#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:40:33 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224075 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/84/7048403.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_7048403
loop_
_publ_author_name
'Slater-Parry, Mari E'
'Durrant, James P.'
'Howells, Joshua M.'
'Pitak, Mateusz B.'
'Horton, Peter N.'
'Klooster, Wim T.'
'Coles, Simon J.'
'O'Connor, Helen M'
'Brechin, Euan K.'
'Barra, Anne-Laure'
'Jones, Leigh F.'
_publ_section_title
;
 Crowding out: ligand modifications and their structure directing effects
 on brucite-like {Mₓ(μ₃-OH)y} (M =
 Co(ii), Ni(ii)) core growth within polymetallic cages.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1477
_journal_page_last               1488
_journal_paper_doi               10.1039/c8dt04229b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C93 H93 N6 O18 Co7 (N2 O6) (C4 H17 O4.5)'
_chemical_formula_sum            'C97 H110 Co7 N8 O28.5'
_chemical_formula_weight         2256.48
_chemical_name_common            '[Co7]'
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-12-18 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.902(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8705(5)
_cell_length_b                   22.1327(4)
_cell_length_c                   23.1956(4)
_cell_measurement_reflns_used    19171
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      27.3770
_cell_measurement_theta_min      2.7510
_cell_volume                     10163.8(4)
_computing_cell_refinement       'crysalispro 1.171.39.9g (rigaku od, 2015)'
_computing_data_collection       'crysalispro 1.171.39.9g (rigaku od, 2015)'
_computing_data_reduction        'crysalispro 1.171.39.9g (rigaku od, 2015)'
_computing_molecular_graphics
'ORTEX - P. McArdle, J.Appl.Cryst.,1995,28,65-65.'
_computing_publication_material
'Oscail - P. McArdle, J.Appl.Cryst.,2017,50,320-326.'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT - G.M.Sheldrick,Acta Crystallogr.A71(2015)3-8.'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'xtalab afc12 (rcd3): kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            119343
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.691
_diffrn_source                   'fine-focus sealed x-ray tube'
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
crysalispro 1.171.39.9g (rigaku oxford diffraction, 2015) 
empirical absorption correction using spherical harmonics, 
 implemented in scale3 abspack scaling algorithm. 
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             4120
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.706
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.335
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1133
_refine_ls_number_reflns         23280
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.335
_refine_ls_R_factor_all          0.1906
_refine_ls_R_factor_gt           0.1737
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0652P)²+129.0328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3229
_refine_ls_wR_factor_ref         0.3316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19834
_reflns_number_total             23280
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04229b2.cif
_cod_data_source_block           co7sq
_cod_depositor_comments
'Adding full bibliography for 7048397--7048403.cif.'
_cod_original_formula_sum        'C97 H110 Co7 N8 O28.50'
_cod_database_code               7048403
_shelx_shelxl_version_number     2018/3
_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   0.891
_shelx_estimated_absorpt_t_max   0.954
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co1 Co 0.500000 0.500000 0.500000 0.0361(5) Uani 1 2 d S . P
O1 O 0.4576(4) 0.4316(3) 0.6403(3) 0.0407(18) Uani 1 1 d . . .
N1 N 0.5239(5) 0.5217(4) 0.7108(4) 0.045(2) Uani 1 1 d . . .
C1 C 0.4060(7) 0.2592(5) 0.6162(5) 0.049(3) Uani 1 1 d . . .
H1A H 0.442818 0.230101 0.613839 0.074 Uiso 1 1 calc R U .
H1B H 0.375390 0.257039 0.580846 0.074 Uiso 1 1 calc R U .
H1C H 0.381083 0.249725 0.649729 0.074 Uiso 1 1 calc R U .
Co2 Co 0.41533(8) 0.40417(6) 0.56107(6) 0.0384(4) Uani 1 1 d . . .
O2 O 0.4334(4) 0.3188(3) 0.6223(3) 0.048(2) Uani 1 1 d . . .
N2 N 0.3141(5) 0.3931(4) 0.5745(4) 0.045(2) Uani 1 1 d . . .
C2 C 0.4729(6) 0.3308(5) 0.6735(5) 0.040(3) Uani 1 1 d . . .
Co3 Co 0.48389(8) 0.37029(6) 0.44745(6) 0.0359(4) Uani 1 1 d . . .
O3 O 0.3973(4) 0.3579(3) 0.4883(3) 0.0373(17) Uani 1 1 d . . .
N3 N 0.5302(5) 0.2846(4) 0.4553(4) 0.043(2) Uani 1 1 d . . .
C3 C 0.4982(8) 0.2904(5) 0.7131(5) 0.060(4) Uani 1 1 d . . .
H3 H 0.488647 0.248583 0.707627 0.072 Uiso 1 1 calc R U .
Co4 Co 0.52807(9) 0.47985(6) 0.37125(6) 0.0414(4) Uani 1 1 d . . .
O4 O 0.4055(4) 0.3222(3) 0.3837(3) 0.0428(19) Uani 1 1 d . . .
N4 N -0.1570(4) -0.1274(4) 0.5901(3) 0.0346(19) Uani 1 1 d . . .
C4 C 0.5384(8) 0.3095(5) 0.7622(6) 0.059(4) Uani 1 1 d . . .
H4 H 0.556334 0.280936 0.789964 0.071 Uiso 1 1 calc R U .
Co5 Co 0.000000 0.000000 0.500000 0.0294(4) Uani 1 2 d S . P
O5 O 0.5480(4) 0.3901(3) 0.3881(3) 0.0450(19) Uani 1 1 d . . .
N5 N 0.0941(5) -0.2016(4) 0.4885(4) 0.042(2) Uani 1 1 d . . .
C5 C 0.5517(7) 0.3697(6) 0.7700(5) 0.055(3) Uani 1 1 d . . .
H5 H 0.579511 0.382429 0.803099 0.066 Uiso 1 1 calc R U .
Co6 Co -0.05887(7) -0.10037(5) 0.57528(5) 0.0318(3) Uani 1 1 d . . .
O6 O 0.6207(5) 0.4467(3) 0.3196(3) 0.057(2) Uani 1 1 d . . .
N6 N -0.0268(5) -0.0515(4) 0.2971(4) 0.037(2) Uani 1 1 d . . .
C6 C 0.5252(6) 0.4135(5) 0.7300(5) 0.048(3) Uani 1 1 d . . .
Co7 Co 0.02011(7) -0.13598(5) 0.46715(5) 0.0328(3) Uani 1 1 d . . .
