#------------------------------------------------------------------------------
#$Date: 2020-08-07 01:44:29 +0300 (Fri, 07 Aug 2020) $
#$Revision: 255128 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/51/4135148.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_4135148
loop_
_publ_author_name
'Wen, Qiang'
'Tenenholtz, Shira'
'Shimon, Linda J. W.'
'Bar-Elli, Omri'
'Beck, Lior'
'Houben, Lothar'
'Cohen, Sidney R.'
'Feldman, Yishay'
'Oron, Dan'
'Lahav, Michal'
'van der Boom, Milko E.'
_publ_section_title
;
 Chiral and SHG-Active Metal-Organic Frameworks Formed in Solution and on
 Surfaces: Uniformity, Morphology Control, Oriented Growth, and
 Post-assembly Functionalization.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c05384
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C62 H52 Cl2 N4 Ni'
_chemical_formula_sum            'C62 H52 Cl2 N4 Ni'
_chemical_formula_weight         982.68
_space_group_crystal_system      hexagonal
_space_group_IT_number           177
_space_group_name_Hall           'P 6 2'
_space_group_name_H-M_alt        'P 6 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   25.9120(8)
_cell_length_b                   25.9120(8)
_cell_length_c                   17.7714(4)
_cell_measurement_reflns_used    5419
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.4780
_cell_measurement_theta_min      3.1760
_cell_volume                     10333.7(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov 2016)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
'Rigaku XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21248
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        61.824
_diffrn_reflns_theta_max         61.824
_diffrn_reflns_theta_min         2.486
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.60a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.947
_exptl_crystal_description       oval
_exptl_crystal_F_000             3084
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.040
_platon_squeeze_details
;
;
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5326
_refine_ls_number_restraints     215
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1512P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2354
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3262
_reflns_number_total             5326
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c05384_si_005.cif
_cod_data_source_block           v360-sr
_cod_original_cell_volume        10333.7(7)
_cod_database_code               4135148
_shelx_shelxl_version_number     2016/4
_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   0.870
_shelx_estimated_absorpt_t_max   0.947
_oxdiff_exptl_absorpt_empirical_full_min 0.628
_oxdiff_exptl_absorpt_empirical_full_max 1.979
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
NI11 Ni 0.67048(5) 0.000000 1.000000 0.0823(5) Uani 1 2 d S T P . .
CL1 Cl 0.62613(10) -0.08338(12) 0.91080(12) 0.1204(8) Uani 1 1 d . . . . .
N1 N 0.0449(3) 0.2963(3) 0.9393(3) 0.0945(17) Uani 1 1 d . . . . .
N2 N 0.6329(3) 0.0400(3) 0.9325(3) 0.1009(19) Uani 1 1 d . . . . .
C1 C 0.3439(2) 0.1747(3) 0.5991(3) 0.0738(15) Uani 1 1 d . . . . .
H1A H 0.369726 0.210698 0.629184 0.089 Uiso 1 1 calc R U . . .
H1B H 0.319460 0.141793 0.634268 0.089 Uiso 1 1 calc R U . . .
C2 C 0.3026(3) 0.1869(3) 0.5485(3) 0.0815(19) Uani 1 1 d . . . . .
C3 C 0.3424(3) 0.2388(3) 0.4978(4) 0.091(2) Uani 1 1 d . . . . .
H3A H 0.367964 0.274112 0.529071 0.109 Uiso 1 1 calc R U . . .
H3B H 0.317379 0.248617 0.465478 0.109 Uiso 1 1 calc R U . . .
C4 C 0.2662(4) 0.1331(2) 0.500000 0.080(2) Uani 1 2 d S T P . .
H4A H 0.240168 0.141138 0.467156 0.095 Uiso 0.5 1 calc R U P . .
H4B H 0.240172 0.099030 0.532846 0.095 Uiso 0.5 1 calc R U P . .
C5 C 0.3822(3) 0.1583(3) 0.5525(4) 0.0817(19) Uani 1 1 d . . . . .
C6 C 0.4211(4) 0.2106(2) 0.500000 0.096(3) Uani 1 2 d S T P A .
H6A H 0.447051 0.200658 0.469638 0.115 Uiso 0.5 1 calc R U P . .
H6B H 0.447048 0.246392 0.530364 0.115 Uiso 0.5 1 calc R U P . .
C7 C 0.2647(4) 0.2017(4) 0.6003(4) 0.0875(19) Uani 1 1 d . . . . .
