#------------------------------------------------------------------------------
#$Date: 2021-10-18 12:49:13 +0300 (Mon, 18 Oct 2021) $
#$Revision: 270005 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564984.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_1564984
loop_
_publ_author_name
'Lozan, Vasile'
'Makhloufi, Gamall'
'Druta, Vadim'
'Bourosh, Paulina'
'Kravtsov, Victor Ch.'
'Marangoci, Narcisa'
'Heering, Christian'
'Janiak, Christoph'
_publ_section_title
;
 Synthesis and structure of zinc(II) and cobalt(II) coordination polymers
 involving the elongated 2′,3′,5′,6′
 tetramethylterphenyl-4, 4″-dicarboxylate ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119500
_journal_paper_doi               10.1016/j.ica.2020.119500
_journal_volume                  506
_journal_year                    2020
_chemical_formula_moiety         '2(C29 H31 Co N O5), 2(C5 H11 N O)'
_chemical_formula_sum            'C68 H84 Co2 N4 O12'
_chemical_formula_weight         1267.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 108.867(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.869(3)
_cell_length_b                   19.466(3)
_cell_length_c                   17.999(3)
_cell_measurement_reflns_used    4283
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      65.68
_cell_measurement_theta_min      2.59
_cell_volume                     6587.4(18)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'DIAMOND 3.2 (Crystal Impact, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.802
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'ω scans, π scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.802
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8144
_diffrn_reflns_point_group_measured_fraction_full 0.802
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.679
_diffrn_reflns_theta_min         3.268
_exptl_absorpt_coefficient_mu    4.451
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.3916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Krause, 2015)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       needles
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         4789
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.291
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0953
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0540P)²+99.5360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2530
_refine_ls_wR_factor_ref         0.2731
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3630
_reflns_number_total             4789
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            comp4_VL_Co4CH3fin-new.cif
_cod_data_source_block           VL_Co4CH3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1564984
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.515
_shelx_estimated_absorpt_t_max   0.832
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.99279(6) 0.10925(6) 0.82544(8) 0.0199(4) Uani 1 1 d . . . . .
O1A O 0.8869(3) 0.1033(3) 0.7545(4) 0.0343(15) Uani 1 1 d . . . . .
O2A O 0.9004(3) 0.1106(3) 0.6368(4) 0.0372(16) Uani 1 1 d . . . . .
C1A C 0.8645(4) 0.1023(4) 0.6815(6) 0.032(2) Uani 1 1 d . . . . .
C2A C 0.7863(4) 0.0858(4) 0.6421(5) 0.0262(19) Uani 1 1 d . . . . .
C3A C 0.7436(5) 0.0684(6) 0.6864(5) 0.042(2) Uani 1 1 d . U . . .
H3AA H 0.7630 0.0692 0.7420 0.050 Uiso 1 1 calc R U . . .
C4A C 0.6738(5) 0.0501(6) 0.6516(6) 0.047(3) Uani 1 1 d . . . . .
H4AA H 0.6453 0.0389 0.6833 0.056 Uiso 1 1 calc R U . . .
C5A C 0.6445(4) 0.0476(5) 0.5703(5) 0.028(2) Uani 1 1 d . . . . .
C6A C 0.6863(4) 0.0680(5) 0.5260(6) 0.032(2) Uani 1 1 d . . . . .
H6AA H 0.6663 0.0695 0.4704 0.039 Uiso 1 1 calc R U . . .
C7A C 0.7571(4) 0.0861(4) 0.5615(6) 0.031(2) Uani 1 1 d . . . . .
H7AA H 0.7855 0.0988 0.5302 0.037 Uiso 1 1 calc R U . . .
C8A C 0.5692(4) 0.0230(5) 0.5329(5) 0.0243(18) Uani 1 1 d . . . . .
C9A C 0.5131(4) 0.0685(4) 0.5247(5) 0.0229(18) Uani 1 1 d . U . . .
C10A C 0.5573(4) -0.0454(4) 0.5096(5) 0.028(2) Uani 1 1 d . . . . .
C11A C 0.5265(5) 0.1423(5) 0.5476(5) 0.033(2) Uani 1 1 d . . . . .
H11A H 0.4947 0.1713 0.5066 0.049 Uiso 1 1 calc R U . . .
H11B H 0.5761 0.1538 0.5537 0.049 Uiso 1 1 calc R U . . .
