#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:56:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180161 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105743.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_7105743
loop_
_publ_author_name
'Tanya Ronson'
'Harriott Nowell'
'Aleema Westcott'
'Michaele Hardie'
_publ_section_title
;
 Bow-tie metallo-cryptophanes from a carboxylate derived cavitand
;
_journal_name_full               Chem.Commun.
_journal_page_first              176
_journal_paper_doi               10.1039/c0cc01284j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C113 H103 Co7 N3 O38'
_chemical_formula_weight         2523.49
_chemical_name_common
;
di(tris(3,5-bis(methyl)benzoate)cyclotricatechylene)-
tetraacetobis(dimethylformamide)oxoheptacobalt(ii) dimethylformamide
clathrate hydrate
;
_chemical_name_systematic
;
di{tris[3,5-bis(methyl)benzoate]cyclotricatechylene}-
tetraacetobis(dimethylformamide)oxoheptacobalt(ii)
dimethylformamide clathrate hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.087(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.811(3)
_cell_length_b                   12.2580(15)
_cell_length_c                   29.620(4)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.67
_cell_volume                     6744.2(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            273527
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.9559
_exptl_absorpt_correction_T_min  0.7780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2590
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.484
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         16788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0805
_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)+(0.1446P)²+13.9334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2191
_refine_ls_wR_factor_ref         0.2401
_reflns_number_gt                12651
_reflns_number_total             16788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC01284J.TXT
_cod_data_source_block           complex4
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6744.2(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7105743
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.07520(5) 0.83407(7) 0.05819(3) 0.0252(2) Uani 1 1 d . A 1
Co2 Co 0.14951(5) 1.08396(7) 0.06210(3) 0.0292(2) Uani 1 1 d . A 1
Co3 Co 0.00830(4) 1.04201(6) 0.10909(3) 0.0222(2) Uani 1 1 d . A 1
