#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:30:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180265 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/51/7115133.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_7115133
loop_
_publ_author_name
'Harrison, Roger G.'
'Dalley, N. Kent'
'Nazarenko, Alex Y.'
_publ_section_title
;
 Metal-promoted assembly of organic-based cages into a porous material
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1387
_journal_paper_doi               10.1039/b003187i
_journal_year                    2000
_chemical_formula_sum            'C115 H184 Ca4 Co4 N8 O85'
_chemical_formula_weight         3434.74
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.318(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.598(4)
_cell_length_b                   27.575(8)
_cell_length_c                   37.106(8)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.0
_cell_volume                     19014(8)
_computing_cell_refinement       same
_computing_data_collection       'Bruker software'
_computing_data_reduction        same
_computing_molecular_graphics    same
_computing_publication_material  same
_computing_structure_refinement  same
_computing_structure_solution    'SHELXTL PC vers 5.03 (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Bruker P4'
_diffrn_measurement_method       'omega var.speed 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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            9872
_diffrn_reflns_theta_max         20.57
_diffrn_reflns_theta_min         2.08
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.538
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       plate
_exptl_crystal_F_000             7192
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         9463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_restrained_S_obs      1.113
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_obs          0.0889
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1754P)²+156.8998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3184
_refine_ls_wR_factor_obs         0.2501
_reflns_number_observed          6209
_reflns_number_total             9486
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b003187i.txt
_cod_data_source_block           Ca(4)Co(4)1(2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1754P)^2^+156.8998P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1754P)^2^+156.8998P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        19014.3(78)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7115133
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.37703(7) 0.05846(5) 0.30913(4) 0.0410(5) Uani 1 d .
Co2 Co 0.10023(8) 0.06037(5) 0.06372(4) 0.0439(5) Uani 1 d .
Ca1 Ca 0.56125(12) 0.05489(9) 0.34091(7) 0.0573(7) Uani 1 d .
Ca2 Ca 0.16404(13) 0.06968(9) -0.02562(6) 0.0538(7) Uani 1 d .
O90 O 0.5852(5) 0.1225(4) 0.3794(3) 0.098(3) Uani 1 d .
O91 O 0.6104(5) -0.0108(6) 0.3108(5) 0.186(8) Uani 1 d .
O92 O 0.6764(6) 0.0371(5) 0.3716(4) 0.139(5) Uani 1 d .
O93 O 0.5104(8) 0.0217(6) 0.3925(3) 0.175(7) Uani 1 d .
O100 O 0.2639(5) 0.0129(4) -0.0282(3) 0.111(4) Uani 1 d .
O101 O 0.1035(7) 0.1371(4) -0.0560(3) 0.112(4) Uani 1 d .
O102 O 0.2102(6) 0.0738(4) -0.0848(2) 0.097(3) Uani 1 d .
O103 O 0.2492(7) 0.1225(5) 0.0022(4) 0.141(5) Uani 1 d .
C1 C 0.1694(6) -0.2015(4) 0.2080(3) 0.059(3) Uani 1 d .
H1A H 0.2091(6) -0.2135(4) 0.2228(3) 0.089 Uiso 1 calc R
H1B H 0.1716(6) -0.2147(4) 0.1842(3) 0.089 Uiso 1 calc R
H1C H 0.1250(6) -0.2109(4) 0.2184(3) 0.089 Uiso 1 calc R
C2 C 0.1733(6) -0.1466(4) 0.2062(3) 0.047(3) Uani 1 d .
H2A H 0.2186(6) -0.1384(4) 0.1950(3) 0.056 Uiso 1 calc R
C3 C 0.1751(5) -0.1221(4) 0.2435(3) 0.037(3) Uani 1 d .
C4 C 0.1352(5) -0.1396(4) 0.2709(3) 0.043(3) Uani 1 d .
H4A H 0.1106(5) -0.1687(4) 0.2674(3) 0.052 Uiso 1 calc R
C5 C 0.1297(5) -0.1157(4) 0.3038(3) 0.042(3) Uani 1 d .
C6 C 0.1666(6) -0.0711(4) 0.3074(3) 0.044(3) Uani 1 d .
C7 C 0.2092(5) -0.0537(4) 0.2810(3) 0.041(3) Uani 1 d .
C8 C 0.2120(5) -0.0794(4) 0.2495(3) 0.042(3) Uani 1 d .
O1 O 0.2549(4) -0.0616(3) 0.2225(2) 0.049(2) Uani 1 d .
C9 C 0.2199(6) -0.0338(4) 0.1946(3) 0.052(3) Uani 1 d .
