#------------------------------------------------------------------------------
#$Date: 2016-06-18 12:00:42 +0300 (Sat, 18 Jun 2016) $
#$Revision: 183730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/54/7055431.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_7055431
loop_
_publ_author_name
'Fan, Yan'
'Hu, Dong-Cheng'
'Yao, Xiao-Qiang'
'Yang, Yun-Xia'
'Liu, Jia-Cheng'
_publ_section_title
;
 Four cobalt(ii) complexes based on a new tricarboxylate with a
 naphthalene ring and different N-containing ligands: synthesis, crystal
 structures and magnetic properties
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              5010
_journal_paper_doi               10.1039/C6NJ00065G
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C74 H56 Co3 N12 O18'
_chemical_formula_weight         1578.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-13 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                117.367(10)
_cell_angle_beta                 99.409(6)
_cell_angle_gamma                94.091(6)
_cell_formula_units_Z            1
_cell_length_a                   9.6519(5)
_cell_length_b                   14.0468(14)
_cell_length_c                   14.7341(14)
_cell_measurement_reflns_used    4219
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4920
_cell_measurement_theta_min      3.7410
_cell_volume                     1725.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12209
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.8443
_exptl_absorpt_correction_T_min  0.8078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             809
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0477
_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)+(0.0534P)²+0.0998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                5249
_reflns_number_total             6783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj00065g2.cif
_cod_data_source_block           f6-sr
_cod_depositor_comments
'Adding full bibliography for 7055431--7055434.cif.'
_cod_original_cell_volume        1725.6(3)
_cod_database_code               7055431
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.13905(4) 0.65476(3) 0.52248(3) 0.02854(13) Uani 1 1 d .
Co2 Co 0.0000 0.0000 -0.5000 0.02579(15) Uani 1 2 d S
O1 O 0.2166(2) 0.5896(2) 0.61922(18) 0.0440(6) Uani 1 1 d .
O2 O 0.0553(2) 0.4439(2) 0.56995(17) 0.0455(6) Uani 1 1 d .
O3 O 0.2127(2) 0.7142(2) 1.23409(16) 0.0504(7) Uani 1 1 d .
O4 O 0.1560(2) 0.89950(17) 1.43565(15) 0.0316(5) Uani 1 1 d .
O5 O 0.0908(2) 0.75246(17) 1.44998(17) 0.0358(5) Uani 1 1 d .
O6 O 0.3141(2) 0.77987(19) 1.61344(16) 0.0431(6) Uani 1 1 d .
O7 O 0.5221(2) 0.8880(2) 1.67329(18) 0.0525(7) Uani 1 1 d .
O8 O -0.1029(2) -0.11865(17) -0.47815(17) 0.0379(5) Uani 1 1 d .
H8A H -0.0455 -0.1547 -0.4844 0.046 Uiso 1 1 d R
H8B H -0.1287 -0.0948 -0.4268 0.046 Uiso 1 1 d R
N1 N 0.2440(3) 0.5542(2) 0.40775(19) 0.0325(6) Uani 1 1 d .
N2 N 0.2920(2) 0.4433(2) 0.25643(19) 0.0341(6) Uani 1 1 d .
N3 N 0.2188(3) 0.1647(2) -0.17567(19) 0.0381(6) Uani 1 1 d .
N4 N 0.1321(2) 0.0721(2) -0.34592(19) 0.0343(6) Uani 1 1 d .
N5 N 0.0182(3) 0.7419(2) 0.63552(19) 0.0353(6) Uani 1 1 d .
N6 N -0.0340(3) 0.8498(2) 0.78655(19) 0.0346(6) Uani 1 1 d .
C1 C 0.1485(3) 0.5218(3) 0.6355(2) 0.0306(7) Uani 1 1 d .
C2 C 0.1788(3) 0.5372(3) 0.7457(2) 0.0338(7) Uani 1 1 d .
C3 C 0.2289(3) 0.6372(3) 0.8291(2) 0.0387(7) Uani 1 1 d .
H3 H 0.2593 0.6944 0.8178 0.046 Uiso 1 1 calc R
C4 C 0.2362(3) 0.6567(3) 0.9351(2) 0.0355(7) Uani 1 1 d .