H11C H 0.5176 0.1502 0.5973 0.049 Uiso 1 1 calc R U . . .
C12A C 0.6182(4) -0.0953(5) 0.5214(6) 0.035(2) Uani 1 1 d . . . . .
H12A H 0.6634 -0.0703 0.5392 0.053 Uiso 1 1 calc R U . . .
H12B H 0.6136 -0.1186 0.4717 0.053 Uiso 1 1 calc R U . . .
H12C H 0.6172 -0.1295 0.5610 0.053 Uiso 1 1 calc R U . . .
O1B O 0.9866(3) 0.2114(3) 0.8060(4) 0.0324(15) Uani 1 1 d . . . . .
O2B O 1.0051(3) 1.0068(3) 0.6892(4) 0.0378(16) Uani 1 1 d . . . . .
C1B C 1.0000 0.2400(6) 0.7500 0.028(3) Uani 1 2 d S T P . .
C2B C 1.0000 0.3181(6) 0.7500 0.023(2) Uani 1 2 d S T P . .
C3B C 0.9917(5) 0.3535(4) 0.8119(6) 0.033(2) Uani 1 1 d . . . . .
H3BA H 0.9855 0.3290 0.8549 0.040 Uiso 1 1 calc R U . . .
C4B C 0.9921(5) 0.4249(4) 0.8130(6) 0.033(2) Uani 1 1 d . . . . .
H4BA H 0.9869 0.4489 0.8568 0.040 Uiso 1 1 calc R U . . .
C5B C 1.0000 0.4608(6) 0.7500 0.029(3) Uani 1 2 d S T P . .
C6B C 1.0000 0.5368(6) 0.7500 0.024(3) Uani 1 2 d S TU P . .
C7B C 1.0635(4) 0.5734(4) 0.7857(5) 0.0244(18) Uani 1 1 d . U . . .
C8B C 1.0642(4) 0.6447(4) 0.7847(5) 0.0268(19) Uani 1 1 d . . . . .
C9B C 1.0000 0.6800(6) 0.7500 0.031(3) Uani 1 2 d S T P . .
C10B C 1.1313(4) 0.5340(4) 0.8288(6) 0.032(2) Uani 1 1 d . . . . .
H10B H 1.1711 0.5526 0.8143 0.047 Uiso 1 1 calc R U . . .
H10C H 1.1248 0.4853 0.8143 0.047 Uiso 1 1 calc R U . . .
H10D H 1.1414 0.5386 0.8856 0.047 Uiso 1 1 calc R U . . .
C11B C 1.1337(4) 0.6833(4) 0.8199(6) 0.037(2) Uani 1 1 d . . . . .
H11D H 1.1678 0.6686 0.7941 0.055 Uiso 1 1 calc R U . . .
H11E H 1.1530 0.6733 0.8763 0.055 Uiso 1 1 calc R U . . .
H11F H 1.1252 0.7327 0.8122 0.055 Uiso 1 1 calc R U . . .
C12B C 1.0000 0.7571(6) 0.7500 0.029(3) Uani 1 2 d S T P . .
C13B C 0.9899(5) 0.7933(4) 0.8111(6) 0.039(2) Uani 1 1 d . . . . .
H13A H 0.9824 0.7690 0.8534 0.046 Uiso 1 1 calc R U . . .
C14B C 0.9905(5) 0.8645(4) 0.8122(6) 0.037(2) Uani 1 1 d . . . . .
H14A H 0.9844 0.8886 0.8555 0.045 Uiso 1 1 calc R U . . .
C15B C 1.0000 0.9004(6) 0.7500 0.031(3) Uani 1 2 d S T P . .
C16B C 1.0000 0.9789(6) 0.7500 0.033(3) Uani 1 2 d S T P . .
O1C O 0.9678(3) 0.1026(3) 0.9252(4) 0.0324(14) Uani 1 1 d . . . . .
N1C N 0.8755(4) 0.0942(4) 0.9711(5) 0.0345(18) Uani 1 1 d . . . . .
C1C C 0.9115(4) 0.1268(5) 0.9317(6) 0.033(2) Uani 1 1 d . . . . .
H1CA H 0.8943 0.1696 0.9077 0.040 Uiso 1 1 calc R U . . .
C2C C 0.8985(5) 0.0268(5) 1.0061(6) 0.040(2) Uani 1 1 d . . . . .