O7 O 0.5116(4) 0.4078(3) 0.5250(3) 0.0424(19) Uani 1 1 d D . .
C7 C 0.4857(6) 0.3946(4) 0.6810(4) 0.038(3) Uani 1 1 d . . .
Co8 Co 0.03085(7) -0.03170(5) 0.37420(5) 0.0280(3) Uani 1 1 d . . .
O8 O 0.4149(4) 0.4962(3) 0.5491(3) 0.0428(19) Uani 1 1 d D . .
C8 C 0.5409(7) 0.4776(5) 0.7423(5) 0.049(3) Uani 1 1 d . . .
H8 H 0.566624 0.486175 0.777818 0.058 Uiso 1 1 calc R U .
O9 O 0.4539(4) 0.4621(3) 0.4237(3) 0.0433(19) Uani 1 1 d D . .
C9 C 0.5422(8) 0.5842(5) 0.7318(5) 0.059(4) Uani 1 1 d . . .
H9A H 0.501475 0.609868 0.725596 0.071 Uiso 1 1 calc R U .
H9B H 0.576263 0.600554 0.707171 0.071 Uiso 1 1 calc R U .
O10 O -0.0622(4) -0.1608(3) 0.5118(3) 0.0337(16) Uani 1 1 d . . .
C10 C 0.5697(7) 0.5905(5) 0.7942(5) 0.049(3) Uani 1 1 d . . .
O11 O -0.0405(4) -0.2077(3) 0.4135(3) 0.0414(18) Uani 1 1 d . . .
C11 C 0.6357(9) 0.6028(6) 0.8096(7) 0.070(4) Uani 1 1 d . . .
H11 H 0.666088 0.607817 0.780502 0.084 Uiso 1 1 calc R U .
O12 O 0.0756(3) -0.1106(3) 0.4027(3) 0.0304(15) Uani 1 1 d . . .
C12 C 0.6594(9) 0.6081(7) 0.8675(9) 0.087(5) Uani 1 1 d . . .
H12 H 0.705598 0.617305 0.877737 0.104 Uiso 1 1 calc R U .
O13 O 0.1290(4) -0.0440(3) 0.3282(3) 0.0375(17) Uani 1 1 d . . .
C13 C 0.6164(12) 0.6002(6) 0.9098(7) 0.084(6) Uani 1 1 d . . .
H13 H 0.632997 0.603013 0.949317 0.100 Uiso 1 1 calc R U .
O14 O 0.0237(4) 0.0540(3) 0.3521(3) 0.0331(16) Uani 1 1 d . . .
C14 C 0.5504(10) 0.5885(6) 0.8955(6) 0.065(4) Uani 1 1 d . . .
H14 H 0.520494 0.583741 0.924985 0.078 Uiso 1 1 calc R U .
O15 O 0.0276(4) 0.1700(3) 0.3520(3) 0.0407(18) Uani 1 1 d . . .
C15 C 0.5263(8) 0.5835(6) 0.8380(6) 0.061(4) Uani 1 1 d . . .
H15 H 0.479791 0.575152 0.828206 0.073 Uiso 1 1 calc R U .
O16 O -0.0808(3) -0.0146(3) 0.5497(3) 0.0311(15) Uani 1 1 d D . .
C16 C 0.4189(7) 0.2815(5) 0.3368(5) 0.051(3) Uani 1 1 d . . .
H16A H 0.408590 0.239928 0.347710 0.076 Uiso 1 1 calc R U .
H16B H 0.466573 0.284378 0.329327 0.076 Uiso 1 1 calc R U .
H16C H 0.390494 0.292722 0.301846 0.076 Uiso 1 1 calc R U .
O17 O 0.0356(4) -0.0827(3) 0.5378(3) 0.0392(18) Uani 1 1 d D . .
C17 C 0.3405(6) 0.3214(4) 0.4015(4) 0.043(3) Uani 1 1 d . . .
O18 O -0.0341(4) -0.0581(3) 0.4313(3) 0.0352(17) Uani 1 1 d D . .
C18 C 0.2849(7) 0.3038(6) 0.3697(5) 0.050(3) Uani 1 1 d . . .
H18 H 0.287964 0.288911 0.331580 0.060 Uiso 1 1 calc R U .
C19 C 0.2228(7) 0.3071(7) 0.3924(6) 0.066(4) Uani 1 1 d . . .
H19 H 0.183223 0.293701 0.370181 0.080 Uiso 1 1 calc R U .
C20 C 0.2185(7) 0.3299(6) 0.4470(5) 0.059(4) Uani 1 1 d . . .
H20 H 0.175448 0.332874 0.461630 0.071 Uiso 1 1 calc R U .
C21 C 0.2743(6) 0.3484(5) 0.4808(5) 0.046(3) Uani 1 1 d . . .
C22 C 0.3410(6) 0.3436(4) 0.4595(5) 0.043(3) Uani 1 1 d . . .
C23 C 0.2675(6) 0.3726(5) 0.5395(5) 0.044(3) Uani 1 1 d . . .
H23 H 0.223268 0.372676 0.552164 0.053 Uiso 1 1 calc R U .
C24 C 0.2967(7) 0.4181(6) 0.6320(5) 0.056(3) Uani 1 1 d . . .
H24A H 0.316321 0.459060 0.636619 0.067 Uiso 1 1 calc R U .
H24B H 0.318829 0.392470 0.663068 0.067 Uiso 1 1 calc R U .
C25 C 0.2219(7) 0.4220(5) 0.6408(5) 0.050(3) Uani 1 1 d . . .
C26 C 0.1920(6) 0.3801(5) 0.6730(4) 0.048(3) Uani 1 1 d . . .
H26 H 0.217763 0.347097 0.689061 0.058 Uiso 1 1 calc R U .
C27 C 0.1244(7) 0.3850(6) 0.6828(5) 0.061(4) Uani 1 1 d . . .
H27 H 0.104827 0.356192 0.706686 0.073 Uiso 1 1 calc R U .
C28 C 0.0851(9) 0.4314(9) 0.6579(7) 0.082(5) Uani 1 1 d . . .
H28 H 0.038105 0.433817 0.662575 0.099 Uiso 1 1 calc R U .
C29 C 0.1167(11) 0.4742(8) 0.6262(7) 0.091(6) Uani 1 1 d . . .
H29 H 0.091319 0.507331 0.609956 0.109 Uiso 1 1 calc R U .
