#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:22:13 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179892 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/88/7018850.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_7018850
loop_
_publ_author_name
'Meally, Seán T'
'McDonald, Cecelia'
'Kealy, Patrick'
'Taylor, Stephanie M.'
'Brechin, Euan K.'
'Jones, Leigh F.'
_publ_section_title
;
 Investigating the solid state hosting abilities of homo- and
 hetero-valent [Co(7)] metallocalix[6]arenes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5610
_journal_page_last               5616
_journal_paper_doi               10.1039/c2dt12229d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C90 H87 Co7 N12 O27'
_chemical_formula_weight         2181.23
_chemical_name_common            (Co7(OH)6(immp-Ph)6)(NO3)2.3MeCN
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.797(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.2767(15)
_cell_length_b                   12.9879(5)
_cell_length_c                   24.4043(9)
_cell_measurement_reflns_used    5670
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.7684
_cell_volume                     9268.5(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega 63.00 95.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 18.6403 179.0000 -120.0000 32
2 omega -50.00 75.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 18.6403 0.0000 -120.0000 125
3 omega 28.00 89.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 18.6403 77.0000 -150.0000 61
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0227771000
_diffrn_orient_matrix_UB_12      -0.0182805000
_diffrn_orient_matrix_UB_13      -0.0035997000
_diffrn_orient_matrix_UB_21      -0.0047011000
_diffrn_orient_matrix_UB_22      0.0179670000
_diffrn_orient_matrix_UB_23      0.0265877000
_diffrn_orient_matrix_UB_31      -0.0068856000
_diffrn_orient_matrix_UB_32      0.0482125000
_diffrn_orient_matrix_UB_33      -0.0112849000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20749
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.7684
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0486P)²+24.4175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                5388
_reflns_number_total             8489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12229d.txt
_cod_data_source_block           sm74a-5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7018850
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.2500 0.2500 0.0000 0.0159(3) Uani 1 2 d S
Co2 Co 0.23950(3) 0.14004(6) 0.11039(3) 0.0184(2) Uani 1 1 d .
Co3 Co 0.15227(3) 0.19304(6) 0.02978(3) 0.0195(2) Uani 1 1 d .
Co4 Co 0.17000(3) 0.39204(6) -0.04356(3) 0.0190(2) Uani 1 1 d .
O1 O 0.21500(14) 0.1335(3) 0.01855(16) 0.0199(10) Uani 1 1 d .
H1 H 0.2179 0.0680 -0.0025 0.024 Uiso 1 1 calc R
O2 O 0.28085(13) 0.2335(3) 0.06999(16) 0.0162(9) Uani 1 1 d .
H2 H 0.2937 0.2959 0.0892 0.019 Uiso 1 1 calc R
O3 O 0.20036(14) 0.3306(3) 0.02532(16) 0.0189(10) Uani 1 1 d .
H3H H 0.2056 0.3752 0.0584 0.023 Uiso 1 1 calc R
O4 O 0.17518(14) 0.1856(3) 0.10930(16) 0.0205(10) Uani 1 1 d .
O5 O 0.09139(15) 0.2324(3) 0.08507(17) 0.0282(11) Uani 1 1 d .
O6 O 0.28717(14) 0.0349(3) 0.09041(16) 0.0193(10) Uani 1 1 d .
O7 O 0.21902(15) -0.0131(3) 0.14808(17) 0.0239(11) Uani 1 1 d .
O8 O 0.12549(14) 0.2735(3) -0.03348(17) 0.0227(10) Uani 1 1 d .
O9 O 0.11192(15) 0.4031(3) -0.11138(17) 0.0264(11) Uani 1 1 d .
O10 O 0.22285(19) 0.4415(4) 0.1209(2) 0.0477(15) Uani 1 1 d .
O11 O 0.29278(18) 0.4429(3) 0.0955(2) 0.0396(13) Uani 1 1 d .
O12 O 0.27811(18) 0.4772(4) 0.17919(19) 0.0392(14) Uani 1 1 d .
