#------------------------------------------------------------------------------
#$Date: 2017-02-04 14:51:39 +0100 (Sat 04 de Feb de 2017) $
#$Revision: 191603 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/15/7041524.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_7041524
loop_
_publ_author_name
'Danopoulos, Andreas A.'
'Braunstein, Pierre'
'Monakhov, Kirill Yu'
'van Leusen, Jan'
'Kögerler, Paul'
'Clémancey, Martin'
'Latour, Jean-Marc'
'Benayad, Anass'
'Tromp, Moniek'
'Rezabal, Elixabete'
'Frison, Gilles'
_publ_section_title
;
 Heteroleptic, two-coordinate [M(NHC){N(SiMe3)2}] (M = Co, Fe) complexes:
 synthesis, reactivity and magnetism rationalized by an unexpected metal
 oxidation state.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1163
_journal_page_last               1171
_journal_paper_doi               10.1039/c6dt03565e
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C72 H96 Co2 N6'
_chemical_formula_sum            'C72 H96 Co2 N6'
_chemical_formula_weight         1163.40
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-03-17 deposited with the CCDC.
2016-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                102.2490(10)
_cell_angle_beta                 113.9150(10)
_cell_angle_gamma                99.5290(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1174(5)
_cell_length_b                   12.5086(5)
_cell_length_c                   13.6791(5)
_cell_measurement_reflns_used    9341
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.57
_cell_volume                     1777.26(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38385
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.024
_diffrn_reflns_theta_min         1.713
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
 The residual electron density was assigned to half a molecule of the
 pentane solvent [55/2 = 28 e per asymmetric unit; half a molecule of
 C5H12 would give 21e].
;
_refine_diff_density_max         1.455
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         10340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0464
_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)+(0.0835P)²+0.1635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8633
_reflns_number_total             10340
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03565e2.cif
_cod_data_source_block           pbad150623
_cod_depositor_comments
'Adding full bibliography for 7041522--7041525.cif.'
_cod_database_code               7041524
_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   0.842
_shelx_estimated_absorpt_t_max   0.905
_shelxl_version_number           2013-4
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
C1 C 0.48026(13) 0.07753(12) 0.28820(11) 0.0211(3) Uani 1 1 d . .
C2 C 0.39974(16) 0.11542(17) 0.11818(13) 0.0361(4) Uani 1 1 d . .
H2 H 0.3404 0.1200 0.0489 0.043 Uiso 1 1 calc R U
C3 C 0.52510(16) 0.15066(17) 0.16166(14) 0.0357(4) Uani 1 1 d . .
H3 H 0.5718 0.1848 0.1292 0.043 Uiso 1 1 calc R U
C4 C 0.24551(14) 0.01575(14) 0.16690(12) 0.0273(3) Uani 1 1 d . .
C5 C 0.18447(14) 0.07419(14) 0.21786(13) 0.0277(3) Uani 1 1 d . .
C6 C 0.06015(16) 0.01952(17) 0.18833(16) 0.0382(4) Uani 1 1 d . .
H6 H 0.0162 0.0566 0.2221 0.046 Uiso 1 1 calc R U
C7 C 0.00017(17) -0.08817(19) 0.11031(19) 0.0474(5) Uani 1 1 d . .
H7 H -0.0842 -0.1246 0.0915 0.057 Uiso 1 1 calc R U
C8 C 0.06230(18) -0.14290(18) 0.0597(2) 0.0517(5) Uani 1 1 d . .
H8 H 0.0200 -0.2169 0.0067 0.062 Uiso 1 1 calc R U
C9 C 0.18654(16) -0.09127(17) 0.08517(16) 0.0410(4) Uani 1 1 d . .
C10 C 0.25149(16) 0.19311(15) 0.30187(14) 0.0330(3) Uani 1 1 d . .
H10 H 0.3407 0.1951 0.3483 0.040 Uiso 1 1 calc R U
C11 C 0.1951(2) 0.2229(2) 0.38220(19) 0.0526(5) Uani 1 1 d . .
H11A H 0.1098 0.2282 0.3400 0.079 Uiso 1 1 calc R U
H11B H 0.2475 0.2963 0.4398 0.079 Uiso 1 1 calc R U
H11C H 0.1918 0.1635 0.4183 0.079 Uiso 1 1 calc R U
C12 C 0.2538(3) 0.28323(19) 0.2431(2) 0.0562(6) Uani 1 1 d . .
