#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/77/7017767.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_7017767
loop_
_publ_author_name
'Devoille, Aline M. J.'
'Love, Jason B.'
_publ_section_title
;
 Double-pillared cobalt Pacman complexes: synthesis, structures and oxygen
 reduction catalysis.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              65
_journal_page_last               72
_journal_paper_doi               10.1039/c1dt11424g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C35.25 H30.50 B0.33 Co F1.33 N5.25 O'
_chemical_formula_sum            'C35.25 H30.5 B0.33 Co F1.33 N5.25 O'
_chemical_formula_weight         631.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           165
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   27.5796(4)
_cell_length_b                   27.5796(4)
_cell_length_c                   15.5052(3)
_cell_measurement_reflns_used    12926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.1287
_cell_measurement_theta_min      1.8481
_cell_volume                     10213.7(3)
_computing_cell_refinement       'SAINT (SIEMANS, 1995)'
_computing_data_collection       'SMART (SIEMANS, 1993)'
_computing_data_reduction        'SAINT (SIEMANS, 1995)'
_computing_molecular_graphics    'ORTEP (FARRUGIA, 1997)'
_computing_publication_material  'ENCIFER (ALLEN ET AL., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.1574
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            50108
_diffrn_reflns_theta_full        73.29
_diffrn_reflns_theta_max         73.29
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    4.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3929
_exptl_crystal_size_max          0.2613
_exptl_crystal_size_mid          0.1428
_exptl_crystal_size_min          0.0669
_platon_squeeze_details
;
;
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.749
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6781
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.749
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1588P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                4322
_reflns_number_total             6781
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1dt11424g.txt
_cod_data_source_block           jl0022
_cod_depositor_comments
;
The following automatic conversions were performed:
'__computing_data_collection' tag replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      P-3C1
_cod_original_formula_sum        'C35.25 H30.50 B0.33 Co F1.33 N5.25 O'
_cod_database_code               7017767
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z+1/2'
'-x+y, -x, z'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'-y, -x, z-1/2'
'x-y, x, -z'
'x, x-y, z-1/2'
'-x+y, y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.46219(2) 0.11665(2) 0.24566(4) 0.04128(17) Uani 1 1 d .
F1 F 0.61235(10) 0.29693(11) 0.3960(2) 0.0798(8) Uani 1 1 d .
F2 F 0.6667 0.3333 0.5104(3) 0.0901(14) Uani 1 3 d S
B1 B 0.6667 0.3333 0.4215(5) 0.0458(15) Uani 1 3 d S
O1 O 0.41427(10) 0.04310(9) 0.29313(16) 0.0447(5) Uani 1 1 d D
N2 N 0.40481(12) 0.10199(11) 0.16856(19) 0.0444(6) Uani 1 1 d .
N3 N 0.43000(11) 0.14529(11) 0.32099(19) 0.0449(6) Uani 1 1 d .
N1 N 0.48551(11) 0.08161(11) 0.15465(18) 0.0428(6) Uani 1 1 d .
N4 N 0.51516(11) 0.13203(11) 0.34772(19) 0.0444(6) Uani 1 1 d .
N5 N 0.50932(11) 0.19154(11) 0.19476(19) 0.0436(6) Uani 1 1 d .
C15 C 0.50011(14) 0.15166(13) 0.4128(2) 0.0463(7) Uani 1 1 d .
H15 H 0.5192 0.1597 0.4651 0.056 Uiso 1 1 calc R
C14 C 0.45435(14) 0.16030(14) 0.4019(2) 0.0473(8) Uani 1 1 d .
C20 C 0.61306(14) 0.07383(14) 0.3648(2) 0.0452(7) Uani 1 1 d .
C33 C 0.54229(15) 0.25107(15) 0.0715(3) 0.0507(8) Uani 1 1 d .
H33 H 0.5425 0.2548 0.0119 0.061 Uiso 1 1 calc R
C4 C 0.32332(15) 0.07395(16) 0.1041(3) 0.0537(9) Uani 1 1 d .
