#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:49:15 +0100 (vie 06 de nov de 2020) $
#$Revision: 258927 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/99/7059938.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_7059938
loop_
_publ_author_name
'Filkale, Adelew Estifanos'
'Pathak, Chandni'
_publ_section_title
;
 Dinuclear cobalt complexes supported by biphenol and binaphthol-derived
 bis(salicylaldimine) ligands: synthesis, characterization and catalytic
 application in β-enaminone synthesis from 1,3-dicarbonyl compounds and
 aliphatic amines
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15109
_journal_page_last               15121
_journal_paper_doi               10.1039/D0NJ00052C
_journal_volume                  44
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C76 H60 Co2 N4 O4'
_chemical_formula_sum            'C76 H60 Co2 N4 O4'
_chemical_formula_weight         1211.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-12 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 111.862(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   15.965(5)
_cell_length_b                   12.533(5)
_cell_length_c                   20.132(5)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.96
_cell_volume                     3739(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27829
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.9619
_exptl_absorpt_correction_T_min  0.8834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.526
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_coef       0.0257(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         13002
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0905
_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)+(0.1846P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2475
_refine_ls_wR_factor_ref         0.2583
_reflns_number_gt                11596
_reflns_number_total             13002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj00052c2.cif
_cod_data_source_block           ae-3-103
_cod_depositor_comments
'Adding full bibliography for 7059937--7059938.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7059938
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3815(3) -0.0767(4) -0.7510(3) 0.0443(10) Uani 1 1 d . . .
C2 C -0.3214(3) -0.1179(4) -0.7813(3) 0.0460(11) Uani 1 1 d . . .
C3 C -0.3405(3) -0.1044(5) -0.8560(3) 0.0536(13) Uani 1 1 d . . .
C4 C -0.4151(4) -0.0435(5) -0.8973(3) 0.0565(13) Uani 1 1 d . . .
H4 H -0.4255 -0.0306 -0.9462 0.068 Uiso 1 1 calc R . .
C5 C -0.4734(4) -0.0020(5) -0.8685(3) 0.0624(15) Uani 1 1 d . . .
C6 C -0.5518(4) 0.0615(6) -0.9120(3) 0.077(2) Uani 1 1 d . . .
H6 H -0.5607 0.0750 -0.9606 0.093 Uiso 1 1 calc R . .
C7 C -0.6097(4) 0.1004(7) -0.8868(4) 0.081(2) Uani 1 1 d . . .
H7 H -0.6603 0.1404 -0.9167 0.098 Uiso 1 1 calc R . .
C8 C -0.5955(4) 0.0813(6) -0.8126(3) 0.0741(18) Uani 1 1 d . . .
H8 H -0.6382 0.1084 -0.7944 0.089 Uiso 1 1 calc R . .
C9 C -0.5221(4) 0.0252(6) -0.7673(3) 0.0662(16) Uani 1 1 d . . .
H9 H -0.5129 0.0162 -0.7182 0.079 Uiso 1 1 calc R . .
C10 C -0.4597(3) -0.0196(5) -0.7964(3) 0.0517(13) Uani 1 1 d . . .
C11 C -0.2859(3) -0.1452(4) -0.8938(3) 0.0484(12) Uani 1 1 d . . .
H11 H -0.3038 -0.1260 -0.9428 0.058 Uiso 1 1 calc R . .
C12 C -0.1669(3) -0.2348(5) -0.9127(3) 0.0497(12) Uani 1 1 d . . .
C13 C -0.1768(4) -0.3419(5) -0.9388(4) 0.0699(17) Uani 1 1 d . . .
C14 C -0.2381(5) -0.4185(6) -0.9260(5) 0.091(2) Uani 1 1 d . . .
H14A H -0.2168 -0.4353 -0.8749 0.136 Uiso 1 1 calc R . .
H14B H -0.2399 -0.4839 -0.9532 0.136 Uiso 1 1 calc R . .
H14C H -0.2988 -0.3877 -0.9415 0.136 Uiso 1 1 calc R . .
C15 C -0.1282(4) -0.3671(6) -0.9835(4) 0.0804(19) Uani 1 1 d . . .
H15 H -0.1405 -0.4329 -1.0087 0.096 Uiso 1 1 calc R . .
C16 C -0.0644(6) -0.3006(9) -0.9917(4) 0.108(3) Uani 1 1 d . . .
H16 H -0.0234 -0.3254 -1.0125 0.130 Uiso 1 1 calc R . .
C18 C -0.0617(4) -0.1948(6) -0.9682(3) 0.0685(17) Uani 1 1 d . . .
H18 H -0.0253 -0.1447 -0.9807 0.082 Uiso 1 1 calc R . .
C19 C -0.1111(3) -0.1594(5) -0.9267(3) 0.0520(13) Uani 1 1 d . . .
C20 C -0.1044(4) -0.0495(5) -0.9015(3) 0.0606(15) Uani 1 1 d . . .
H20A H -0.1467 -0.0048 -0.9389 0.091 Uiso 1 1 calc R . .
H20B H -0.0427 -0.0234 -0.8901 0.091 Uiso 1 1 calc R . .
H20C H -0.1192 -0.0466 -0.8584 0.091 Uiso 1 1 calc R . .
C21 C -0.3595(3) -0.0879(4) -0.6735(2) 0.0442(10) Uani 1 1 d . . .
C22 C -0.3282(3) 0.0044(4) -0.6271(3) 0.0404(11) Uani 1 1 d . . .
C23 C -0.3177(3) 0.1076(4) -0.6552(3) 0.0570(13) Uani 1 1 d . . .
H23 H -0.3296 0.1155 -0.7048 0.068 Uiso 1 1 calc R . .
C24 C -0.2906(3) 0.1944(4) -0.6104(3) 0.0504(12) Uani 1 1 d . . .
H24 H -0.2834 0.2615 -0.6296 0.060 Uiso 1 1 calc R . .
