1 N4 93.3(2) . 12_656 ?
N6 Zn1 N4 154.31(19) . 12_656 ?
N5 Zn1 N3 94.4(2) . . ?
N2 Zn1 N3 76.4(2) . . ?
N1 Zn1 N3 153.0(2) . . ?
N6 Zn1 N3 94.1(2) . . ?
N4 Zn1 N3 88.5(2) 12_656 . ?
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
C1 C2 1.468(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.339(9) . ?
C2 C3 1.431(11) . ?
C3 C4 1.327(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(12) . ?
C4 H4 0.9500 . ?
C5 C10 1.408(10) . ?
C5 C6 1.424(11) . ?
C6 C7 1.315(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(11) . ?
C8 H8 0.9500 . ?
C9 N2 1.392(10) . ?
C9 C10 1.411(11) . ?
C10 N1 1.362(9) . ?
C11 N2 1.315(10) . ?
C11 C12 1.423(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.342(11) . ?
C12 N3 1.389(9) . ?
C13 C14 1.429(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(11) . ?
C14 C22 1.439(9) . ?
C15 C16 1.391(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.416(11) . ?
C16 C20 1.431(9) . ?
C17 C18 1.361(11) . ?
C17 H17 0.9500 . ?
C18 N4 1.393(8) . ?
C18 C24 1.463(10) . ?
C19 N4 1.287(9) . ?
C19 C20 1.425(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.369(10) . ?
C21 C22 1.392(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.436(9) . ?
C23 N3 1.284(10) . ?
C23 H23 0.9500 . ?
C24 N5 1.267(10) 11_466 ?
C24 H24 0.9500 . ?
C25 C26 1.381(9) . ?
C25 N5 1.411(9) . ?
C25 C33 1.428(10) . ?
C26 C27 1.386(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.413(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.409(10) . ?
C28 H28 0.9500 . ?
C29 C33 1.390(11) . ?
C29 C30 1.426(12) . ?
C30 C31 1.320(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(11) . ?
C31 H31 0.9500 . ?
C32 N6 1.314(9) . ?
C32 C34 1.525(10) . ?
C33 N6 1.391(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N7 1.120(16) . ?
C35 C36 1.464(17) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
B1 F4 1.361(13) . ?
B1 F1 1.386(11) . ?
B1 F3 1.418(16) . ?
B1 F2 1.451(14) . ?
B2 B2 1.16(6) 2_775 ?
B2 F5 1.20(3) . ?
B2 F7 1.39(3) . ?
B2 F5 1.44(3) 2_775 ?
B2 F6 1.45(3) . ?
N1 Zn1 2.188(5) . ?
N2 Zn1 2.075(6) . ?
N3 Zn1 2.277(6) . ?
N4 Zn1 2.260(6) 11_466 ?
N5 C24 1.267(10) 12_656 ?
N5 Zn1 2.065(5) . ?
N6 Zn1 2.214(6) . ?
F5 B2 1.44(3) 2_775 ?
Zn1 N4 2.260(6) 12_656 ?
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
N1 C2 C3 C4 0.5(12) . . . . ?
C1 C2 C3 C4 -179.9(8) . . . . ?
C2 C3 C4 C5 0.6(13) . . . . ?
C3 C4 C5 C10 -0.6(13) . . . . ?
C3 C4 C5 C6 -177.9(9) . . . . ?
C4 C5 C6 C7 -178.4(11) . . . . ?
C10 C5 C6 C7 4.3(16) . . . . ?
C5 C6 C7 C8 -6(2) . . . . ?
C6 C7 C8 C9 6(2) . . . . ?
C7 C8 C9 N2 -177.0(11) . . . . ?
C7 C8 C9 C10 -3.3(17) . . . . ?
C4 C5 C10 N1 -0.5(12) . . . . ?
C6 C5 C10 N1 177.1(8) . . . . ?
C4 C5 C10 C9 -179.0(8) . . . . ?
C6 C5 C10 C9 -1.4(12) . . . . ?
C8 C9 C10 N1 -177.5(8) . . . . ?
N2 C9 C10 N1 -3.1(11) . . . . ?
C8 C9 C10 C5 1.1(13) . . . . ?
N2 C9 C10 C5 175.5(7) . . . . ?
N2 C11 C12 C13 179.2(10) . . . . ?
N2 C11 C12 N3 1.0(15) . . . . ?
N3 C12 C13 C14 -4.1(16) . . . . ?
C11 C12 C13 C14 177.8(10) . . . . ?
C12 C13 C14 C15 -177.5(10) . . . . ?
C12 C13 C14 C22 2.6(15) . . . . ?
C13 C14 C15 C16 -176.2(10) . . . . ?
C22 C14 C15 C16 3.7(16) . . . . ?
C14 C15 C16 C17 179.3(9) . . . . ?
C14 C15 C16 C20 -4.0(15) . . . . ?
C15 C16 C17 C18 -179.7(9) . . . . ?
C20 C16 C17 C18 3.4(13) . . . . ?
C16 C17 C18 N4 -3.2(13) . . . . ?
C16 C17 C18 C24 177.9(8) . . . . ?
N4 C19 C20 C21 177.6(7) . . . . ?
N4 C19 C20 C16 -0.2(11) . . . . ?
C15 C16 C20 C21 3.5(12) . . . . ?
C17 C16 C20 C21 -179.6(8) . . . . ?