H2CA H 0.8781 0.0181 1.0486 0.048 Uiso 1 1 calc R U . . .
H2CB H 0.9510 0.0259 1.0291 0.048 Uiso 1 1 calc R U . . .
C3C C 0.8743(6) -0.0292(6) 0.9438(7) 0.051(3) Uani 1 1 d . . . . .
H3CA H 0.8900 -0.0741 0.9679 0.076 Uiso 1 1 calc R U . . .
H3CB H 0.8223 -0.0286 0.9216 0.076 Uiso 1 1 calc R U . . .
H3CC H 0.8950 -0.0208 0.9021 0.076 Uiso 1 1 calc R U . . .
C4C C 0.8083(5) 0.1237(6) 0.9762(7) 0.048(3) Uani 1 1 d . . . . .
H4CA H 0.7713 0.0875 0.9639 0.058 Uiso 1 1 calc R U . . .
H4CB H 0.7919 0.1606 0.9366 0.058 Uiso 1 1 calc R U . . .
C5C C 0.8170(7) 0.1523(9) 1.0554(10) 0.097(6) Uani 1 1 d . . . . .
H5CA H 0.7718 0.1722 1.0558 0.146 Uiso 1 1 calc R U . . .
H5CB H 0.8537 0.1880 1.0679 0.146 Uiso 1 1 calc R U . . .
H5CC H 0.8311 0.1155 1.0945 0.146 Uiso 1 1 calc R U . . .
O1D O 0.6886(5) 0.7640(4) 0.6474(6) 0.072(3) Uani 1 1 d . . . . .
N1D N 0.7161(6) 0.8006(5) 0.7725(7) 0.074(3) Uani 1 1 d . . . . .
C1D C 0.6859(6) 0.7599(6) 0.7137(9) 0.057(3) Uani 1 1 d . . . . .
H1D H 0.6589 0.7230 0.7239 0.069 Uiso 1 1 calc R U . . .
C2D C 0.7124(12) 0.7886(10) 0.8552(11) 0.116(6) Uani 1 1 d . U . . .
H2DA H 0.6945 0.8303 0.8741 0.139 Uiso 1 1 calc R U . . .
H2DB H 0.6795 0.7502 0.8545 0.139 Uiso 1 1 calc R U . . .
C3D C 0.7865(15) 0.7716(11) 0.9087(13) 0.176(12) Uani 1 1 d . U . . .
H3DA H 0.7850 0.7616 0.9616 0.263 Uiso 1 1 calc R U . . .
H3DB H 0.8180 0.8107 0.9110 0.263 Uiso 1 1 calc R U . . .
H3DC H 0.8044 0.7313 0.8884 0.263 Uiso 1 1 calc R U . . .
C4D C 0.7275(10) 0.8702(10) 0.7539(12) 0.044(7) Uani 0.54(3) 1 d . U P A 1
H4DA H 0.7205 0.9019 0.7938 0.052 Uiso 0.54(3) 1 calc R U P A 1
H4DB H 0.6940 0.8830 0.7019 0.052 Uiso 0.54(3) 1 calc R U P A 1
C5D C 0.8032(14) 0.8738(15) 0.7534(16) 0.056(7) Uani 0.54(3) 1 d . U P A 1
H5DA H 0.8154 0.9216 0.7463 0.084 Uiso 0.54(3) 1 calc R U P A 1
H5DB H 0.8081 0.8458 0.7102 0.084 Uiso 0.54(3) 1 calc R U P A 1
H5DC H 0.8354 0.8564 0.8034 0.084 Uiso 0.54(3) 1 calc R U P A 1
C4E C 0.7901(14) 0.8365(17) 0.7675(18) 0.054(8) Uani 0.46(3) 1 d . U P A 2
H4EA H 0.8281 0.8342 0.8190 0.065 Uiso 0.46(3) 1 calc R U P A 2
H4EB H 0.8067 0.8129 0.7279 0.065 Uiso 0.46(3) 1 calc R U P A 2
C5E C 0.7713(19) 0.9092(18) 0.7444(18) 0.068(10) Uani 0.46(3) 1 d . U P A 2
H5EA H 0.8146 0.9351 0.7484 0.103 Uiso 0.46(3) 1 calc R U P A 2
H5EB H 0.7478 0.9296 0.7793 0.103 Uiso 0.46(3) 1 calc R U P A 2
H5EC H 0.7390 0.9108 0.6901 0.103 Uiso 0.46(3) 1 calc R U P A 2
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'
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
O2A Co1 O2B 89.6(3) 2_756 2_746
O2A Co1 O1C 103.7(3) 2_756 .