C30 C 0.1828(9) 0.4696(6) 0.6179(6) 0.070(4) Uani 1 1 d . . .
H30 H 0.203108 0.499720 0.595817 0.084 Uiso 1 1 calc R U .
C31 C 0.6452(7) 0.4762(5) 0.2704(5) 0.056(4) Uani 1 1 d . . .
H31A H 0.694505 0.479161 0.275685 0.084 Uiso 1 1 calc R U .
H31B H 0.625698 0.516854 0.266465 0.084 Uiso 1 1 calc R U .
H31C H 0.631967 0.452810 0.235347 0.084 Uiso 1 1 calc R U .
C32 C 0.6397(8) 0.3878(5) 0.3310(6) 0.064(4) Uani 1 1 d . . .
C33 C 0.6929(8) 0.3578(6) 0.3081(8) 0.089(6) Uani 1 1 d . . .
H33 H 0.719526 0.377658 0.281734 0.106 Uiso 1 1 calc R U .
C34 C 0.7067(10) 0.2980(7) 0.3246(9) 0.109(8) Uani 1 1 d . . .
H34 H 0.742729 0.276904 0.309215 0.131 Uiso 1 1 calc R U .
C35 C 0.6682(8) 0.2698(7) 0.3631(8) 0.089(6) Uani 1 1 d . . .
H35 H 0.678061 0.229221 0.374210 0.107 Uiso 1 1 calc R U .
C36 C 0.6150(7) 0.2999(5) 0.3862(6) 0.059(4) Uani 1 1 d . . .
C37 C -0.1146(6) -0.1840(4) 0.4829(4) 0.034(2) Uani 1 1 d . . .
C38 C 0.5793(7) 0.2670(5) 0.4281(6) 0.056(3) Uani 1 1 d . . .
H38 H 0.594740 0.227064 0.436327 0.067 Uiso 1 1 calc R U .
C39 C 0.4999(6) 0.2430(5) 0.4964(5) 0.042(3) Uani 1 1 d . . .
H39A H 0.450567 0.241080 0.486006 0.050 Uiso 1 1 calc R U .
H39B H 0.507025 0.260267 0.535764 0.050 Uiso 1 1 calc R U .
C40 C 0.5278(6) 0.1789(5) 0.4978(5) 0.044(3) Uani 1 1 d . . .
C41 C 0.5834(7) 0.1626(5) 0.5333(6) 0.062(4) Uani 1 1 d . . .
H41 H 0.603852 0.191204 0.559913 0.075 Uiso 1 1 calc R U .
C42 C 0.6104(8) 0.1042(6) 0.5308(7) 0.074(4) Uani 1 1 d . . .
H42 H 0.649585 0.093389 0.555060 0.089 Uiso 1 1 calc R U .
C43 C 0.5802(9) 0.0632(6) 0.4936(6) 0.068(4) Uani 1 1 d . . .
H43 H 0.598373 0.023603 0.491889 0.082 Uiso 1 1 calc R U .
C44 C 0.5242(9) 0.0782(6) 0.4586(6) 0.069(4) Uani 1 1 d . . .
H44 H 0.503246 0.048991 0.432999 0.083 Uiso 1 1 calc R U .
C45 C 0.4975(7) 0.1366(5) 0.4605(5) 0.053(3) Uani 1 1 d . . .
H45 H 0.458466 0.147158 0.435976 0.063 Uiso 1 1 calc R U .
C46 C 0.5789(16) 0.3799(15) 0.5618(14) 0.080(9) Uiso 0.5 1 d D . P
H46A H 0.572052 0.336733 0.568681 0.120 Uiso 0.5 1 calc R U P
H46B H 0.586332 0.400983 0.598934 0.120 Uiso 0.5 1 calc R U P
H46C H 0.618299 0.385364 0.539682 0.120 Uiso 0.5 1 calc R U P
C47 C 0.3563(9) 0.5264(9) 0.5326(8) 0.030(4) Uiso 0.5 1 d D . P
H47A H 0.332726 0.505867 0.499320 0.045 Uiso 0.5 1 calc R U P
H47B H 0.366910 0.567907 0.521933 0.045 Uiso 0.5 1 calc R U P
H47C H 0.327415 0.526898 0.564785 0.045 Uiso 0.5 1 calc R U P
C48 C 0.3848(12) 0.4759(11) 0.4020(10) 0.047(6) Uiso 0.5 1 d D . P
H48A H 0.382172 0.517796 0.388390 0.071 Uiso 0.5 1 calc R U P
H48B H 0.354932 0.470461 0.433082 0.071 Uiso 0.5 1 calc R U P
H48C H 0.370797 0.448650 0.369873 0.071 Uiso 0.5 1 calc R U P
C49 C -0.0187(7) -0.2524(5) 0.3733(4) 0.049(3) Uani 1 1 d . . .
H49A H -0.030307 -0.292921 0.386421 0.074 Uiso 1 1 calc R U .
H49B H 0.030311 -0.249553 0.371604 0.074 Uiso 1 1 calc R U .
H49C H -0.041360 -0.245093 0.334736 0.074 Uiso 1 1 calc R U .
O50 O -0.1680(8) -0.0739(7) 0.3800(7) 0.047(4) Uiso 0.5 1 d . . P
C50 C -0.1065(6) -0.2121(4) 0.4285(4) 0.036(2) Uani 1 1 d . . .
C51 C -0.1570(6) -0.2379(5) 0.3961(4) 0.046(3) Uani 1 1 d . . .
H51 H -0.148656 -0.256711 0.360547 0.055 Uiso 1 1 calc R U .
C52 C -0.2219(7) -0.2375(6) 0.4141(5) 0.057(3) Uani 1 1 d . . .
H52 H -0.258383 -0.255419 0.391000 0.068 Uiso 1 1 calc R U .
C53 C -0.2325(6) -0.2104(6) 0.4663(5) 0.048(3) Uani 1 1 d . . .
H53 H -0.276799 -0.210215 0.478812 0.058 Uiso 1 1 calc R U .
C54 C -0.1814(6) -0.1839(4) 0.5006(4) 0.034(2) Uani 1 1 d . . .
C55 C 0.6002(7) 0.3581(5) 0.3706(5) 0.050(3) Uani 1 1 d . . .
C56 C -0.1957(5) -0.1568(4) 0.5566(4) 0.035(2) Uani 1 1 d . . .
H56 H -0.239930 -0.162918 0.568070 0.042 Uiso 1 1 calc R U .