C5 C 0.2783(4) 0.7601(3) 1.0200(3) 0.0468(8) Uani 1 1 d .
H5 H 0.3096 0.8180 1.0100 0.056 Uiso 1 1 calc R
C6 C 0.2740(4) 0.7769(3) 1.1179(3) 0.0500(9) Uani 1 1 d .
H6 H 0.3022 0.8465 1.1747 0.060 Uiso 1 1 calc R
C7 C 0.2273(3) 0.6901(3) 1.1333(2) 0.0419(8) Uani 1 1 d .
C8 C 0.1885(3) 0.5869(3) 1.0537(3) 0.0446(8) Uani 1 1 d .
H8 H 0.1603 0.5300 1.0661 0.054 Uiso 1 1 calc R
C9 C 0.1923(3) 0.5674(3) 0.9488(3) 0.0369(7) Uani 1 1 d .
C10 C 0.1490(3) 0.4629(3) 0.8623(3) 0.0441(8) Uani 1 1 d .
H10 H 0.1261 0.4037 0.8728 0.053 Uiso 1 1 calc R
C11 C 0.1403(3) 0.4476(3) 0.7632(3) 0.0404(8) Uani 1 1 d .
H11 H 0.1091 0.3783 0.7064 0.048 Uiso 1 1 calc R
C12 C 0.3351(3) 0.7339(3) 1.3085(2) 0.0351(7) Uani 1 1 d .
C13 C 0.3179(3) 0.7770(2) 1.4108(2) 0.0279(6) Uani 1 1 d .
C14 C 0.4341(3) 0.7914(3) 1.4891(2) 0.0320(7) Uani 1 1 d .
C15 C 0.5648(3) 0.7688(3) 1.4633(3) 0.0420(8) Uani 1 1 d .
H15 H 0.6433 0.7818 1.5158 0.050 Uiso 1 1 calc R
C16 C 0.5796(3) 0.7278(3) 1.3617(3) 0.0484(9) Uani 1 1 d .
H16 H 0.6674 0.7126 1.3457 0.058 Uiso 1 1 calc R
C17 C 0.4636(3) 0.7089(3) 1.2829(3) 0.0470(9) Uani 1 1 d .
H17 H 0.4725 0.6798 1.2137 0.056 Uiso 1 1 calc R
C18 C 0.1771(3) 0.8113(2) 1.4344(2) 0.0266(6) Uani 1 1 d .
C19 C 0.4222(3) 0.8230(3) 1.5995(2) 0.0358(7) Uani 1 1 d .
C20 C 0.1953(3) 0.4996(3) 0.3060(2) 0.0329(7) Uani 1 1 d .
H20 H 0.1052 0.4997 0.2720 0.039 Uiso 1 1 calc R
C21 C 0.3784(3) 0.5322(3) 0.4240(2) 0.0436(8) Uani 1 1 d .
H21 H 0.4399 0.5605 0.4894 0.052 Uiso 1 1 calc R
C22 C 0.4100(3) 0.4642(3) 0.3332(2) 0.0445(9) Uani 1 1 d .
H22 H 0.4945 0.4368 0.3239 0.053 Uiso 1 1 calc R
C23 C 0.2715(3) 0.3747(3) 0.1460(2) 0.0338(7) Uani 1 1 d .
C24 C 0.1394(3) 0.3132(3) 0.0871(2) 0.0391(8) Uani 1 1 d .
H24 H 0.0628 0.3184 0.1191 0.047 Uiso 1 1 calc R
C25 C 0.1212(3) 0.2446(3) -0.0186(2) 0.0391(8) Uani 1 1 d .
H25 H 0.0327 0.2027 -0.0577 0.047 Uiso 1 1 calc R
C26 C 0.2340(3) 0.2378(3) -0.0666(2) 0.0367(7) Uani 1 1 d .
C27 C 0.3660(3) 0.3027(3) -0.0077(3) 0.0479(9) Uani 1 1 d .
H27 H 0.4415 0.3003 -0.0403 0.058 Uiso 1 1 calc R
C28 C 0.3843(3) 0.3698(3) 0.0976(3) 0.0468(9) Uani 1 1 d .
