#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:34:29 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/95/4349556.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_4349556
loop_
_publ_author_name
'Zhang, Li'
'Hou, Lei'
'Zhao, Xin'
'Zhang, Zengqi'
'Wang, Yongsong'
'Li, Jun'
_publ_section_title
;
 Three metalloporphyrin frameworks containing imidazole groups: synthesis,
 characterization and properties
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              360
_journal_paper_doi               10.1039/C6QI00381H
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C50 H26 Co F6 N8'
_chemical_formula_weight         911.72
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-16 deposited with the CCDC.
2016-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.307(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.892(4)
_cell_length_b                   15.6147(19)
_cell_length_c                   21.209(3)
_cell_measurement_temperature    296(2)
_cell_volume                     10147(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25406
_diffrn_reflns_theta_full        25.23
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.9687
_exptl_absorpt_correction_T_min  0.9536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         9140
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1609P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2350
_refine_ls_wR_factor_ref         0.2619
_reflns_number_gt                4371
_reflns_number_total             9140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00381h2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4349556
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.31438(2) 0.24960(4) 0.30130(3) 0.0364(3) Uani 1 1 d .
C1 C 0.3582(2) 0.1701(3) 0.4456(2) 0.0446(14) Uani 1 1 d .
C2 C 0.4004(2) 0.1500(4) 0.4987(3) 0.0644(18) Uani 1 1 d .
H2 H 0.4060 0.1219 0.5403 0.077 Uiso 1 1 calc R
C3 C 0.4304(2) 0.1786(4) 0.4786(3) 0.0683(19) Uani 1 1 d .
H3 H 0.4606 0.1749 0.5035 0.082 Uiso 1 1 calc R
C4 C 0.4064(2) 0.2166(4) 0.4096(3) 0.0528(15) Uani 1 1 d .
C5 C 0.4257(2) 0.2552(4) 0.3721(3) 0.0556(15) Uani 1 1 d .
C6 C 0.4022(2) 0.2892(4) 0.3048(3) 0.0555(15) Uani 1 1 d .
C7 C 0.4229(2) 0.3275(4) 0.2644(3) 0.0643(17) Uani 1 1 d .
H7 H 0.4527 0.3341 0.2778 0.077 Uiso 1 1 calc R
C8 C 0.3911(2) 0.3511(4) 0.2051(3) 0.0627(17) Uani 1 1 d .
H8 H 0.3942 0.3779 0.1683 0.075 Uiso 1 1 calc R
C9 C 0.3509(2) 0.3285(3) 0.2067(3) 0.0482(15) Uani 1 1 d .
C10 C 0.3101(2) 0.3425(3) 0.1522(3) 0.0439(14) Uani 1 1 d .
C11 C 0.27106(19) 0.3207(3) 0.1546(2) 0.0428(14) Uani 1 1 d .
C12 C 0.22884(19) 0.3315(3) 0.0982(3) 0.0489(14) Uani 1 1 d .
H12 H 0.2234 0.3527 0.0543 0.059 Uiso 1 1 calc R
C13 C 0.1984(2) 0.3060(3) 0.1187(3) 0.0471(14) Uani 1 1 d .
H13 H 0.1683 0.3053 0.0923 0.057 Uiso 1 1 calc R
C14 C 0.22231(19) 0.2796(3) 0.1907(2) 0.0385(12) Uani 1 1 d .
C15 C 0.20226(18) 0.2491(3) 0.2326(3) 0.0404(12) Uani 1 1 d .
C16 C 0.22573(19) 0.2202(3) 0.3000(3) 0.0420(13) Uani 1 1 d .
C17 C 0.20644(19) 0.1935(3) 0.3453(3) 0.0496(14) Uani 1 1 d .
H17 H 0.1769 0.1944 0.3351 0.059 Uiso 1 1 calc R
C18 C 0.2384(2) 0.1674(4) 0.4043(3) 0.0556(16) Uani 1 1 d .
H18 H 0.2352 0.1462 0.4429 0.067 Uiso 1 1 calc R
C19 C 0.27865(18) 0.1772(3) 0.3985(2) 0.0392(12) Uani 1 1 d .
C20 C 0.3204(2) 0.1549(3) 0.4495(2) 0.0427(14) Uani 1 1 d .