C25 C -0.2732(3) 0.1860(4) -0.5367(3) 0.0553(15) Uani 1 1 d . . .
H25 H -0.2557 0.2472 -0.5068 0.066 Uiso 1 1 calc R . .
C26 C -0.2817(3) 0.0890(4) -0.5082(3) 0.0499(12) Uani 1 1 d . . .
H26 H -0.2691 0.0828 -0.4584 0.060 Uiso 1 1 calc R . .
C27 C -0.3094(3) -0.0022(4) -0.5530(3) 0.0409(11) Uani 1 1 d . . .
C28 C -0.3177(3) -0.1033(4) -0.5264(3) 0.0429(11) Uani 1 1 d . . .
H28 H -0.3055 -0.1097 -0.4767 0.051 Uiso 1 1 calc R . .
C29 C -0.3422(3) -0.1935(4) -0.5675(2) 0.0414(11) Uani 1 1 d . . .
C30 C -0.3644(3) -0.1870(4) -0.6435(2) 0.0388(10) Uani 1 1 d . . .
C31 C -0.3431(3) -0.2905(4) -0.5308(2) 0.0386(10) Uani 1 1 d . . .
H31 H -0.3314 -0.2827 -0.4812 0.046 Uiso 1 1 calc R . .
C32 C -0.3561(3) -0.4675(4) -0.5030(2) 0.0402(11) Uani 1 1 d . . .
C33 C -0.4328(3) -0.4814(4) -0.4872(2) 0.0453(12) Uani 1 1 d . . .
C34 C -0.5184(3) -0.4192(5) -0.5265(3) 0.0568(14) Uani 1 1 d . . .
H34A H -0.5099 -0.3446 -0.5110 0.085 Uiso 1 1 calc R . .
H34B H -0.5684 -0.4500 -0.5159 0.085 Uiso 1 1 calc R . .
H34C H -0.5323 -0.4228 -0.5782 0.085 Uiso 1 1 calc R . .
C35 C -0.4310(4) -0.5567(5) -0.4354(3) 0.0642(16) Uani 1 1 d . . .
H35 H -0.4844 -0.5679 -0.4260 0.077 Uiso 1 1 calc R . .
C36 C -0.3572(4) -0.6136(5) -0.3985(3) 0.0628(16) Uani 1 1 d . . .
H36 H -0.3571 -0.6629 -0.3626 0.075 Uiso 1 1 calc R . .
C38 C -0.2775(4) -0.5968(4) -0.4155(3) 0.0571(15) Uani 1 1 d . . .
H38 H -0.2244 -0.6365 -0.3904 0.069 Uiso 1 1 calc R . .
C39 C -0.2768(3) -0.5255(4) -0.4667(3) 0.0475(13) Uani 1 1 d . . .
C40 C -0.1936(3) -0.5082(5) -0.4849(3) 0.0588(15) Uani 1 1 d . . .
H40A H -0.2089 -0.5212 -0.5361 0.088 Uiso 1 1 calc R . .
H40B H -0.1459 -0.5575 -0.4570 0.088 Uiso 1 1 calc R . .
H40C H -0.1725 -0.4345 -0.4735 0.088 Uiso 1 1 calc R . .
C41 C -0.1221(3) -0.5528(4) -0.6771(3) 0.0435(11) Uani 1 1 d . . .
C42 C -0.0601(3) -0.6102(4) -0.6179(3) 0.0454(11) Uani 1 1 d . . .
C43 C -0.0770(3) -0.7157(4) -0.6021(3) 0.0473(11) Uani 1 1 d . . .
H43 H -0.1301 -0.7511 -0.6324 0.057 Uiso 1 1 calc R . .
C44 C -0.0177(4) -0.7684(4) -0.5431(3) 0.0613(14) Uani 1 1 d . . .
H44 H -0.0302 -0.8391 -0.5327 0.074 Uiso 1 1 calc R . .
C45 C 0.0616(4) -0.7166(5) -0.4986(3) 0.0612(14) Uani 1 1 d . . .
H45 H 0.1032 -0.7531 -0.4585 0.073 Uiso 1 1 calc R . .
C46 C 0.0787(3) -0.6170(5) -0.5122(3) 0.0577(14) Uani 1 1 d . . .
H46 H 0.1313 -0.5825 -0.4803 0.069 Uiso 1 1 calc R . .
C47 C 0.0195(3) -0.5595(4) -0.5742(3) 0.0489(11) Uani 1 1 d . . .
C48 C 0.0375(3) -0.4549(4) -0.5902(3) 0.0451(11) Uani 1 1 d . . .
H48 H 0.0911 -0.4207 -0.5596 0.054 Uiso 1 1 calc R . .
C49 C -0.0202(3) -0.4003(4) -0.6487(3) 0.0469(11) Uani 1 1 d . . .
C50 C -0.1061(3) -0.4477(4) -0.6948(3) 0.0528(13) Uani 1 1 d . . .
C51 C 0.0090(3) -0.2965(4) -0.6618(3) 0.0416(11) Uani 1 1 d . . .
H51 H 0.0682 -0.2762 -0.6313 0.050 Uiso 1 1 calc R . .
C52 C 0.0161(3) -0.1368(4) -0.7190(3) 0.0437(11) Uani 1 1 d . . .
C53 C 0.0730(3) -0.1528(4) -0.7562(3) 0.0464(12) Uani 1 1 d . . .
C54 C 0.0852(3) -0.2577(5) -0.7844(3) 0.0592(14) Uani 1 1 d . . .
H54A H 0.1467 -0.2834 -0.7580 0.089 Uiso 1 1 calc R . .
H54B H 0.0752 -0.2511 -0.8353 0.089 Uiso 1 1 calc R . .
H54C H 0.0418 -0.3086 -0.7786 0.089 Uiso 1 1 calc R . .
C55 C 0.1206(3) -0.0644(5) -0.7660(3) 0.0562(14) Uani 1 1 d . . .