O13 O 0.0000 0.5595(8) 0.2500 0.176(8) Uani 1 2 d S
O14 O 0.0080(2) 0.4229(5) 0.2933(2) 0.0615(18) Uani 1 1 d .
N1 N 0.35730(19) -0.0345(4) 0.0223(2) 0.0225(13) Uani 1 1 d .
N2 N 0.25065(18) 0.1911(4) 0.1896(2) 0.0215(12) Uani 1 1 d .
N3 N 0.11211(19) 0.0689(4) 0.0045(2) 0.0241(13) Uani 1 1 d .
N4 N 0.2644(2) 0.4546(4) 0.1324(2) 0.0314(15) Uani 1 1 d .
N5 N 0.0000 0.4702(8) 0.2500 0.046(3) Uani 1 2 d S
N6 N 0.0673(3) -0.1750(9) -0.1145(5) 0.106(4) Uani 1 1 d .
C1 C 0.0442(2) 0.2445(6) 0.0704(3) 0.040(2) Uani 1 1 d .
H1A H 0.0262 0.1991 0.0932 0.060 Uiso 1 1 calc R
H1B H 0.0385 0.2265 0.0317 0.060 Uiso 1 1 calc R
H1C H 0.0352 0.3162 0.0763 0.060 Uiso 1 1 calc R
C2 C 0.1051(2) 0.2502(5) 0.1386(3) 0.0244(15) Uani 1 1 d .
C3 C 0.0780(3) 0.2880(5) 0.1779(3) 0.0314(17) Uani 1 1 d .
H3 H 0.0465 0.3014 0.1696 0.038 Uiso 1 1 calc R
C4 C 0.0975(3) 0.3066(5) 0.2308(3) 0.0367(19) Uani 1 1 d .
H4 H 0.0789 0.3326 0.2586 0.044 Uiso 1 1 calc R
C5 C 0.1430(3) 0.2876(5) 0.2428(3) 0.0343(18) Uani 1 1 d .
H5 H 0.1557 0.3024 0.2785 0.041 Uiso 1 1 calc R
C6 C 0.1710(2) 0.2463(5) 0.2028(3) 0.0244(16) Uani 1 1 d .
C7 C 0.1513(2) 0.2260(5) 0.1493(2) 0.0237(16) Uani 1 1 d .
C8 C 0.2190(2) 0.2285(5) 0.2187(3) 0.0267(16) Uani 1 1 d .
H8 H 0.2281 0.2468 0.2553 0.032 Uiso 1 1 calc R
C9 C 0.2943(2) 0.1804(5) 0.2192(2) 0.0225(15) Uani 1 1 d .
C10 C 0.3009(2) 0.1000(5) 0.2564(3) 0.0294(17) Uani 1 1 d .
H10 H 0.2775 0.0501 0.2605 0.035 Uiso 1 1 calc R
C11 C 0.3410(3) 0.0933(6) 0.2869(3) 0.0356(19) Uani 1 1 d .
H11 H 0.3452 0.0393 0.3129 0.043 Uiso 1 1 calc R
C12 C 0.3761(2) 0.1641(6) 0.2806(3) 0.0329(18) Uani 1 1 d .
H12 H 0.4040 0.1590 0.3018 0.039 Uiso 1 1 calc R
C13 C 0.3689(2) 0.2429(5) 0.2423(3) 0.0316(17) Uani 1 1 d .
H13 H 0.3923 0.2923 0.2376 0.038 Uiso 1 1 calc R
C14 C 0.3287(2) 0.2505(5) 0.2114(3) 0.0274(16) Uani 1 1 d .
H14 H 0.3246 0.3036 0.1848 0.033 Uiso 1 1 calc R
C15 C 0.1046(3) 0.4808(5) -0.1536(3) 0.0309(18) Uani 1 1 d .
H15A H 0.1069 0.4491 -0.1898 0.046 Uiso 1 1 calc R
H15B H 0.1279 0.5348 -0.1487 0.046 Uiso 1 1 calc R
H15C H 0.0742 0.5112 -0.1508 0.046 Uiso 1 1 calc R
C16 C 0.0839(2) 0.3186(5) -0.1141(3) 0.0226(15) Uani 1 1 d .