H12A H 0.2904 0.2637 0.1919 0.084 Uiso 1 1 calc R U
H12B H 0.3048 0.3577 0.2993 0.084 Uiso 1 1 calc R U
H12C H 0.1678 0.2864 0.2001 0.084 Uiso 1 1 calc R U
C13 C 0.2561(2) -0.14807(19) 0.02558(17) 0.0481(5) Uani 1 1 d . .
H13 H 0.3248 -0.0853 0.0332 0.058 Uiso 1 1 calc R U
C14 C 0.3184(4) -0.2239(4) 0.0852(3) 0.1097(16) Uani 1 1 d . .
H14A H 0.2552 -0.2825 0.0868 0.165 Uiso 1 1 calc R U
H14B H 0.3805 -0.1788 0.1623 0.165 Uiso 1 1 calc R U
H14C H 0.3608 -0.2603 0.0458 0.165 Uiso 1 1 calc R U
C15 C 0.1747(2) -0.2043(2) -0.09690(19) 0.0523(5) Uani 1 1 d . .
H15A H 0.2211 -0.2439 -0.1294 0.078 Uiso 1 1 calc R U
H15B H 0.1500 -0.1467 -0.1333 0.078 Uiso 1 1 calc R U
H15C H 0.0993 -0.2595 -0.1088 0.078 Uiso 1 1 calc R U
C16 C 0.70638(13) 0.16575(14) 0.33860(12) 0.0262(3) Uani 1 1 d . .
C17 C 0.77525(14) 0.08493(14) 0.35109(13) 0.0269(3) Uani 1 1 d . .
C18 C 0.90450(15) 0.12577(16) 0.42188(15) 0.0355(4) Uani 1 1 d . .
H18 H 0.9538 0.0736 0.4317 0.043 Uiso 1 1 calc R U
C19 C 0.96193(16) 0.24050(18) 0.47780(17) 0.0436(4) Uani 1 1 d . .
H19 H 1.0500 0.2662 0.5261 0.052 Uiso 1 1 calc R U
C20 C 0.89258(17) 0.31860(17) 0.46430(17) 0.0419(4) Uani 1 1 d . .
H20 H 0.9334 0.3973 0.5037 0.050 Uiso 1 1 calc R U
C21 C 0.76272(15) 0.28262(15) 0.39307(15) 0.0326(3) Uani 1 1 d . .
C22 C 0.71080(16) -0.04115(14) 0.28866(13) 0.0304(3) Uani 1 1 d . .
H22 H 0.6285 -0.0595 0.2909 0.036 Uiso 1 1 calc R U
C23 C 0.7855(2) -0.11866(18) 0.34139(18) 0.0447(4) Uani 1 1 d . .
H23A H 0.8628 -0.1086 0.3330 0.067 Uiso 1 1 calc R U
H23B H 0.7345 -0.1983 0.3035 0.067 Uiso 1 1 calc R U
H23C H 0.8072 -0.0988 0.4215 0.067 Uiso 1 1 calc R U
C24 C 0.6826(2) -0.06806(19) 0.16488(16) 0.0463(5) Uani 1 1 d . .
H24A H 0.6324 -0.0201 0.1305 0.070 Uiso 1 1 calc R U
H24B H 0.6356 -0.1485 0.1250 0.070 Uiso 1 1 calc R U
H24C H 0.7619 -0.0528 0.1599 0.070 Uiso 1 1 calc R U
C25 C 0.68871(18) 0.36994(16) 0.37864(17) 0.0395(4) Uani 1 1 d . .
H25 H 0.6040 0.3299 0.3132 0.047 Uiso 1 1 calc R U
C26 C 0.6674(5) 0.4118(4) 0.4791(3) 0.130(2) Uani 1 1 d . .
H26A H 0.7487 0.4495 0.5459 0.195 Uiso 1 1 calc R U
H26B H 0.6223 0.3471 0.4909 0.195 Uiso 1 1 calc R U
H26C H 0.6175 0.4662 0.4662 0.195 Uiso 1 1 calc R U
C27 C 0.7464(4) 0.4667(3) 0.3507(4) 0.1081(15) Uani 1 1 d . .
H27A H 0.6915 0.5169 0.3361 0.162 Uiso 1 1 calc R U
H27B H 0.7567 0.4368 0.2836 0.162 Uiso 1 1 calc R U
H27C H 0.8287 0.5099 0.4140 0.162 Uiso 1 1 calc R U
C28 C 0.63321(15) 0.21813(13) 0.63743(12) 0.0270(3) Uani 1 1 d . .
C29 C 0.75014(16) 0.20096(14) 0.65284(14) 0.0306(3) Uani 1 1 d . .