C21 C 0.47350(16) 0.2684(5) 0.4065(3) 0.101(3) Uani 1 1 d GU
C22 C 0.4907(2) 0.3405(4) 0.4475(4) 0.123(3) Uani 1 1 d GU
H22 H 0.4722 0.3813 0.4523 0.147 Uiso 1 1 calc R
C23 C 0.5357(2) 0.3518(5) 0.4813(3) 0.143(3) Uani 1 1 d GDU
C24 C 0.56341(15) 0.2909(6) 0.4740(4) 0.149(4) Uani 1 1 d GDU
C25 C 0.5462(2) 0.2187(5) 0.4330(4) 0.177(4) Uani 1 1 d GDU
C26 C 0.5012(3) 0.2075(4) 0.3993(4) 0.151(3) Uani 1 1 d GU
H26 H 0.4897 0.1592 0.3718 0.182 Uiso 1 1 calc R
C27 C 0.30885(18) 0.3897(3) 0.0896(3) 0.0439(13) Uani 1 1 d .
C28 C 0.3176(2) 0.4743(4) 0.0925(3) 0.0548(16) Uani 1 1 d .
H28 H 0.3220 0.5044 0.1328 0.066 Uiso 1 1 calc R
C29 C 0.3201(2) 0.5176(4) 0.0374(3) 0.0561(16) Uani 1 1 d .
H29 H 0.3272 0.5755 0.0415 0.067 Uiso 1 1 calc R
C30 C 0.31207(18) 0.4742(3) -0.0238(2) 0.0446(14) Uani 1 1 d .
C31 C 0.3009(2) 0.3884(3) -0.0292(3) 0.0560(16) Uani 1 1 d .
H31 H 0.2942 0.3593 -0.0707 0.067 Uiso 1 1 calc R
C32 C 0.2996(2) 0.3457(3) 0.0272(3) 0.0512(15) Uani 1 1 d .
H32 H 0.2926 0.2878 0.0237 0.061 Uiso 1 1 calc R
C33 C 0.30841(19) 0.5998(3) -0.0982(3) 0.0469(14) Uani 1 1 d .
H33 H 0.2979 0.6388 -0.0759 0.056 Uiso 1 1 calc R
C34 C 0.3317(3) 0.5455(4) -0.1661(4) 0.089(3) Uani 1 1 d .
H34 H 0.3408 0.5397 -0.2016 0.107 Uiso 1 1 calc R
C35 C 0.3317(3) 0.4811(4) -0.1230(3) 0.087(3) Uani 1 1 d .
H35 H 0.3401 0.4245 -0.1233 0.104 Uiso 1 1 calc R
C36 C 0.1542(2) 0.2508(4) 0.2029(3) 0.0532(15) Uani 1 1 d .
C37 C 0.1314(2) 0.3278(4) 0.1786(3) 0.0621(17) Uani 1 1 d .
H37 H 0.1480 0.3766 0.1822 0.074 Uiso 1 1 calc R
C38 C 0.0877(3) 0.3375(5) 0.1506(4) 0.081(2) Uani 1 1 d DU
C39 C 0.0655(2) 0.2638(7) 0.1454(4) 0.093(3) Uani 1 1 d D
C40 C 0.0848(3) 0.1877(6) 0.1700(4) 0.086(2) Uani 1 1 d D
C41 C 0.1302(2) 0.1766(5) 0.1982(3) 0.0676(18) Uani 1 1 d .
H41 H 0.1433 0.1235 0.2128 0.081 Uiso 1 1 calc R
C42 C 0.32023(19) 0.1072(3) 0.5121(2) 0.0476(14) Uani 1 1 d .
C43 C 0.3073(2) 0.0248(4) 0.5071(3) 0.0605(17) Uani 1 1 d .
H43 H 0.3010 -0.0046 0.4657 0.073 Uiso 1 1 calc R
C44 C 0.3031(2) -0.0176(3) 0.5610(3) 0.0547(16) Uani 1 1 d .
H44 H 0.2931 -0.0738 0.5554 0.066 Uiso 1 1 calc R
C45 C 0.31384(19) 0.0239(3) 0.6226(3) 0.0467(14) Uani 1 1 d .
C46 C 0.3299(2) 0.1064(4) 0.6308(3) 0.073(2) Uani 1 1 d .
H46 H 0.3394 0.1337 0.6738 0.088 Uiso 1 1 calc R
C47 C 0.3319(3) 0.1479(4) 0.5756(3) 0.073(2) Uani 1 1 d .
H47 H 0.3413 0.2045 0.5807 0.088 Uiso 1 1 calc R
C48 C 0.2898(2) 0.0163(4) 0.7193(3) 0.0581(17) Uani 1 1 d .
H48 H 0.2782 0.0708 0.7167 0.070 Uiso 1 1 calc R
C49 C 0.2915(2) -0.0484(4) 0.7634(3) 0.0557(16) Uani 1 1 d .