C15 C16 C20 C19 -178.7(8) . . . . ?
C17 C16 C20 C19 -1.8(11) . . . . ?
C19 C20 C21 C22 179.6(8) . . . . ?
C16 C20 C21 C22 -2.7(12) . . . . ?
C20 C21 C22 C23 179.9(8) . . . . ?
C20 C21 C22 C14 2.5(13) . . . . ?
C15 C14 C22 C21 -2.9(14) . . . . ?
C13 C14 C22 C21 177.0(9) . . . . ?
C15 C14 C22 C23 179.5(9) . . . . ?
C13 C14 C22 C23 -0.6(13) . . . . ?
C21 C22 C23 N3 -177.5(8) . . . . ?
C14 C22 C23 N3 0.0(12) . . . . ?
C17 C18 C24 N5 177.9(7) . . . 11_466 ?
N4 C18 C24 N5 -1.0(11) . . . 11_466 ?
N5 C25 C26 C27 -179.9(8) . . . . ?
C33 C25 C26 C27 0.0(12) . . . . ?
C25 C26 C27 C28 1.1(14) . . . . ?
C26 C27 C28 C29 -1.8(13) . . . . ?
C27 C28 C29 C33 1.4(12) . . . . ?
C27 C28 C29 C30 -178.4(8) . . . . ?
C33 C29 C30 C31 -1.2(12) . . . . ?
C28 C29 C30 C31 178.6(8) . . . . ?
C29 C30 C31 C32 2.4(13) . . . . ?
C30 C31 C32 N6 -2.2(13) . . . . ?
C30 C31 C32 C34 177.8(8) . . . . ?
C28 C29 C33 N6 179.8(7) . . . . ?
C30 C29 C33 N6 -0.4(11) . . . . ?
C28 C29 C33 C25 -0.3(11) . . . . ?
C30 C29 C33 C25 179.5(7) . . . . ?
C26 C25 C33 C29 -0.4(11) . . . . ?
N5 C25 C33 C29 179.5(6) . . . . ?
C26 C25 C33 N6 179.5(7) . . . . ?
N5 C25 C33 N6 -0.6(9) . . . . ?
C3 C2 N1 C10 -1.5(10) . . . . ?
C1 C2 N1 C10 178.8(7) . . . . ?
C3 C2 N1 Zn1 173.9(5) . . . . ?
C1 C2 N1 Zn1 -5.8(10) . . . . ?
C5 C10 N1 C2 1.5(11) . . . . ?
C9 C10 N1 C2 -180.0(7) . . . . ?
C5 C10 N1 Zn1 -174.6(6) . . . . ?
C9 C10 N1 Zn1 3.9(9) . . . . ?
C12 C11 N2 C9 178.9(9) . . . . ?
C12 C11 N2 Zn1 -4.2(13) . . . . ?
C8 C9 N2 C11 -8.6(15) . . . . ?
C10 C9 N2 C11 177.4(9) . . . . ?
C8 C9 N2 Zn1 174.5(8) . . . . ?
C10 C9 N2 Zn1 0.5(10) . . . . ?
C22 C23 N3 C12 -1.4(12) . . . . ?
C22 C23 N3 Zn1 177.8(6) . . . . ?
C13 C12 N3 C23 3.5(14) . . . . ?
C11 C12 N3 C23 -178.3(9) . . . . ?
C13 C12 N3 Zn1 -175.9(8) . . . . ?
C11 C12 N3 Zn1 2.3(11) . . . . ?
C20 C19 N4 C18 0.6(11) . . . . ?
C20 C19 N4 Zn1 -179.2(5) . . . 11_466 ?
C17 C18 N4 C19 1.1(12) . . . . ?
C24 C18 N4 C19 -179.9(7) . . . . ?
C17 C18 N4 Zn1 -179.0(7) . . . 11_466 ?
C24 C18 N4 Zn1 -0.1(8) . . . 11_466 ?
C26 C25 N5 C24 -0.7(12) . . . 12_656 ?
C33 C25 N5 C24 179.4(7) . . . 12_656 ?
C26 C25 N5 Zn1 -179.1(6) . . . . ?
C33 C25 N5 Zn1 1.0(8) . . . . ?
C31 C32 N6 C33 0.6(11) . . . . ?
C34 C32 N6 C33 -179.4(6) . . . . ?
C31 C32 N6 Zn1 -178.4(6) . . . . ?
C34 C32 N6 Zn1 1.6(10) . . . . ?
C29 C33 N6 C32 0.6(10) . . . . ?
C25 C33 N6 C32 -179.2(7) . . . . ?
C29 C33 N6 Zn1 179.8(6) . . . . ?
C25 C33 N6 Zn1 -0.1(8) . . . . ?
F7 B2 F5 B2 94(2) . . . 2_775 ?
F5 B2 F5 B2 -35(2) 2_775 . . 2_775 ?
F6 B2 F5 B2 -160.1(18) . . . 2_775 ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 1297 385 ' '
2 0.000 0.500 0.250 1297 385 ' '
3 0.000 0.000 0.500 14 0 ' '
4 0.000 0.500 0.750 14 0 ' '
5 0.500 0.500 0.500 1297 385 ' '
6 0.500 1.000 0.750 1297 385 ' '
7 0.500 0.500 0.000 14 0 ' '
8 0.500 0.000 0.250 14 0 ' '