H4 H 0.2883 0.0693 0.0914 0.064 Uiso 1 1 calc R
C2 C 0.40091(14) 0.06779(14) 0.1005(2) 0.0457(7) Uani 1 1 d .
C21 C 0.58821(15) -0.02230(15) 0.1346(2) 0.0472(8) Uani 1 1 d .
H21 H 0.6224 -0.0213 0.1316 0.057 Uiso 1 1 calc R
C25 C 0.58611(14) 0.12827(14) 0.1524(2) 0.0461(8) Uani 1 1 d .
H25 H 0.5863 0.1619 0.1582 0.055 Uiso 1 1 calc R
C29 C 0.56185(13) 0.07527(13) 0.3585(2) 0.0421(7) Uani 1 1 d .
C1 C 0.44699(13) 0.05948(14) 0.0939(2) 0.0445(7) Uiso 1 1 d .
H1 H 0.4502 0.0392 0.0486 0.053 Uiso 1 1 calc R
C5 C 0.35811(14) 0.10584(14) 0.1726(2) 0.0471(8) Uiso 1 1 d .
C22 C 0.58790(14) 0.02816(14) 0.1384(2) 0.0442(7) Uani 1 1 d .
C18 C 0.66628(15) 0.17500(15) 0.3710(3) 0.0529(9) Uani 1 1 d .
H18 H 0.7003 0.2082 0.3752 0.063 Uiso 1 1 calc R
C26 C 0.53609(14) 0.07939(13) 0.1480(2) 0.0421(7) Uani 1 1 d .
C28 C 0.48585(14) -0.02506(13) 0.1441(2) 0.0428(7) Uani 1 1 d .
H28 H 0.4516 -0.0261 0.1467 0.051 Uiso 1 1 calc R
C27 C 0.53518(13) 0.02669(13) 0.1429(2) 0.0413(7) Uani 1 1 d .
C6 C 0.34986(15) 0.14186(15) 0.2382(2) 0.0496(8) Uani 1 1 d .
C34 C 0.51031(14) 0.19912(14) 0.1099(2) 0.0471(8) Uani 1 1 d .
H34 H 0.4887 0.1683 0.0749 0.057 Uiso 1 1 calc R
C19 C 0.66534(14) 0.12544(15) 0.3710(3) 0.0506(8) Uani 1 1 d .
H19 H 0.6987 0.1248 0.3750 0.061 Uiso 1 1 calc R
C3 C 0.34993(15) 0.05053(15) 0.0585(2) 0.0508(8) Uani 1 1 d .
H3 H 0.3365 0.0279 0.0098 0.061 Uiso 1 1 calc R
C23 C 0.63881(15) 0.08056(15) 0.1411(2) 0.0487(8) Uani 1 1 d .
H23 H 0.6730 0.0815 0.1378 0.058 Uiso 1 1 calc R
C12 C 0.38411(15) 0.17855(15) 0.3955(3) 0.0521(9) Uani 1 1 d .
H12 H 0.3585 0.1899 0.4093 0.063 Uiso 1 1 calc R
C11 C 0.38750(15) 0.15545(14) 0.3160(2) 0.0481(8) Uani 1 1 d .
C17 C 0.61543(15) 0.17695(15) 0.3645(2) 0.0504(8) Uani 1 1 d .
H17 H 0.6168 0.2113 0.3656 0.060 Uiso 1 1 calc R
C13 C 0.42568(15) 0.18139(15) 0.4492(3) 0.0534(9) Uani 1 1 d .
H13 H 0.4331 0.1947 0.5056 0.064 Uiso 1 1 calc R
C16 C 0.56497(14) 0.12889(14) 0.3566(2) 0.0449(7) Uani 1 1 d .
C32 C 0.57383(15) 0.29710(15) 0.1231(3) 0.0533(9) Uani 1 1 d .