H9A H 0.1788(6) -0.0175(4) 0.2043(3) 0.062 Uiso 1 calc R
H9B H 0.2529(6) -0.0091(4) 0.1867(3) 0.062 Uiso 1 calc R
O2 O 0.1966(4) -0.0615(3) 0.1646(2) 0.052(2) Uani 1 d .
C11 C -0.0909(7) -0.1904(4) 0.1628(4) 0.067(4) Uani 1 d .
H11A H -0.0637(7) -0.2011(4) 0.1428(4) 0.101 Uiso 1 d R
H11B H -0.0707(7) -0.2041(4) 0.1847(4) 0.101 Uiso 1 d R
H11C H -0.1400(7) -0.2007(4) 0.1593(4) 0.101 Uiso 1 d R
C12 C -0.0881(5) -0.1359(3) 0.1654(3) 0.040(3) Uani 1 d .
H12A H -0.1119(5) -0.1241(3) 0.1438(3) 0.048 Uiso 1 d R
C13 C -0.0127(5) -0.1154(4) 0.1656(3) 0.042(3) Uani 1 d .
C14 C 0.0444(6) -0.1400(4) 0.1835(3) 0.046(3) Uani 1 d .
H14A H 0.0348(6) -0.1687(4) 0.1955(3) 0.055 Uiso 1 calc R
C15 C 0.1139(5) -0.1230(4) 0.1838(3) 0.040(3) Uani 1 d .
C16 C 0.1272(6) -0.0805(4) 0.1658(3) 0.047(3) Uani 1 d .
C17 C 0.0717(6) -0.0548(4) 0.1466(3) 0.041(3) Uani 1 d .
C18 C 0.0036(5) -0.0729(4) 0.1490(3) 0.039(3) Uani 1 d .
O11 O -0.0523(4) -0.0464(3) 0.1319(2) 0.049(2) Uani 1 d .
C19 C -0.0973(6) -0.0205(4) 0.1552(3) 0.054(3) Uani 1 d .
H19A H -0.0718(6) -0.0156(4) 0.1782(3) 0.065 Uiso 1 calc R
H19B H -0.1078(6) 0.0111(4) 0.1448(3) 0.065 Uiso 1 calc R
O12 O -0.1625(4) -0.0448(3) 0.1610(2) 0.050(2) Uani 1 d .
C21 C 0.1647(6) 0.3128(4) 0.2013(3) 0.061(3) Uani 1 d .
H21A H 0.2076(6) 0.3236(4) 0.2142(3) 0.091 Uiso 1 calc R
H21B H 0.1233(6) 0.3261(4) 0.2124(3) 0.091 Uiso 1 calc R
H21C H 0.1655(6) 0.3235(4) 0.1767(3) 0.091 Uiso 1 calc R
C22 C 0.1610(5) 0.2579(3) 0.2023(3) 0.038(3) Uani 1 d .
H22A H 0.2028(5) 0.2460(3) 0.1897(3) 0.046 Uiso 1 calc R
C23 C 0.1675(5) 0.2374(4) 0.2405(3) 0.041(3) Uani 1 d .
C24 C 0.1365(5) 0.2605(3) 0.2696(3) 0.037(3) Uani 1 d .
H24A H 0.1102(5) 0.2888(3) 0.2655(3) 0.044 Uiso 1 calc R
C25 C 0.1441(5) 0.2420(4) 0.3044(3) 0.040(3) Uani 1 d .
C26 C 0.1816(5) 0.1994(4) 0.3093(3) 0.038(3) Uani 1 d .
C27 C 0.2139(5) 0.1746(4) 0.2818(3) 0.038(3) Uani 1 d .
C28 C 0.2043(5) 0.1938(4) 0.2478(3) 0.039(3) Uani 1 d .
O21 O 0.2336(4) 0.1680(3) 0.2189(2) 0.049(2) Uani 1 d .
C29 C 0.1841(6) 0.1426(4) 0.1955(3) 0.049(3) Uani 1 d .
H29A H 0.2060(6) 0.1124(4) 0.1884(3) 0.059 Uiso 1 calc R
H29B H 0.1418(6) 0.1346(4) 0.2088(3) 0.059 Uiso 1 calc R
O22 O 0.1627(4) 0.1678(3) 0.1649(2) 0.050(2) Uani 1 d .
C31 C -0.1029(6) 0.3205(4) 0.1665(3) 0.057(3) Uani 1 d .
H31A H -0.0785(6) 0.3327(4) 0.1461(3) 0.085 Uiso 1 d R
H31B H -0.1509(6) 0.3333(4) 0.1663(3) 0.085 Uiso 1 d R
H31C H -0.0774(6) 0.3302(4) 0.1883(3) 0.085 Uiso 1 d R
C32 C -0.1046(5) 0.2661(3) 0.1652(3) 0.039(3) Uani 1 d .