H28 H 0.4726 0.4122 0.1368 0.056 Uiso 1 1 calc R
C29 C 0.3221(4) 0.1080(3) -0.2201(3) 0.0511(10) Uani 1 1 d .
H29 H 0.4115 0.1079 -0.1852 0.061 Uiso 1 1 calc R
C30 C 0.2672(3) 0.0529(3) -0.3238(3) 0.0455(9) Uani 1 1 d .
H30 H 0.3143 0.0080 -0.3735 0.055 Uiso 1 1 calc R
C31 C 0.1073(3) 0.1391(3) -0.2560(2) 0.0377(7) Uani 1 1 d .
H31 H 0.0225 0.1663 -0.2479 0.045 Uiso 1 1 calc R
C32 C 0.0681(3) 0.8248(3) 0.7293(2) 0.0392(8) Uani 1 1 d .
H32 H 0.1613 0.8618 0.7537 0.047 Uiso 1 1 calc R
C33 C -0.1214(3) 0.7117(3) 0.6320(2) 0.0383(7) Uani 1 1 d .
H33 H -0.1836 0.6541 0.5747 0.046 Uiso 1 1 calc R
C34 C -0.1559(3) 0.7770(3) 0.7228(2) 0.0394(8) Uani 1 1 d .
H34 H -0.2444 0.7736 0.7393 0.047 Uiso 1 1 calc R
C35 C -0.0160(3) 0.9280(3) 0.8945(2) 0.0346(7) Uani 1 1 d .
C36 C -0.1327(4) 0.9648(3) 0.9343(3) 0.0500(10) Uani 1 1 d .
H36 H -0.2227 0.9412 0.8900 0.060 Uiso 1 1 calc R
C37 C 0.1168(4) 0.9639(3) 0.9609(3) 0.0496(9) Uani 1 1 d .
H37 H 0.1962 0.9398 0.9347 0.059 Uiso 1 1 calc R
O9 O 0.2254(2) 0.0032(2) 0.31567(19) 0.0547(7) Uani 1 1 d .
H9A H 0.2320 -0.0337 0.3412 0.066 Uiso 1 1 d R
H9B H 0.2982 0.0327 0.3187 0.066 Uiso 1 1 d R
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O2 Co1 O1 105.78(9) 2_566 .
O2 Co1 O6 168.08(10) 2_566 1_554
O1 Co1 O6 84.28(9) . 1_554
O2 Co1 N1 89.79(10) 2_566 .
O1 Co1 N1 90.41(9) . .
O6 Co1 N1 96.64(9) 1_554 .
O2 Co1 O5 85.97(9) 2_566 1_554
O1 Co1 O5 167.41(9) . 1_554
O6 Co1 O5 83.56(9) 1_554 1_554
N1 Co1 O5 94.21(8) . 1_554
O2 Co1 N5 85.50(10) 2_566 .
O1 Co1 N5 87.40(10) . .
O6 Co1 N5 88.64(9) 1_554 .
N1 Co1 N5 174.06(10) . .
O5 Co1 N5 89.08(9) 1_554 .
O8 Co2 O8 180.00(7) . 2_554
O8 Co2 N4 88.56(9) . 2_554
O8 Co2 N4 91.44(9) 2_554 2_554
O8 Co2 N4 91.44(9) . .
O8 Co2 N4 88.56(9) 2_554 .
N4 Co2 N4 180.0 2_554 .
O8 Co2 O4 91.54(8) . 1_543
O8 Co2 O4 88.46(8) 2_554 1_543
N4 Co2 O4 88.89(8) 2_554 1_543
N4 Co2 O4 91.11(8) . 1_543
O8 Co2 O4 88.46(8) . 2_566
O8 Co2 O4 91.54(8) 2_554 2_566
N4 Co2 O4 91.11(8) 2_554 2_566
N4 Co2 O4 88.89(8) . 2_566
O4 Co2 O4 180.00(12) 1_543 2_566
C1 O1 Co1 127.01(19) . .
C1 O2 Co1 163.6(2) . 2_566
C12 O3 C7 117.9(2) . .
C18 O4 Co2 128.73(17) . 1_567
C18 O5 Co1 127.38(17) . 1_556
C19 O6 Co1 138.0(2) . 1_556
Co2 O8 H8A 99.3 . .