C17 C 0.0936(2) 0.2486(5) -0.0715(2) 0.0205(15) Uani 1 1 d .
C18 C 0.0694(2) 0.1546(5) -0.0716(3) 0.0254(16) Uani 1 1 d .
C19 C 0.0354(3) 0.1356(6) -0.1130(3) 0.0362(19) Uani 1 1 d .
H19 H 0.0190 0.0725 -0.1134 0.043 Uiso 1 1 calc R
C20 C 0.0259(2) 0.2076(6) -0.1527(3) 0.0340(18) Uani 1 1 d .
H20 H 0.0025 0.1943 -0.1802 0.041 Uiso 1 1 calc R
C21 C 0.0501(2) 0.3008(5) -0.1537(3) 0.0262(16) Uani 1 1 d .
H21 H 0.0431 0.3507 -0.1813 0.031 Uiso 1 1 calc R
C22 C 0.0805(2) 0.0713(5) -0.0345(3) 0.0292(17) Uani 1 1 d .
H22 H 0.0624 0.0108 -0.0392 0.035 Uiso 1 1 calc R
C23 C 0.1177(3) -0.0299(5) 0.0321(3) 0.0268(17) Uani 1 1 d .
C24 C 0.0845(3) -0.0654(6) 0.0647(3) 0.043(2) Uani 1 1 d .
H24 H 0.0581 -0.0253 0.0708 0.052 Uiso 1 1 calc R
C25 C 0.0906(3) -0.1639(6) 0.0892(4) 0.058(3) Uani 1 1 d .
H25 H 0.0679 -0.1903 0.1119 0.070 Uiso 1 1 calc R
C26 C 0.1283(3) -0.2207(5) 0.0805(3) 0.041(2) Uani 1 1 d .
H26 H 0.1317 -0.2870 0.0966 0.049 Uiso 1 1 calc R
C27 C 0.1615(3) -0.1833(5) 0.0486(3) 0.0315(18) Uani 1 1 d .
H27 H 0.1881 -0.2232 0.0431 0.038 Uiso 1 1 calc R
C28 C 0.1566(3) -0.0864(5) 0.0241(3) 0.0306(18) Uani 1 1 d .
H28 H 0.1798 -0.0599 0.0021 0.037 Uiso 1 1 calc R
C29 C 0.1818(2) -0.0342(5) 0.1835(3) 0.0316(17) Uani 1 1 d .
H29A H 0.1613 -0.0855 0.1661 0.047 Uiso 1 1 calc R
H29B H 0.1648 0.0295 0.1895 0.047 Uiso 1 1 calc R
H29C H 0.1942 -0.0607 0.2188 0.047 Uiso 1 1 calc R
C30 C 0.2458(2) -0.0945(5) 0.1336(3) 0.0221(15) Uani 1 1 d .
C31 C 0.2816(2) -0.0648(4) 0.1012(2) 0.0209(16) Uani 1 1 d .
C32 C 0.3105(2) -0.1410(5) 0.0806(3) 0.0248(16) Uani 1 1 d .
C33 C 0.3021(3) -0.2450(5) 0.0960(3) 0.0307(18) Uani 1 1 d .
H33 H 0.3217 -0.2977 0.0837 0.037 Uiso 1 1 calc R
C34 C 0.2670(3) -0.2713(5) 0.1276(3) 0.0323(18) Uani 1 1 d .
H34 H 0.2620 -0.3415 0.1365 0.039 Uiso 1 1 calc R
C35 C 0.2382(2) -0.1959(4) 0.1472(3) 0.0247(16) Uani 1 1 d .
H35 H 0.2138 -0.2140 0.1695 0.030 Uiso 1 1 calc R
C36 C 0.3469(2) -0.1204(5) 0.0444(3) 0.0268(16) Uani 1 1 d .