H32 H 0.5951 0.3325 0.0990 0.064 Uiso 1 1 calc R
C30 C 0.54022(15) 0.23643(14) 0.2439(3) 0.0497(8) Uani 1 1 d .
H30 H 0.5397 0.2319 0.3034 0.060 Uiso 1 1 calc R
C9 C 0.28831(16) 0.11055(17) 0.2696(3) 0.0618(10) Uani 1 1 d .
H9A H 0.2811 0.1364 0.3018 0.074 Uiso 1 1 calc R
H9B H 0.2638 0.0983 0.2197 0.074 Uiso 1 1 calc R
C7 C 0.36454(18) 0.19963(16) 0.1953(3) 0.0600(10) Uani 1 1 d .
H7A H 0.3635 0.2239 0.2396 0.072 Uiso 1 1 calc R
H7B H 0.4026 0.2172 0.1735 0.072 Uiso 1 1 calc R
C31 C 0.57307(16) 0.28953(15) 0.2095(3) 0.0563(9) Uani 1 1 d .
H31 H 0.5945 0.3198 0.2456 0.068 Uiso 1 1 calc R
C8 C 0.32545(19) 0.19559(18) 0.1210(3) 0.0678(11) Uani 1 1 d .
H8A H 0.3258 0.1714 0.0768 0.102 Uiso 1 1 calc R
H8B H 0.3382 0.2322 0.0974 0.102 Uiso 1 1 calc R
H8C H 0.2880 0.1807 0.1426 0.102 Uiso 1 1 calc R
C24 C 0.63772(14) 0.12877(15) 0.1485(2) 0.0483(8) Uani 1 1 d .
H24 H 0.6712 0.1627 0.1509 0.058 Uiso 1 1 calc R
C10 C 0.27398(19) 0.06021(18) 0.3258(3) 0.0733(12) Uani 1 1 d .
H10A H 0.2868 0.0374 0.2984 0.110 Uiso 1 1 calc R
H10B H 0.2342 0.0387 0.3337 0.110 Uiso 1 1 calc R
H10C H 0.2919 0.0726 0.3809 0.110 Uiso 1 1 calc R
C100 C 0.2324(8) 0.2440(8) 0.2124(8) 0.101(7) Uiso 0.25 1 d PG
N6 N 0.2803(6) 0.2776(6) 0.2603(10) 0.140(7) Uiso 0.25 1 d PG
C104 C 0.2850(4) 0.2625(5) 0.3442(9) 0.063(4) Uiso 0.25 1 d PG
C103 C 0.2417(5) 0.2139(5) 0.3801(7) 0.067(4) Uiso 0.25 1 d PG
C102 C 0.1937(5) 0.1804(5) 0.3322(10) 0.096(7) Uiso 0.25 1 d PG
C101 C 0.1891(6) 0.1954(7) 0.2484(10) 0.124(8) Uiso 0.25 1 d PG
H100 H 0.397(4) 0.0000 0.2500 0.149 Uiso 1 2 d S
H101 H 0.395(3) 0.039(3) 0.338(3) 0.149 Uiso 1 1 d 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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
N2 Co1 N3 87.77(13) . .
N2 Co1 O1 87.45(11) . .
N3 Co1 O1 89.18(11) . .
N2 Co1 N5 90.81(12) . .
N3 Co1 N5 90.64(12) . .
O1 Co1 N5 178.26(11) . .
N2 Co1 N1 83.40(12) . .
N3 Co1 N1 171.00(12) . .
O1 Co1 N1 88.72(10) . .
N5 Co1 N1 91.20(11) . .
N2 Co1 N4 169.35(12) . .
N3 Co1 N4 82.52(12) . .
O1 Co1 N4 88.03(10) . .
N5 Co1 N4 93.66(11) . .
N1 Co1 N4 106.14(11) . .
F1 B1 F1 112.2(3) 2_655 .