C8 C 0.2039(4) 0.1701(4) 0.6020(4) 0.0899(19) Uani 1 1 d . . . . .
H8 H 0.183285 0.137912 0.567913 0.108 Uiso 1 1 calc R U . . .
C9 C 0.1716(4) 0.1834(4) 0.6513(4) 0.111(2) Uani 1 1 d . . . . .
H9 H 0.129332 0.160811 0.651119 0.133 Uiso 1 1 calc R U . . .
C10 C 0.2025(6) 0.2324(5) 0.7040(4) 0.122(3) Uani 1 1 d D . . . .
C11 C 0.2639(5) 0.2683(4) 0.6967(4) 0.119(3) Uani 1 1 d . . . . .
H11 H 0.284431 0.303852 0.725524 0.143 Uiso 1 1 calc R U . . .
C12 C 0.2944(5) 0.2529(4) 0.6489(3) 0.107(2) Uani 1 1 d . . . . .
H12 H 0.336576 0.276408 0.647227 0.129 Uiso 1 1 calc R U . . .
C13 C 0.1814(6) 0.2614(6) 0.7577(5) 0.182(6) Uani 1 1 d D . . . .
H13 H 0.207315 0.300202 0.776760 0.219 Uiso 1 1 calc R U . . .
C14 C 0.1231(6) 0.2300(5) 0.7785(6) 0.181(5) Uani 1 1 d D . . . .
H14 H 0.095992 0.192523 0.756843 0.218 Uiso 1 1 calc R U . . .
C15 C 0.1044(6) 0.2590(6) 0.8389(5) 0.137(4) Uani 1 1 d D . . . .
C16 C 0.1331(5) 0.3111(6) 0.8758(5) 0.133(3) Uani 1 1 d . . . . .
H16 H 0.174617 0.336038 0.867582 0.159 Uiso 1 1 calc R U . . .
C17 C 0.1036(4) 0.3309(5) 0.9272(5) 0.115(3) Uani 1 1 d . . . . .
H17 H 0.125445 0.368082 0.952336 0.138 Uiso 1 1 calc R U . . .
C18 C 0.0162(4) 0.2427(4) 0.9049(3) 0.106(3) Uani 1 1 d . . . . .
H18 H -0.025477 0.218289 0.912864 0.127 Uiso 1 1 calc R U . . .
C19 C 0.0450(5) 0.2216(5) 0.8582(4) 0.125(3) Uani 1 1 d . . . . .
H19 H 0.024073 0.181891 0.839668 0.150 Uiso 1 1 calc R U . . .
C20 C 0.4201(13) 0.1430(13) 0.6027(13) 0.096(3) Uani 0.64(7) 1 d G . P A 1
C21 C 0.457(2) 0.125(2) 0.5694(12) 0.185(12) Uani 0.64(7) 1 d G . P A 1
H21 H 0.458902 0.123124 0.516140 0.222 Uiso 0.64(7) 1 calc R U P A 1
C22 C 0.492(2) 0.110(2) 0.6140(15) 0.196(17) Uani 0.64(7) 1 d G . P A 1
H22 H 0.517391 0.098222 0.591304 0.235 Uiso 0.64(7) 1 calc R U P A 1
C23 C 0.4896(15) 0.1134(13) 0.6920(15) 0.154(6) Uani 0.64(7) 1 d G U P A 1
C24 C 0.4525(13) 0.1312(19) 0.7252(11) 0.134(10) Uani 0.64(7) 1 d G . P A 1
H24 H 0.450819 0.133216 0.778478 0.161 Uiso 0.64(7) 1 calc R U P A 1
C25 C 0.4177(12) 0.1460(19) 0.6806(14) 0.129(10) Uani 0.64(7) 1 d G . P A 1
H25 H 0.392329 0.158118 0.703315 0.155 Uiso 0.64(7) 1 calc R U P A 1
C90 C 0.4289(19) 0.145(2) 0.598(2) 0.096(3) Uani 0.36(7) 1 d G . P A 2
C91 C 0.480(2) 0.149(3) 0.5663(18) 0.185(12) Uani 0.36(7) 1 d G . P A 2
H91 H 0.490245 0.161701 0.515554 0.222 Uiso 0.36(7) 1 calc R U P A 2
C92 C 0.516(2) 0.135(3) 0.609(2) 0.127(14) Uani 0.36(7) 1 d G . P A 2
H92 H 0.551039 0.138024 0.587860 0.152 Uiso 0.36(7) 1 calc R U P A 2
C93 C 0.5012(18) 0.117(2) 0.684(2) 0.154(6) Uani 0.36(7) 1 d G . P A 2
C94 C 0.4501(18) 0.113(2) 0.7149(17) 0.092(11) Uani 0.36(7) 1 d G . P A 2
H94 H 0.439841 0.100478 0.765635 0.111 Uiso 0.36(7) 1 calc R U P A 2
C95 C 0.4140(16) 0.127(2) 0.672(2) 0.075(10) Uani 0.36(7) 1 d G . P A 2
H95 H 0.379047 0.124155 0.693330 0.090 Uiso 0.36(7) 1 calc R U P A 2
C26 C 0.5315(7) 0.0943(7) 0.7351(7) 0.202(6) Uani 1 1 d . U . . .