Co4 Co 0.0000 1.0000 0.0000 0.0253(3) Uani 1 2 d S . 1
O1 O 0.0651(2) 0.9474(4) 0.33452(15) 0.0349(11) Uani 1 1 d . A 1
O2 O 0.1185(2) 1.1439(4) 0.33306(15) 0.0338(11) Uani 1 1 d . A 1
O3 O 0.4071(3) 1.2324(4) 0.23126(19) 0.0440(13) Uani 1 1 d . A 1
O4 O 0.4596(3) 1.0686(4) 0.19071(17) 0.0373(11) Uani 1 1 d . A 1
O5 O 0.3279(3) 0.5678(4) 0.19484(16) 0.0358(11) Uani 1 1 d . A 1
O6 O 0.2124(3) 0.5356(4) 0.23471(16) 0.0362(11) Uani 1 1 d . A 1
O7 O 0.0685(2) 1.1418(4) 0.15239(15) 0.0359(11) Uani 1 1 d . A 1
O8 O 0.1680(3) 1.1695(4) 0.11911(16) 0.0484(14) Uani 1 1 d . A 1
O9 O 0.2359(3) 0.9906(4) 0.06614(17) 0.0432(13) Uani 1 1 d . A 1
O10 O 0.1867(2) 0.8254(4) 0.07602(15) 0.0356(11) Uani 1 1 d . A 1
O11 O 0.0639(3) 0.7970(4) 0.12507(15) 0.0401(12) Uani 1 1 d . A 1
O12 O -0.0035(2) 0.9244(4) 0.15332(15) 0.0337(11) Uani 1 1 d . A 1
O13 O 0.0625(2) 1.0003(3) 0.06168(13) 0.0233(9) Uani 1 1 d . A 1
O14 O -0.0415(3) 0.8544(4) 0.02988(15) 0.0347(11) Uani 1 1 d . . 1
O15 O 0.0753(3) 0.8760(4) -0.01385(14) 0.0331(11) Uani 1 1 d . . 1
O16 O -0.0840(2) 1.1236(4) 0.08845(14) 0.0346(11) Uani 1 1 d . A 1
O17 O 0.1490(3) 1.1881(4) 0.01020(15) 0.0385(11) Uani 1 1 d . A 1
O18 O 0.0726(3) 0.6635(4) 0.04709(16) 0.0406(12) Uani 1 1 d . A 1
O101 O 0.3661(9) 0.3269(13) 0.3815(4) 0.078(5) Uani 0.50 1 d P B 1
O201 O 0.3624(12) 1.2614(18) 0.1053(8) 0.131(7) Uiso 0.50 1 d P C 1
O202 O 0.3865(17) 1.239(3) 0.0642(12) 0.201(12) Uiso 0.50 1 d P D 2
N1 N 0.1089(5) 0.5047(6) 0.0852(3) 0.063(2) Uani 1 1 d . A 1
N101 N 0.3268(12) 0.456(2) 0.4358(6) 0.096(7) Uani 0.50 1 d P B 1
C1 C 0.3078(3) 0.7733(5) 0.3682(2) 0.0301(15) Uani 1 1 d . A 1
H1A H 0.2840 0.7210 0.3865 0.036 Uiso 1 1 calc R A 1
H1B H 0.3553 0.7916 0.3860 0.036 Uiso 1 1 calc R A 1
C2 C 0.2621(4) 0.8776(6) 0.3612(2) 0.0318(15) Uani 1 1 d . A 1
C3 C 0.1867(4) 0.8656(5) 0.3530(2) 0.0288(14) Uani 1 1 d . A 1
H3 H 0.1669 0.7946 0.3543 0.035 Uiso 1 1 calc R A 1
C4 C 0.1397(3) 0.9539(6) 0.3430(2) 0.0279(14) Uani 1 1 d . A 1
C5 C 0.1686(4) 1.0602(5) 0.3426(2) 0.0284(15) Uani 1 1 d . A 1
C6 C 0.2433(4) 1.0731(6) 0.3523(2) 0.0355(16) Uani 1 1 d . A 1
H6 H 0.2628 1.1447 0.3534 0.043 Uiso 1 1 calc R A 1
C7 C 0.2912(4) 0.9827(6) 0.3607(2) 0.0306(15) Uani 1 1 d . A 1
C8 C 0.3722(4) 1.0072(6) 0.3666(2) 0.0349(16) Uani 1 1 d . A 1
H8A H 0.3818 1.0762 0.3839 0.042 Uiso 1 1 calc R A 1
H8B H 0.3987 0.9483 0.3849 0.042 Uiso 1 1 calc R A 1