H36 H 0.3656 -0.1776 0.0359 0.032 Uiso 1 1 calc R
C37 C 0.3946(2) -0.0376(4) -0.0138(3) 0.0205(15) Uani 1 1 d .
C38 C 0.3888(2) 0.0036(5) -0.0663(3) 0.0255(16) Uani 1 1 d .
H38 H 0.3613 0.0386 -0.0768 0.031 Uiso 1 1 calc R
C39 C 0.4226(2) -0.0057(5) -0.1030(3) 0.0250(16) Uani 1 1 d .
H39 H 0.4178 0.0208 -0.1391 0.030 Uiso 1 1 calc R
C40 C 0.4635(3) -0.0533(5) -0.0880(3) 0.0376(19) Uani 1 1 d .
H40 H 0.4870 -0.0589 -0.1134 0.045 Uiso 1 1 calc R
C41 C 0.4701(3) -0.0929(6) -0.0353(3) 0.045(2) Uani 1 1 d .
H41 H 0.4981 -0.1256 -0.0247 0.054 Uiso 1 1 calc R
C42 C 0.4359(3) -0.0850(5) 0.0018(3) 0.0363(19) Uani 1 1 d .
H42 H 0.4407 -0.1118 0.0379 0.044 Uiso 1 1 calc R
C43 C 0.1169(3) -0.0525(7) -0.1712(4) 0.074(3) Uani 1 1 d .
H43A H 0.1274 -0.0905 -0.2030 0.111 Uiso 1 1 calc R
H43B H 0.1434 -0.0278 -0.1489 0.111 Uiso 1 1 calc R
H43C H 0.0983 0.0063 -0.1839 0.111 Uiso 1 1 calc R
C44 C 0.0895(4) -0.1207(9) -0.1382(5) 0.072(3) Uani 1 1 d .
N7 N 0.0000 0.1509(12) 0.2500 0.117(5) Uiso 1 2 d SD
C51 C 0.0175(7) 0.0842(13) 0.2285(9) 0.093(8) Uiso 0.50 1 d PD
C52 C 0.0420(6) 0.0007(12) 0.2076(7) 0.067(6) Uiso 0.50 1 d PD
H52A H 0.0738 0.0036 0.2221 0.100 Uiso 0.50 1 calc PR
H52B H 0.0412 0.0046 0.1675 0.100 Uiso 0.50 1 calc PR
H52C H 0.0281 -0.0641 0.2188 0.100 Uiso 0.50 1 calc PR
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
O1 Co1 O1 180.0(3) 7 .
O1 Co1 O2 93.76(16) 7 .
O1 Co1 O2 86.24(16) . .
O1 Co1 O2 86.24(16) 7 7
O1 Co1 O2 93.76(16) . 7
O2 Co1 O2 180.0(3) . 7
O1 Co1 O3 86.08(17) 7 7
O1 Co1 O3 93.92(17) . 7
O2 Co1 O3 83.92(16) . 7
O2 Co1 O3 96.08(16) 7 7
O1 Co1 O3 93.92(17) 7 .
O1 Co1 O3 86.08(17) . .
O2 Co1 O3 96.08(16) . .
O2 Co1 O3 83.92(16) 7 .
O3 Co1 O3 180.0(3) 7 .
O4 Co2 O2 114.20(16) . .
O4 Co2 O6 150.01(17) . .
O2 Co2 O6 81.41(16) . .
O4 Co2 N2 91.35(19) . .
O2 Co2 N2 101.26(18) . .
O6 Co2 N2 111.32(19) . .
O4 Co2 O7 89.86(16) . .
O2 Co2 O7 154.33(16) . .
O6 Co2 O7 73.02(16) . .
N2 Co2 O7 86.25(18) . .
O4 Co2 O1 75.41(16) . .
O2 Co2 O1 73.33(14) . .
O6 Co2 O1 85.83(15) . .
N2 Co2 O1 161.39(17) . .
O7 Co2 O1 106.39(14) . .
O8 Co3 O1 114.89(17) . .
O8 Co3 O4 150.09(17) . .