C57 C -0.1799(7) -0.1053(7) 0.6453(5) 0.059(4) Uani 1 1 d . . .
H57A H -0.159186 -0.065221 0.653323 0.071 Uiso 1 1 calc R U .
H57B H -0.161480 -0.132918 0.676345 0.071 Uiso 1 1 calc R U .
C58 C -0.2539(6) -0.0994(4) 0.6503(4) 0.039(2) Uani 1 1 d . . .
C59 C -0.2916(7) -0.0527(5) 0.6226(5) 0.049(3) Uani 1 1 d . . .
H59 H -0.270001 -0.025449 0.598506 0.059 Uiso 1 1 calc R U .
C60 C -0.3572(8) -0.0456(7) 0.6292(7) 0.071(4) Uani 1 1 d . . .
H60 H -0.381339 -0.013842 0.609183 0.086 Uiso 1 1 calc R U .
C61 C -0.3906(7) -0.0834(7) 0.6644(6) 0.067(4) Uani 1 1 d . . .
H61 H -0.437370 -0.078324 0.668617 0.080 Uiso 1 1 calc R U .
C62 C -0.3545(7) -0.1283(6) 0.6928(5) 0.058(4) Uani 1 1 d . . .
H62 H -0.376464 -0.154166 0.718017 0.070 Uiso 1 1 calc R U .
C63 C -0.2877(6) -0.1370(4) 0.6861(4) 0.037(2) Uani 1 1 d . . .
H63 H -0.264104 -0.169000 0.706166 0.045 Uiso 1 1 calc R U .
C64 C 0.1399(6) -0.0210(5) 0.2714(4) 0.036(2) Uani 1 1 d . . .
H64A H 0.182067 0.002176 0.273485 0.054 Uiso 1 1 calc R U .
H64B H 0.102147 0.005325 0.257732 0.054 Uiso 1 1 calc R U .
H64C H 0.142829 -0.054794 0.244471 0.054 Uiso 1 1 calc R U .
C65 C 0.1679(5) -0.0904(4) 0.3499(4) 0.030(2) Uani 1 1 d . . .
C66 C 0.2306(6) -0.1054(5) 0.3335(5) 0.049(3) Uani 1 1 d . . .
H66 H 0.250319 -0.082126 0.304861 0.059 Uiso 1 1 calc R U .
C67 C 0.2649(6) -0.1542(6) 0.3585(6) 0.053(3) Uani 1 1 d . . .
H67 H 0.307550 -0.165336 0.346124 0.063 Uiso 1 1 calc R U .
C68 C 0.2381(6) -0.1864(6) 0.4009(6) 0.053(3) Uani 1 1 d . . .
H68 H 0.263117 -0.218840 0.418931 0.064 Uiso 1 1 calc R U .
C69 C 0.1742(6) -0.1724(5) 0.4184(5) 0.043(3) Uani 1 1 d . . .
C70 C 0.1371(5) -0.1255(4) 0.3926(3) 0.0238(19) Uani 1 1 d . . .
C71 C 0.1495(6) -0.2075(5) 0.4666(5) 0.046(3) Uani 1 1 d . . .
H71 H 0.178853 -0.238078 0.482875 0.055 Uiso 1 1 calc R U .
C72 C 0.0831(8) -0.2437(5) 0.5376(5) 0.061(4) Uani 1 1 d . . .
H72A H 0.049590 -0.225868 0.561885 0.073 Uiso 1 1 calc R U .
H72B H 0.126060 -0.248839 0.562115 0.073 Uiso 1 1 calc R U .
C73 C 0.0584(9) -0.3045(6) 0.5157(5) 0.066(4) Uani 1 1 d . . .
C74 C 0.1045(11) -0.3491(6) 0.5028(8) 0.100(7) Uani 1 1 d . . .
H74 H 0.151711 -0.341679 0.508074 0.120 Uiso 1 1 calc R U .
C75 C 0.0797(14) -0.4054(8) 0.4816(9) 0.121(10) Uani 1 1 d . . .
H75 H 0.110602 -0.435018 0.470433 0.145 Uiso 1 1 calc R U .
C76 C 0.0141(14) -0.4178(7) 0.4771(7) 0.105(8) Uani 1 1 d . . .
H76 H -0.001139 -0.456726 0.464777 0.126 Uiso 1 1 calc R U .
C77 C -0.0320(10) -0.3747(8) 0.4901(6) 0.084(5) Uani 1 1 d . . .
H77 H -0.079026 -0.383121 0.485790 0.101 Uiso 1 1 calc R U .
C78 C -0.0082(10) -0.3181(6) 0.5099(5) 0.071(5) Uani 1 1 d . . .
H78 H -0.039914 -0.288448 0.519556 0.085 Uiso 1 1 calc R U .
C79 C 0.0466(7) 0.2329(5) 0.3503(5) 0.053(3) Uani 1 1 d . . .
H79A H 0.071737 0.240159 0.316386 0.079 Uiso 1 1 calc R U .
H79B H 0.075171 0.243031 0.385514 0.079 Uiso 1 1 calc R U .
H79C H 0.005951 0.258073 0.347834 0.079 Uiso 1 1 calc R U .
C80 C -0.0088(6) 0.1453(5) 0.3045(4) 0.042(3) Uani 1 1 d . . .
C81 C -0.0403(7) 0.1767(5) 0.2592(6) 0.057(4) Uani 1 1 d . . .
H81 H -0.035985 0.219376 0.257404 0.068 Uiso 1 1 calc R U .
C82 C -0.0786(8) 0.1459(7) 0.2159(6) 0.067(4) Uani 1 1 d . . .
H82 H -0.100808 0.167531 0.184394 0.080 Uiso 1 1 calc R U .
C83 C -0.0842(7) 0.0855(6) 0.2183(5) 0.056(3) Uani 1 1 d . . .
H83 H -0.111536 0.065215 0.188719 0.067 Uiso 1 1 calc R U .
C84 C -0.0507(6) 0.0509(4) 0.2636(5) 0.038(2) Uani 1 1 d . . .
C85 C -0.0110(5) 0.0812(4) 0.3073(5) 0.037(3) Uani 1 1 d . . .
C86 C -0.0577(5) -0.0140(5) 0.2621(5) 0.038(2) Uani 1 1 d . . .
H86 H -0.088154 -0.030443 0.232427 0.046 Uiso 1 1 calc R U .