C9 C 0.4013(3) 1.0173(6) 0.3216(2) 0.0317(15) Uani 1 1 d . A 1
C10 C 0.3938(4) 1.1188(6) 0.2987(2) 0.0330(15) Uiso 1 1 d . A 1
H10 H 0.3754 1.1790 0.3134 0.040 Uiso 1 1 calc R A 1
C11 C 0.4124(4) 1.1348(5) 0.2551(3) 0.0371(17) Uani 1 1 d . A 1
C12 C 0.4430(3) 1.0455(5) 0.2337(2) 0.0319(15) Uani 1 1 d . A 1
C13 C 0.4530(3) 0.9479(5) 0.2568(2) 0.0318(15) Uani 1 1 d . A 1
H13 H 0.4751 0.8896 0.2431 0.038 Uiso 1 1 calc R A 1
C14 C 0.4318(3) 0.9302(5) 0.3001(2) 0.0306(15) Uani 1 1 d . A 1
C15 C 0.4415(4) 0.8135(5) 0.3210(2) 0.0311(15) Uani 1 1 d . A 1
H15A H 0.4877 0.7827 0.3148 0.037 Uiso 1 1 calc R A 1
H15B H 0.4440 0.8184 0.3546 0.037 Uiso 1 1 calc R A 1
C16 C 0.3808(3) 0.7370(5) 0.3019(2) 0.0285(14) Uani 1 1 d . A 1
C17 C 0.3834(4) 0.6842(5) 0.2591(2) 0.0304(15) Uani 1 1 d . A 1
H17 H 0.4252 0.6937 0.2452 0.036 Uiso 1 1 calc R A 1
C18 C 0.3280(4) 0.6197(5) 0.2369(2) 0.0297(15) Uani 1 1 d . A 1
C19 C 0.2657(4) 0.6014(5) 0.2586(2) 0.0319(16) Uani 1 1 d . A 1
C20 C 0.2637(4) 0.6483(5) 0.3011(2) 0.0294(15) Uiso 1 1 d . A 1
H20 H 0.2237 0.6334 0.3160 0.035 Uiso 1 1 calc R A 1
C21 C 0.3192(4) 0.7174(5) 0.3230(2) 0.0307(15) Uani 1 1 d . A 1
C22 C 0.1454(4) 1.2484(6) 0.3235(2) 0.0329(15) Uani 1 1 d . A 1
H22A H 0.1821 1.2709 0.3496 0.040 Uiso 1 1 calc R A 1
H22B H 0.1055 1.3018 0.3209 0.040 Uiso 1 1 calc R A 1
C23 C 0.1791(3) 1.2522(5) 0.2796(2) 0.0276(14) Uani 1 1 d . A 1
C24 C 0.1413(3) 1.2123(5) 0.2381(2) 0.0247(13) Uani 1 1 d . A 1
H24 H 0.0937 1.1854 0.2368 0.030 Uiso 1 1 calc R A 1
C25 C 0.1744(3) 1.2124(5) 0.1982(2) 0.0275(14) Uani 1 1 d . A 1
C26 C 0.1334(4) 1.1712(5) 0.1533(2) 0.0299(15) Uani 1 1 d . A 1
C27 C 0.2453(4) 1.2482(5) 0.2007(2) 0.0313(15) Uani 1 1 d . A 1
H27 H 0.2676 1.2471 0.1741 0.038 Uiso 1 1 calc R A 1
C29 C 0.2838(3) 1.2856(5) 0.2419(2) 0.0303(15) Uani 1 1 d . A 1
C30 C 0.2496(4) 1.2890(5) 0.2810(2) 0.0328(16) Uani 1 1 d . A 1
H30 H 0.2751 1.3169 0.3088 0.039 Uiso 1 1 calc R A 1
C31 C 0.3623(4) 1.3186(5) 0.2461(3) 0.0400(18) Uani 1 1 d . A 1
H31A H 0.3660 1.3847 0.2275 0.048 Uiso 1 1 calc R A 1
H31B H 0.3806 1.3371 0.2784 0.048 Uiso 1 1 calc R A 1
C32 C 0.4885(4) 0.9798(6) 0.1656(3) 0.0383(17) Uani 1 1 d . A 1
H32A H 0.5285 0.9434 0.1858 0.046 Uiso 1 1 calc R A 1
H32B H 0.5079 1.0102 0.1391 0.046 Uiso 1 1 calc R A 1
C33 C 0.4294(4) 0.8963(6) 0.1490(2) 0.0352(16) Uani 1 1 d . A 1
C34 C 0.3651(4) 0.9309(6) 0.1217(2) 0.0325(15) Uani 1 1 d . A 1
H34 H 0.3594 1.0048 0.1121 0.039 Uiso 1 1 calc R A 1