H49 H 0.2809 -0.0438 0.7971 0.067 Uiso 1 1 calc R
C50 C 0.31980(19) -0.0986(3) 0.7003(3) 0.0474(14) Uani 1 1 d .
H50 H 0.3325 -0.1362 0.6803 0.057 Uiso 1 1 calc R
F1 F 0.5872(4) 0.1778(9) 0.4419(7) 0.350(7) Uani 1 1 d DU
F2 F 0.6047(2) 0.3163(5) 0.5107(4) 0.200(3) Uani 1 1 d DU
F3 F 0.5519(3) 0.4280(5) 0.5196(4) 0.208(3) Uani 1 1 d DU
F4 F 0.06184(17) 0.1117(3) 0.1646(3) 0.1296(18) Uani 1 1 d DU
F5 F 0.02066(18) 0.2579(4) 0.1159(3) 0.141(2) Uani 1 1 d DU
F6 F 0.0649(3) 0.4184(5) 0.1236(4) 0.211(3) Uani 1 1 d DU
N1 N 0.36241(16) 0.2106(3) 0.3907(2) 0.0423(11) Uani 1 1 d .
N2 N 0.35855(15) 0.2897(3) 0.2687(2) 0.0403(10) Uani 1 1 d .
N3 N 0.26607(15) 0.2861(2) 0.21112(19) 0.0383(10) Uani 1 1 d .
N4 N 0.27073(15) 0.2126(2) 0.3339(2) 0.0412(11) Uani 1 1 d .
N5 N 0.31662(16) 0.5175(3) -0.0796(2) 0.0524(13) Uani 1 1 d .
N6 N 0.31675(16) 0.6191(3) -0.1505(2) 0.0499(12) Uani 1 1 d .
N7 N 0.30932(15) -0.0178(3) 0.6790(2) 0.0437(11) Uani 1 1 d .
N8 N 0.31036(15) -0.1198(3) 0.7530(2) 0.0422(11) 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 0.0033 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
N4 Co1 N1 90.40(18) . .
N4 Co1 N3 89.36(17) . .
N1 Co1 N3 178.82(16) . .
N4 Co1 N2 178.83(16) . .
N1 Co1 N2 89.83(18) . .
N3 Co1 N2 90.44(17) . .
N4 Co1 N8 89.28(16) . 6
N1 Co1 N8 91.39(16) . 6
N3 Co1 N8 87.46(16) . 6
N2 Co1 N8 91.87(16) . 6
N4 Co1 N6 89.67(16) . 6_566
N1 Co1 N6 89.44(16) . 6_566
N3 Co1 N6 91.71(16) . 6_566
N2 Co1 N6 89.18(16) . 6_566
N8 Co1 N6 178.67(16) 6 6_566
C20 C1 N1 125.2(5) . .
C20 C1 C2 125.1(5) . .
N1 C1 C2 109.7(5) . .
C3 C2 C1 108.5(5) . .
C3 C2 H2 125.7 . .
C1 C2 H2 125.7 . .
C2 C3 C4 106.3(6) . .
C2 C3 H3 126.9 . .
C4 C3 H3 126.9 . .
C5 C4 N1 126.2(5) . .
C5 C4 C3 124.2(6) . .
N1 C4 C3 109.6(5) . .
C4 C5 C6 123.5(6) . .
C4 C5 C21 118.0(5) . .
C6 C5 C21 118.3(5) . .
N2 C6 C5 126.0(5) . .
N2 C6 C7 110.8(5) . .
C5 C6 C7 123.2(6) . .
C8 C7 C6 105.9(6) . .
C8 C7 H7 127.0 . .
C6 C7 H7 127.0 . .
C7 C8 C9 108.1(5) . .
C7 C8 H8 125.9 . .
C9 C8 H8 125.9 . .
N2 C9 C10 125.7(5) . .
N2 C9 C8 110.0(5) . .
C10 C9 C8 124.2(5) . .
C9 C10 C11 123.7(4) . .
C9 C10 C27 117.2(5) . .
C11 C10 C27 119.0(5) . .
N3 C11 C10 126.6(5) . .
N3 C11 C12 108.7(5) . .
C10 C11 C12 124.7(5) . .
C13 C12 C11 109.1(5) . .
C13 C12 H12 125.4 . .
C11 C12 H12 125.4 . .
C12 C13 C14 105.3(5) . .
C12 C13 H13 127.3 . .
C14 C13 H13 127.3 . .
N3 C14 C15 125.3(5) . .
N3 C14 C13 110.9(4) . .