O2B Co1 O1C 94.3(3) 2_746 .
O2A Co1 O1B 92.6(2) 2_756 .
O2B Co1 O1B 163.1(3) 2_746 .
O1C Co1 O1B 101.5(3) . .
O2A Co1 O1A 162.9(3) 2_756 .
O2B Co1 O1A 85.6(3) 2_746 .
O1C Co1 O1A 92.9(2) . .
O1B Co1 O1A 87.5(2) . .
O2A Co1 Co1 84.3(2) 2_756 2_756
O2B Co1 Co1 82.03(19) 2_746 2_756
O1C Co1 Co1 171.19(18) . 2_756
O1B Co1 Co1 81.52(19) . 2_756
O1A Co1 Co1 78.85(18) . 2_756
C1A O1A Co1 126.5(5) . .
C1A O2A Co1 122.9(6) . 2_756
O1A C1A O2A 126.5(8) . .
O1A C1A C2A 117.3(8) . .
O2A C1A C2A 116.1(8) . .
C7A C2A C3A 118.8(8) . .
C7A C2A C1A 120.6(8) . .
C3A C2A C1A 120.6(8) . .
C4A C3A C2A 121.3(8) . .
C4A C3A H3AA 119.4 . .
C2A C3A H3AA 119.4 . .
C3A C4A C5A 120.5(8) . .
C3A C4A H4AA 119.8 . .
C5A C4A H4AA 119.8 . .
C6A C5A C4A 118.1(7) . .
C6A C5A C8A 121.9(8) . .
C4A C5A C8A 119.9(7) . .
C5A C6A C7A 121.0(8) . .
C5A C6A H6AA 119.5 . .
C7A C6A H6AA 119.5 . .
C2A C7A C6A 120.2(8) . .
C2A C7A H7AA 119.9 . .
C6A C7A H7AA 119.9 . .
C9A C8A C10A 121.5(7) . .
C9A C8A C5A 119.4(8) . .
C10A C8A C5A 119.1(7) . .
C8A C9A C10A 119.4(8) . 5_656
C8A C9A C11A 121.1(7) . .
C10A C9A C11A 119.4(7) 5_656 .
C8A C10A C9A 119.0(7) . 5_656
C8A C10A C12A 121.4(7) . .
C9A C10A C12A 119.5(8) 5_656 .
C9A C11A H11A 109.5 . .
C9A C11A H11B 109.5 . .
H11A C11A H11B 109.5 . .
C9A C11A H11C 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
C10A C12A H12A 109.5 . .
C10A C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
C10A C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
C1B O1B Co1 124.1(6) . .
C16B O2B Co1 123.6(7) . 2_766
O1B C1B O1B 127.2(11) . 2_756
O1B C1B C2B 116.4(5) . .
O1B C1B C2B 116.4(5) 2_756 .
C3B C2B C3B 119.4(11) . 2_756
C3B C2B C1B 120.3(5) . .
C3B C2B C1B 120.3(5) 2_756 .
C2B C3B C4B 120.9(9) . .
C2B C3B H3BA 119.5 . .
C4B C3B H3BA 119.5 . .
C5B C4B C3B 119.7(9) . .
C5B C4B H4BA 120.1 . .
C3B C4B H4BA 120.1 . .
C4B C5B C4B 119.3(11) 2_756 .
C4B C5B C6B 120.4(6) 2_756 .
C4B C5B C6B 120.4(6) . .
C7B C6B C7B 119.3(10) 2_756 .
C7B C6B C5B 120.4(5) 2_756 .
C7B C6B C5B 120.4(5) . .
C8B C7B C6B 120.7(8) . .
C8B C7B C10B 119.9(7) . .
C6B C7B C10B 119.3(8) . .
C7B C8B C9B 118.9(8) . .
C7B C8B C11B 120.0(7) . .
C9B C8B C11B 121.1(8) . .
C8B C9B C8B 121.5(11) . 2_756
C8B C9B C12B 119.3(5) . .
C8B C9B C12B 119.3(5) 2_756 .
C7B C10B H10B 109.5 . .
C7B C10B H10C 109.5 . .
H10B C10B H10C 109.5 . .
C7B C10B H10D 109.5 . .