H32A H -0.1314(5) 0.2576(3) 0.1435(3) 0.047 Uiso 1 d R
C33 C -0.0321(5) 0.2419(3) 0.1634(3) 0.036(3) Uani 1 d .
C34 C 0.0280(6) 0.2605(4) 0.1817(3) 0.040(3) Uani 1 d .
H34A H 0.0238(6) 0.2897(4) 0.1940(3) 0.048 Uiso 1 calc R
C35 C 0.0948(5) 0.2372(3) 0.1826(3) 0.037(3) Uani 1 d .
C36 C 0.0980(6) 0.1933(4) 0.1647(3) 0.040(3) Uani 1 d .
C37 C 0.0417(5) 0.1737(3) 0.1440(3) 0.039(3) Uani 1 d .
C38 C -0.0246(6) 0.1989(4) 0.1442(3) 0.041(3) Uani 1 d .
O31 O -0.0823(4) 0.1802(2) 0.1241(2) 0.045(2) Uani 1 d .
C39 C -0.1321(6) 0.1525(4) 0.1431(3) 0.049(3) Uani 1 d .
H39A H -0.1073(6) 0.1372(4) 0.1636(3) 0.059 Uiso 1 calc R
H39B H -0.1512(6) 0.1270(4) 0.1275(3) 0.059 Uiso 1 calc R
O32 O -0.1904(4) 0.1808(3) 0.1556(2) 0.047(2) Uani 1 d .
C51 C 0.2513(5) -0.0070(4) 0.2867(3) 0.042(3) Uani 1 d .
H51A H 0.2582(5) 0.0075(4) 0.2632(3) 0.051 Uiso 1 calc R
H51B H 0.2222(5) 0.0152(4) 0.3001(3) 0.051 Uiso 1 calc R
N51 N 0.3219(4) -0.0112(3) 0.3055(2) 0.040(2) Uani 1 d .
C52 C 0.3183(6) -0.0246(4) 0.3436(3) 0.053(3) Uani 1 d .
H52A H 0.3645(6) -0.0374(4) 0.3521(3) 0.063 Uiso 1 calc R
H52B H 0.2826(6) -0.0499(4) 0.3460(3) 0.063 Uiso 1 calc R
C53 C 0.2989(7) 0.0185(5) 0.3665(3) 0.059(3) Uani 1 d .
O51 O 0.2691(6) 0.0111(4) 0.3952(3) 0.102(4) Uani 1 d .
O52 O 0.3171(4) 0.0598(3) 0.3548(2) 0.057(2) Uani 1 d .
C54 C 0.3719(6) -0.0436(4) 0.2880(3) 0.052(3) Uani 1 d .
H54A H 0.3665(6) -0.0399(4) 0.2620(3) 0.062 Uiso 1 calc R
H54B H 0.3610(6) -0.0770(4) 0.2939(3) 0.062 Uiso 1 calc R
C55 C 0.4486(6) -0.0319(5) 0.3003(3) 0.058(3) Uani 1 d .
O53 O 0.4943(5) -0.0645(3) 0.2981(3) 0.078(3) Uani 1 d .
O54 O 0.4615(4) 0.0097(3) 0.3128(2) 0.053(2) Uani 1 d .
C61 C 0.0853(6) -0.0074(4) 0.1268(3) 0.047(3) Uani 1 d .
H61A H 0.0442(6) 0.0137(4) 0.1297(3) 0.056 Uiso 1 calc R
H61B H 0.1267(6) 0.0083(4) 0.1385(3) 0.056 Uiso 1 calc R
N61 N 0.0982(4) -0.0111(3) 0.0879(2) 0.044(2) Uani 1 d .
C62 C 0.1667(6) -0.0337(4) 0.0800(3) 0.054(3) Uani 1 d .
H62A H 0.1616(6) -0.0687(4) 0.0805(3) 0.065 Uiso 1 calc R
H62B H 0.2028(6) -0.0246(4) 0.0984(3) 0.065 Uiso 1 calc R
C63 C 0.1909(7) -0.0180(5) 0.0435(3) 0.061(3) Uani 1 d ..
O61 O 0.2408(6) -0.0393(4) 0.0304(3) 0.110(4) Uani 1 d .
O62 O 0.1598(4) 0.0189(3) 0.0289(2) 0.056(2) Uani 1 d .
C64 C 0.0383(6) -0.0344(4) 0.0673(3) 0.050(3) Uani 1 d .
H64A H 0.0204(6) -0.0614(4) 0.0812(3) 0.060 Uiso 1 calc R
H64B H 0.0558(6) -0.0471(4) 0.0450(3) 0.060 Uiso 1 calc R
C65 C -0.0224(7) 0.0006(5) 0.0589(3) 0.052(3) Uani 1 d .