C15 C14 C13 123.7(5) . .
C16 C15 C14 122.8(5) . .
C16 C15 C36 119.4(5) . .
C14 C15 C36 117.8(5) . .
C15 C16 N4 125.8(5) . .
C15 C16 C17 124.2(5) . .
N4 C16 C17 110.0(4) . .
C18 C17 C16 107.5(5) . .
C18 C17 H17 126.3 . .
C16 C17 H17 126.3 . .
C17 C18 C19 108.2(5) . .
C17 C18 H18 125.9 . .
C19 C18 H18 125.9 . .
N4 C19 C20 124.2(5) . .
N4 C19 C18 109.7(5) . .
C20 C19 C18 126.1(5) . .
C1 C20 C19 125.6(4) . .
C1 C20 C42 120.0(5) . .
C19 C20 C42 114.4(5) . .
C22 C21 C26 120.0 . .
C22 C21 C5 120.0(6) . .
C26 C21 C5 120.0(6) . .
C23 C22 C21 120.0 . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 F3 118.2(7) . .
C24 C23 F3 121.7(7) . .
F2 C24 C25 131.3(8) . .
F2 C24 C23 108.7(8) . .
C25 C24 C23 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 F1 141.3(8) . .
C24 C25 F1 98.7(8) . .
C25 C26 C21 120.0 . .
C25 C26 H26 120.0 . .
C21 C26 H26 120.0 . .
C28 C27 C32 118.6(4) . .
C28 C27 C10 121.1(5) . .
C32 C27 C10 120.3(5) . .
C27 C28 C29 122.1(5) . .
C27 C28 H28 118.9 . .
C29 C28 H28 118.9 . .
C30 C29 C28 119.5(5) . .
C30 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
C31 C30 C29 119.3(4) . .
C31 C30 N5 120.8(5) . .
C29 C30 N5 119.8(5) . .
C30 C31 C32 120.2(5) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C31 C32 C27 120.1(5) . .
C31 C32 H32 119.9 . .
C27 C32 H32 119.9 . .
N6 C33 N5 112.5(5) . .
N6 C33 H33 123.7 . .
N5 C33 H33 123.7 . .
N6 C34 C35 110.8(5) . .
N6 C34 H34 124.6 . .
C35 C34 H34 124.6 . .
N5 C35 C34 104.9(5) . .
N5 C35 H35 127.6 . .
C34 C35 H35 127.6 . .
C41 C36 C37 118.1(6) . .
C41 C36 C15 121.5(6) . .
C37 C36 C15 120.4(5) . .
C38 C37 C36 125.9(7) . .
C38 C37 H37 117.0 . .
C36 C37 H37 117.0 . .
C37 C38 C39 114.1(7) . .
C37 C38 F6 124.6(8) . .
C39 C38 F6 121.3(8) . .
C40 C39 C38 123.7(7) . .
C40 C39 F5 112.2(9) . .
C38 C39 F5 124.1(8) . .
C39 C40 F4 123.6(8) . .
C39 C40 C41 122.5(7) . .
F4 C40 C41 113.7(8) . .
C36 C41 C40 115.4(7) . .
C36 C41 H41 122.3 . .
C40 C41 H41 122.3 . .
C43 C42 C47 117.6(5) . .
C43 C42 C20 121.3(4) . .
C47 C42 C20 121.1(5) . .
C42 C43 C44 122.5(5) . .
C42 C43 H43 118.8 . .
C44 C43 H43 118.8 . .
C45 C44 C43 119.2(5) . .
C45 C44 H44 120.4 . .
C43 C44 H44 120.4 . .
C44 C45 C46 119.6(5) . .
C44 C45 N7 120.5(5) . .
C46 C45 N7 119.9(5) . .
C47 C46 C45 119.7(5) . .
C47 C46 H46 120.1 . .
C45 C46 H46 120.1 . .
C46 C47 C42 121.2(5) . .
C46 C47 H47 119.4 . .
C42 C47 H47 119.4 . .
C49 C48 N7 104.3(5) . .
C49 C48 H48 127.8 . .
N7 C48 H48 127.8 . .
N8 C49 C48 112.6(4) . .
N8 C49 H49 123.7 . .
C48 C49 H49 123.7 . .
N8 C50 N7 113.3(4) . .
N8 C50 H50 123.3 . .
N7 C50 H50 123.3 . .
C4 N1 C1 105.9(4) . .
C4 N1 Co1 126.9(3) . .
C1 N1 Co1 127.2(4) . .
C6 N2 C9 105.1(5) . .