H55 H 0.1597 -0.0748 -0.7913 0.067 Uiso 1 1 calc R . .
C56 C 0.1147(5) 0.0356(5) -0.7417(4) 0.076(2) Uani 1 1 d . . .
H56 H 0.1502 0.0932 -0.7473 0.091 Uiso 1 1 calc R . .
C58 C 0.0506(4) 0.0486(4) -0.7067(4) 0.0657(18) Uani 1 1 d . . .
H58 H 0.0415 0.1178 -0.6913 0.079 Uiso 1 1 calc R . .
C59 C 0.0025(3) -0.0355(4) -0.6950(3) 0.0507(13) Uani 1 1 d . . .
C60 C -0.0639(5) -0.0165(5) -0.6583(4) 0.0751(19) Uani 1 1 d . . .
H60A H -0.1244 -0.0049 -0.6945 0.113 Uiso 1 1 calc R . .
H60B H -0.0454 0.0464 -0.6274 0.113 Uiso 1 1 calc R . .
H60C H -0.0649 -0.0790 -0.6293 0.113 Uiso 1 1 calc R . .
C61 C -0.2097(3) -0.6021(4) -0.7253(3) 0.0468(11) Uani 1 1 d . . .
C62 C -0.2896(3) -0.5703(4) -0.7154(3) 0.0429(11) Uani 1 1 d . . .
C63 C -0.3735(3) -0.6178(4) -0.7595(3) 0.0433(11) Uani 1 1 d . . .
C64 C -0.3787(3) -0.6893(4) -0.8133(3) 0.0469(11) Uani 1 1 d . . .
H64 H -0.4352 -0.7194 -0.8419 0.056 Uiso 1 1 calc R . .
C65 C -0.3003(4) -0.7176(4) -0.8256(3) 0.0553(13) Uani 1 1 d . . .
C66 C -0.3066(5) -0.7883(6) -0.8835(4) 0.087(2) Uani 1 1 d . . .
H66 H -0.3629 -0.8177 -0.9133 0.104 Uiso 1 1 calc R . .
C67 C -0.2297(5) -0.8117(7) -0.8941(4) 0.099(2) Uani 1 1 d . . .
H67 H -0.2336 -0.8539 -0.9343 0.119 Uiso 1 1 calc R . .
C68 C -0.1442(5) -0.7759(6) -0.8478(4) 0.095(2) Uani 1 1 d . . .
H68 H -0.0912 -0.7994 -0.8544 0.114 Uiso 1 1 calc R . .
C69 C -0.1379(4) -0.7078(6) -0.7939(4) 0.0682(16) Uani 1 1 d . . .
H69 H -0.0804 -0.6804 -0.7648 0.082 Uiso 1 1 calc R . .
C70 C -0.2150(3) -0.6762(4) -0.7797(3) 0.0494(12) Uani 1 1 d . . .
C71 C -0.4561(3) -0.6000(4) -0.7470(2) 0.0416(10) Uani 1 1 d . . .
H71 H -0.5040 -0.6478 -0.7709 0.050 Uiso 1 1 calc R . .
C72 C -0.5612(3) -0.5354(4) -0.7036(2) 0.0407(11) Uani 1 1 d . . .
C73 C -0.6260(3) -0.4578(4) -0.7365(3) 0.0458(11) Uani 1 1 d . . .
C74 C -0.6057(4) -0.3648(5) -0.7784(3) 0.0535(13) Uani 1 1 d . . .
H74A H -0.5542 -0.3238 -0.7465 0.080 Uiso 1 1 calc R . .
H74B H -0.6587 -0.3183 -0.7972 0.080 Uiso 1 1 calc R . .
H74C H -0.5913 -0.3933 -0.8183 0.080 Uiso 1 1 calc R . .
C75 C -0.7109(3) -0.4688(5) -0.7311(3) 0.0515(13) Uani 1 1 d . . .
H75 H -0.7556 -0.4166 -0.7536 0.062 Uiso 1 1 calc R . .
C76 C -0.7331(3) -0.5514(4) -0.6949(3) 0.0495(12) Uani 1 1 d . . .
H76 H -0.7908 -0.5559 -0.6915 0.059 Uiso 1 1 calc R . .
C78 C -0.6646(3) -0.6295(4) -0.6630(2) 0.0437(11) Uani 1 1 d . . .
H78 H -0.6784 -0.6890 -0.6397 0.052 Uiso 1 1 calc R . .
C79 C -0.5795(3) -0.6218(4) -0.6648(3) 0.0460(12) Uani 1 1 d . . .
C80 C -0.5105(3) -0.7044(5) -0.6292(3) 0.0541(13) Uani 1 1 d . . .
H80A H -0.4908 -0.7384 -0.6648 0.081 Uiso 1 1 calc R . .
H80B H -0.5365 -0.7583 -0.6073 0.081 Uiso 1 1 calc R . .
H80C H -0.4586 -0.6708 -0.5921 0.081 Uiso 1 1 calc R . .
N1 N -0.2153(2) -0.2051(3) -0.8678(2) 0.0436(9) Uani 1 1 d . . .
N2 N -0.0348(3) -0.2276(3) -0.7097(2) 0.0436(9) Uani 1 1 d . . .
N3 N -0.3573(2) -0.3877(3) -0.55442(18) 0.0342(8) Uani 1 1 d . . .
N4 N -0.4738(3) -0.5291(3) -0.70839(19) 0.0401(9) Uani 1 1 d . . .
O1 O -0.2491(2) -0.1673(3) -0.73863(18) 0.0499(8) Uani 1 1 d . . .
O2 O -0.1650(2) -0.3988(3) -0.7475(2) 0.0566(10) Uani 1 1 d . . .
O3 O -0.3931(2) -0.2707(3) -0.68506(18) 0.0467(8) Uani 1 1 d . . .
O4 O -0.2827(2) -0.5030(3) -0.6642(2) 0.0493(8) Uani 1 1 d . . .