C35 C 0.3085(4) 0.8538(6) 0.1085(2) 0.0327(16) Uani 1 1 d . A 1
C36 C 0.2384(4) 0.8928(6) 0.0816(2) 0.0341(16) Uani 1 1 d . A 1
C37 C 0.3171(4) 0.7466(6) 0.1239(2) 0.0337(16) Uani 1 1 d . A 1
H37 H 0.2790 0.6960 0.1156 0.040 Uiso 1 1 calc R A 1
C38 C 0.3804(4) 0.7114(5) 0.1515(2) 0.0307(15) Uani 1 1 d . A 1
C39 C 0.4362(4) 0.7858(6) 0.1628(2) 0.0352(16) Uani 1 1 d . A 1
H39 H 0.4800 0.7618 0.1804 0.042 Uiso 1 1 calc R A 1
C40 C 0.3856(4) 0.5930(6) 0.1697(2) 0.0384(17) Uani 1 1 d . A 1
H40A H 0.3839 0.5419 0.1437 0.046 Uiso 1 1 calc R A 1
H40B H 0.4324 0.5829 0.1899 0.046 Uiso 1 1 calc R A 1
C41 C 0.1462(4) 0.5235(6) 0.2528(2) 0.0373(17) Uani 1 1 d . A 1
H41A H 0.1572 0.5009 0.2852 0.045 Uiso 1 1 calc R A 1
H41B H 0.1170 0.4652 0.2358 0.045 Uiso 1 1 calc R A 1
C42 C 0.1027(4) 0.6283(5) 0.2494(2) 0.0337(16) Uani 1 1 d . A 1
C43 C 0.0853(4) 0.6819(5) 0.2068(2) 0.0313(15) Uani 1 1 d . A 1
H43 H 0.0968 0.6478 0.1801 0.038 Uiso 1 1 calc R A 1
C44 C 0.0516(3) 0.7841(5) 0.2031(2) 0.0278(14) Uani 1 1 d . A 1
C45 C 0.0356(3) 0.8392(5) 0.1569(2) 0.0290(15) Uani 1 1 d . A 1
C46 C 0.0340(3) 0.8343(6) 0.2424(2) 0.0284(14) Uani 1 1 d . A 1
H46 H 0.0119 0.9042 0.2400 0.034 Uiso 1 1 calc R A 1
C47 C 0.0487(3) 0.7823(6) 0.2851(2) 0.0310(15) Uani 1 1 d . A 1
C48 C 0.0821(4) 0.6798(5) 0.2883(2) 0.0309(15) Uani 1 1 d . A 1
H48 H 0.0911 0.6440 0.3171 0.037 Uiso 1 1 calc R A 1
C49 C 0.0328(4) 0.8405(6) 0.3285(2) 0.0328(16) Uani 1 1 d . A 1
H49A H -0.0200 0.8476 0.3269 0.039 Uiso 1 1 calc R A 1
H49B H 0.0510 0.7951 0.3555 0.039 Uiso 1 1 calc R A 1
C50 C -0.1043(4) 1.1566(5) 0.0473(2) 0.0312(15) Uani 1 1 d . . 1
C51 C -0.1655(5) 1.2376(8) 0.0380(3) 0.061(3) Uani 1 1 d . E 1
H51A H -0.1823 1.2561 0.0667 0.091 Uiso 1 1 calc R E 1
H51B H -0.2052 1.2053 0.0168 0.091 Uiso 1 1 calc R E 1
H51C H -0.1488 1.3038 0.0244 0.091 Uiso 1 1 calc R E 1
C52 C 0.0974(4) 1.2035(6) -0.0235(2) 0.0343(16) Uani 1 1 d . . 1
C53 C 0.1048(5) 1.2962(8) -0.0563(3) 0.059(2) Uani 1 1 d . F 1
H53A H 0.0613 1.3003 -0.0794 0.089 Uiso 1 1 calc R F 1
H53B H 0.1467 1.2831 -0.0715 0.089 Uiso 1 1 calc R F 1
H53C H 0.1112 1.3651 -0.0394 0.089 Uiso 1 1 calc R F 1
C54 C 0.1140(4) 0.6096(6) 0.0781(3) 0.0454(19) Uani 1 1 d . A 1
H54 H 0.1507 0.6487 0.0972 0.054 Uiso 1 1 calc R A 1
C55 C 0.1590(6) 0.4527(8) 0.1226(4) 0.080(3) Uani 1 1 d . A 1
H55A H 0.1897 0.4004 0.1097 0.120 Uiso 1 1 calc R A 1
H55B H 0.1314 0.4144 0.1432 0.120 Uiso 1 1 calc R A 1