O63 O -0.0089(4) 0.0449(3) 0.0621(2) 0.059(2) Uani 1 d .
O64 O -0.0822(5) -0.0157(3) 0.0482(2) 0.073(2) Uani 1 d .
C71 C 0.2533(5) 0.1273(4) 0.2888(3) 0.042(3) Uani 1 d .
H71A H 0.2331(5) 0.1121(4) 0.3097(3) 0.050 Uiso 1 calc R
H71B H 0.2433(5) 0.1060(4) 0.2684(3) 0.050 Uiso 1 calc R
N71 N 0.3325(4) 0.1299(3) 0.2951(2) 0.040(2) Uani 1 d .
C72 C 0.3544(6) 0.1607(4) 0.3252(3) 0.052(3) Uani 1 d .
H72A H 0.3204(6) 0.1574(4) 0.3442(3) 0.063 Uiso 1 calc R
H72B H 0.3540(6) 0.1943(4) 0.3174(3) 0.063 Uiso 1 calc R
C73 C 0.4279(6) 0.1474(4) 0.3394(3) 0.053(3) Uani 1 d .
O71 O 0.4531(4) 0.1062(3) 0.3312(2) 0.050(2) Uani 1 d .
O72 O 0.4622(5) 0.1766(3) 0.3597(3) 0.091(3) Uani 1 d .
C74 C 0.3703(6) 0.1427(4) 0.2627(3) 0.046(3) Uani 1 d .
H74A H 0.4167(6) 0.1567(4) 0.2696(3) 0.055 Uiso 1 calc R
H74B H 0.3427(6) 0.1670(4) 0.2492(3) 0.055 Uiso 1 calc R
C75 C 0.3813(5) 0.0994(4) 0.2390(3) 0.043(3) Uani 1 d .
O73 O 0.3771(4) 0.0580(3) 0.2531(2) 0.053(2) Uani 1 d .
O74 O 0.3973(5) 0.1061(3) 0.2069(2) 0.067(2) Uani 1 d .
C81 C 0.0490(5) 0.1267(3) 0.1233(3) 0.039(3) Uani 1 d .
H81A H 0.0808(5) 0.1053(3) 0.1372(3) 0.047 Uiso 1 calc R
H81B H 0.0021(5) 0.1113(3) 0.1213(3) 0.047 Uiso 1 calc R
N81 N 0.0767(4) 0.1316(3) 0.0867(2) 0.040(2) Uani 1 d .
C82 C 0.1474(5) 0.1550(4) 0.0860(3) 0.046(3) Uani 1 d .
H82A H 0.1486(5) 0.1823(4) 0.1026(3) 0.056 Uiso 1 calc R
H82B H 0.1544(5) 0.1676(4) 0.0620(3) 0.056 Uiso 1 calc R
C83 C 0.2080(7) 0.1211(5) 0.0962(3) 0.055(3) Uani 1 d .
O81 O 0.1941(4) 0.0752(3) 0.0941(2) 0.056(2) Uani 1 d .
O82 O 0.2665(5) 0.1378(3) 0.1048(3) 0.078(3) Uani 1 d .
C84 C 0.0247(6) 0.1534(4) 0.0606(3) 0.048(3) Uani 1 d .
H84A H 0.0257(6) 0.1884(4) 0.0629(3) 0.057 Uiso 1 calc R
H84B H -0.0235(6) 0.1423(4) 0.0654(3) 0.057 Uiso 1 calc R
C85 C 0.0435(7) 0.1391(5) 0.0235(3) 0.063(3) Uani 1 d .
O83 O 0.0858(4) 0.1044(3) 0.0187(2) 0.055(2) Uani 1 d .
O84 O 0.0169(6) 0.1641(4) -0.0021(3) 0.104(4) Uani 1 d .
O110 O 0.5000 -0.1434(4) 0.2500 0.076(4) Uani 1 d S
O111 O 0.0000 -0.0418(6) 0.2500 0.140(7) Uani 1 d S
O112 O 0.0000 -0.2446(6) 0.2500 0.124(6) Uani 1 d S
O113 O 0.5714(9) 0.2017(4) 0.3078(4) 0.158(6) Uani 1 d .
O114 O 0.0000 0.1622(7) 0.2500 0.154(7) Uani 1 d S
O115 O 0.0673(15) 0.0812(6) 0.2884(5) 0.293(15) Uani 1 d .
O116 O -0.0770(10) 0.0401(5) 0.2815(7) 0.258(13) Uani 1 d .
O117 O 0.3040(8) 0.2235(5) 0.1320(5) 0.168(6) Uani 1 d .