Co1 Co -0.16668(4) -0.24917(5) -0.76503(3) 0.04143(15) Uani 1 1 d . . .
Co2 Co -0.37774(4) -0.41862(5) -0.65725(3) 0.03800(14) 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'
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'
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
_geom_angle_publ_flag
C2 C1 C10 118.5(4) . . ?
C2 C1 C21 119.3(4) . . ?
C10 C1 C21 122.1(4) . . ?
O1 C2 C1 117.6(4) . . ?
O1 C2 C3 122.5(4) . . ?
C1 C2 C3 119.8(4) . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 C11 115.3(5) . . ?
C2 C3 C11 125.3(4) . . ?
C5 C4 C3 121.2(5) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C10 120.6(5) . . ?
C4 C5 C6 121.1(5) . . ?
C10 C5 C6 118.2(5) . . ?
C7 C6 C5 122.8(6) . . ?
C7 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C6 C7 C8 118.6(6) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 122.5(6) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C10 118.2(5) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C5 C10 C1 120.1(5) . . ?
C5 C10 C9 119.6(5) . . ?
C1 C10 C9 120.3(5) . . ?
N1 C11 C3 126.6(5) . . ?
N1 C11 H11 116.7 . . ?
C3 C11 H11 116.7 . . ?
C19 C12 C13 123.5(5) . . ?
C19 C12 N1 118.9(5) . . ?
C13 C12 N1 117.5(5) . . ?
C15 C13 C12 115.4(6) . . ?
C15 C13 C14 121.5(6) . . ?
C12 C13 C14 122.8(6) . . ?
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 . . ?
C16 C15 C13 123.0(7) . . ?
C16 C15 H15 118.5 . . ?
C13 C15 H15 118.5 . . ?
C15 C16 C18 117.6(7) . . ?
C15 C16 H16 121.2 . . ?
C18 C16 H16 121.2 . . ?
C16 C18 C19 122.8(6) . . ?
C16 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C12 C19 C18 116.4(5) . . ?
C12 C19 C20 122.5(5) . . ?
C18 C19 C20 121.1(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C30 C21 C22 119.3(4) . . ?
C30 C21 C1 120.9(4) . . ?
C22 C21 C1 119.7(4) . . ?
C27 C22 C23 117.1(5) . . ?
C27 C22 C21 121.4(4) . . ?
C23 C22 C21 121.5(5) . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 121.4(5) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.2(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C22 116.3(4) . . ?
C28 C27 C26 122.5(5) . . ?
C22 C27 C26 121.2(4) . . ?
C29 C28 C27 124.2(5) . . ?
C29 C28 H28 117.9 . . ?
C27 C28 H28 117.9 . . ?
C28 C29 C31 116.5(4) . . ?
C28 C29 C30 119.9(5) . . ?
C31 C29 C30 123.6(4) . . ?
O3 C30 C21 119.8(4) . . ?
O3 C30 C29 121.5(4) . . ?
C21 C30 C29 118.7(4) . . ?
N3 C31 C29 130.2(4) . . ?
N3 C31 H31 114.9 . . ?
C29 C31 H31 114.9 . . ?
C33 C32 C39 121.1(5) . . ?
C33 C32 N3 118.5(4) . . ?
C39 C32 N3 120.3(4) . . ?
C32 C33 C35 118.8(5) . . ?
C32 C33 C34 121.2(4) . . ?
C35 C33 C34 120.0(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C33 122.8(6) . . ?
C36 C35 H35 118.6 . . ?
C33 C35 H35 118.6 . . ?
C35 C36 C38 117.3(5) . . ?
C35 C36 H36 121.4 . . ?
C38 C36 H36 121.4 . . ?
C39 C38 C36 121.8(5) . . ?
C39 C38 H38 119.1 . . ?
C36 C38 H38 119.1 . . ?
C38 C39 C32 118.1(5) . . ?
C38 C39 C40 122.0(5) . . ?
C32 C39 C40 119.9(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C50 C41 C42 123.1(4) . . ?
C50 C41 C61 115.6(4) . . ?
C42 C41 C61 121.4(4) . . ?
C47 C42 C43 119.3(4) . . ?
C47 C42 C41 118.8(4) . . ?
C43 C42 C41 122.0(4) . . ?
C44 C43 C42 121.0(5) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 119.6(5) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C46 C45 C44 120.5(5) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 121.9(5) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C42 C47 C48 119.6(4) . . ?
C42 C47 C46 117.7(5) . . ?
C48 C47 C46 122.6(5) . . ?
C49 C48 C47 122.1(4) . . ?
C49 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C48 C49 C51 116.6(4) . . ?
C48 C49 C50 120.7(4) . . ?
C51 C49 C50 122.8(4) . . ?
O2 C50 C41 120.6(4) . . ?
O2 C50 C49 123.7(4) . . ?
C41 C50 C49 115.7(5) . . ?
N2 C51 C49 128.3(4) . . ?
N2 C51 H51 115.8 . . ?
C49 C51 H51 115.8 . . ?
C53 C52 C59 122.2(5) . . ?
C53 C52 N2 117.7(5) . . ?
C59 C52 N2 119.9(5) . . ?
C52 C53 C55 117.3(5) . . ?
C52 C53 C54 122.9(5) . . ?
C55 C53 C54 119.8(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C53 124.4(6) . . ?
C56 C55 H55 117.8 . . ?
C53 C55 H55 117.8 . . ?
C55 C56 C58 115.7(6) . . ?
C55 C56 H56 122.2 . . ?
C58 C56 H56 122.2 . . ?
C59 C58 C56 122.5(6) . . ?
C59 C58 H58 118.8 . . ?
C56 C58 H58 118.8 . . ?
C58 C59 C52 117.8(6) . . ?
C58 C59 C60 119.9(5) . . ?
C52 C59 C60 122.3(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C70 C61 C62 119.8(4) . . ?