C30 C 0.85973(18) 0.28916(17) 0.72065(17) 0.0437(4) Uani 1 1 d . .
H30 H 0.9381 0.2764 0.7302 0.052 Uiso 1 1 calc R U
C31 C 0.8579(2) 0.39614(18) 0.77526(19) 0.0538(6) Uani 1 1 d . .
C32 C 0.7432(2) 0.41154(16) 0.76044(18) 0.0496(5) Uani 1 1 d . .
H32 H 0.7406 0.4836 0.7979 0.060 Uiso 1 1 calc R U
C33 C 0.63055(19) 0.32582(14) 0.69279(15) 0.0372(4) Uani 1 1 d . .
C34 C 0.75564(16) 0.08693(15) 0.59579(14) 0.0327(3) Uani 1 1 d . .
H34A H 0.8435 0.0889 0.6158 0.049 Uiso 1 1 calc R U
H34B H 0.7079 0.0691 0.5141 0.049 Uiso 1 1 calc R U
H34C H 0.7191 0.0283 0.6202 0.049 Uiso 1 1 calc R U
C35 C 0.9782(3) 0.4932(2) 0.8462(3) 0.0911(11) Uani 1 1 d . .
H35A H 1.0100 0.5188 0.7972 0.137 Uiso 1 1 calc R U
H35B H 1.0415 0.4667 0.8994 0.137 Uiso 1 1 calc R U
H35C H 0.9608 0.5566 0.8879 0.137 Uiso 1 1 calc R U
C36 C 0.5078(2) 0.34819(18) 0.6788(2) 0.0566(6) Uani 1 1 d . .
H36A H 0.5232 0.4281 0.7191 0.085 Uiso 1 1 calc R U
H36B H 0.4684 0.2986 0.7093 0.085 Uiso 1 1 calc R U
H36C H 0.4518 0.3324 0.5987 0.085 Uiso 1 1 calc R U
N1 N 0.37249(11) 0.07088(12) 0.19346(10) 0.0258(3) Uani 1 1 d . .
N2 N 0.57407(11) 0.12747(12) 0.26399(10) 0.0249(3) Uani 1 1 d . .
N3 N 0.52260(12) 0.12772(10) 0.56748(10) 0.0232(2) Uani 1 1 d . .
Co1 Co 0.49298(2) 0.03110(2) 0.41421(2) 0.02093(7) Uani 1 1 d . .
H3N H 0.4587(18) 0.1495(16) 0.5626(16) 0.026(5) Uiso 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 0.0033 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'
Co Co 0.3494 0.9721 '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
N1 C1 N2 100.93(11) . .
N1 C1 Co1 128.74(10) . .
N2 C1 Co1 130.33(10) . .
C3 C2 N1 107.21(13) . .
C3 C2 H2 126.4 . .
N1 C2 H2 126.4 . .
C2 C3 N2 106.67(14) . .
C2 C3 H3 126.7 . .
N2 C3 H3 126.7 . .
C5 C4 C9 123.22(15) . .
C5 C4 N1 118.82(14) . .
C9 C4 N1 117.82(14) . .
C4 C5 C6 117.50(16) . .
C4 C5 C10 120.86(14) . .
C6 C5 C10 121.63(15) . .
C7 C6 C5 120.72(17) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C8 C7 C6 120.42(17) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C9 121.20(19) . .
C7 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
C4 C9 C8 116.85(18) . .
C4 C9 C13 120.88(17) . .
C8 C9 C13 122.27(18) . .
C12 C10 C5 111.52(15) . .
C12 C10 C11 109.92(17) . .
C5 C10 C11 112.80(16) . .
C12 C10 H10 107.4 . .
C5 C10 H10 107.4 . .
C11 C10 H10 107.4 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C15 113.7(2) . .
C14 C13 C9 110.3(2) . .
C15 C13 C9 112.79(17) . .
C14 C13 H13 106.5 . .
C15 C13 H13 106.5 . .
C9 C13 H13 106.5 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C16 C17 122.61(14) . .
C21 C16 N2 118.45(14) . .
C17 C16 N2 118.90(14) . .
C18 C17 C16 117.27(15) . .
C18 C17 C22 121.76(15) . .
C16 C17 C22 120.97(14) . .
C19 C18 C17 121.18(16) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C18 C19 C20 120.66(16) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C19 C20 C21 120.64(18) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C16 C21 C20 117.63(16) . .
C16 C21 C25 122.63(15) . .
C20 C21 C25 119.74(17) . .
C17 C22 C23 113.46(15) . .