Co2 O8 H8B 112.1 . .
H8A O8 H8B 118.7 . .
C20 N1 C21 105.0(3) . .
C20 N1 Co1 127.9(2) . .
C21 N1 Co1 127.0(2) . .
C20 N2 C22 106.4(2) . .
C20 N2 C23 125.8(2) . .
C22 N2 C23 127.9(2) . .
C31 N3 C29 105.9(3) . .
C31 N3 C26 128.9(2) . .
C29 N3 C26 125.2(2) . .
C31 N4 C30 105.4(2) . .
C31 N4 Co2 130.5(2) . .
C30 N4 Co2 124.1(2) . .
C32 N5 C33 105.6(3) . .
C32 N5 Co1 126.8(2) . .
C33 N5 Co1 126.8(2) . .
C32 N6 C34 106.2(3) . .
C32 N6 C35 127.2(3) . .
C34 N6 C35 126.2(2) . .
O2 C1 O1 126.2(3) . .
O2 C1 C2 116.4(3) . .
O1 C1 C2 117.4(3) . .
C3 C2 C11 119.3(3) . .
C3 C2 C1 120.7(3) . .
C11 C2 C1 119.7(3) . .
C2 C3 C4 121.4(3) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C5 C4 C9 120.9(3) . .
C5 C4 C3 121.5(3) . .
C9 C4 C3 117.5(3) . .
C6 C5 C4 120.0(4) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 120.2(4) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C8 C7 O3 120.1(3) . .
C8 C7 C6 122.3(3) . .
O3 C7 C6 117.4(3) . .
C7 C8 C9 118.3(3) . .
C7 C8 H8 120.9 . .
C9 C8 H8 120.9 . .
C10 C9 C4 120.6(3) . .
C10 C9 C8 121.2(3) . .
C4 C9 C8 118.2(3) . .
C11 C10 C9 120.4(3) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C2 120.6(3) . .
C10 C11 H11 119.7 . .
C2 C11 H11 119.7 . .
C17 C12 C13 122.0(3) . .
C17 C12 O3 122.9(3) . .
C13 C12 O3 115.1(2) . .
C12 C13 C14 118.4(2) . .
C12 C13 C18 119.0(2) . .
C14 C13 C18 122.5(2) . .
C15 C14 C13 119.4(3) . .
C15 C14 C19 117.7(3) . .
C13 C14 C19 122.8(2) . .
C16 C15 C14 121.0(3) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C15 C16 C17 120.0(3) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C12 C17 C16 119.2(3) . .
C12 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
O5 C18 O4 124.8(2) . .
O5 C18 C13 119.8(3) . .
O4 C18 C13 115.4(2) . .
O7 C19 O6 122.9(3) . .
O7 C19 C14 118.6(3) . .
O6 C19 C14 118.5(3) . .
N1 C20 N2 111.8(3) . .
N1 C20 H20 124.1 . .
N2 C20 H20 124.1 . .
C22 C21 N1 110.9(3) . .
C22 C21 H21 124.6 . .
N1 C21 H21 124.6 . .
C21 C22 N2 105.9(3) . .
C21 C22 H22 127.0 . .
N2 C22 H22 127.0 . .
C24 C23 C28 119.8(3) . .
C24 C23 N2 120.3(3) . .
C28 C23 N2 119.8(3) . .
C25 C24 C23 120.2(3) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C26 120.1(3) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C25 C26 C27 119.6(3) . .
C25 C26 N3 121.1(3) . .
C27 C26 N3 119.2(3) . .
C28 C27 C26 120.1(3) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C27 C28 C23 120.1(3) . .
C27 C28 H28 120.0 . .
C23 C28 H28 120.0 . .
C30 C29 N3 106.1(3) . .
C30 C29 H29 127.0 . .
N3 C29 H29 127.0 . .
C29 C30 N4 110.3(3) . .
C29 C30 H30 124.9 . .
N4 C30 H30 124.9 . .
N4 C31 N3 112.3(3) . .
N4 C31 H31 123.9 . .
N3 C31 H31 123.9 . .
N5 C32 N6 111.4(3) . .