C70 C61 C41 122.8(4) . . ?
C62 C61 C41 117.5(4) . . ?
O4 C62 C61 118.5(4) . . ?
O4 C62 C63 122.8(4) . . ?
C61 C62 C63 118.5(4) . . ?
C64 C63 C62 121.5(4) . . ?
C64 C63 C71 116.3(4) . . ?
C62 C63 C71 122.0(4) . . ?
C63 C64 C65 120.2(5) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C64 C65 C70 119.4(5) . . ?
C64 C65 C66 120.0(5) . . ?
C70 C65 C66 120.6(5) . . ?
C67 C66 C65 117.9(7) . . ?
C67 C66 H66 121.1 . . ?
C65 C66 H66 121.1 . . ?
C66 C67 C68 122.6(7) . . ?
C66 C67 H67 118.7 . . ?
C68 C67 H67 118.7 . . ?
C69 C68 C67 119.6(6) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C68 C69 C70 121.7(6) . . ?
C68 C69 H69 119.1 . . ?
C70 C69 H69 119.1 . . ?
C61 C70 C69 122.2(5) . . ?
C61 C70 C65 120.4(4) . . ?
C69 C70 C65 117.3(5) . . ?
N4 C71 C63 129.4(4) . . ?
N4 C71 H71 115.3 . . ?
C63 C71 H71 115.3 . . ?
C73 C72 C79 121.4(4) . . ?
C73 C72 N4 119.8(4) . . ?
C79 C72 N4 118.8(4) . . ?
C72 C73 C75 117.4(5) . . ?
C72 C73 C74 121.1(5) . . ?
C75 C73 C74 121.5(5) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C73 123.9(5) . . ?
C76 C75 H75 118.1 . . ?
C73 C75 H75 118.1 . . ?
C75 C76 C78 116.4(4) . . ?
C75 C76 H76 121.8 . . ?
C78 C76 H76 121.8 . . ?
C79 C78 C76 122.6(5) . . ?
C79 C78 H78 118.7 . . ?
C76 C78 H78 118.7 . . ?
C78 C79 C72 118.2(5) . . ?
C78 C79 C80 120.1(5) . . ?
C72 C79 C80 121.6(4) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C11 N1 C12 119.1(4) . . ?
C11 N1 Co1 121.7(3) . . ?
C12 N1 Co1 119.1(3) . . ?
C51 N2 C52 116.6(4) . . ?
C51 N2 Co1 119.5(3) . . ?
C52 N2 Co1 123.9(3) . . ?
C31 N3 C32 115.9(4) . . ?
C31 N3 Co2 119.9(3) . . ?
C32 N3 Co2 124.2(3) . . ?
C71 N4 C72 116.3(4) . . ?
C71 N4 Co2 118.9(3) . . ?
C72 N4 Co2 124.8(3) . . ?
C2 O1 Co1 127.3(3) . . ?
C50 O2 Co1 125.4(3) . . ?
C30 O3 Co2 127.4(3) . . ?
C62 O4 Co2 125.8(3) . . ?
O1 Co1 O2 116.40(17) . . ?
O1 Co1 N1 95.62(15) . . ?
O2 Co1 N1 115.90(18) . . ?
O1 Co1 N2 117.87(16) . . ?
O2 Co1 N2 95.18(15) . . ?
N1 Co1 N2 117.54(16) . . ?
O4 Co2 O3 122.29(15) . . ?
O4 Co2 N3 110.85(15) . . ?
O3 Co2 N3 93.90(15) . . ?
O4 Co2 N4 93.19(16) . . ?
O3 Co2 N4 121.14(15) . . ?
N3 Co2 N4 117.03(15) . . ?
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
C1 C2 1.413(7) . ?
C1 C10 1.433(6) . ?
C1 C21 1.472(7) . ?
C2 O1 1.309(5) . ?
C2 C3 1.428(7) . ?
C3 C4 1.399(7) . ?
C3 C11 1.449(7) . ?
C4 C5 1.369(8) . ?
C4 H4 0.9500 . ?
C5 C10 1.402(8) . ?
C5 C6 1.467(8) . ?
C6 C7 1.302(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.445(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.445(8) . ?
C9 H9 0.9500 . ?
C11 N1 1.291(6) . ?
C11 H11 0.9500 . ?
C12 C19 1.398(8) . ?
C12 C13 1.428(9) . ?
C12 N1 1.441(6) . ?
C13 C15 1.425(10) . ?
C13 C14 1.461(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.374(12) . ?
C15 H15 0.9500 . ?
C16 C18 1.404(12) . ?
C16 H16 0.9500 . ?
C18 C19 1.416(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.458(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C30 1.397(7) . ?
C21 C22 1.454(7) . ?
C22 C27 1.410(7) . ?
C22 C23 1.446(7) . ?
C23 C24 1.376(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.409(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.421(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.401(7) . ?
C28 C29 1.369(7) . ?
C28 H28 0.9500 . ?
C29 C31 1.426(7) . ?
C29 C30 1.438(6) . ?
C30 O3 1.314(6) . ?
C31 N3 1.296(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(7) . ?
C32 C39 1.406(7) . ?
C32 N3 1.434(6) . ?
C33 C35 1.400(8) . ?
C33 C34 1.515(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.341(8) . ?
C35 H35 0.9500 . ?
C36 C38 1.452(9) . ?
C36 H36 0.9500 . ?
C38 C39 1.367(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.519(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C50 1.413(7) . ?
C41 C42 1.427(7) . ?
C41 C61 1.507(7) . ?
C42 C47 1.401(7) . ?
C42 C43 1.409(7) . ?
C43 C44 1.380(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.408(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.328(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.446(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.404(7) . ?
C48 C49 1.377(7) . ?
C48 H48 0.9500 . ?
C49 C51 1.439(7) . ?
C49 C50 1.465(7) . ?
C50 O2 1.282(6) . ?
C51 N2 1.289(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.390(7) . ?