H26 H 0.552191 0.080279 0.704878 0.242 Uiso 1 1 calc R U . A 1
C27 C 0.5397(7) 0.0958(6) 0.8033(8) 0.191(5) Uani 1 1 d . U . . .
H27 H 0.518487 0.110044 0.832150 0.230 Uiso 1 1 calc R U . . .
C28 C 0.5733(5) 0.0808(6) 0.8427(6) 0.145(4) Uani 1 1 d . . . . .
C29 C 0.6011(5) 0.0534(5) 0.8133(5) 0.129(3) Uani 1 1 d . . . . .
H29 H 0.598636 0.046069 0.760698 0.155 Uiso 1 1 calc R U . . .
C30 C 0.6340(4) 0.0352(4) 0.8591(5) 0.123(3) Uani 1 1 d . . . . .
H30 H 0.656643 0.019621 0.836782 0.148 Uiso 1 1 calc R U . . .
C31 C 0.6075(6) 0.0653(6) 0.9602(6) 0.159(5) Uani 1 1 d . . . . .
H31 H 0.606574 0.068357 1.013387 0.190 Uiso 1 1 calc R U . . .
C32 C 0.5799(6) 0.0898(7) 0.9159(8) 0.190(6) Uani 1 1 d . . . . .
H32 H 0.565652 0.113230 0.939292 0.227 Uiso 1 1 calc R U . . .
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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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 NI11 N1 91.3(4) 6_655 10_657 ?
N1 NI11 N2 175.5(3) 6_655 8_557 ?
N1 NI11 N2 89.4(2) 10_657 8_557 ?
N1 NI11 N2 89.4(2) 6_655 . ?
N1 NI11 N2 175.5(3) 10_657 . ?
N2 NI11 N2 90.3(4) 8_557 . ?
N1 NI11 CL1 89.2(2) 6_655 8_557 ?
N1 NI11 CL1 93.1(2) 10_657 8_557 ?
N2 NI11 CL1 86.4(2) 8_557 8_557 ?
N2 NI11 CL1 91.3(2) . 8_557 ?
N1 NI11 CL1 93.1(2) 6_655 . ?
N1 NI11 CL1 89.2(2) 10_657 . ?
N2 NI11 CL1 91.3(2) 8_557 . ?
N2 NI11 CL1 86.4(2) . . ?
CL1 NI11 CL1 176.78(13) 8_557 . ?
C17 N1 C18 118.3(7) . . ?
C17 N1 NI11 119.4(6) . 5_565 ?
C18 N1 NI11 122.0(6) . 5_565 ?
C31 N2 C30 119.1(8) . . ?
C31 N2 NI11 122.0(6) . . ?
C30 N2 NI11 118.8(7) . . ?
C5 C1 C2 111.0(4) . . ?
C5 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
C5 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C4 C2 C3 108.3(5) . . ?
C4 C2 C7 113.2(6) . . ?
C3 C2 C7 111.9(6) . . ?
C4 C2 C1 108.7(5) . . ?
C3 C2 C1 107.0(5) . . ?
C7 C2 C1 107.4(5) . . ?
C2 C3 C5 111.3(5) . 12_556 ?
C2 C3 H3A 109.4 . . ?
C5 C3 H3A 109.4 12_556 . ?
C2 C3 H3B 109.4 . . ?
C5 C3 H3B 109.4 12_556 . ?
H3A C3 H3B 108.0 . . ?
C2 C4 C2 114.2(8) . 12_556 ?