F1 B1 F1 112.2(3) 2_655 4_665
F1 B1 F1 112.2(3) . 4_665
F1 B1 F2 106.6(3) 2_655 .
F1 B1 F2 106.6(3) . .
F1 B1 F2 106.6(3) 4_665 .
Co1 O1 H100 122.5(12) . .
Co1 O1 H101 121(5) . .
H100 O1 H101 114(6) . .
C5 N2 C2 109.8(3) . .
C5 N2 Co1 134.2(3) . .
C2 N2 Co1 114.0(2) . .
C11 N3 C14 109.6(3) . .
C11 N3 Co1 134.9(3) . .
C14 N3 Co1 115.6(2) . .
C1 N1 C26 120.4(3) . .
C1 N1 Co1 110.5(2) . .
C26 N1 Co1 129.1(2) . .
C15 N4 C16 117.7(3) . .
C15 N4 Co1 109.9(2) . .
C16 N4 Co1 132.2(2) . .
C34 N5 C30 117.7(3) . .
C34 N5 Co1 120.7(2) . .
C30 N5 Co1 121.5(3) . .
N4 C15 C14 118.3(3) . .
N4 C15 H15 120.8 . .
C14 C15 H15 120.8 . .
N3 C14 C13 108.0(3) . .
N3 C14 C15 113.6(3) . .
C13 C14 C15 138.4(4) . .
C21 C20 C19 121.8(3) 6 .
C21 C20 C29 118.8(3) 6 .
C19 C20 C29 119.4(3) . .
C32 C33 C34 119.0(4) . .
C32 C33 H33 120.5 . .
C34 C33 H33 120.5 . .
C3 C4 C5 108.7(3) . .
C3 C4 H4 125.6 . .
C5 C4 H4 125.6 . .
N2 C2 C3 108.0(3) . .
N2 C2 C1 113.5(3) . .
C3 C2 C1 138.5(3) . .
C22 C21 C20 122.2(3) . 6
C22 C21 H21 118.9 . .
C20 C21 H21 118.9 6 .
C26 C25 C24 121.4(3) . .
C26 C25 H25 119.3 . .
C24 C25 H25 119.3 . .
C28 C29 C16 122.2(3) 6 .
C28 C29 C20 119.4(3) 6 .
C16 C29 C20 118.4(3) . .
N1 C1 C2 117.3(3) . .
N1 C1 H1 121.4 . .
C2 C1 H1 121.4 . .
N2 C5 C4 107.2(3) . .
N2 C5 C6 123.1(3) . .
C4 C5 C6 129.6(3) . .
C21 C22 C23 121.2(3) . .
C21 C22 C27 119.0(3) . .
C23 C22 C27 119.8(3) . .
C19 C18 C17 120.8(3) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C25 C26 N1 118.6(3) . .
C25 C26 C27 119.8(3) . .
N1 C26 C27 121.4(3) . .
C27 C28 C29 121.6(3) . 6
C27 C28 H28 119.2 . .
C29 C28 H28 119.2 6 .
C28 C27 C22 119.0(3) . .
C28 C27 C26 123.1(3) . .
C22 C27 C26 117.8(3) . .
C11 C6 C5 112.9(3) . .
C11 C6 C9 108.3(3) . .
C5 C6 C9 109.1(3) . .
C11 C6 C7 106.7(3) . .
C5 C6 C7 109.3(3) . .
C9 C6 C7 110.6(3) . .
N5 C34 C33 122.7(3) . .
N5 C34 H34 118.7 . .
C33 C34 H34 118.7 . .
C18 C19 C20 120.2(3) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C4 C3 C2 106.2(3) . .
C4 C3 H3 126.9 . .
C2 C3 H3 126.9 . .
C24 C23 C22 120.3(3) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C13 C12 C11 108.1(3) . .
C13 C12 H12 126.0 . .
C11 C12 H12 126.0 . .
N3 C11 C12 107.9(3) . .
N3 C11 C6 124.0(3) . .