O118 O 0.1611(11) 0.0769(7) 0.4295(8) 0.268(12) Uani 1 d .
O119 O 0.6666(15) -0.0662(8) 0.3818(8) 0.301(14) Uani 1 d .
O120 O 0.3705(21) 0.0770(14) 0.0436(10) 0.204(14) Uiso 0.50 d P
O121 O 0.3222(22) 0.1190(15) 0.4183(11) 0.222(16) Uiso 0.50 d P
O122 O 0.3577(21) 0.2640(14) 0.0732(10) 0.210(15) Uiso 0.50 d P
O123 O 0.2258(32) 0.1298(21) 0.4821(16) 0.318(26) Uiso 0.50 d P
O124 O 0.0895(17) -0.1756(12) 0.0913(8) 0.196(14) Uiso 0.50 d P
C124 C 0.1271(17) -0.2165(12) 0.1076(8) 0.268(34) Uiso 0.50 d PR
C125 C 0.1992(17) -0.1944(12) 0.1014(8) 0.242(29) Uiso 0.50 d PR
C126 C 0.1032(17) -0.2585(12) 0.0911(8) 0.508(83) Uiso 0.50 d 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'
Ca Ca 0.2262 0.3064 '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
O52 Co1 O54 113.1(3) . .
O52 Co1 O71 92.6(3) . .
O54 Co1 O71 83.3(3) . .
O52 Co1 O73 147.4(3) . .
O54 Co1 O73 91.8(3) . .
O71 Co1 O73 111.7(3) . .
O52 Co1 N51 78.4(3) . .
O54 Co1 N51 77.6(3) . .
O71 Co1 N51 153.4(3) . .
O73 Co1 N51 87.3(3) . .
O52 Co1 N71 88.1(3) . .
O54 Co1 N71 151.5(3) . .
O71 Co1 N71 76.6(3) . .
O73 Co1 N71 77.5(3) . .
N51 Co1 N71 127.3(3) . .
O52 Co1 Ca1 105.7(2) . .
O54 Co1 Ca1 41.1(2) . .
O71 Co1 Ca1 42.2(2) . .
O73 Co1 Ca1 106.9(2) . .
N51 Co1 Ca1 115.9(2) . .
N71 Co1 Ca1 116.8(2) . .
O63 Co2 O83 90.1(3) . .
O63 Co2 O62 114.4(3) . .
O83 Co2 O62 82.8(3) . .
O63 Co2 O81 148.9(3) . .
O83 Co2 O81 113.6(3) . .
O62 Co2 O81 89.3(3) . .
O63 Co2 N61 77.9(3) . .
O83 Co2 N61 149.6(3) . .
O62 Co2 N61 77.1(3) . .
O81 Co2 N61 89.0(3) . .
O63 Co2 N81 89.2(3) . .
O83 Co2 N81 76.6(3) . .
O62 Co2 N81 148.7(3) . .
O81 Co2 N81 77.8(3) . .
N61 Co2 N81 130.3(3) . .
O63 Co2 Ca2 110.4(2) . .
O83 Co2 Ca2 41.2(2) . .
O62 Co2 Ca2 42.1(2) . .
O81 Co2 Ca2 100.7(2) . .
N61 Co2 Ca2 117.5(2) . .
N81 Co2 Ca2 112.1(2) . .
O91 Ca1 O93 105.4(7) . .
O91 Ca1 O90 145.9(4) . .
O93 Ca1 O90 83.6(5) . .
O91 Ca1 O74 87.7(5) . 2_655
O93 Ca1 O74 167.0(5) . 2_655
O90 Ca1 O74 85.8(3) . 2_655
O91 Ca1 O92 73.3(4) . .
O93 Ca1 O92 85.2(5) . .
O90 Ca1 O92 74.8(4) . .
O74 Ca1 O92 99.2(4) 2_655 .
O91 Ca1 O54 72.8(3) . .
O93 Ca1 O54 79.9(4) . .
O90 Ca1 O54 141.2(3) . .
O74 Ca1 O54 104.1(3) 2_655 .
O92 Ca1 O54 137.6(4) . .
O91 Ca1 O71 134.9(4) . .
O93 Ca1 O71 89.4(5) . .
O90 Ca1 O71 76.7(3) . .
O74 Ca1 O71 80.9(3) 2_655 .
O92 Ca1 O71 151.4(4) . .
O54 Ca1 O71 68.2(2) . .
O91 Ca1 Co1 104.6(3) . .
O93 Ca1 Co1 82.4(4) . .
O90 Ca1 Co1 109.3(2) . .
O74 Ca1 Co1 94.1(2) 2_655 .
O92 Ca1 Co1 166.4(4) . .