C17 C22 C24 110.87(15) . .
C23 C22 C24 109.53(15) . .
C17 C22 H22 107.6 . .
C23 C22 H22 107.6 . .
C24 C22 H22 107.6 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C27 C25 C26 111.4(3) . .
C27 C25 C21 112.83(18) . .
C26 C25 C21 111.56(18) . .
C27 C25 H25 106.9 . .
C26 C25 H25 106.9 . .
C21 C25 H25 106.9 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 N3 119.26(14) . .
C29 C28 C33 118.64(16) . .
N3 C28 C33 122.11(15) . .
C30 C29 C28 120.02(17) . .
C30 C29 C34 120.30(16) . .
C28 C29 C34 119.68(15) . .
C29 C30 C31 121.7(2) . .
C29 C30 H30 119.1 . .
C31 C30 H30 119.1 . .
C32 C31 C30 117.71(18) . .
C32 C31 C35 121.1(2) . .
C30 C31 C35 121.2(2) . .
C31 C32 C33 122.70(19) . .
C31 C32 H32 118.6 . .
C33 C32 H32 118.6 . .
C32 C33 C28 119.19(18) . .
C32 C33 C36 120.27(17) . .
C28 C33 C36 120.54(17) . .
C29 C34 H34A 109.5 . .
C29 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C29 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C31 C35 H35A 109.5 . .
C31 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C31 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C2 N1 C1 112.62(12) . .
C2 N1 C4 121.33(12) . .
C1 N1 C4 125.82(12) . .
C1 N2 C3 112.56(12) . .
C1 N2 C16 125.82(11) . .
C3 N2 C16 121.18(13) . .
C28 N3 Co1 121.25(10) . .
C28 N3 Co1 121.46(9) . 2_656
Co1 N3 Co1 78.30(4) . 2_656
C28 N3 H3N 110.2(13) . .
Co1 N3 H3N 110.8(13) . .
Co1 N3 H3N 111.3(13) 2_656 .
C1 Co1 N3 128.64(5) . .
C1 Co1 N3 129.65(6) . 2_656
N3 Co1 N3 101.70(4) . 2_656
C1 Co1 Co1 179.03(4) . 2_656
N3 Co1 Co1 50.91(3) . 2_656
N3 Co1 Co1 50.79(3) 2_656 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.3921(17) .
C1 N2 1.3965(18) .
C1 Co1 1.8897(14) .
C2 C3 1.338(2) .
C2 N1 1.392(2) .
C2 H2 0.9500 .
C3 N2 1.3971(18) .
C3 H3 0.9500 .
C4 C5 1.396(2) .
C4 C9 1.397(2) .
C4 N1 1.4368(19) .
C5 C6 1.396(2) .
C5 C10 1.520(2) .
C6 C7 1.385(3) .
C6 H6 0.9500 .
C7 C8 1.380(3) .
C7 H7 0.9500 .
C8 C9 1.401(3) .
C8 H8 0.9500 .
C9 C13 1.546(3) .
C10 C12 1.520(3) .
C10 C11 1.527(3) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.483(3) .
C13 C15 1.485(3) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C21 1.398(2) .
C16 C17 1.409(2) .
C16 N2 1.4328(18) .
C17 C18 1.395(2) .
C17 C22 1.519(2) .
C18 C19 1.379(3) .
C18 H18 0.9500 .
C19 C20 1.385(3) .
C19 H19 0.9500 .
C20 C21 1.402(2) .
C20 H20 0.9500 .
C21 C25 1.519(2) .
C22 C23 1.529(2) .
C22 C24 1.532(2) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C27 1.495(3) .
C25 C26 1.502(3) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.406(2) .
C28 N3 1.411(2) .
C28 C33 1.411(2) .
C29 C30 1.387(2) .
C29 C34 1.500(2) .
C30 C31 1.396(3) .
C30 H30 0.9500 .
C31 C32 1.374(4) .
C31 C35 1.519(3) .
C32 C33 1.393(3) .
C32 H32 0.9500 .
C33 C36 1.502(3) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
N3 Co1 2.0387(12) .
N3 Co1 2.0421(12) 2_656
N3 H3N 0.84(2) .
Co1 N3 2.0421(12) 2_656
Co1 Co1 2.5765(4) 2_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_4
N1 C2 C3 N2 -0.1(2) .
C9 C4 C5 C6 2.9(2) .
N1 C4 C5 C6 178.48(14) .
C9 C4 C5 C10 -176.80(16) .
N1 C4 C5 C10 -1.2(2) .