C12 C11 C6 128.0(3) . .
C16 C17 C18 120.7(3) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C12 C13 C14 106.5(3) . .
C12 C13 H13 126.8 . .
C14 C13 H13 126.8 . .
C17 C16 N4 119.7(3) . .
C17 C16 C29 120.3(3) . .
N4 C16 C29 120.0(3) . .
C31 C32 C33 118.5(3) . .
C31 C32 H32 120.7 . .
C33 C32 H32 120.7 . .
N5 C30 C31 122.4(4) . .
N5 C30 H30 118.8 . .
C31 C30 H30 118.8 . .
C10 C9 C6 113.7(3) . .
C10 C9 H9A 108.8 . .
C6 C9 H9A 108.8 . .
C10 C9 H9B 108.8 . .
C6 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
C8 C7 C6 115.1(3) . .
C8 C7 H7A 108.5 . .
C6 C7 H7A 108.5 . .
C8 C7 H7B 108.5 . .
C6 C7 H7B 108.5 . .
H7A C7 H7B 107.5 . .
C32 C31 C30 119.7(4) . .
C32 C31 H31 120.2 . .
C30 C31 H31 120.2 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C23 C24 C25 120.7(3) . .
C23 C24 H24 119.6 . .
C25 C24 H24 119.6 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N6 C100 C100 67.2(10) 3 3
N6 C100 C104 65.6(4) 3 3
C100 C100 C104 132.3(10) 3 3
N6 C100 N6 13.3(12) 3 .
C100 C100 N6 53.9(5) 3 .
C104 C100 N6 78.8(8) 3 .
N6 C100 C101 133.2(12) 3 .
C100 C100 C101 66.3(5) 3 .
C104 C100 C101 161.2(9) 3 .
N6 C100 C101 120.0 . .
N6 C100 C101 126.9(18) 3 3
C100 C100 C101 60.1(8) 3 3
C104 C100 C101 163(3) 3 3
N6 C100 C101 113.8(10) . 3
C101 C100 C101 11.9(17) . 3
N6 C100 C103 123.2(14) 3 3
C100 C100 C103 165(3) 3 3
C104 C100 C103 57.9(10) 3 3
N6 C100 C103 136.3(5) . 3
C101 C100 C103 103.35(17) . 3
C101 C100 C103 107.6(10) 3 3
N6 C100 C102 170(4) 3 3
C100 C100 C102 114.1(11) 3 3
C104 C100 C102 111.3(14) 3 3
N6 C100 C102 165(2) . 3
C101 C100 C102 50.3(10) . 3
C101 C100 C102 54.3(3) 3 3
C103 C100 C102 53.5(9) 3 3
N6 N6 C100 112.8(10) 3 3
N6 N6 C104 174(3) 3 .
C100 N6 C104 61.4(9) 3 .
N6 N6 C100 54.0(3) 3 .
C100 N6 C100 58.9(10) 3 .
C104 N6 C100 120.0 . .
N6 N6 C104 5.1(19) 3 3
C100 N6 C104 107.9(9) 3 3
C104 N6 C104 169.33(12) . 3
C100 N6 C104 49.33(16) . 3
C100 C104 N6 53.0(7) 3 .
C100 C104 C103 67.3(7) 3 .
N6 C104 C103 120.0 . .
C100 C104 N6 51.8(8) 3 3
N6 C104 N6 1.3(5) . 3
C103 C104 N6 118.80(13) . 3
C102 C103 C104 120.0 . .
C102 C103 C100 65.4(4) . 3
C104 C103 C100 54.8(4) . 3
C101 C102 C103 117.9(4) 3 .
C101 C102 C101 12(2) 3 .
C103 C102 C101 120.0 . .
C101 C102 C100 57.4(6) 3 3
C103 C102 C100 61.1(7) . 3
C101 C102 C100 59.1(7) . 3
C101 C101 C102 107(8) 3 3
C101 C101 C102 61(6) 3 .