C87 C -0.0389(6) -0.1165(5) 0.2805(5) 0.045(3) Uani 1 1 d . . .
H87A H -0.084522 -0.121384 0.260390 0.054 Uiso 1 1 calc R U .
H87B H -0.035613 -0.142284 0.315532 0.054 Uiso 1 1 calc R U .
C88 C 0.0694(7) -0.1669(5) 0.2608(5) 0.048(3) Uani 1 1 d . . .
H88 H 0.073645 -0.180188 0.299911 0.058 Uiso 1 1 calc R U .
C89 C 0.0142(7) -0.1344(5) 0.2411(5) 0.050(3) Uani 1 1 d . . .
C90 C 0.0077(9) -0.1153(6) 0.1835(5) 0.068(4) Uani 1 1 d . . .
H90 H -0.031716 -0.093864 0.169523 0.082 Uiso 1 1 calc R U .
C91 C 0.0567(10) -0.1267(6) 0.1464(6) 0.073(5) Uani 1 1 d . . .
H91 H 0.052138 -0.112335 0.107685 0.087 Uiso 1 1 calc R U .
C92 C 0.1121(9) -0.1593(6) 0.1668(5) 0.067(5) Uani 1 1 d . . .
H92 H 0.145986 -0.167683 0.141410 0.080 Uiso 1 1 calc R U .
C93 C 0.1208(7) -0.1813(6) 0.2245(6) 0.059(4) Uani 1 1 d . . .
H93 H 0.159160 -0.204474 0.238058 0.071 Uiso 1 1 calc R U .
C94 C 0.0982(12) -0.0894(12) 0.5761(11) 0.053(6) Uiso 0.5 1 d D . P
H94A H 0.094494 -0.124953 0.600869 0.080 Uiso 0.5 1 calc R U P
H94B H 0.105191 -0.053297 0.600270 0.080 Uiso 0.5 1 calc R U P
H94C H 0.136523 -0.094578 0.552630 0.080 Uiso 0.5 1 calc R U P
C95 C -0.1504(10) 0.0016(9) 0.5250(9) 0.033(4) Uiso 0.5 1 d D . P
H95A H -0.169183 -0.031729 0.500814 0.050 Uiso 0.5 1 calc R U P
H95B H -0.148472 0.038156 0.501382 0.050 Uiso 0.5 1 calc R U P
H95C H -0.179170 0.008886 0.556524 0.050 Uiso 0.5 1 calc R U P
C96 C -0.1071(15) -0.0606(14) 0.4080(13) 0.070(8) Uiso 0.5 1 d D . P
H96A H -0.121040 -0.020943 0.392382 0.105 Uiso 0.5 1 calc R U P
H96B H -0.135076 -0.071443 0.439257 0.105 Uiso 0.5 1 calc R U P
H96C H -0.112803 -0.090953 0.377231 0.105 Uiso 0.5 1 calc R U P
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
O9 Co1 O9 180.0 3_666 .
O9 Co1 O8 82.7(3) 3_666 .
O9 Co1 O8 97.3(3) . .
O9 Co1 O8 97.3(3) 3_666 3_666
O9 Co1 O8 82.7(3) . 3_666
O8 Co1 O8 180.0 . 3_666
O9 Co1 O7 97.1(3) 3_666 .
O9 Co1 O7 82.9(3) . .
O8 Co1 O7 83.6(3) . .
O8 Co1 O7 96.4(3) 3_666 .
O9 Co1 O7 82.9(3) 3_666 3_666
O9 Co1 O7 97.1(3) . 3_666
O8 Co1 O7 96.4(3) . 3_666
O8 Co1 O7 83.6(3) 3_666 3_666
O7 Co1 O7 180.0 . 3_666
C7 O1 Co4 129.8(6) . 3_666
C7 O1 Co2 124.5(6) . .
Co4 O1 Co2 102.9(3) 3_666 .
C8 N1 C9 119.0(10) . .
C8 N1 Co4 127.5(8) . 3_666
C9 N1 Co4 113.5(7) . 3_666
O3 Co2 O1 161.7(3) . .
O3 Co2 O8 113.5(3) . .
O1 Co2 O8 79.8(3) . .
O3 Co2 N2 87.8(3) . .
O1 Co2 N2 103.2(3) . .
O8 Co2 N2 98.3(3) . .
O3 Co2 O7 77.9(3) . .
O1 Co2 O7 91.6(3) . .
O8 Co2 O7 84.5(3) . .
N2 Co2 O7 165.2(3) . .
O3 Co2 O2 96.1(3) . .
O1 Co2 O2 70.7(3) . .
O8 Co2 O2 150.3(3) . .
N2 Co2 O2 85.1(3) . .
O7 Co2 O2 99.7(3) . .
C2 O2 C1 116.4(9) . .
C2 O2 Co2 113.8(6) . .
C1 O2 Co2 129.7(7) . .
C23 N2 C24 119.3(10) . .
C23 N2 Co2 127.7(7) . .
C24 N2 Co2 112.8(7) . .
C3 C2 O2 127.1(10) . .
C3 C2 C7 121.2(11) . .
O2 C2 C7 111.7(10) . .
O5 Co3 O7 112.5(3) . .
O5 Co3 O3 162.6(3) . .
O7 Co3 O3 79.6(3) . .
O5 Co3 N3 87.6(3) . .
O7 Co3 N3 102.0(3) . .
O3 Co3 N3 102.5(3) . .
O5 Co3 O9 78.4(3) . .
O7 Co3 O9 83.7(3) . .
O3 Co3 O9 91.1(3) . .
N3 Co3 O9 166.0(3) . .
O5 Co3 O4 95.4(3) . .
O7 Co3 O4 151.4(3) . .
O3 Co3 O4 71.9(3) . .
N3 Co3 O4 84.6(3) . .
O9 Co3 O4 96.5(3) . .
C22 O3 Co2 130.7(6) . .
C22 O3 Co3 121.1(6) . .
Co2 O3 Co3 103.1(3) . .
C38 N3 C39 119.9(10) . .
C38 N3 Co3 125.5(8) . .
C39 N3 Co3 114.6(7) . .
C2 C3 C4 120.4(11) . .
O1 Co4 O9 112.9(3) 3_666 .
O1 Co4 O5 160.7(3) 3_666 .
O9 Co4 O5 80.6(3) . .