H10B C10B H10D 109.5 . .
H10C C10B H10D 109.5 . .
C8B C11B H11D 109.5 . .
C8B C11B H11E 109.5 . .
H11D C11B H11E 109.5 . .
C8B C11B H11F 109.5 . .
H11D C11B H11F 109.5 . .
H11E C11B H11F 109.5 . .
C13B C12B C13B 118.3(11) 2_756 .
C13B C12B C9B 120.8(6) 2_756 .
C13B C12B C9B 120.8(6) . .
C12B C13B C14B 121.4(9) . .
C12B C13B H13A 119.3 . .
C14B C13B H13A 119.3 . .
C15B C14B C13B 119.8(10) . .
C15B C14B H14A 120.1 . .
C13B C14B H14A 120.1 . .
C14B C15B C14B 119.2(12) 2_756 .
C14B C15B C16B 120.4(6) 2_756 .
C14B C15B C16B 120.4(6) . .
O2B C16B O2B 128.7(11) 2_756 .
O2B C16B C15B 115.6(6) 2_756 .
O2B C16B C15B 115.6(6) . .
C1C O1C Co1 122.9(6) . .
C1C N1C C2C 120.9(7) . .
C1C N1C C4C 120.2(8) . .
C2C N1C C4C 118.9(8) . .
O1C C1C N1C 121.6(8) . .
O1C C1C H1CA 119.2 . .
N1C C1C H1CA 119.2 . .
N1C C2C C3C 110.1(9) . .
N1C C2C H2CA 109.6 . .
C3C C2C H2CA 109.6 . .
N1C C2C H2CB 109.6 . .
C3C C2C H2CB 109.6 . .
H2CA C2C H2CB 108.1 . .
C2C C3C H3CA 109.5 . .
C2C C3C H3CB 109.5 . .
H3CA C3C H3CB 109.5 . .
C2C C3C H3CC 109.5 . .
H3CA C3C H3CC 109.5 . .
H3CB C3C H3CC 109.5 . .
N1C C4C C5C 112.1(9) . .
N1C C4C H4CA 109.2 . .
C5C C4C H4CA 109.2 . .
N1C C4C H4CB 109.2 . .
C5C C4C H4CB 109.2 . .
H4CA C4C H4CB 107.9 . .
C4C C5C H5CA 109.5 . .
C4C C5C H5CB 109.5 . .
H5CA C5C H5CB 109.5 . .
C4C C5C H5CC 109.5 . .
H5CA C5C H5CC 109.5 . .
H5CB C5C H5CC 109.5 . .
C1D N1D C4D 117.0(13) . .
C1D N1D C2D 122.8(12) . .
C4D N1D C2D 115.7(13) . .
C1D N1D C4E 113.4(14) . .
C2D N1D C4E 116.1(15) . .
O1D C1D N1D 127.1(11) . .
O1D C1D H1D 116.5 . .
N1D C1D H1D 116.5 . .
C3D C2D N1D 108.0(17) . .
C3D C2D H2DA 110.1 . .
N1D C2D H2DA 110.1 . .
C3D C2D H2DB 110.1 . .
N1D C2D H2DB 110.1 . .
H2DA C2D H2DB 108.4 . .
C2D C3D H3DA 109.5 . .
C2D C3D H3DB 109.5 . .
H3DA C3D H3DB 109.5 . .
C2D C3D H3DC 109.5 . .
H3DA C3D H3DC 109.5 . .
H3DB C3D H3DC 109.5 . .
N1D C4D C5D 106.2(17) . .
N1D C4D H4DA 110.5 . .
C5D C4D H4DA 110.5 . .
N1D C4D H4DB 110.5 . .
C5D C4D H4DB 110.5 . .
H4DA C4D H4DB 108.7 . .
C4D C5D H5DA 109.5 . .
C4D C5D H5DB 109.5 . .
H5DA C5D H5DB 109.5 . .
C4D C5D H5DC 109.5 . .
H5DA C5D H5DC 109.5 . .
H5DB C5D H5DC 109.5 . .
C5E C4E N1D 106(2) . .
C5E C4E H4EA 110.6 . .
N1D C4E H4EA 110.6 . .
C5E C4E H4EB 110.6 . .
N1D C4E H4EB 110.6 . .
H4EA C4E H4EB 108.8 . .
C4E C5E H5EA 109.5 . .
C4E C5E H5EB 109.5 . .