C52 C59 1.403(8) . ?
C52 N2 1.451(6) . ?
C53 C55 1.399(8) . ?
C53 C54 1.473(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.361(10) . ?
C55 H55 0.9500 . ?
C56 C58 1.452(11) . ?
C56 H56 0.9500 . ?
C58 C59 1.376(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.520(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C70 1.415(7) . ?
C61 C62 1.419(7) . ?
C62 O4 1.304(6) . ?
C62 C63 1.433(7) . ?
C63 C64 1.384(7) . ?
C63 C71 1.449(6) . ?
C64 C65 1.408(7) . ?
C64 H64 0.9500 . ?
C65 C70 1.428(7) . ?
C65 C66 1.438(9) . ?
C66 C67 1.354(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.409(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.356(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.418(8) . ?
C69 H69 0.9500 . ?
C71 N4 1.278(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.395(7) . ?
C72 C79 1.428(7) . ?
C72 N4 1.436(6) . ?
C73 C75 1.406(7) . ?
C73 C74 1.542(8) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.386(8) . ?
C75 H75 0.9500 . ?
C76 C78 1.429(7) . ?
C76 H76 0.9500 . ?
C78 C79 1.375(7) . ?
C78 H78 0.9500 . ?
C79 C80 1.487(7) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
N1 Co1 1.998(4) . ?
N2 Co1 2.000(4) . ?
N3 Co2 2.010(4) . ?
N4 Co2 2.038(4) . ?
O1 Co1 1.894(3) . ?
O2 Co1 1.906(4) . ?
O3 Co2 1.925(3) . ?
O4 Co2 1.897(3) . ?
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
C10 C1 C2 O1 178.1(5) . . . . ?
C21 C1 C2 O1 1.8(7) . . . . ?
C10 C1 C2 C3 -1.6(7) . . . . ?
C21 C1 C2 C3 -177.9(5) . . . . ?
O1 C2 C3 C4 -174.9(5) . . . . ?
C1 C2 C3 C4 4.9(8) . . . . ?
O1 C2 C3 C11 2.1(9) . . . . ?
C1 C2 C3 C11 -178.2(5) . . . . ?
C2 C3 C4 C5 -4.2(9) . . . . ?
C11 C3 C4 C5 178.6(6) . . . . ?
C3 C4 C5 C10 0.1(10) . . . . ?
C3 C4 C5 C6 -179.8(6) . . . . ?
C4 C5 C6 C7 178.5(8) . . . . ?
C10 C5 C6 C7 -1.3(11) . . . . ?
C5 C6 C7 C8 0.9(12) . . . . ?
C6 C7 C8 C9 1.1(12) . . . . ?
C7 C8 C9 C10 -2.6(11) . . . . ?
C4 C5 C10 C1 3.2(9) . . . . ?
C6 C5 C10 C1 -176.9(5) . . . . ?
C4 C5 C10 C9 179.9(6) . . . . ?
C6 C5 C10 C9 -0.2(9) . . . . ?
C2 C1 C10 C5 -2.4(8) . . . . ?
C21 C1 C10 C5 173.8(5) . . . . ?
C2 C1 C10 C9 -179.1(5) . . . . ?
C21 C1 C10 C9 -2.9(8) . . . . ?
C8 C9 C10 C5 2.1(10) . . . . ?
C8 C9 C10 C1 178.8(6) . . . . ?
C4 C3 C11 N1 -178.3(5) . . . . ?
C2 C3 C11 N1 4.7(9) . . . . ?
C19 C12 C13 C15 -2.5(8) . . . . ?
N1 C12 C13 C15 179.5(5) . . . . ?
C19 C12 C13 C14 -177.6(6) . . . . ?
N1 C12 C13 C14 4.5(9) . . . . ?
C12 C13 C15 C16 10.6(10) . . . . ?
C14 C13 C15 C16 -174.2(8) . . . . ?
C13 C15 C16 C18 -14.6(12) . . . . ?
C15 C16 C18 C19 10.5(11) . . . . ?
C13 C12 C19 C18 -1.0(8) . . . . ?
N1 C12 C19 C18 176.9(4) . . . . ?
C13 C12 C19 C20 177.9(5) . . . . ?
N1 C12 C19 C20 -4.2(7) . . . . ?
C16 C18 C19 C12 -3.0(8) . . . . ?
C16 C18 C19 C20 178.1(6) . . . . ?
C2 C1 C21 C30 -71.9(6) . . . . ?
C10 C1 C21 C30 111.9(5) . . . . ?
C2 C1 C21 C22 105.3(5) . . . . ?
C10 C1 C21 C22 -70.8(6) . . . . ?
C30 C21 C22 C27 -5.0(6) . . . . ?
C1 C21 C22 C27 177.7(4) . . . . ?
C30 C21 C22 C23 177.0(4) . . . . ?
C1 C21 C22 C23 -0.3(6) . . . . ?
C27 C22 C23 C24 -0.1(7) . . . . ?
C21 C22 C23 C24 178.1(4) . . . . ?
C22 C23 C24 C25 -0.7(7) . . . . ?
C23 C24 C25 C26 1.3(7) . . . . ?
C24 C25 C26 C27 -1.1(7) . . . . ?
C23 C22 C27 C28 -178.4(4) . . . . ?
C21 C22 C27 C28 3.4(6) . . . . ?
C23 C22 C27 C26 0.2(6) . . . . ?
C21 C22 C27 C26 -177.9(4) . . . . ?
C25 C26 C27 C28 178.9(4) . . . . ?
C25 C26 C27 C22 0.3(7) . . . . ?
C22 C27 C28 C29 0.2(7) . . . . ?
C26 C27 C28 C29 -178.5(4) . . . . ?
C27 C28 C29 C31 177.2(4) . . . . ?
C27 C28 C29 C30 -2.2(7) . . . . ?
C22 C21 C30 O3 179.6(4) . . . . ?
C1 C21 C30 O3 -3.2(6) . . . . ?