C4 C5 C6 C7 -0.7(3) .
C10 C5 C6 C7 179.01(17) .
C5 C6 C7 C8 -0.5(3) .
C6 C7 C8 C9 -0.4(4) .
C5 C4 C9 C8 -3.7(3) .
N1 C4 C9 C8 -179.33(17) .
C5 C4 C9 C13 175.60(17) .
N1 C4 C9 C13 0.0(3) .
C7 C8 C9 C4 2.4(3) .
C7 C8 C9 C13 -176.9(2) .
C4 C5 C10 C12 79.3(2) .
C6 C5 C10 C12 -100.4(2) .
C4 C5 C10 C11 -156.39(16) .
C6 C5 C10 C11 23.9(2) .
C4 C9 C13 C14 93.0(3) .
C8 C9 C13 C14 -87.7(3) .
C4 C9 C13 C15 -138.5(2) .
C8 C9 C13 C15 40.8(3) .
C21 C16 C17 C18 0.5(2) .
N2 C16 C17 C18 178.14(13) .
C21 C16 C17 C22 -178.83(14) .
N2 C16 C17 C22 -1.2(2) .
C16 C17 C18 C19 0.5(2) .
C22 C17 C18 C19 179.79(16) .
C17 C18 C19 C20 -0.5(3) .
C18 C19 C20 C21 -0.3(3) .
C17 C16 C21 C20 -1.3(2) .
N2 C16 C21 C20 -178.99(15) .
C17 C16 C21 C25 179.33(15) .
N2 C16 C21 C25 1.7(2) .
C19 C20 C21 C16 1.2(3) .
C19 C20 C21 C25 -179.40(18) .
C18 C17 C22 C23 21.3(2) .
C16 C17 C22 C23 -159.43(15) .
C18 C17 C22 C24 -102.48(18) .
C16 C17 C22 C24 76.81(19) .
C16 C21 C25 C27 -129.9(3) .
C20 C21 C25 C27 50.7(3) .
C16 C21 C25 C26 103.7(3) .
C20 C21 C25 C26 -75.6(3) .
N3 C28 C29 C30 179.52(15) .
C33 C28 C29 C30 -0.5(2) .
N3 C28 C29 C34 -0.6(2) .
C33 C28 C29 C34 179.43(15) .
C28 C29 C30 C31 0.1(3) .
C34 C29 C30 C31 -179.76(18) .
C29 C30 C31 C32 0.5(3) .
C29 C30 C31 C35 -178.0(2) .
C30 C31 C32 C33 -0.8(3) .
C35 C31 C32 C33 177.7(3) .
C31 C32 C33 C28 0.5(3) .
C31 C32 C33 C36 -179.3(2) .
C29 C28 C33 C32 0.2(2) .
N3 C28 C33 C32 -179.82(16) .
C29 C28 C33 C36 179.94(18) .
N3 C28 C33 C36 -0.1(3) .
C3 C2 N1 C1 0.6(2) .
C3 C2 N1 C4 -174.13(16) .
N2 C1 N1 C2 -0.85(17) .
Co1 C1 N1 C2 179.02(12) .
N2 C1 N1 C4 173.62(14) .
Co1 C1 N1 C4 -6.5(2) .
C5 C4 N1 C2 -104.51(18) .
C9 C4 N1 C2 71.3(2) .
C5 C4 N1 C1 81.46(19) .
C9 C4 N1 C1 -102.74(19) .
N1 C1 N2 C3 0.80(17) .
Co1 C1 N2 C3 -179.07(12) .
N1 C1 N2 C16 173.20(14) .
Co1 C1 N2 C16 -6.7(2) .
C2 C3 N2 C1 -0.5(2) .
C2 C3 N2 C16 -173.27(16) .
C21 C16 N2 C1 -102.66(18) .
C17 C16 N2 C1 79.59(19) .
C21 C16 N2 C3 69.1(2) .
C17 C16 N2 C3 -108.62(17) .
C29 C28 N3 Co1 -45.45(17) .
C33 C28 N3 Co1 134.56(13) .
C29 C28 N3 Co1 49.90(17) 2_656
C33 C28 N3 Co1 -130.09(14) 2_656
N1 C1 Co1 N3 -98.10(14) .
N2 C1 Co1 N3 81.74(15) .
N1 C1 Co1 N3 80.50(14) 2_656
N2 C1 Co1 N3 -99.66(14) 2_656
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
1 0.033 0.393 0.347 9.1 0.8
2 0.500 0.500 1.000 239.9 53.5
3 0.967 0.607 0.653 9.1 0.8