O1 Co3 O4 81.45(16) . .
O8 Co3 N3 88.94(18) . .
O1 Co3 N3 99.66(19) . .
O4 Co3 N3 113.90(19) . .
O8 Co3 O3 76.86(15) . .
O1 Co3 O3 74.12(15) . .
O4 Co3 O3 84.64(16) . .
N3 Co3 O3 159.75(18) . .
O8 Co3 O5 92.86(17) . .
O1 Co3 O5 151.89(15) . .
O4 Co3 O5 71.59(16) . .
N3 Co3 O5 84.54(19) . .
O3 Co3 O5 110.19(15) . .
O6 Co4 O3 113.79(17) 7 .
O6 Co4 O8 149.07(17) 7 .
O3 Co4 O8 81.93(16) . .
O6 Co4 N1 88.85(19) 7 7
O3 Co4 N1 107.48(18) . 7
O8 Co4 N1 112.5(2) . 7
O6 Co4 O2 75.77(15) 7 7
O3 Co4 O2 72.34(15) . 7
O8 Co4 O2 84.86(16) . 7
N1 Co4 O2 162.53(19) 7 7
O6 Co4 O9 91.22(16) 7 .
O3 Co4 O9 153.25(16) . .
O8 Co4 O9 71.46(15) . .
N1 Co4 O9 81.17(18) 7 .
O2 Co4 O9 106.98(15) 7 .
Co1 O1 Co3 103.43(17) . .
Co1 O1 Co2 93.22(15) . .
Co3 O1 Co2 95.45(17) . .
Co1 O1 H1 119.8 . .
Co3 O1 H1 119.8 . .
Co2 O1 H1 119.8 . .
Co1 O2 Co2 103.74(18) . .
Co1 O2 Co4 95.99(16) . 7
Co2 O2 Co4 96.30(15) . 7
Co1 O2 H2 118.8 . .
Co2 O2 H2 118.8 . .
Co4 O2 H2 118.8 7 .
Co1 O3 Co4 104.85(19) . .
Co1 O3 Co3 93.86(15) . .
Co4 O3 Co3 95.82(16) . .
Co1 O3 H3H 119.1 . .
Co4 O3 H3H 119.1 . .
Co3 O3 H3H 119.1 . .
C7 O4 Co2 129.9(4) . .
C7 O4 Co3 121.4(4) . .
Co2 O4 Co3 107.37(19) . .
C2 O5 C1 117.3(5) . .
C2 O5 Co3 113.0(4) . .
C1 O5 Co3 129.6(4) . .
C31 O6 Co4 131.7(4) . 7
C31 O6 Co2 121.0(4) . .
Co4 O6 Co2 106.19(17) 7 .
C30 O7 C29 117.6(5) . .
C30 O7 Co2 113.8(4) . .
C29 O7 Co2 128.6(4) . .
C17 O8 Co3 130.7(4) . .
C17 O8 Co4 122.2(4) . .
Co3 O8 Co4 105.05(18) . .
C16 O9 C15 117.1(5) . .
C16 O9 Co4 113.7(3) . .
C15 O9 Co4 128.8(4) . .
C36 N1 C37 115.8(5) . .
C36 N1 Co4 124.4(5) . 7
C37 N1 Co4 119.3(4) . 7
C8 N2 C9 113.7(5) . .
C8 N2 Co2 123.7(5) . .
C9 N2 Co2 122.4(4) . .
C22 N3 C23 114.9(6) . .
C22 N3 Co3 125.1(5) . .
C23 N3 Co3 120.0(4) . .
O12 N4 O10 120.9(7) . .
O12 N4 O11 119.6(6) . .
O10 N4 O11 119.5(6) . .
O13 N5 O14 119.9(5) . .
O13 N5 O14 119.9(5) . 2
O14 N5 O14 120.3(10) . 2
O5 C1 H1A 109.5 . .
O5 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O5 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 O5 125.2(6) . .
C3 C2 C7 122.7(6) . .
O5 C2 C7 112.1(6) . .