C2 C4 H4A 108.7 . . ?
C2 C4 H4A 108.7 12_556 . ?
C2 C4 H4B 108.7 . . ?
C2 C4 H4B 108.7 12_556 . ?
H4A C4 H4B 107.6 . . ?
C1 C5 C6 108.7(5) . . ?
C1 C5 C20 110.7(12) . . ?
C6 C5 C20 111.2(11) . . ?
C1 C5 C3 110.1(6) . 12_556 ?
C6 C5 C3 107.4(5) . 12_556 ?
C20a C5 C3 108.7(13) . 12_556 ?
C1 C5 C90 116.9(16) . . ?
C6 C5 C90 104.8(15) . . ?
C3 C5 C90 108(2) 12_556 . ?
C5 C6 C5 110.5(8) . 12_556 ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 12_556 . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 12_556 . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C12 117.6(7) . . ?
C8 C7 C2 123.8(7) . . ?
C12 C7 C2 118.5(7) . . ?
C7 C8 C9 122.0(8) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 119.6(8) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 118.2(7) . . ?
C11 C10 C13 108.0(10) . . ?
C9 C10 C13 132.6(10) . . ?
C12 C11 C10 120.1(9) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 121.9(9) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
C14 C13 C10 117.0(10) . . ?
C14 C13 H13 121.5 . . ?
C10 C13 H13 121.5 . . ?
C13 C14 C15 115.4(9) . . ?
C13 C14 H14 122.3 . . ?
C15 C14 H14 122.3 . . ?
C16 C15 C19 116.4(8) . . ?
C16 C15 C14 133.5(11) . . ?
C19 C15 C14 110.2(11) . . ?
C15 C16 C17 122.9(10) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
N1 C17 C16 119.3(9) . . ?
N1 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
N1 C18 C19 122.9(9) . . ?
N1 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
C15 C19 C18 119.6(10) . . ?
C15 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21a C20a C25 120.0 . . ?
C21a C20a C5 118.9(17) . . ?
C25a C20a C5 121.1(17) . . ?
C22a C21a C20 120.0 . . ?
C22a C21a H21 120.0 . . ?
C20a C21a H21 120.0 . . ?
C21a C22a C23 120.0 . . ?
C21a C22a H22 120.0 . . ?
C23a C22a H22 120.0 . . ?
C22a C23a C24 120.0 . . ?
C22a C23a C26 113.9(18) . . ?
C24a C23a C26 126.1(18) . . ?
C25a C24a C23 120.0 . . ?
C25a C24a H24 120.0 . . ?
C23a C24a H24 120.0 . . ?
C24a C25a C20 120.0 . . ?
C24a C25a H25 120.0 . . ?
C20a C25a H25 120.0 . . ?
C91b C90b C95 120.0 . . ?
C91b C90b C5 125(2) . . ?
C95b C90b C5 115(2) . . ?
C90b C91b C92 120.0 . . ?
C90b C91b H91 120.0 . . ?
C92b C91b H91 120.0 . . ?
C93b C92b C91 120.0 . . ?
C93b C92b H92 120.0 . . ?
C91b C92b H92 120.0 . . ?
C92b C93b C94 120.0 . . ?
C92b C93b C26 127(2) . . ?
C94b C93b C26 113(2) . . ?
C95b C94b C93 120.0 . . ?
C95b C94b H94 120.0 . . ?
C93b C94b H94 120.0 . . ?
C94b C95b C90 120.0 . . ?
C94b C95b H95 120.0 . . ?
C90b C95b H95 120.0 . . ?
C27 C26 C93 134.7(19) . . ?
C27 C26 C23 126.7(17) . . ?
C27 C26 H26 116.7 . . ?
C23a C26 H26 116.7 . . ?
C26 C27 C28 130.1(15) . . ?
C26 C27 H27 115.0 . . ?
C28 C27 H27 115.0 . . ?
C32 C28 C27 121.2(13) . . ?
C32 C28 C29 114.9(10) . . ?
C27 C28 C29 123.8(12) . . ?
C28 C29 C30 121.4(9) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
N2 C30 C29 119.6(10) . . ?
N2 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
N2 C31 C32 122.6(10) . . ?
N2 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C28 C32 C31 121.5(12) . . ?
C28 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
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
NI11 N1 2.064(6) 6_655 ?
NI11 N1 2.064(6) 10_657 ?