O54 Ca1 Co1 33.9(2) . .
O71 Ca1 Co1 34.4(2) . .
O64 Ca2 O103 175.5(4) 5 .
O64 Ca2 O102 87.2(4) 5 .
O103 Ca2 O102 96.5(4) . .
O64 Ca2 O101 92.3(4) 5 .
O103 Ca2 O101 91.2(5) . .
O102 Ca2 O101 73.4(3) . .
O64 Ca2 O100 93.7(4) 5 .
O103 Ca2 O100 85.1(5) . .
O102 Ca2 O100 72.0(4) . .
O101 Ca2 O100 144.6(4) . .
O64 Ca2 O83 95.6(3) 5 .
O103 Ca2 O83 82.6(4) . .
O102 Ca2 O83 147.9(3) . .
O101 Ca2 O83 74.5(3) . .
O100 Ca2 O83 139.2(3) . .
O64 Ca2 O62 83.5(3) 5 .
O103 Ca2 O62 92.0(4) . .
O102 Ca2 O62 143.6(3) . .
O101 Ca2 O62 141.9(3) .. .
O100 Ca2 O62 73.5(3) . .
O83 Ca2 O62 68.3(3) . .
O64 Ca2 Co2 93.0(2) 5 .
O103 Ca2 Co2 83.2(3) . .
O102 Ca2 Co2 177.9(3) . .
O101 Ca2 Co2 108.7(2) . .
O100 Ca2 Co2 105.8(3) . .
O83 Ca2 Co2 34.2(2) . .
O62 Ca2 Co2 34.4(2) . .
C15 C2 C1 114.9(9) . .
C15 C2 C3 107.2(8) . .
C1 C2 C3 113.3(9) . .
C4 C3 C8 117.5(9) . .
C4 C3 C2 121.4(9) . .
C8 C3 C2 120.8(9) . .
C3 C4 C5 123.0(10) . .
C4 C5 C6 116.3(10) . .
C4 C5 C12 123.0(9) . 2
C6 C5 C12 120.8(10) . 2
C7 C6 O12 118.3(9) . 2
C7 C6 C5 122.1(10) . .
O12 C6 C5 119.6(10) 2 .
C8 C7 C6 118.1(9) . .
C8 C7 C51 121.3(9) . .
C6 C7 C51 120.6(9) . .
C7 C8 C3 123.0(10) . .
C7 C8 O1 118.2(9) . .
C3 C8 O1 118.7(10) . .
C8 O1 C9 117.1(8) . .
O2 C9 O1 113.8(9) . .
C16 O2 C9 115.7(8) . .
C11 C12 C13 113.8(9) . .
C11 C12 C5 113.7(9) . 2
C13 C12 C5 111.1(8) . 2
C18 C13 C14 116.8(9) . .
C18 C13 C12 122.9(10) . .
C14 C13 C12 120.3(10) . .
C15 C14 C13 122.3(10) . .
C14 C15 C16 118.2(10) . .
C14 C15 C2 121.9(10) . .
C16 C15 C2 119.6(10) . .
C15 C16 O2 121.4(10) . .
C15 C16 C17 121.8(10) . .
O2 C16 C17 116.8(10) . .
C18 C17 C16 116.3(9) . .
C18 C17 C61 121.1(9) . .
C16 C17 C61 122.5(10) . .
C13 C18 C17 124.4(10) . .
C13 C18 O11 118.6(9) . .
C17 C18 O11 117.0(9) . .
C18 O11 C19 115.7(8) . .
O12 C19 O11 112.7(9) . .
C6 O12 C19 117.1(8) 2 .
C21 C22 C35 113.6(9) . .
C21 C22 C23 112.9(9) . .
C35 C22 C23 109.9(8) . .
C24 C23 C28 117.1(9) . .
C24 C23 C22 121.9(9) . .
C28 C23 C22 121.0(9) . .
C25 C24 C23 121.3(9) . .
C26 C25 C24 118.1(9) . .
C26 C25 C32 122.0(9) . 2
C24 C25 C32 119.5(9) . 2
C25 C26 C27 123.7(9) . .
C25 C26 O32 118.6(9) . 2
C27 C26 O32 117.7(9) . 2
C28 C27 C26 116.2(9) . .
C28 C27 C71 122.4(9) . .
C26 C27 C71 121.2(9) . .
C27 C28 C23 123.5(9) . .
C27 C28 O21 117.5(9) . .
C23 C28 O21 119.0(9) . .
C28 O21 C29 116.8(8) . .
O22 C29 O21 114.3(9) . .
C29 O22 C36 118.7(8) . .
C31 C32 C33 115.2(9) . .