C2 C3 C4 118.8(7) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 120.7(7) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 120.8(6) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C5 C6 C7 118.6(6) . .
C5 C6 C8 117.4(6) . .
C7 C6 C8 123.9(6) . .
O4 C7 C2 119.2(6) . .
O4 C7 C6 122.5(6) . .
C2 C7 C6 118.3(6) . .
N2 C8 C6 128.4(6) . .
N2 C8 H8 115.8 . .
C6 C8 H8 115.8 . .
C14 C9 C10 120.6(6) . .
C14 C9 N2 120.2(6) . .
C10 C9 N2 119.2(6) . .
C11 C10 C9 119.4(7) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C10 C11 C12 121.3(7) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C11 C12 C13 118.1(7) . .
C11 C12 H12 120.9 . .
C13 C12 H12 120.9 . .
C14 C13 C12 121.2(7) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C13 C14 C9 119.3(7) . .
C13 C14 H14 120.3 . .
C9 C14 H14 120.3 . .
O9 C15 H15A 109.5 . .
O9 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O9 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C16 O9 125.5(6) . .
C21 C16 C17 121.8(6) . .
O9 C16 C17 112.6(5) . .
O8 C17 C16 118.1(6) . .
O8 C17 C18 123.3(6) . .
C16 C17 C18 118.6(6) . .
C19 C18 C17 119.3(6) . .
C19 C18 C22 116.7(6) . .
C17 C18 C22 123.6(6) . .
C20 C19 C18 120.2(7) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C19 C20 C21 121.1(6) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C16 C21 C20 118.9(6) . .
C16 C21 H21 120.6 . .
C20 C21 H21 120.6 . .
N3 C22 C18 127.7(6) . .
N3 C22 H22 116.2 . .
C18 C22 H22 116.2 . .
C24 C23 C28 121.2(6) . .
C24 C23 N3 120.1(7) . .
C28 C23 N3 118.6(7) . .
C23 C24 C25 118.3(8) . .
C23 C24 H24 120.9 . .
C25 C24 H24 120.9 . .
C26 C25 C24 120.7(8) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C25 C26 C27 120.4(7) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C26 C27 C28 120.2(7) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C23 C28 C27 119.2(7) . .
C23 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
O7 C29 H29A 109.5 . .
O7 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O7 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O7 C30 C35 125.1(6) . .
O7 C30 C31 112.7(5) . .
C35 C30 C31 122.2(6) . .
O6 C31 C30 118.7(6) . .
O6 C31 C32 122.1(6) . .
C30 C31 C32 119.2(6) . .
C31 C32 C33 117.2(6) . .
C31 C32 C36 124.2(6) . .
C33 C32 C36 118.7(6) . .
C34 C33 C32 122.2(6) . .
C34 C33 H33 118.9 . .
C32 C33 H33 118.9 . .
C33 C34 C35 120.4(6) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C30 C35 C34 118.9(7) . .
C30 C35 H35 120.5 . .
C34 C35 H35 120.5 . .
N1 C36 C32 128.0(6) . .
N1 C36 H36 116.0 . .
C32 C36 H36 116.0 . .
C38 C37 C42 119.1(7) . .
C38 C37 N1 119.5(6) . .
C42 C37 N1 121.3(6) . .
C39 C38 C37 120.6(6) . .
C39 C38 H38 119.7 . .
C37 C38 H38 119.7 . .
C38 C39 C40 120.6(6) . .
C38 C39 H39 119.7 . .
C40 C39 H39 119.7 . .
C39 C40 C41 119.3(7) . .
C39 C40 H40 120.3 . .
C41 C40 H40 120.3 . .
C42 C41 C40 120.5(7) . .
C42 C41 H41 119.8 . .
C40 C41 H41 119.8 . .
C41 C42 C37 119.8(7) . .
C41 C42 H42 120.1 . .
C37 C42 H42 120.1 . .
C44 C43 H43A 109.5 . .
C44 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C44 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N6 C44 C43 177.2(13) . .