NI11 N2 2.114(7) 8_557 ?
NI11 N2 2.114(6) . ?
NI11 CL1 2.453(2) 8_557 ?
NI11 CL1 2.453(2) . ?
N1 C17 1.341(11) . ?
N1 C18 1.348(10) . ?
N1 NI11 2.064(6) 5_565 ?
N2 C31 1.242(12) . ?
N2 C30 1.310(10) . ?
C1 C5 1.507(9) . ?
C1 C2 1.547(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C4 1.503(8) . ?
C2 C3 1.515(9) . ?
C2 C7 1.528(10) . ?
C3 C5 1.553(9) 12_556 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C2 1.503(8) 12_556 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.534(8) . ?
C5 C20 1.52(2) . ?
C5 C3 1.553(9) 12_556 ?
C5 C90 1.63(4) . ?
C6 C5 1.534(8) 12_556 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.365(11) . ?
C7 C12 1.441(11) . ?
C8 C9 1.369(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.452(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(14) . ?
C10 C13 1.479(8) . ?
C11 C12 1.350(12) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.360(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.523(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.342(15) . ?
C15 C19 1.390(15) . ?
C16 C17 1.440(12) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.399(10) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20a C21 1.3900 . ?
C20a C25 1.3900 . ?
C21a C22 1.3900 . ?
C21a H21 0.9500 . ?
C22a C23 1.3900 . ?
C22a H22 0.9500 . ?
C23a C24 1.3900 . ?
C23a C26 1.60(3) . ?
C24a C25 1.3900 . ?
C24a H24 0.9500 . ?
C25a H25 0.9500 . ?
C90b C91 1.3900 . ?
C90b C95 1.3900 . ?
C91b C92 1.3900 . ?
C91b H91 0.9500 . ?
C92b C93 1.3900 . ?
C92b H92 0.9500 . ?
C93b C94 1.3900 . ?
C93b C26 1.51(4) . ?
C94b C95 1.3900 . ?
C94b H94 0.9500 . ?
C95b H95 0.9500 . ?
C26 C27 1.228(15) . ?
C26 H26 0.9500 . ?
C27 C28 1.320(14) . ?
C27 H27 0.9500 . ?
C28 C32 1.316(15) . ?
C28 C29 1.344(14) . ?
C29 C30 1.420(12) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.410(14) . ?
C31 H31 0.9500 . ?
C32 H32 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
C5 C1 C2 C4 55.9(7) . . . . ?
C5 C1 C2 C3 -60.9(7) . . . . ?
C5 C1 C2 C7 178.8(6) . . . . ?
C4 C2 C3 C5 -56.5(7) . . . 12_556 ?
C7 C2 C3 C5 178.0(6) . . . 12_556 ?
C1 C2 C3 C5 60.6(7) . . . 12_556 ?
C3 C2 C4 C2 58.3(4) . . . 12_556 ?
C7 C2 C4 C2 -176.9(6) . . . 12_556 ?
C1 C2 C4 C2 -57.7(4) . . . 12_556 ?
C2 C1 C5 C6 60.8(7) . . . . ?
C2 C1 C5 C20a -176.7(13) . . . . ?
C2 C1 C5 C3 -56.6(7) . . . 12_556 ?
C2 C1 C5 C90b 179(2) . . . . ?
C1 C5 C6 C5 -60.2(4) . . . 12_556 ?
C20a C5 C6 C5 177.7(14) . . . 12_556 ?
C3 C5 C6 C5 58.9(4) 12_556 . . 12_556 ?
C90b C5 C6 C5 174(2) . . . 12_556 ?
C4 C2 C7 C8 -1.0(8) . . . . ?
C3 C2 C7 C8 121.8(7) . . . . ?
C1 C2 C7 C8 -121.0(7) . . . . ?
C4 C2 C7 C12 -179.1(5) . . . . ?
C3 C2 C7 C12 -56.3(8) . . . . ?
C1 C2 C7 C12 60.9(7) . . . . ?
C12 C7 C8 C9 -4.4(10) . . . . ?
C2 C7 C8 C9 177.4(6) . . . . ?
C7 C8 C9 C10 -0.2(11) . . . . ?
C8 C9 C10 C11 7.0(12) . . . . ?
C8 C9 C10 C13 172.8(8) . . . . ?
C9 C10 C11 C12 -8.9(13) . . . . ?
C13 C10 C11 C12 -178.0(7) . . . . ?