C22 C21 C30 C29 2.8(6) . . . . ?
C1 C21 C30 C29 -180.0(4) . . . . ?
C28 C29 C30 O3 -176.1(4) . . . . ?
C31 C29 C30 O3 4.5(7) . . . . ?
C28 C29 C30 C21 0.7(6) . . . . ?
C31 C29 C30 C21 -178.7(4) . . . . ?
C28 C29 C31 N3 -174.9(5) . . . . ?
C30 C29 C31 N3 4.5(7) . . . . ?
C39 C32 C33 C35 -1.7(7) . . . . ?
N3 C32 C33 C35 -177.9(5) . . . . ?
C39 C32 C33 C34 -179.8(5) . . . . ?
N3 C32 C33 C34 4.0(7) . . . . ?
C32 C33 C35 C36 2.4(9) . . . . ?
C34 C33 C35 C36 -179.5(6) . . . . ?
C33 C35 C36 C38 -1.7(9) . . . . ?
C35 C36 C38 C39 0.5(8) . . . . ?
C36 C38 C39 C32 0.1(8) . . . . ?
C36 C38 C39 C40 -179.6(5) . . . . ?
C33 C32 C39 C38 0.5(7) . . . . ?
N3 C32 C39 C38 176.7(4) . . . . ?
C33 C32 C39 C40 -179.7(5) . . . . ?
N3 C32 C39 C40 -3.6(7) . . . . ?
C50 C41 C42 C47 1.4(7) . . . . ?
C61 C41 C42 C47 -178.9(4) . . . . ?
C50 C41 C42 C43 -178.9(5) . . . . ?
C61 C41 C42 C43 0.7(7) . . . . ?
C47 C42 C43 C44 1.9(8) . . . . ?
C41 C42 C43 C44 -177.7(5) . . . . ?
C42 C43 C44 C45 -0.8(8) . . . . ?
C43 C44 C45 C46 1.2(9) . . . . ?
C44 C45 C46 C47 -2.7(9) . . . . ?
C43 C42 C47 C48 179.2(5) . . . . ?
C41 C42 C47 C48 -1.2(7) . . . . ?
C43 C42 C47 C46 -3.2(7) . . . . ?
C41 C42 C47 C46 176.5(5) . . . . ?
C45 C46 C47 C42 3.7(8) . . . . ?
C45 C46 C47 C48 -178.7(5) . . . . ?
C42 C47 C48 C49 -1.3(8) . . . . ?
C46 C47 C48 C49 -178.9(5) . . . . ?
C47 C48 C49 C51 -175.8(5) . . . . ?
C47 C48 C49 C50 3.7(8) . . . . ?
C42 C41 C50 O2 -178.3(5) . . . . ?
C61 C41 C50 O2 2.0(7) . . . . ?
C42 C41 C50 C49 0.8(7) . . . . ?
C61 C41 C50 C49 -178.9(4) . . . . ?
C48 C49 C50 O2 175.7(5) . . . . ?
C51 C49 C50 O2 -4.8(8) . . . . ?
C48 C49 C50 C41 -3.3(7) . . . . ?
C51 C49 C50 C41 176.2(5) . . . . ?
C48 C49 C51 N2 -174.9(5) . . . . ?
C50 C49 C51 N2 5.6(8) . . . . ?
C59 C52 C53 C55 3.2(7) . . . . ?
N2 C52 C53 C55 178.9(4) . . . . ?
C59 C52 C53 C54 -177.3(5) . . . . ?
N2 C52 C53 C54 -1.7(7) . . . . ?
C52 C53 C55 C56 -0.1(8) . . . . ?
C54 C53 C55 C56 -179.6(5) . . . . ?
C53 C55 C56 C58 -3.1(8) . . . . ?
C55 C56 C58 C59 3.6(9) . . . . ?
C56 C58 C59 C52 -0.7(8) . . . . ?
C56 C58 C59 C60 -179.8(5) . . . . ?
C53 C52 C59 C58 -2.8(7) . . . . ?
N2 C52 C59 C58 -178.3(5) . . . . ?
C53 C52 C59 C60 176.2(5) . . . . ?
N2 C52 C59 C60 0.7(7) . . . . ?
C50 C41 C61 C70 101.2(6) . . . . ?
C42 C41 C61 C70 -78.5(7) . . . . ?
C50 C41 C61 C62 -77.9(6) . . . . ?
C42 C41 C61 C62 102.4(5) . . . . ?
C70 C61 C62 O4 179.1(5) . . . . ?
C41 C61 C62 O4 -1.8(7) . . . . ?
C70 C61 C62 C63 2.3(7) . . . . ?
C41 C61 C62 C63 -178.6(4) . . . . ?
O4 C62 C63 C64 -179.8(5) . . . . ?
C61 C62 C63 C64 -3.2(7) . . . . ?
O4 C62 C63 C71 -4.4(7) . . . . ?
C61 C62 C63 C71 172.2(5) . . . . ?
C62 C63 C64 C65 0.3(8) . . . . ?
C71 C63 C64 C65 -175.3(5) . . . . ?
C63 C64 C65 C70 3.3(8) . . . . ?
C63 C64 C65 C66 -177.3(6) . . . . ?
C64 C65 C66 C67 178.8(7) . . . . ?
C70 C65 C66 C67 -1.8(10) . . . . ?
C65 C66 C67 C68 4.7(13) . . . . ?
C66 C67 C68 C69 -5.9(14) . . . . ?
C67 C68 C69 C70 4.0(12) . . . . ?
C62 C61 C70 C69 177.6(5) . . . . ?
C41 C61 C70 C69 -1.5(8) . . . . ?
C62 C61 C70 C65 1.3(8) . . . . ?
C41 C61 C70 C65 -177.8(5) . . . . ?
C68 C69 C70 C61 -177.6(6) . . . . ?
C68 C69 C70 C65 -1.2(10) . . . . ?