H55C H 0.1891 0.5087 0.1398 0.120 Uiso 1 1 calc R A 1
C56 C 0.0459(9) 0.4381(9) 0.0629(4) 0.116(5) Uani 1 1 d . A 1
H56A H 0.0016 0.4810 0.0615 0.174 Uiso 1 1 calc R A 1
H56B H 0.0420 0.3718 0.0809 0.174 Uiso 1 1 calc R A 1
H56C H 0.0529 0.4180 0.0319 0.174 Uiso 1 1 calc R A 1
C100 C 0.354(2) 0.534(3) 0.4719(9) 0.146(13) Uani 0.50 1 d P B 1
H10D H 0.3138 0.5585 0.4870 0.220 Uiso 0.50 1 calc PR B 1
H10E H 0.3749 0.5969 0.4585 0.220 Uiso 0.50 1 calc PR B 1
H10F H 0.3903 0.4986 0.4943 0.220 Uiso 0.50 1 calc PR B 1
C101 C 0.2562(15) 0.4551(19) 0.4262(9) 0.097(8) Uani 0.50 1 d P B 1
H10A H 0.2360 0.4952 0.4498 0.145 Uiso 0.50 1 calc PR B 1
H10B H 0.2392 0.3795 0.4252 0.145 Uiso 0.50 1 calc PR B 1
H10C H 0.2409 0.4897 0.3964 0.145 Uiso 0.50 1 calc PR B 1
C102 C 0.3653(18) 0.397(3) 0.4021(15) 0.148(15) Uani 0.50 1 d P B 1
H102 H 0.4050 0.4415 0.3973 0.178 Uiso 0.50 1 calc PR B 1
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
O13 Co1 O11 97.98(18) . . ?
O13 Co1 O10 99.11(17) . . ?
O11 Co1 O10 89.87(19) . . ?
O13 Co1 O18 170.78(18) . . ?
O11 Co1 O18 85.9(2) . . ?
O10 Co1 O18 89.22(19) . . ?
O13 Co1 O15 80.50(16) . . ?
O11 Co1 O15 174.16(19) . . ?
O10 Co1 O15 95.93(18) . . ?
O18 Co1 O15 94.80(18) . . ?
O13 Co1 O14 78.07(16) . . ?
O11 Co1 O14 98.04(19) . . ?
O10 Co1 O14 171.89(18) . . ?
O18 Co1 O14 93.13(18) . . ?
O15 Co1 O14 76.15(17) . . ?
O13 Co1 Co4 44.11(10) . . ?
O11 Co1 Co4 127.55(14) . . ?
O10 Co1 Co4 124.47(13) . . ?
O18 Co1 Co4 127.31(13) . . ?
O15 Co1 Co4 47.96(11) . . ?
O14 Co1 Co4 48.58(12) . . ?
O13 Co2 O8 108.8(2) . . ?
O13 Co2 O9 112.43(19) . . ?
O8 Co2 O9 103.0(2) . . ?
O13 Co2 O17 115.68(18) . . ?
O8 Co2 O17 107.3(2) . . ?
O9 Co2 O17 108.7(2) . . ?
O13 Co3 O12 114.52(18) . . ?
O13 Co3 O7 108.63(18) . . ?
O12 Co3 O7 97.6(2) . . ?
O13 Co3 O16 116.08(17) . . ?
O12 Co3 O16 112.4(2) . . ?
O7 Co3 O16 105.40(19) . . ?
O13 Co4 O13 180.0 . 3_575 ?
O13 Co4 O15 97.62(16) . 3_575 ?
O13 Co4 O15 82.38(16) 3_575 3_575 ?
O13 Co4 O15 82.38(16) . . ?
O13 Co4 O15 97.62(16) 3_575 . ?
O15 Co4 O15 180.0(2) 3_575 . ?
O13 Co4 O14 80.14(16) . . ?
O13 Co4 O14 99.86(16) 3_575 . ?
O15 Co4 O14 102.17(18) 3_575 . ?
O15 Co4 O14 77.83(17) . . ?
O13 Co4 O14 99.86(16) . 3_575 ?
O13 Co4 O14 80.14(16) 3_575 3_575 ?
O15 Co4 O14 77.83(17) 3_575 3_575 ?
O15 Co4 O14 102.17(17) . 3_575 ?
O14 Co4 O14 180.0(2) . 3_575 ?
O13 Co4 Co1 45.41(11) . . ?
O13 Co4 Co1 134.59(11) 3_575 . ?