O1 Co4 N1 87.7(3) 3_666 3_666
O9 Co4 N1 102.4(4) . 3_666
O5 Co4 N1 103.3(3) . 3_666
O1 Co4 O8 78.6(3) 3_666 3_666
O9 Co4 O8 83.7(3) . 3_666
O5 Co4 O8 89.8(3) . 3_666
N1 Co4 O8 166.3(3) 3_666 3_666
O1 Co4 O6 96.2(3) 3_666 .
O9 Co4 O6 150.4(3) . .
O5 Co4 O6 69.9(3) . .
N1 Co4 O6 83.1(4) 3_666 .
O8 Co4 O6 97.7(3) 3_666 .
C17 O4 C16 116.7(8) . .
C17 O4 Co3 114.1(6) . .
C16 O4 Co3 127.4(7) . .
C56 N4 C57 119.9(9) . .
C56 N4 Co6 125.9(7) . .
C57 N4 Co6 114.2(7) . .
C5 C4 C3 119.5(12) . .
O16 Co5 O16 180.0 3_556 .
O16 Co5 O18 96.3(2) 3_556 3_556
O16 Co5 O18 83.7(2) . 3_556
O16 Co5 O18 83.7(2) 3_556 .
O16 Co5 O18 96.3(2) . .
O18 Co5 O18 180.0 3_556 .
O16 Co5 O17 96.7(3) 3_556 .
O16 Co5 O17 83.3(3) . .
O18 Co5 O17 98.0(3) 3_556 .
O18 Co5 O17 82.0(3) . .
O16 Co5 O17 83.3(3) 3_556 3_556
O16 Co5 O17 96.7(3) . 3_556
O18 Co5 O17 82.0(3) 3_556 3_556
O18 Co5 O17 98.0(3) . 3_556
O17 Co5 O17 180.0 . 3_556
C55 O5 Co3 130.1(7) . .
C55 O5 Co4 126.2(6) . .
Co3 O5 Co4 102.6(3) . .
C71 N5 C72 115.5(9) . .
C71 N5 Co7 126.7(7) . .
C72 N5 Co7 117.7(7) . .
C4 C5 C6 121.7(13) . .
O10 Co6 O16 114.8(3) . .
O10 Co6 O14 159.5(3) . 3_556
O16 Co6 O14 79.7(3) . 3_556
O10 Co6 N4 87.6(3) . .
O16 Co6 N4 97.8(3) . .
O14 Co6 N4 105.3(3) 3_556 .
O10 Co6 O17 78.4(3) . .
O16 Co6 O17 83.4(3) . .
O14 Co6 O17 89.6(3) 3_556 .
N4 Co6 O17 165.0(3) . .
O10 Co6 O15 94.7(3) . 3_556
O16 Co6 O15 150.5(3) . 3_556
O14 Co6 O15 71.6(2) 3_556 3_556
N4 Co6 O15 83.5(3) . 3_556
O17 Co6 O15 102.9(3) . 3_556
C32 O6 C31 118.5(9) . .
C32 O6 Co4 113.8(6) . .
C31 O6 Co4 125.8(8) . .
C86 N6 C87 113.7(9) . .
C86 N6 Co8 127.2(7) . .
C87 N6 Co8 118.9(7) . .
C7 C6 C5 118.9(11) . .
C7 C6 C8 122.9(11) . .
C5 C6 C8 118.2(11) . .
O12 Co7 O17 112.6(3) . .
O12 Co7 O10 161.2(3) . .
O17 Co7 O10 79.8(3) . .
O12 Co7 N5 87.2(3) . .
O17 Co7 N5 99.0(3) . .
O10 Co7 N5 105.4(3) . .
O12 Co7 O18 77.2(2) . .
O17 Co7 O18 83.3(3) . .
O10 Co7 O18 90.8(3) . .
N5 Co7 O18 163.8(3) . .
O12 Co7 O11 94.9(2) . .
O17 Co7 O11 151.7(3) . .
O10 Co7 O11 71.9(2) . .
N5 Co7 O11 88.5(3) . .
O18 Co7 O11 97.0(3) . .
C46 O7 Co3 117.2(12) . .
C46 O7 Co1 124.5(13) . .
Co3 O7 Co1 97.8(3) . .
C46 O7 Co2 119.6(12) . .
Co3 O7 Co2 98.5(3) . .
Co1 O7 Co2 93.5(3) . .
O1 C7 C6 124.5(9) . .
O1 C7 C2 117.2(10) . .
C6 C7 C2 118.3(10) . .
O14 Co8 O18 114.6(3) . .
O14 Co8 O12 158.1(3) . .
O18 Co8 O12 79.9(3) . .
O14 Co8 N6 87.5(3) . .
O18 Co8 N6 99.6(3) . .
O12 Co8 N6 106.8(3) . .
O14 Co8 O16 77.2(3) . 3_556
O18 Co8 O16 83.0(3) . 3_556
O12 Co8 O16 89.1(3) . 3_556
N6 Co8 O16 164.0(3) . 3_556
O14 Co8 O13 92.1(3) . .
O18 Co8 O13 151.8(3) . .
O12 Co8 O13 71.9(2) . .
N6 Co8 O13 90.1(3) . .
O16 Co8 O13 94.9(2) 3_556 .
C47 O8 Co2 121.0(9) . .
C47 O8 Co1 121.9(9) . .
Co2 O8 Co1 96.7(3) . .
C47 O8 Co4 119.6(9) . 3_666
Co2 O8 Co4 97.6(3) . 3_666
Co1 O8 Co4 93.8(3) . 3_666
N1 C8 C6 126.6(12) . .
C48 O9 Co4 117.7(10) . .
C48 O9 Co1 122.7(10) . .
Co4 O9 Co1 98.1(3) . .
C48 O9 Co3 120.9(10) . .
Co4 O9 Co3 97.8(3) . .
Co1 O9 Co3 94.0(3) . .
N1 C9 C10 117.0(9) . .
C37 O10 Co6 128.6(6) . .
C37 O10 Co7 118.6(5) . .
Co6 O10 Co7 102.4(3) . .
C11 C10 C15 118.2(12) . .
C11 C10 C9 122.3(12) . .
C15 C10 C9 119.5(13) . .
C50 O11 C49 117.0(8) . .
C50 O11 Co7 112.0(5) . .
C49 O11 Co7 130.5(7) . .
C10 C11 C12 120.8(15) . .
C70 O12 Co7 130.0(6) . .
C70 O12 Co8 123.0(5) . .
Co7 O12 Co8 103.2(3) . .
C13 C12 C11 120.1(17) . .
C65 O13 C64 118.7(8) . .