C64 C65 C70 C61 -4.1(8) . . . . ?
C66 C65 C70 C61 176.5(6) . . . . ?
C64 C65 C70 C69 179.4(5) . . . . ?
C66 C65 C70 C69 0.0(9) . . . . ?
C64 C63 C71 N4 -169.5(5) . . . . ?
C62 C63 C71 N4 14.9(8) . . . . ?
C79 C72 C73 C75 -1.1(7) . . . . ?
N4 C72 C73 C75 179.0(4) . . . . ?
C79 C72 C73 C74 -180.0(4) . . . . ?
N4 C72 C73 C74 0.1(7) . . . . ?
C72 C73 C75 C76 0.4(8) . . . . ?
C74 C73 C75 C76 179.2(5) . . . . ?
C73 C75 C76 C78 -1.2(8) . . . . ?
C75 C76 C78 C79 3.0(7) . . . . ?
C76 C78 C79 C72 -3.7(7) . . . . ?
C76 C78 C79 C80 178.7(5) . . . . ?
C73 C72 C79 C78 2.7(7) . . . . ?
N4 C72 C79 C78 -177.3(4) . . . . ?
C73 C72 C79 C80 -179.7(5) . . . . ?
N4 C72 C79 C80 0.3(7) . . . . ?
C3 C11 N1 C12 -177.5(5) . . . . ?
C3 C11 N1 Co1 -1.8(8) . . . . ?
C19 C12 N1 C11 76.1(6) . . . . ?
C13 C12 N1 C11 -105.9(6) . . . . ?
C19 C12 N1 Co1 -99.7(5) . . . . ?
C13 C12 N1 Co1 78.4(5) . . . . ?
C49 C51 N2 C52 -169.9(5) . . . . ?
C49 C51 N2 Co1 11.0(7) . . . . ?
C53 C52 N2 C51 76.5(6) . . . . ?
C59 C52 N2 C51 -107.8(5) . . . . ?
C53 C52 N2 Co1 -104.5(4) . . . . ?
C59 C52 N2 Co1 71.3(5) . . . . ?
C29 C31 N3 C32 -178.1(4) . . . . ?
C29 C31 N3 Co2 2.6(6) . . . . ?
C33 C32 N3 C31 80.8(5) . . . . ?
C39 C32 N3 C31 -95.4(5) . . . . ?
C33 C32 N3 Co2 -99.9(5) . . . . ?
C39 C32 N3 Co2 83.8(5) . . . . ?
C63 C71 N4 C72 -176.8(5) . . . . ?
C63 C71 N4 Co2 2.2(7) . . . . ?
C73 C72 N4 C71 -110.1(5) . . . . ?
C79 C72 N4 C71 69.9(6) . . . . ?
C73 C72 N4 Co2 71.0(5) . . . . ?
C79 C72 N4 Co2 -108.9(4) . . . . ?
C1 C2 O1 Co1 169.4(3) . . . . ?
C3 C2 O1 Co1 -10.8(7) . . . . ?
C41 C50 O2 Co1 165.0(4) . . . . ?
C49 C50 O2 Co1 -14.0(8) . . . . ?
C21 C30 O3 Co2 162.9(3) . . . . ?
C29 C30 O3 Co2 -20.5(6) . . . . ?
C61 C62 O4 Co2 160.7(4) . . . . ?
C63 C62 O4 Co2 -22.7(7) . . . . ?
C2 O1 Co1 O2 -111.8(4) . . . . ?
C2 O1 Co1 N1 10.8(4) . . . . ?
C2 O1 Co1 N2 136.0(4) . . . . ?
C50 O2 Co1 O1 -101.2(4) . . . . ?
C50 O2 Co1 N1 147.6(4) . . . . ?
C50 O2 Co1 N2 23.5(5) . . . . ?
C11 N1 Co1 O1 -4.3(4) . . . . ?
C12 N1 Co1 O1 171.4(4) . . . . ?
C11 N1 Co1 O2 118.7(4) . . . . ?
C12 N1 Co1 O2 -65.6(4) . . . . ?
C11 N1 Co1 N2 -129.8(4) . . . . ?
C12 N1 Co1 N2 45.9(4) . . . . ?
C51 N2 Co1 O1 102.3(4) . . . . ?
C52 N2 Co1 O1 -76.7(4) . . . . ?
C51 N2 Co1 O2 -21.2(4) . . . . ?
C52 N2 Co1 O2 159.7(4) . . . . ?
C51 N2 Co1 N1 -144.1(4) . . . . ?
C52 N2 Co1 N1 36.9(4) . . . . ?
C62 O4 Co2 O3 -99.8(4) . . . . ?
C62 O4 Co2 N3 151.2(4) . . . . ?
C62 O4 Co2 N4 30.6(4) . . . . ?
C30 O3 Co2 O4 -95.9(4) . . . . ?
C30 O3 Co2 N3 21.8(4) . . . . ?
C30 O3 Co2 N4 146.8(3) . . . . ?
C31 N3 Co2 O4 114.7(3) . . . . ?
C32 N3 Co2 O4 -64.5(4) . . . . ?
C31 N3 Co2 O3 -12.1(3) . . . . ?
C32 N3 Co2 O3 168.7(3) . . . . ?
C31 N3 Co2 N4 -140.2(3) . . . . ?
C32 N3 Co2 N4 40.6(4) . . . . ?
C71 N4 Co2 O4 -19.7(4) . . . . ?
C72 N4 Co2 O4 159.1(4) . . . . ?
C71 N4 Co2 O3 111.5(4) . . . . ?
C72 N4 Co2 O3 -69.7(4) . . . . ?
C71 N4 Co2 N3 -135.1(3) . . . . ?
C72 N4 Co2 N3 43.7(4) . . . . ?
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 -0.011 -0.092 1.000 878 233 ' '
2 0.319 0.112 0.329 16 5 ' '
3 0.681 0.612 0.671 16 5 ' '