C31 C32 C25 115.0(9) . 2
C33 C32 C25 107.3(8) . 2
C34 C33 C38 118.0(9) . .
C34 C33 C32 121.4(9) . .
C38 C33 C32 120.5(9) . .
C33 C34 C35 122.7(9) . .
C36 C35 C34 116.6(9) . .
C36 C35 C22 120.7(9) . .
C34 C35 C22 122.7(9) . .
C37 C36 C35 124.2(10) . .
C37 C36 O22 116.2(9) . .
C35 C36 O22 119.4(9) . .
C36 C37 C38 116.4(9) . .
C36 C37 C81 122.3(9) . .
C38 C37 C81 121.3(9) . .
O31 C38 C33 120.1(9) . .
O31 C38 C37 118.0(9) . .
C33 C38 C37 121.8(9) . .
C38 O31 C39 116.4(8) . .
O31 C39 O32 112.9(8) . .
C26 O32 C39 116.1(8) 2 .
N51 C51 C7 116.5(8) . .
C54 N51 C52 109.3(8) . .
C54 N51 C51 114.1(8) . .
C52 N51 C51 113.9(8) . .
C54 N51 Co1 105.1(6) . .
C52 N51 Co1 101.6(6) . .
C51 N51 Co1 111.7(6) . .
N51 C52 C53 111.6(9) . .
O51 C53 O52 125.2(12) . .
O51 C53 C52 118.8(12) . .
O52 C53 C52 116.0(11) . .
C53 O52 Co1 115.1(8) . .
N51 C54 C55 110.1(9) . .
O53 C55 O54 124.3(11) . .
O53 C55 C54 117.7(11) . .
O54 C55 C54 118.0(11) . .
C55 O54 Co1 115.9(7) . .
C55 O54 Ca1 139.1(7) . .
Co1 O54 Ca1 105.0(3) . .
N61 C61 C17 116.6(8) . .
C62 N61 C64 111.0(8) . .
C62 N61 C61 113.8(8) . .
C64 N61 C61 112.9(8) . .
C62 N61 Co2 105.9(6) . .
C64 N61 Co2 102.0(6) . .
C61 N61 Co2 110.4(6) . .
N61 C62 C63 110.7(9) . .
O61 C63 O62 123.6(12) . .
O61 C63 C62 118.7(12) . .
O62 C63 C62 117.6(10) . .
C63 O62 Co2 114.6(7) . .
C63 O62 Ca2 140.5(7) . .
Co2 O62 Ca2 103.5(3) . .
N61 C64 C65 111.9(9) . .
O64 C65 O63 123.7(12) . .
O64 C65 C64 119.1(11) . .
O63 C65 C64 117.2(11) . .
C65 O63 Co2 113.4(8) . .
C65 O64 Ca2 158.4(9) . 5
N71 C71 C27 117.0(8) . .
C72 N71 C74 111.3(8) . .
C72 N71 C71 113.3(8) . .
C74 N71 C71 112.9(8) . .
C72 N71 Co1 104.7(6) . .
C74 N71 Co1 102.9(6) . .
C71 N71 Co1 110.9(6) . .
N71 C72 C73 110.6(9) . .
O72 C73 O71 122.2(10) . .
O72 C73 C72 119.2(10) . .
O71 C73 C72 118.5(10) . .
C73 O71 Co1 114.2(7) . .
C73 O71 Ca1 141.5(7) . .
Co1 O71 Ca1 103.4(3) . .
N71 C74 C75 111.8(9) . .
O74 C75 O73 123.3(10) . .
O74 C75 C74 118.9(10) . .
O73 C75 C74 117.7(10) . .
C75 O73 Co1 114.4(7) . .
C75 O74 Ca1 135.0(7) . 2_655
N81 C81 C37 115.4(8) . .
C82 N81 C84 112.0(8) . .
C82 N81 C81 113.8(8) . .
C84 N81 C81 113.4(8) . .
C82 N81 Co2 101.3(6) . .
C84 N81 Co2 104.2(6) . .
C81 N81 Co2 111.1(6) . .
N81 C82 C83 112.6(9) . .
O82 C83 O81 124.2(12) . .
O82 C83 C82 119.1(11) . .
O81 C83 C82 116.7(11) . .
C83 O81 Co2 112.7(7) . .
N81 C84 C85 109.2(9) . .
O83 C85 O84 122.6(11) . .
O83 C85 C84 120.3(10) . .
O84 C85 C84 117.0(12) . .
C85 O83 Co2 113.1(7) . .
C85 O83 Ca2 142.2(7) . .
Co2 O83 Ca2 104.6(3) . .
C126 C124 O124 109.3 . .
C126 C124 C125 123.3 . .