N5 C32 H32 124.3 . .
N6 C32 H32 124.3 . .
C34 C33 N5 110.5(3) . .
C34 C33 H33 124.8 . .
N5 C33 H33 124.8 . .
C33 C34 N6 106.3(3) . .
C33 C34 H34 126.8 . .
N6 C34 H34 126.8 . .
C37 C35 C36 119.2(3) . .
C37 C35 N6 120.6(3) . .
C36 C35 N6 120.1(3) . .
C37 C36 C35 120.4(3) 2_577 .
C37 C36 H36 119.8 2_577 .
C35 C36 H36 119.8 . .
C36 C37 C35 120.4(3) 2_577 .
C36 C37 H37 119.8 2_577 .
C35 C37 H37 119.8 . .
H9A O9 H9B 113.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.087(2) 2_566
Co1 O1 2.093(2) .
Co1 O6 2.100(2) 1_554
Co1 N1 2.109(2) .
Co1 O5 2.126(2) 1_554
Co1 N5 2.145(2) .
Co2 O8 2.057(2) .
Co2 O8 2.057(2) 2_554
Co2 N4 2.136(2) 2_554
Co2 N4 2.136(2) .
Co2 O4 2.1673(19) 1_543
Co2 O4 2.1673(19) 2_566
O1 C1 1.253(4) .
O2 C1 1.242(4) .
O2 Co1 2.087(2) 2_566
O3 C12 1.388(3) .
O3 C7 1.397(4) .
O4 C18 1.262(3) .
O4 Co2 2.1673(19) 1_567
O5 C18 1.252(3) .
O5 Co1 2.126(2) 1_556
O6 C19 1.261(4) .
O6 Co1 2.100(2) 1_556
O7 C19 1.251(4) .
O8 H8A 0.7652 .
O8 H8B 0.7662 .
N1 C20 1.311(4) .
N1 C21 1.364(4) .
N2 C20 1.352(4) .
N2 C22 1.375(4) .
N2 C23 1.429(4) .
N3 C31 1.351(4) .
N3 C29 1.380(4) .
N3 C26 1.430(4) .
N4 C31 1.299(4) .
N4 C30 1.368(4) .
N5 C32 1.312(4) .
N5 C33 1.368(4) .
N6 C32 1.361(4) .
N6 C34 1.377(4) .
N6 C35 1.429(4) .
C1 C2 1.510(4) .
C2 C3 1.356(4) .
C2 C11 1.432(4) .
C3 C4 1.445(4) .
C3 H3 0.9300 .
C4 C5 1.385(5) .
C4 C9 1.407(5) .
C5 C6 1.358(5) .
C5 H5 0.9300 .
C6 C7 1.398(5) .
C6 H6 0.9300 .
C7 C8 1.355(5) .
C8 C9 1.447(4) .
C8 H8 0.9300 .
C9 C10 1.405(5) .
C10 C11 1.362(4) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C17 1.377(4) .
C12 C13 1.387(4) .
C13 C14 1.399(4) .
C13 C18 1.515(4) .
C14 C15 1.392(4) .
C14 C19 1.504(4) .
C15 C16 1.373(5) .
C15 H15 0.9300 .
C16 C17 1.386(4) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C20 H20 0.9300 .
C21 C22 1.341(4) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.384(4) .
C23 C28 1.385(4) .
C24 C25 1.375(4) .
C24 H24 0.9300 .
C25 C26 1.378(4) .
C25 H25 0.9300 .
C26 C27 1.397(4) .
C27 C28 1.367(4) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.344(5) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.343(4) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C37 1.378(4) .
C35 C36 1.378(4) .
C36 C37 1.375(5) 2_577
C36 H36 0.9300 .
C37 C36 1.375(5) 2_577
C37 H37 0.9300 .
O9 H9A 0.7678 .
O9 H9B 0.7740 .
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_4
O2 Co1 O1 C1 -14.3(3) 2_566 .
O6 Co1 O1 C1 159.1(3) 1_554 .
N1 Co1 O1 C1 -104.2(3) . .
O5 Co1 O1 C1 144.1(3) 1_554 .
N5 Co1 O1 C1 70.3(3) . .