C6 N2 Co1 127.3(3) . .
C9 N2 Co1 127.5(4) . .
C14 N3 C11 105.9(4) . .
C14 N3 Co1 128.3(3) . .
C11 N3 Co1 125.8(4) . .
C16 N4 C19 104.6(4) . .
C16 N4 Co1 128.1(3) . .
C19 N4 Co1 127.2(4) . .
C33 N5 C35 107.1(4) . .
C33 N5 C30 128.1(4) . .
C35 N5 C30 124.9(5) . .
C33 N6 C34 104.7(4) . .
C33 N6 Co1 128.1(3) . 6_565
C34 N6 Co1 126.9(3) . 6_565
C50 N7 C48 106.3(4) . .
C50 N7 C45 127.3(4) . .
C48 N7 C45 126.2(4) . .
C50 N8 C49 103.4(4) . .
C50 N8 Co1 128.2(3) . 6_556
C49 N8 Co1 127.6(3) . 6_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N4 1.969(4) .
Co1 N1 1.994(4) .
Co1 N3 1.997(4) .
Co1 N2 1.999(4) .
Co1 N8 2.249(4) 6
Co1 N6 2.277(4) 6_566
C1 C20 1.342(7) .
C1 N1 1.385(6) .
C1 C2 1.425(8) .
C2 C3 1.337(8) .
C2 H2 0.9300 .
C3 C4 1.462(8) .
C3 H3 0.9300 .
C4 C5 1.367(8) .
C4 N1 1.371(7) .
C5 C6 1.408(8) .
C5 C21 1.480(8) .
C6 N2 1.343(7) .
C6 C7 1.449(8) .
C7 C8 1.312(8) .
C7 H7 0.9300 .
C8 C9 1.421(8) .
C8 H8 0.9300 .
C9 N2 1.367(6) .
C9 C10 1.388(8) .
C10 C11 1.390(7) .
C10 C27 1.502(6) .
C11 N3 1.389(6) .
C11 C12 1.430(7) .
C12 C13 1.340(7) .
C12 H12 0.9300 .
C13 C14 1.450(7) .
C13 H13 0.9300 .
C14 N3 1.360(6) .
C14 C15 1.411(7) .
C15 C16 1.381(7) .
C15 C36 1.473(8) .
C16 N4 1.386(7) .
C16 C17 1.437(7) .
C17 C18 1.321(8) .
C17 H17 0.9300 .
C18 C19 1.430(7) .
C18 H18 0.9300 .
C19 N4 1.393(6) .
C19 C20 1.409(7) .
C20 C42 1.523(6) .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C22 H22 0.9300 .
C23 C24 1.3900 .
C23 F3 1.413(7) .
C24 F2 1.337(6) .
C24 C25 1.3900 .
C25 C26 1.3900 .
C25 F1 1.467(8) .
C26 H26 0.9300 .
C27 C28 1.349(7) .
C27 C32 1.402(7) .
C28 C29 1.385(7) .
C28 H28 0.9300 .
C29 C30 1.384(7) .
C29 H29 0.9300 .
C30 C31 1.383(7) .
C30 N5 1.428(6) .
C31 C32 1.386(7) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 N6 1.292(6) .
C33 N5 1.338(6) .
C33 H33 0.9300 .
C34 N6 1.353(7) .
C34 C35 1.359(8) .
C34 H34 0.9300 .
C35 N5 1.354(7) .
C35 H35 0.9300 .
C36 C41 1.395(8) .
C36 C37 1.403(8) .
C37 C38 1.350(9) .
C37 H37 0.9300 .
C38 C39 1.355(11) .
C38 F6 1.463(7) .
C39 C40 1.350(11) .
C39 F5 1.376(7) .
C40 F4 1.397(7) .
C40 C41 1.400(10) .
C41 H41 0.9300 .
C42 C43 1.349(7) .
C42 C47 1.385(7) .
C43 C44 1.381(7) .
C43 H43 0.9300 .
C44 C45 1.362(7) .
C44 H44 0.9300 .
C45 C46 1.381(7) .
C45 N7 1.427(6) .
C46 C47 1.365(7) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 C49 1.360(7) .
C48 N7 1.391(6) .
C48 H48 0.9300 .
C49 N8 1.350(6) .
C49 H49 0.9300 .
C50 N8 1.328(6) .
C50 N7 1.336(6) .
C50 H50 0.9300 .
N6 Co1 2.277(4) 6_565
N8 Co1 2.249(4) 6_556
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 0.500 0.200 1359 383 ' '
2 0.500 0.000 0.523 1359 383 ' '