O124 C124 C125 92.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O52 2.067(7) .
Co1 O54 2.067(7) .
Co1 O71 2.077(7) .
Co1 O73 2.079(7) .
Co1 N51 2.180(8) .
Co1 N71 2.191(8) .
Co1 Ca1 3.579(3) .
Co2 O63 2.072(8) .
Co2 O83 2.074(8) .
Co2 O62 2.079(7) .
Co2 O81 2.080(8) .
Co2 N61 2.166(9) .
Co2 N81 2.192(8) .
Co2 Ca2 3.575(3) .
Ca1 O91 2.335(12) .
Ca1 O93 2.354(11) .
Ca1 O90 2.380(9) .
Ca1 O74 2.418(8) 2_655
Ca1 O92 2.434(11) .
Ca1 O54 2.435(8) .
Ca1 O71 2.473(7) .
Ca2 O64 2.266(9) 5
Ca2 O103 2.357(10) .
Ca2 O102 2.392(9) .
Ca2 O101 2.428(10) .
Ca2 O100 2.433(10) .
Ca2 O83 2.435(8) .
Ca2 O62 2.464(8) .
C1 C2 1.518(14) .
C2 C15 1.502(14) .
C2 C3 1.539(14) .
C3 C4 1.370(14) .
C3 C8 1.379(14) .
C4 C5 1.394(14) .
C5 C6 1.410(14) .
C5 C12 1.513(14) 2
C6 C7 1.372(15) .
C6 O12 1.386(12) 2
C7 C8 1.368(14) .
C7 C51 1.516(14) .
C8 O1 1.394(12) .
O1 C9 1.425(12) .
C9 O2 1.403(13) .
O2 C16 1.395(12) .
C11 C12 1.505(15) .
C12 C13 1.513(14) .
C12 C5 1.513(14) 2
C13 C18 1.365(14) .
C13 C14 1.403(14) .
C14 C15 1.375(14) .
C15 C16 1.377(15) .
C16 C17 1.421(15) .
C17 C18 1.366(14) .
C17 C61 1.526(14) .
C18 O11 1.400(12) .
O11 C19 1.419(12) .
C19 O12 1.409(13) .
O12 C6 1.386(12) 2
C21 C22 1.516(15) .
C22 C35 1.519(14) .
C22 C23 1.526(14) .
C23 C24 1.396(13) .
C23 C28 1.404(14) .
C24 C25 1.391(14) .
C25 C26 1.373(14) .
C25 C32 1.526(14) 2
C26 C27 1.387(14) .
C26 O32 1.403(12) 2
C27 C28 1.373(14) .
C27 C71 1.515(14) .
C28 O21 1.415(12) .
O21 C29 1.424(12) .
C29 O22 1.377(12) .
O22 C36 1.393(12) .
C31 C32 1.499(14) .
C32 C33 1.508(13) .
C32 C25 1.526(14) 2
C33 C34 1.383(14) .
C33 C38 1.394(14) .
C34 C35 1.398(14) .
C35 C36 1.384(14) .
C36 C37 1.382(14) .
C37 C38 1.417(14) .
C37 C81 1.513(13) .
C38 O31 1.382(12) .
O31 C39 1.410(12) .
C39 O32 1.429(12) .
O32 C26 1.403(12) 2
C51 N51 1.467(12) .
N51 C54 1.460(13) .
N51 C52 1.463(13) .
C52 C53 1.51(2) .
C53 O51 1.237(14) .
C53 O52 1.271(14) .
C54 C55 1.52(2) .
C55 O53 1.242(14) .
C55 O54 1.258(14) .
C61 N61 1.476(13) .
N61 C62 1.459(13) .
N61 C64 1.472(13) .
C62 C63 1.51(2) .
C63 O61 1.216(14) .
C63 O62 1.280(14) .
C64 C65 1.51(2) .
C65 O64 1.248(13) .
C65 O63 1.251(13) .
O64 Ca2 2.266(9) 5
C71 N71 1.483(12) .
N71 C72 1.448(13) .
N71 C74 1.463(13) .
C72 C73 1.49(2) .
C73 O72 1.260(13) .
C73 O71 1.270(13) .
C74 C75 1.502(15) .
C75 O74 1.252(13) .
C75 O73 1.259(12) .
O74 Ca1 2.418(8) 2_655
C81 N81 1.478(12) .
N81 C82 1.466(12) .
N81 C84 1.471(12) .
C82 C83 1.50(2) .
C83 O82 1.213(14) .
C83 O81 1.294(13) .
C84 C85 1.49(2) .
C85 O83 1.257(14) .
C85 O84 1.259(14) .
O124 C124 1.45 .
C124 C126 1.37 .
C124 C125 1.50 .