O2 Co1 N1 C20 31.9(3) 2_566 .
O1 Co1 N1 C20 137.7(3) . .
O6 Co1 N1 C20 -138.0(3) 1_554 .
O5 Co1 N1 C20 -54.0(3) 1_554 .
N5 Co1 N1 C20 69.4(10) . .
O2 Co1 N1 C21 -148.2(3) 2_566 .
O1 Co1 N1 C21 -42.4(3) . .
O6 Co1 N1 C21 41.9(3) 1_554 .
O5 Co1 N1 C21 125.9(3) 1_554 .
N5 Co1 N1 C21 -110.7(9) . .
O8 Co2 N4 C31 -82.0(3) . .
O8 Co2 N4 C31 98.0(3) 2_554 .
N4 Co2 N4 C31 87(100) 2_554 .
O4 Co2 N4 C31 -173.6(3) 1_543 .
O4 Co2 N4 C31 6.4(3) 2_566 .
O8 Co2 N4 C30 97.2(3) . .
O8 Co2 N4 C30 -82.8(3) 2_554 .
N4 Co2 N4 C30 -94(100) 2_554 .
O4 Co2 N4 C30 5.6(3) 1_543 .
O4 Co2 N4 C30 -174.4(3) 2_566 .
O2 Co1 N5 C32 177.6(3) 2_566 .
O1 Co1 N5 C32 71.5(3) . .
O6 Co1 N5 C32 -12.8(3) 1_554 .
N1 Co1 N5 C32 139.9(8) . .
O5 Co1 N5 C32 -96.4(3) 1_554 .
O2 Co1 N5 C33 9.5(3) 2_566 .
O1 Co1 N5 C33 -96.6(3) . .
O6 Co1 N5 C33 179.1(3) 1_554 .
N1 Co1 N5 C33 -28.2(10) . .
O5 Co1 N5 C33 95.5(3) 1_554 .
Co1 O2 C1 O1 -93.6(8) 2_566 .
Co1 O2 C1 C2 84.6(8) 2_566 .
Co1 O1 C1 O2 37.2(4) . .
Co1 O1 C1 C2 -141.0(2) . .
O2 C1 C2 C3 -152.4(3) . .
O1 C1 C2 C3 26.0(4) . .
O2 C1 C2 C11 21.0(4) . .
O1 C1 C2 C11 -160.6(3) . .
C11 C2 C3 C4 -3.8(4) . .
C1 C2 C3 C4 169.6(3) . .
C2 C3 C4 C5 -175.6(3) . .
C2 C3 C4 C9 1.4(4) . .
C9 C4 C5 C6 -1.8(5) . .
C3 C4 C5 C6 175.2(3) . .
C4 C5 C6 C7 0.1(5) . .
C12 O3 C7 C8 105.5(4) . .
C12 O3 C7 C6 -78.4(4) . .
C5 C6 C7 C8 1.8(5) . .
C5 C6 C7 O3 -174.2(3) . .
O3 C7 C8 C9 174.1(3) . .
C6 C7 C8 C9 -1.8(5) . .
C5 C4 C9 C10 179.6(3) . .
C3 C4 C9 C10 2.6(4) . .
C5 C4 C9 C8 1.7(4) . .
C3 C4 C9 C8 -175.4(3) . .
C7 C8 C9 C10 -177.9(3) . .
C7 C8 C9 C4 0.1(4) . .
C4 C9 C10 C11 -4.1(5) . .
C8 C9 C10 C11 173.8(3) . .
C9 C10 C11 C2 1.7(5) . .
C3 C2 C11 C10 2.3(5) . .
C1 C2 C11 C10 -171.2(3) . .
C7 O3 C12 C17 -14.0(5) . .
C7 O3 C12 C13 168.4(3) . .
C17 C12 C13 C14 -2.4(5) . .
O3 C12 C13 C14 175.3(3) . .
C17 C12 C13 C18 174.9(3) . .
O3 C12 C13 C18 -7.5(4) . .
C12 C13 C14 C15 4.0(5) . .
C18 C13 C14 C15 -173.1(3) . .
C12 C13 C14 C19 -171.5(3) . .
C18 C13 C14 C19 11.3(5) . .