C10 C11 C12 C7 4.4(12) . . . . ?
C8 C7 C12 C11 2.5(10) . . . . ?
C2 C7 C12 C11 -179.3(7) . . . . ?
C11 C10 C13 C14 -173.2(10) . . . . ?
C9 C10 C13 C14 19.9(15) . . . . ?
C10 C13 C14 C15 174.9(7) . . . . ?
C13 C14 C15 C16 2.4(17) . . . . ?
C13 C14 C15 C19 -177.0(10) . . . . ?
C19 C15 C16 C17 -6.0(14) . . . . ?
C14 C15 C16 C17 174.6(9) . . . . ?
C18 N1 C17 C16 2.9(11) . . . . ?
NI11 N1 C17 C16 -170.8(6) 5_565 . . . ?
C15 C16 C17 N1 -0.2(13) . . . . ?
C17 N1 C18 C19 0.7(11) . . . . ?
NI11 N1 C18 C19 174.3(5) 5_565 . . . ?
C16 C15 C19 C18 9.3(13) . . . . ?
C14 C15 C19 C18 -171.1(7) . . . . ?
N1 C18 C19 C15 -7.1(12) . . . . ?
C1 C5 C20a C21a 178(2) . . . . ?
C6 C5 C20a C21a -61(2) . . . . ?
C3 C5 C20a C21a 57(2) 12_556 . . . ?
C1 C5 C20a C25a -1(3) . . . . ?
C6 C5 C20a C25a 120(2) . . . . ?
C3 C5 C20a C25a -122(2) 12_556 . . . ?
C25a C20a C21a C22a 0.0 . . . . ?
C5 C20a C21a C22a -179(2) . . . . ?
C20a C21a C22a C23a 0.0 . . . . ?
C21a C22a C23a C24a 0.0 . . . . ?
C21a C22a C23a C26 179(2) . . . . ?
C22a C23a C24a C25a 0.0 . . . . ?
C26 C23a C24a C25a -179(3) . . . . ?
C23a C24a C25a C20a 0.0 . . . . ?
C21a C20a C25a C24a 0.0 . . . . ?
C5 C20a C25a C24a 179(2) . . . . ?
C1 C5 C90b C91b -157(2) . . . . ?
C6 C5 C90b C91b -37(3) . . . . ?
C3 C5 C90b C91b 78(3) 12_556 . . . ?
C1 C5 C90b C95b 25(4) . . . . ?
C6 C5 C90b C95b 145(3) . . . . ?
C3 C5 C90b C95b -100(3) 12_556 . . . ?
C95b C90b C91b C92b 0.0 . . . . ?
C5 C90b C91b C92b -178(4) . . . . ?
C90b C91b C92b C93b 0.0 . . . . ?
C91b C92b C93b C94b 0.0 . . . . ?
C91b C92b C93b C26 173(4) . . . . ?
C92b C93b C94b C95b 0.0 . . . . ?
C26 C93b C94b C95b -174(4) . . . . ?
C93b C94b C95b C90b 0.0 . . . . ?
C91b C90b C95b C94b 0.0 . . . . ?
C5 C90b C95b C94b 178(4) . . . . ?
C92b C93b C26 C27 150(3) . . . . ?
C94b C93b C26 C27 -37(5) . . . . ?
C22a C23a C26 C27 176(3) . . . . ?
C24a C23a C26 C27 -5(4) . . . . ?
C93b C26 C27 C28 -171(3) . . . . ?
C23a C26 C27 C28 180(2) . . . . ?
C26 C27 C28 C32 175(2) . . . . ?
C26 C27 C28 C29 -8(3) . . . . ?
C32 C28 C29 C30 0.9(19) . . . . ?
C27 C28 C29 C30 -176.3(13) . . . . ?
C31 N2 C30 C29 -6.4(15) . . . . ?
NI11 N2 C30 C29 170.2(7) . . . . ?
C28 C29 C30 N2 6.4(16) . . . . ?
C30 N2 C31 C32 -0.5(19) . . . . ?
NI11 N2 C31 C32 -177.0(11) . . . . ?
C27 C28 C32 C31 169.5(15) . . . . ?
C29 C28 C32 C31 -8(2) . . . . ?
N2 C31 C32 C28 8(2) . . . . ?
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 -0.009 806 341 ' '
2 0.236 0.559 -0.057 3258 874 ' '