C51 N7 C51 82(3) . 2
N7 C51 C52 173(2) . .
N7 C51 C51 49.1(13) . 2
C52 C51 C51 129.0(13) . 2
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.895(4) 7
Co1 O1 1.895(4) .
Co1 O2 1.905(4) .
Co1 O2 1.905(4) 7
Co1 O3 1.917(4) 7
Co1 O3 1.917(4) .
Co2 O4 1.973(4) .
Co2 O2 2.007(4) .
Co2 O6 2.029(4) .
Co2 N2 2.055(5) .
Co2 O7 2.284(4) .
Co2 O1 2.321(4) .
Co3 O8 1.993(4) .
Co3 O1 2.023(4) .
Co3 O4 2.024(4) .
Co3 N3 2.072(5) .
Co3 O3 2.280(4) .
Co3 O5 2.344(5) .
Co4 O6 1.980(4) 7
Co4 O3 2.027(4) .
Co4 O8 2.040(4) .
Co4 N1 2.090(5) 7
Co4 O2 2.289(4) 7
Co4 O9 2.319(4) .
O1 H1 1.0000 .
O2 Co4 2.289(4) 7
O2 H2 1.0000 .
O3 H3H 1.0000 .
O4 C7 1.337(7) .
O5 C2 1.369(7) .
O5 C1 1.419(7) .
O6 C31 1.333(7) .
O6 Co4 1.980(4) 7
O7 C30 1.372(7) .
O7 C29 1.448(8) .
O8 C17 1.324(7) .
O9 C16 1.369(7) .
O9 C15 1.452(7) .
O10 N4 1.245(7) .
O11 N4 1.264(7) .
O12 N4 1.228(7) .
O13 N5 1.160(12) .
O14 N5 1.234(7) .
N1 C36 1.283(8) .
N1 C37 1.437(8) .
N1 Co4 2.090(5) 7
N2 C8 1.290(8) .
N2 C9 1.445(8) .
N3 C22 1.296(8) .
N3 C23 1.454(8) .
N5 O14 1.234(7) 2
N6 C44 1.135(14) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.365(9) .
C2 C7 1.399(9) .
C3 C4 1.408(9) .
C3 H3 0.9500 .
C4 C5 1.372(10) .
C4 H4 0.9500 .
C5 C6 1.413(9) .
C5 H5 0.9500 .
C6 C7 1.425(8) .
C6 C8 1.458(9) .
C8 H8 0.9500 .
C9 C14 1.377(9) .
C9 C10 1.391(9) .
C10 C11 1.363(9) .
C10 H10 0.9500 .
C11 C12 1.391(9) .
C11 H11 0.9500 .
C12 C13 1.395(9) .
C12 H12 0.9500 .
C13 C14 1.369(9) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C21 1.368(8) .
C16 C17 1.401(8) .
C17 C18 1.410(8) .
C18 C19 1.407(9) .
C18 C22 1.437(9) .
C19 C20 1.365(9) .
C19 H19 0.9500 .
C20 C21 1.404(9) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.364(10) .
C23 C28 1.378(9) .
C24 C25 1.420(10) .
C24 H24 0.9500 .
C25 C26 1.355(11) .
C25 H25 0.9500 .
C26 C27 1.364(10) .
C26 H26 0.9500 .
C27 C28 1.398(9) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C35 1.378(8) .
C30 C31 1.400(9) .
C31 C32 1.410(9) .
C32 C33 1.427(8) .
C32 C36 1.442(9) .
C33 C34 1.359(10) .
C33 H33 0.9500 .
C34 C35 1.390(9) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.390(9) .
C37 C42 1.395(9) .
C38 C39 1.372(9) .
C38 H38 0.9500 .
C39 C40 1.381(9) .
C39 H39 0.9500 .
C40 C41 1.388(10) .
C40 H40 0.9500 .
C41 C42 1.386(10) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.464(14) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
N7 C51 1.147(9) .
N7 C51 1.147(9) 2
C51 C52 1.410(9) .
C51 C51 1.50(4) 2
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