H5EA C5E H5EB 109.5 . .
C4E C5E H5EC 109.5 . .
H5EA C5E H5EC 109.5 . .
H5EB C5E H5EC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2A 2.008(5) 2_756
Co1 O2B 2.014(6) 2_746
Co1 O1C 2.015(6) .
Co1 O1B 2.015(6) .
Co1 O1A 2.081(6) .
Co1 Co1 2.821(3) 2_756
O1A C1A 1.245(11) .
O2A C1A 1.246(11) .
O2A Co1 2.008(5) 2_756
C1A C2A 1.520(11) .
C2A C7A 1.376(12) .
C2A C3A 1.381(12) .
C3A C4A 1.372(12) .
C3A H3AA 0.9500 .
C4A C5A 1.390(12) .
C4A H4AA 0.9500 .
C5A C6A 1.383(12) .
C5A C8A 1.505(10) .
C6A C7A 1.390(11) .
C6A H6AA 0.9500 .
C7A H7AA 0.9500 .
C8A C9A 1.393(11) .
C8A C10A 1.394(12) .
C9A C10A 1.408(11) 5_656
C9A C11A 1.494(12) .
C10A C9A 1.408(11) 5_656
C10A C12A 1.513(11) .
C11A H11A 0.9800 .
C11A H11B 0.9800 .
C11A H11C 0.9800 .
C12A H12A 0.9800 .
C12A H12B 0.9800 .
C12A H12C 0.9800 .
O1B C1B 1.254(8) .
O2B C16B 1.255(8) .
O2B Co1 2.014(6) 2_766
C1B O1B 1.254(8) 2_756
C1B C2B 1.520(15) .
C2B C3B 1.365(11) .
C2B C3B 1.365(11) 2_756
C3B C4B 1.390(12) .
C3B H3BA 0.9500 .
C4B C5B 1.384(10) .
C4B H4BA 0.9500 .
C5B C4B 1.384(10) 2_756
C5B C6B 1.479(16) .
C6B C7B 1.410(10) 2_756
C6B C7B 1.410(10) .
C7B C8B 1.388(11) .
C7B C10B 1.526(11) .
C8B C9B 1.405(10) .
C8B C11B 1.519(11) .
C9B C8B 1.405(10) 2_756
C9B C12B 1.502(15) .
C10B H10B 0.9800 .
C10B H10C 0.9800 .
C10B H10D 0.9800 .
C11B H11D 0.9800 .
C11B H11E 0.9800 .
C11B H11F 0.9800 .
C12B C13B 1.373(11) 2_756
C12B C13B 1.373(11) .
C13B C14B 1.386(12) .
C13B H13A 0.9500 .
C14B C15B 1.383(11) .
C14B H14A 0.9500 .
C15B C14B 1.383(11) 2_756
C15B C16B 1.527(16) .
C16B O2B 1.255(8) 2_756
O1C C1C 1.254(10) .
N1C C1C 1.321(11) .
N1C C2C 1.464(11) .
N1C C4C 1.483(11) .
C1C H1CA 0.9500 .
C2C C3C 1.524(14) .
C2C H2CA 0.9900 .
C2C H2CB 0.9900 .
C3C H3CA 0.9800 .
C3C H3CB 0.9800 .
C3C H3CC 0.9800 .
C4C C5C 1.485(18) .
C4C H4CA 0.9900 .
C4C H4CB 0.9900 .
C5C H5CA 0.9800 .
C5C H5CB 0.9800 .
C5C H5CC 0.9800 .
O1D C1D 1.214(15) .
N1D C1D 1.302(16) .
N1D C4D 1.43(2) .
N1D C2D 1.53(2) .
N1D C4E 1.66(3) .
C1D H1D 0.9500 .
C2D C3D 1.51(3) .
C2D H2DA 0.9900 .
C2D H2DB 0.9900 .
C3D H3DA 0.9800 .
C3D H3DB 0.9800 .
C3D H3DC 0.9800 .
C4D C5D 1.51(3) .
C4D H4DA 0.9900 .
C4D H4DB 0.9900 .
C5D H5DA 0.9800 .
C5D H5DB 0.9800 .
C5D H5DC 0.9800 .
C4E C5E 1.49(5) .
C4E H4EA 0.9900 .
C4E H4EB 0.9900 .
C5E H5EA 0.9800 .
C5E H5EB 0.9800 .
C5E H5EC 0.9800 .