C65 O13 Co8 113.1(5) . .
C64 O13 Co8 125.2(6) . .
C14 C13 C12 120.2(16) . .
C85 O14 Co8 131.1(6) . .
C85 O14 Co6 122.0(5) . 3_556
Co8 O14 Co6 104.9(3) . 3_556
C13 C14 C15 120.1(15) . .
C80 O15 C79 118.9(8) . .
C80 O15 Co6 113.9(6) . 3_556
C79 O15 Co6 127.1(7) . 3_556
C14 C15 C10 120.5(15) . .
C95 O16 Co6 120.4(9) . .
C95 O16 Co5 118.9(8) . .
Co6 O16 Co5 98.7(3) . .
C95 O16 Co8 122.3(8) . 3_556
Co6 O16 Co8 97.5(3) . 3_556
Co5 O16 Co8 93.2(3) . 3_556
C94 O17 Co7 119.5(11) . .
C94 O17 Co5 124.8(11) . .
Co7 O17 Co5 98.3(3) . .
C94 O17 Co6 117.1(11) . .
Co7 O17 Co6 98.2(3) . .
Co5 O17 Co6 92.9(3) . .
C18 C17 O4 125.9(9) . .
C18 C17 C22 124.0(11) . .
O4 C17 C22 110.1(10) . .
C96 O18 Co8 115.3(12) . .
C96 O18 Co5 122.0(12) . .
Co8 O18 Co5 97.9(3) . .
C96 O18 Co7 122.9(12) . .
Co8 O18 Co7 99.1(3) . .
Co5 O18 Co7 94.5(3) . .
C17 C18 C19 119.8(11) . .
C20 C19 C18 119.9(13) . .
C21 C20 C19 122.0(12) . .
C20 C21 C22 120.0(10) . .
C20 C21 C23 120.3(11) . .
C22 C21 C23 119.8(11) . .
O3 C22 C17 120.3(10) . .
O3 C22 C21 125.4(9) . .
C17 C22 C21 114.3(11) . .
N2 C23 C21 127.1(11) . .
N2 C24 C25 116.1(10) . .
C26 C25 C30 118.2(13) . .
C26 C25 C24 120.9(12) . .
C30 C25 C24 120.9(12) . .
C25 C26 C27 120.8(14) . .
C26 C27 C28 120.7(13) . .
C29 C28 C27 117.6(15) . .
C30 C29 C28 121.2(17) . .
C29 C30 C25 121.4(14) . .
O6 C32 C33 125.7(11) . .
O6 C32 C55 113.8(10) . .
C33 C32 C55 120.4(12) . .
C32 C33 C34 119.0(12) . .
C35 C34 C33 120.1(13) . .
C34 C35 C36 121.0(14) . .
C55 C36 C35 120.2(11) . .
C55 C36 C38 123.1(10) . .
C35 C36 C38 116.7(12) . .
O10 C37 C54 125.5(8) . .
O10 C37 C50 118.8(9) . .
C54 C37 C50 115.8(9) . .
N3 C38 C36 128.5(12) . .
N3 C39 C40 115.1(9) . .
C41 C40 C45 119.2(11) . .
C41 C40 C39 122.1(11) . .
C45 C40 C39 118.7(11) . .
C40 C41 C42 120.6(13) . .
C43 C42 C41 119.4(15) . .
C42 C43 C44 120.8(13) . .
C43 C44 C45 120.0(13) . .
C40 C45 C44 119.9(13) . .
C51 C50 O11 124.8(9) . .
C51 C50 C37 123.3(10) . .
O11 C50 C37 111.9(9) . .
C50 C51 C52 120.1(10) . .
C53 C52 C51 118.7(12) . .
C54 C53 C52 122.3(11) . .
C53 C54 C37 119.8(9) . .
C53 C54 C56 119.7(10) . .
C37 C54 C56 120.5(9) . .
O5 C55 C36 124.8(10) . .
O5 C55 C32 115.8(11) . .
C36 C55 C32 119.3(11) . .
N4 C56 C54 127.7(10) . .
N4 C57 C58 118.4(10) . .
C63 C58 C59 116.6(11) . .
C63 C58 C57 121.7(11) . .
C59 C58 C57 121.5(11) . .
C60 C59 C58 121.6(11) . .
C59 C60 C61 121.4(14) . .
C62 C61 C60 118.0(13) . .
C61 C62 C63 121.6(12) . .
C62 C63 C58 120.7(11) . .
O13 C65 C66 125.5(9) . .
O13 C65 C70 113.8(8) . .
C66 C65 C70 120.7(10) . .
C65 C66 C67 119.9(10) . .
C68 C67 C66 120.4(11) . .
C67 C68 C69 121.0(12) . .
C70 C69 C68 120.2(10) . .
C70 C69 C71 121.7(10) . .
C68 C69 C71 118.1(11) . .
O12 C70 C69 125.7(9) . .
O12 C70 C65 116.6(8) . .
C69 C70 C65 117.7(9) . .
N5 C71 C69 127.5(10) . .
N5 C72 C73 111.3(10) . .
C78 C73 C74 118.3(16) . .
C78 C73 C72 121.5(13) . .
C74 C73 C72 120.2(17) . .
C73 C74 C75 119(2) . .
C76 C75 C74 121.4(17) . .
C75 C76 C77 120.6(19) . .
C76 C77 C78 119(2) . .
C73 C78 C77 122.1(16) . .
C81 C80 O15 125.9(10) . .
C81 C80 C85 122.0(11) . .
O15 C80 C85 112.1(9) . .
C80 C81 C82 119.6(11) . .
C83 C82 C81 120.1(12) . .
C82 C83 C84 122.1(13) . .
C85 C84 C83 118.6(10) . .
C85 C84 C86 122.7(9) . .
C83 C84 C86 118.7(11) . .
O14 C85 C84 124.5(8) . .
O14 C85 C80 118.0(10) . .
C84 C85 C80 117.5(10) . .
N6 C86 C84 126.2(10) . .
N6 C87 C89 107.5(8) . .
C89 C88 C93 121.5(12) . .
C88 C89 C90 119.2(13) . .
C88 C89 C87 121.5(10) . .
C90 C89 C87 119.3(13) . .
C91 C90 C89 122.0(16) . .
C92 C91 C90 118.1(13) . .
C91 C92 C93 122.4(13) . .
C88 C93 C92 116.6(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O9 2.098(7) 3_666
Co1 O9 2.098(7) .