C102 C101 C102 163(2) 3 .
C101 C101 C100 99(2) 3 .
C102 C101 C100 72.29(18) 3 .
C102 C101 C100 120.0 . .
C101 C101 C100 69(2) 3 3
C102 C101 C100 122.9(16) 3 3
C102 C101 C100 66.6(7) . 3
C100 C101 C100 53.6(7) . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 1.859(3) .
Co1 N3 1.865(3) .
Co1 O1 1.929(2) .
Co1 N5 1.973(3) .
Co1 N1 1.990(3) .
Co1 N4 2.049(3) .
F1 B1 1.380(3) .
F2 B1 1.378(9) .
B1 F1 1.380(3) 2_655
B1 F1 1.380(3) 4_665
O1 H100 1.234(11) .
O1 H101 0.84(2) .
N2 C5 1.346(4) .
N2 C2 1.383(4) .
N3 C11 1.337(4) .
N3 C14 1.385(5) .
N1 C1 1.319(4) .
N1 C26 1.431(4) .
N4 C15 1.308(5) .
N4 C16 1.426(4) .
N5 C34 1.330(5) .
N5 C30 1.336(4) .
C15 C14 1.407(5) .
C15 H15 0.9300 .
C14 C13 1.401(5) .
C20 C21 1.387(5) 6
C20 C19 1.436(5) .
C20 C29 1.436(5) .
C33 C32 1.379(5) .
C33 C34 1.386(5) .
C33 H33 0.9300 .
C4 C3 1.389(5) .
C4 C5 1.407(5) .
C4 H4 0.9300 .
C2 C3 1.399(5) .
C2 C1 1.403(5) .
C21 C22 1.397(5) .
C21 C20 1.387(5) 6
C21 H21 0.9300 .
C25 C26 1.366(5) .
C25 C24 1.418(5) .
C25 H25 0.9300 .
C29 C28 1.396(4) 6
C29 C16 1.438(5) .
C1 H1 0.9300 .
C5 C6 1.517(5) .
C22 C23 1.426(5) .
C22 C27 1.436(4) .
C18 C19 1.354(5) .
C18 C17 1.434(5) .
C18 H18 0.9300 .
C26 C27 1.443(4) .
C28 C27 1.395(4) .
C28 C29 1.396(4) 6
C28 H28 0.9300 .
C6 C11 1.511(5) .
C6 C9 1.548(5) .
C6 C7 1.581(5) .
C34 H34 0.9300 .
C19 H19 0.9300 .
C3 H3 0.9300 .
C23 C24 1.350(5) .
C23 H23 0.9300 .
C12 C13 1.388(5) .
C12 C11 1.411(5) .
C12 H12 0.9300 .
C17 C16 1.365(5) .
C17 H17 0.9300 .
C13 H13 0.9300 .
C32 C31 1.355(6) .
C32 H32 0.9300 .
C30 C31 1.387(5) .
C30 H30 0.9300 .
C9 C10 1.515(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C7 C8 1.544(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C31 H31 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C24 H24 0.9300 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C100 N6 1.219(11) 3
C100 C100 1.29(2) 3
C100 C104 1.341(18) 3
C100 N6 1.3900 .
C100 C101 1.3900 .
C100 C101 1.469(16) 3
C100 C103 1.51(2) 3
C100 C102 1.572(15) 3
N6 N6 0.35(3) 3
N6 C100 1.219(13) 3
N6 C104 1.3900 .
N6 C104 1.73(3) 3
C104 C100 1.341(16) 3
C104 C103 1.3900 .
C104 N6 1.73(3) 3
C103 C102 1.3900 .
C103 C100 1.51(2) 3
C102 C101 1.27(3) 3
C102 C101 1.3900 .
C102 C100 1.572(14) 3
C101 C101 0.31(4) 3
C101 C102 1.27(3) 3
C101 C100 1.469(15) 3
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 0.000 0.000 -0.006 1432.5 422.0