O15 Co4 Co1 131.01(11) 3_575 . ?
O15 Co4 Co1 48.99(11) . . ?
O14 Co4 Co1 49.97(12) . . ?
O14 Co4 Co1 130.03(12) 3_575 . ?
O13 Co4 Co1 134.59(11) . 3_575 ?
O13 Co4 Co1 45.41(11) 3_575 3_575 ?
O15 Co4 Co1 48.99(11) 3_575 3_575 ?
O15 Co4 Co1 131.01(11) . 3_575 ?
O14 Co4 Co1 130.03(12) . 3_575 ?
O14 Co4 Co1 49.97(12) 3_575 3_575 ?
Co1 Co4 Co1 180.0 . 3_575 ?
C4 O1 C49 117.9(5) . . ?
C5 O2 C22 117.0(5) . . ?
C11 O3 C31 118.0(6) . . ?
C12 O4 C32 117.9(5) . . ?
C18 O5 C40 117.9(5) . . ?
C19 O6 C41 117.9(5) . . ?
C26 O7 Co3 129.4(4) . . ?
C26 O8 Co2 129.7(4) . . ?
C36 O9 Co2 123.2(4) . . ?
C36 O10 Co1 136.2(4) . . ?
C45 O11 Co1 137.8(4) . . ?
C45 O12 Co3 121.8(4) . . ?
Co3 O13 Co2 113.55(19) . . ?
Co3 O13 Co4 111.21(19) . . ?
Co2 O13 Co4 112.37(19) . . ?
Co3 O13 Co1 112.21(19) . . ?
Co2 O13 Co1 114.92(19) . . ?
Co4 O13 Co1 90.48(15) . . ?
C52 O14 Co4 137.9(4) 3_575 . ?
C52 O14 Co1 137.8(4) 3_575 . ?
Co4 O14 Co1 81.44(16) . . ?
C50 O15 Co4 138.1(4) 3_575 . ?
C50 O15 Co1 138.8(4) 3_575 . ?
Co4 O15 Co1 83.05(15) . . ?
C50 O16 Co3 123.9(4) . . ?
C52 O17 Co2 126.9(4) . . ?
C54 O18 Co1 113.5(5) . . ?
C54 N1 C55 119.3(8) . . ?
C54 N1 C56 122.4(8) . . ?
C55 N1 C56 117.3(8) . . ?
C101 N101 C100 113(2) . . ?
C101 N101 C102 115(2) . . ?
C100 N101 C102 131(3) . . ?
C2 C1 C21 113.7(5) . . ?
C7 C2 C3 118.6(6) . . ?
C7 C2 C1 123.8(6) . . ?
C3 C2 C1 117.5(6) . . ?
C4 C3 C2 122.7(6) . . ?
O1 C4 C3 125.5(6) . . ?
O1 C4 C5 115.5(6) . . ?
C3 C4 C5 119.0(6) . . ?
O2 C5 C6 125.8(6) . . ?
O2 C5 C4 115.7(6) . . ?
C6 C5 C4 118.5(6) . . ?
C5 C6 C7 122.4(7) . . ?
C2 C7 C6 118.7(6) . . ?
C2 C7 C8 124.1(6) . . ?
C6 C7 C8 117.1(6) . . ?
C9 C8 C7 113.8(5) . . ?
C14 C9 C10 117.7(6) . . ?
C14 C9 C8 124.2(6) . . ?
C10 C9 C8 118.0(6) . . ?
C11 C10 C9 123.0(6) . . ?
O3 C11 C10 125.5(6) . . ?
O3 C11 C12 115.9(7) . . ?
C10 C11 C12 118.5(6) . . ?
C13 C12 O4 126.9(6) . . ?
C13 C12 C11 118.6(7) . . ?
O4 C12 C11 114.5(6) . . ?
C12 C13 C14 123.1(6) . . ?
C9 C14 C13 119.0(6) . . ?
C9 C14 C15 123.1(6) . . ?
C13 C14 C15 117.9(6) . . ?
C16 C15 C14 112.6(5) . . ?