Co1 O8 2.120(7) .
Co1 O8 2.120(7) 3_666
Co1 O7 2.130(7) .
Co1 O7 2.130(7) 3_666
O1 C7 1.335(13) .
O1 Co4 2.001(7) 3_666
O1 Co2 2.046(7) .
N1 C8 1.250(14) .
N1 C9 1.499(14) .
N1 Co4 2.087(9) 3_666
C1 O2 1.428(12) .
Co2 O3 1.981(7) .
Co2 O8 2.055(7) .
Co2 N2 2.077(10) .
Co2 O7 2.154(7) .
Co2 O2 2.374(8) .
O2 C2 1.392(13) .
N2 C23 1.264(15) .
N2 C24 1.509(12) .
C2 C3 1.349(17) .
C2 C7 1.442(14) .
Co3 O5 2.002(7) .
Co3 O7 2.015(7) .
Co3 O3 2.051(7) .
Co3 N3 2.108(9) .
Co3 O9 2.176(7) .
Co3 O4 2.313(8) .
O3 C22 1.294(14) .
N3 C38 1.269(14) .
N3 C39 1.488(12) .
C3 C4 1.401(19) .
Co4 O9 2.028(7) .
Co4 O5 2.057(8) .
Co4 O8 2.149(8) 3_666
Co4 O6 2.396(8) .
O4 C17 1.390(13) .
O4 C16 1.454(11) .
N4 C56 1.233(13) .
N4 C57 1.477(12) .
N4 Co6 2.095(8) .
C4 C5 1.367(17) .
Co5 O16 2.080(6) 3_556
Co5 O16 2.080(6) .
Co5 O18 2.115(7) 3_556
Co5 O18 2.115(7) .
Co5 O17 2.125(7) .
Co5 O17 2.125(7) 3_556
O5 C55 1.347(14) .
N5 C71 1.258(14) .
N5 C72 1.503(12) .
N5 Co7 2.096(9) .
C5 C6 1.411(17) .
Co6 O10 1.986(6) .
Co6 O16 2.025(6) .
Co6 O14 2.044(7) 3_556
Co6 O17 2.171(7) .
Co6 O15 2.330(7) 3_556
O6 C32 1.377(15) .
O6 C31 1.436(12) .
N6 C86 1.279(14) .
N6 C87 1.502(13) .
N6 Co8 2.087(9) .
C6 C7 1.391(16) .
C6 C8 1.475(15) .
Co7 O12 2.012(6) .
Co7 O17 2.022(6) .
Co7 O10 2.082(7) .
Co7 O18 2.161(7) .
Co7 O11 2.294(7) .
O7 C46 1.64(3) .
Co8 O14 1.967(6) .
Co8 O18 2.014(6) .
Co8 O12 2.043(6) .
Co8 O16 2.204(7) 3_556
Co8 O13 2.317(7) .
O8 C47 1.367(19) .
O9 C48 1.45(2) .
C9 C10 1.509(16) .
O10 C37 1.296(12) .
C10 C11 1.36(2) .
C10 C15 1.397(17) .
O11 C50 1.388(13) .
O11 C49 1.452(11) .
C11 C12 1.39(2) .
O12 C70 1.308(11) .
C12 C13 1.36(2) .
O13 C65 1.358(12) .
O13 C64 1.445(10) .
C13 C14 1.35(2) .
O14 C85 1.340(13) .
C14 C15 1.383(19) .
O15 C80 1.378(13) .
O15 C79 1.443(12) .
O16 C95 1.49(2) .
O17 C94 1.47(3) .
C17 C18 1.334(17) .
C17 C22 1.430(14) .
O18 C96 1.51(3) .
C18 C19 1.385(18) .
C19 C20 1.372(17) .
C20 C21 1.365(17) .
C21 C22 1.457(16) .
C21 C23 1.479(14) .
C24 C25 1.520(17) .
C25 C26 1.359(15) .
C25 C30 1.388(19) .
C26 C27 1.384(18) .
C27 C28 1.39(2) .
C28 C29 1.38(2) .
C29 C30 1.35(2) .
C32 C33 1.391(17) .
C32 C55 1.420(14) .
C33 C34 1.40(2) .
C34 C35 1.375(19) .
C35 C36 1.395(16) .
C36 C55 1.364(17) .
C36 C38 1.447(15) .
C37 C54 1.422(15) .
C37 C50 1.428(12) .
C39 C40 1.523(15) .
C40 C41 1.368(18) .
C40 C45 1.377(17) .
C41 C42 1.405(18) .
C42 C43 1.36(2) .
C43 C44 1.36(2) .
C44 C45 1.401(18) .
C50 C51 1.332(16) .
C51 C52 1.390(17) .
C52 C53 1.384(15) .
C53 C54 1.367(15) .
C54 C56 1.479(12) .
C57 C58 1.490(16) .
C58 C63 1.389(14) .
C58 C59 1.400(16) .
C59 C60 1.333(19) .
C60 C61 1.38(2) .
C61 C62 1.36(2) .
C62 C63 1.363(17) .
C65 C66 1.376(15) .
C65 C70 1.434(13) .
C66 C67 1.379(17) .
C67 C68 1.359(17) .
C68 C69 1.401(16) .
C69 C70 1.380(14) .
C69 C71 1.478(15) .
C72 C73 1.51(2) .
C73 C78 1.35(2) .
C73 C74 1.397(19) .
C74 C75 1.41(3) .
C75 C76 1.33(3) .
C76 C77 1.37(2) .
C77 C78 1.40(2) .
C80 C81 1.366(16) .
C80 C85 1.420(13) .
C81 C82 1.39(2) .
C82 C83 1.343(18) .
C83 C84 1.418(15) .
C84 C85 1.402(15) .
C84 C86 1.444(14) .
C87 C89 1.507(17) .
C88 C89 1.358(18) .
C88 C93 1.414(16) .
C89 C90 1.396(16) .
C90 C91 1.38(2) .
C91 C92 1.37(2) .
C92 C93 1.42(2) .
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 0.246 -0.051 0.782 463 140 ' '
2 0.246 0.551 0.282 464 140 ' '
3 0.418 0.671 0.801 15 1 ' '
4 0.418 0.829 0.301 14 1 ' '
5 0.584 0.175 0.697 16 1 ' '
6 0.584 0.325 0.197 16 1 ' '
7 0.754 0.051 0.218 462 140 ' '
8 0.754 0.449 0.718 461 140 ' '