C13 C14 C15 C16 -3.2(5) . .
C19 C14 C15 C16 172.6(3) . .
C14 C15 C16 C17 0.5(6) . .
C13 C12 C17 C16 -0.3(6) . .
O3 C12 C17 C16 -177.7(3) . .
C15 C16 C17 C12 1.3(6) . .
Co1 O5 C18 O4 -147.1(2) 1_556 .
Co1 O5 C18 C13 33.7(4) 1_556 .
Co2 O4 C18 O5 16.7(4) 1_567 .
Co2 O4 C18 C13 -163.98(17) 1_567 .
C12 C13 C18 O5 103.7(3) . .
C14 C13 C18 O5 -79.2(4) . .
C12 C13 C18 O4 -75.6(4) . .
C14 C13 C18 O4 101.5(3) . .
Co1 O6 C19 O7 -168.9(2) 1_556 .
Co1 O6 C19 C14 8.7(5) 1_556 .
C15 C14 C19 O7 42.8(5) . .
C13 C14 C19 O7 -141.6(3) . .
C15 C14 C19 O6 -134.9(3) . .
C13 C14 C19 O6 40.8(5) . .
C21 N1 C20 N2 0.3(4) . .
Co1 N1 C20 N2 -179.8(2) . .
C22 N2 C20 N1 0.1(4) . .
C23 N2 C20 N1 179.1(3) . .
C20 N1 C21 C22 -0.6(4) . .
Co1 N1 C21 C22 179.5(2) . .
N1 C21 C22 N2 0.7(4) . .
C20 N2 C22 C21 -0.5(4) . .
C23 N2 C22 C21 -179.4(3) . .
C20 N2 C23 C24 -35.6(5) . .
C22 N2 C23 C24 143.2(3) . .
C20 N2 C23 C28 144.2(3) . .
C22 N2 C23 C28 -37.0(5) . .
C28 C23 C24 C25 2.3(5) . .
N2 C23 C24 C25 -177.9(3) . .
C23 C24 C25 C26 -0.9(5) . .
C24 C25 C26 C27 -1.4(5) . .
C24 C25 C26 N3 178.2(3) . .
C31 N3 C26 C25 38.9(5) . .
C29 N3 C26 C25 -143.6(4) . .
C31 N3 C26 C27 -141.6(4) . .
C29 N3 C26 C27 36.0(5) . .
C25 C26 C27 C28 2.3(6) . .
N3 C26 C27 C28 -177.3(3) . .
C26 C27 C28 C23 -0.9(6) . .
C24 C23 C28 C27 -1.4(5) . .
N2 C23 C28 C27 178.8(3) . .
C31 N3 C29 C30 0.5(4) . .
C26 N3 C29 C30 -177.5(3) . .
N3 C29 C30 N4 -0.7(4) . .
C31 N4 C30 C29 0.6(4) . .
Co2 N4 C30 C29 -178.7(3) . .
C30 N4 C31 N3 -0.2(4) . .
Co2 N4 C31 N3 179.0(2) . .
C29 N3 C31 N4 -0.2(4) . .
C26 N3 C31 N4 177.7(3) . .
C33 N5 C32 N6 -0.3(4) . .
Co1 N5 C32 N6 -170.4(2) . .
C34 N6 C32 N5 -0.3(4) . .
C35 N6 C32 N5 173.7(3) . .
C32 N5 C33 C34 0.7(4) . .
Co1 N5 C33 C34 170.9(2) . .
N5 C33 C34 N6 -0.9(4) . .
C32 N6 C34 C33 0.7(4) . .
C35 N6 C34 C33 -173.4(3) . .
C32 N6 C35 C37 -19.9(5) . .
C34 N6 C35 C37 152.9(3) . .
C32 N6 C35 C36 162.9(3) . .
C34 N6 C35 C36 -24.3(5) . .
C37 C35 C36 C37 -0.3(7) . 2_577
N6 C35 C36 C37 177.0(3) . 2_577
C36 C35 C37 C36 0.3(7) . 2_577
N6 C35 C37 C36 -176.9(3) . 2_577
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 0.500 0.000 1.000 98 16 ' '
2 0.500 0.500 1.000 13 1 ' '