C21 C16 C17 117.3(6) . . ?
C21 C16 C15 123.9(6) . . ?
C17 C16 C15 118.8(6) . . ?
C18 C17 C16 123.3(6) . . ?
C17 C18 O5 125.1(6) . . ?
C17 C18 C19 118.8(6) . . ?
O5 C18 C19 116.1(6) . . ?
C20 C19 O6 125.6(6) . . ?
C20 C19 C18 118.6(6) . . ?
O6 C19 C18 115.8(6) . . ?
C19 C20 C21 122.7(6) . . ?
C20 C21 C16 119.3(6) . . ?
C20 C21 C1 117.9(6) . . ?
C16 C21 C1 122.7(6) . . ?
O2 C22 C23 113.8(5) . . ?
C30 C23 C24 119.0(6) . . ?
C30 C23 C22 120.2(6) . . ?
C24 C23 C22 120.7(6) . . ?
C23 C24 C25 119.9(6) . . ?
C27 C25 C24 119.7(6) . . ?
C27 C25 C26 120.1(6) . . ?
C24 C25 C26 120.1(6) . . ?
O7 C26 O8 125.7(6) . . ?
O7 C26 C25 117.9(6) . . ?
O8 C26 C25 116.5(6) . . ?
C29 C27 C25 120.7(6) . . ?
C27 C29 C30 119.1(6) . . ?
C27 C29 C31 121.6(6) . . ?
C30 C29 C31 119.3(6) . . ?
C23 C30 C29 121.4(6) . . ?
O3 C31 C29 112.5(5) . . ?
O4 C32 C33 110.4(5) . . ?
C34 C33 C39 118.9(6) . . ?
C34 C33 C32 119.7(6) . . ?
C39 C33 C32 121.3(6) . . ?
C33 C34 C35 119.4(6) . . ?
C37 C35 C34 119.4(6) . . ?
C37 C35 C36 121.3(6) . . ?
C34 C35 C36 119.0(6) . . ?
O10 C36 O9 125.3(6) . . ?
O10 C36 C35 116.8(6) . . ?
O9 C36 C35 117.8(6) . . ?
C35 C37 C38 121.7(7) . . ?
C39 C38 C37 118.6(6) . . ?
C39 C38 C40 121.8(6) . . ?
C37 C38 C40 119.6(6) . . ?
C38 C39 C33 121.9(6) . . ?
O5 C40 C38 111.7(5) . . ?
O6 C41 C42 112.2(5) . . ?
C43 C42 C48 117.5(6) . . ?
C43 C42 C41 119.9(6) . . ?
C48 C42 C41 122.5(6) . . ?
C44 C43 C42 121.6(6) . . ?
C46 C44 C43 119.4(6) . . ?
C46 C44 C45 121.0(6) . . ?
C43 C44 C45 119.5(6) . . ?
O11 C45 O12 125.5(6) . . ?
O11 C45 C44 116.4(6) . . ?
O12 C45 C44 118.0(6) . . ?
C44 C46 C47 120.7(6) . . ?
C48 C47 C46 119.2(6) . . ?
C48 C47 C49 120.2(6) . . ?
C46 C47 C49 120.4(6) . . ?
C47 C48 C42 121.4(6) . . ?
O1 C49 C47 112.9(5) . . ?
O15 C50 O16 122.9(6) 3_575 . ?
O15 C50 C51 118.2(6) 3_575 . ?
O16 C50 C51 119.0(6) . . ?
O14 C52 O17 122.8(6) 3_575 . ?
O14 C52 C53 119.1(6) 3_575 . ?
O17 C52 C53 118.1(6) . . ?
O18 C54 N1 124.5(8) . . ?
O101 C102 N101 146(3) . . ?
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
Co1 O13 2.057(4) . ?
Co1 O11 2.076(5) . ?
Co1 O10 2.083(5) . ?
Co1 O18 2.116(5) . ?
Co1 O15 2.195(4) . ?
Co1 O14 2.236(5) . ?
Co1 Co4 2.8878(8) . ?
Co2 O13 1.930(4) . ?
Co2 O8 1.972(5) . ?
Co2 O9 1.976(5) . ?
Co2 O17 1.997(4) . ?
Co3 O13 1.930(4) . ?
Co3 O12 1.984(4) . ?
Co3 O7 1.992(4) . ?
Co3 O16 2.013(4) . ?
Co4 O13 2.010(4) . ?
Co4 O13 2.010(4) 3_575 ?
Co4 O15 2.161(4) 3_575 ?
Co4 O15 2.161(4) . ?
Co4 O14 2.190(5) . ?
Co4 O14 2.190(5) 3_575 ?
Co4 Co1 2.8878(8) 3_575 ?
O1 C4 1.388(8) . ?
O1 C49 1.444(8) . ?
O2 C5 1.390(8) . ?
O2 C22 1.422(8) . ?
O3 C11 1.385(8) . ?
O3 C31 1.462(8) . ?
O4 C12 1.388(8) . ?
O4 C32 1.470(9) . ?
O5 C18 1.399(8) . ?
O5 C40 1.443(9) . ?
O6 C19 1.389(8) . ?
O6 C41 1.440(8) . ?
O7 C26 1.269(8) . ?
O8 C26 1.288(8) . ?
O9 C36 1.281(8) . ?
O10 C36 1.268(8) . ?
O11 C45 1.263(8) . ?
O12 C45 1.272(8) . ?
O14 C52 1.258(8) 3_575 ?
O15 C50 1.269(8) 3_575 ?
O16 C50 1.282(8) . ?
O17 C52 1.292(8) . ?
O18 C54 1.289(9) . ?
O101 C102 1.06(5) . ?
N1 C54 1.308(10) . ?
N1 C55 1.481(12) . ?
N1 C56 1.505(14) . ?
N101 C101 1.31(3) . ?
N101 C100 1.46(3) . ?
N101 C102 1.51(5) . ?
C1 C2 1.536(9) . ?
C1 C21 1.548(9) . ?
C2 C7 1.400(10) . ?
C2 C3 1.409(9) . ?
C3 C4 1.400(9) . ?
C4 C5 1.412(9) . ?
C5 C6 1.399(10) . ?
C6 C7 1.425(10) . ?
C7 C8 1.537(9) . ?
C8 C9 1.520(10) . ?
C9 C14 1.411(10) . ?
C9 C10 1.415(10) . ?
C10 C11 1.403(10) . ?
C11 C12 1.429(10) . ?
C12 C13 1.376(9) . ?
C13 C14 1.419(10) . ?
C14 C15 1.558(9) . ?
C15 C16 1.517(9) . ?
C16 C21 1.422(9) . ?
C16 C17 1.430(9) . ?
C17 C18 1.388(9) . ?
C18 C19 1.440(10) . ?
C19 C20 1.389(9) . ?
C20 C21 1.420(9) . ?
C22 C23 1.535(9) . ?
C23 C30 1.395(9) . ?
C23 C24 1.407(8) . ?
C24 C25 1.421(9) . ?
C25 C27 1.395(9) . ?
C25 C26 1.515(9) . ?
C27 C29 1.394(9) . ?
C29 C30 1.410(10) . ?
C29 C31 1.517(9) . ?
C32 C33 1.535(10) . ?
C33 C34 1.412(9) . ?
C33 C39 1.414(10) . ?
C34 C35 1.431(10) . ?
C35 C37 1.392(10) . ?
C35 C36 1.505(9) . ?
C37 C38 1.401(9) . ?
C38 C39 1.391(10) . ?
C38 C40 1.546(9) . ?
C41 C42 1.518(10) . ?
C42 C43 1.414(9) . ?
C42 C48 1.420(10) . ?
C43 C44 1.400(9) . ?
C44 C46 1.400(9) . ?
C44 C45 1.515(9) . ?
C46 C47 1.406(9) . ?
C47 C48 1.401(10) . ?
C47 C49 1.540(10) . ?
C50 O15 1.269(8) 3_575 ?
C50 C51 1.514(9) . ?
C52 O14 1.258(8) 3_575 ?
C52 C53 1.517(10) . ?
