#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:17:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179783 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/79/7007941.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_7007941
loop_
_publ_author_name
'Fontecha, Julia Barreira'
'Goetz, Sandrine'
'McKee, Vickie'
_publ_section_title
;
 Dinuclear complexes of a pseudocalixarene macrocycle: structural
 consequences of intramolecular hydrogen bonding.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              923
_journal_page_last               929
_journal_paper_doi               10.1039/b413639j
_journal_year                    2005
_chemical_formula_sum            'C64 H104 Cl2 Co2 N4 O21'
_chemical_formula_weight         1454.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.9433(17)
_cell_length_b                   13.7494(8)
_cell_length_c                   18.8620(11)
_cell_measurement_reflns_used    4466
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.28
_cell_volume                     7246.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67304
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.746807
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.420
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6669
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0992
_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)+(0.1274P)²+43.0433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2476
_refine_ls_wR_factor_ref         0.2786
_reflns_number_gt                4477
_reflns_number_total             6669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b413639j.txt
_cod_data_source_block           test_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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_sg_symbol_H-M      Pnma
_cod_database_code               7007941
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.06986(3) 0.09682(6) 0.27338(4) 0.0225(3) Uani 1 1 d . . .
O1 O 0.01786(13) 0.1629(3) 0.2180(2) 0.0241(9) Uani 1 1 d . . .
C1 C -0.02306(19) 0.1207(4) 0.1957(3) 0.0235(13) Uani 1 1 d . . .
C2 C -0.0467(2) 0.1571(5) 0.1357(3) 0.0288(14) Uani 1 1 d . . .
C3 C -0.0873(2) 0.1111(5) 0.1124(4) 0.0349(16) Uani 1 1 d . . .
H3 H -0.1035 0.1377 0.0727 0.042 Uiso 1 1 calc R . .
C4 C -0.1059(2) 0.0282(5) 0.1432(4) 0.0384(17) Uani 1 1 d . . .
C5 C -0.1517(3) -0.0208(6) 0.1130(5) 0.056(2) Uani 1 1 d . . .
C6 C -0.1492(4) -0.0326(11) 0.0359(6) 0.125(6) Uani 1 1 d . . .
H6A H -0.1213 -0.0722 0.0237 0.050 Uiso 1 1 calc R . .
H6B H -0.1464 0.0314 0.0135 0.050 Uiso 1 1 calc R . .
H6C H -0.1784 -0.0649 0.0191 0.050 Uiso 1 1 calc R . .
C7 C -0.1951(3) 0.0399(7) 0.1342(6) 0.066(3) Uani 1 1 d . . .
H7A H -0.1969 0.0438 0.1860 0.050 Uiso 1 1 calc R . .
H7B H -0.2243 0.0093 0.1158 0.050 Uiso 1 1 calc R . .
H7C H -0.1920 0.1055 0.1145 0.050 Uiso 1 1 calc R . .
C8 C -0.1588(4) -0.1223(9) 0.1429(9) 0.145(7) Uani 1 1 d . . .
H8A H -0.1604 -0.1189 0.1947 0.050 Uiso 1 1 calc R . .
H8B H -0.1319 -0.1637 0.1288 0.050 Uiso 1 1 calc R . .
H8C H -0.1887 -0.1497 0.1245 0.050 Uiso 1 1 calc R . .
C9 C -0.0835(2) -0.0044(5) 0.2049(4) 0.0372(17) Uani 1 1 d . . .
H9 H -0.0967 -0.0583 0.2297 0.045 Uiso 1 1 calc R . .
C10 C -0.0419(2) 0.0403(4) 0.2314(3) 0.0289(14) Uani 1 1 d . . .
C11 C -0.0289(3) 0.2500 0.0996(4) 0.032(2) Uani 1 2 d S . .
H11A H 0.0065 0.2500 0.0995 0.039 Uiso 1 2 calc SR . .
H11B H -0.0398 0.2500 0.0496 0.039 Uiso 1 2 calc SR . .
C12 C -0.0240(2) 0.0047(5) 0.2995(4) 0.0314(15) Uani 1 1 d . . .
H12 H -0.0437 -0.0399 0.3247 0.038 Uiso 1 1 calc R . .
N1 N 0.01595(18) 0.0283(4) 0.3282(3) 0.0291(12) Uani 1 1 d . B .
C13 C 0.0242(2) -0.0088(5) 0.4010(4) 0.0390(17) Uani 1 1 d . . .
H13A H -0.0030 -0.0510 0.4146 0.047 Uiso 1 1 calc R A 1
H13B H 0.0249 0.0469 0.4343 0.047 Uiso 1 1 calc R A 1
C14 C 0.0703(3) -0.0659(5) 0.4082(4) 0.0401(17) Uani 0.75 1 d P B 1
H14 H 0.0705 -0.0933 0.4573 0.048 Uiso 0.75 1 calc PR B 1
O2 O 0.0701(2) -0.1444(4) 0.3623(4) 0.0408(15) Uani 0.75 1 d P B 1
C14' C 0.0703(3) -0.0659(5) 0.4082(4) 0.0401(17) Uani 0.25 1 d P B 2
H14' H 0.0704 -0.1123 0.3674 0.048 Uiso 0.25 1 calc PR B 2
O2' O 0.0714(8) -0.125(2) 0.4698(15) 0.083(10) Uani 0.25 1 d P B 2
C15 C 0.1153(2) -0.0075(5) 0.4006(4) 0.0374(16) Uani 1 1 d . . .
H15A H 0.1138 0.0488 0.4333 0.045 Uiso 1 1 calc R B 1
H15B H 0.1428 -0.0482 0.4151 0.045 Uiso 1 1 calc R B 1
N2 N 0.12356(17) 0.0281(4) 0.3287(3) 0.0281(12) Uani 1 1 d . B .
C16 C 0.1630(2) 0.0053(4) 0.2986(4) 0.0322(15) Uani 1 1 d . . .
H16 H 0.1827 -0.0395 0.3235 0.039 Uiso 1 1 calc R B .
C17 C 0.1813(2) 0.0393(4) 0.2311(3) 0.0286(14) Uani 1 1 d . B .
C18 C 0.2224(2) -0.0058(5) 0.2034(4) 0.0378(16) Uani 1 1 d . . .
H18 H 0.2345 -0.0615 0.2272 0.045 Uiso 1 1 calc R B .
C19 C 0.2460(2) 0.0262(5) 0.1438(4) 0.0368(17) Uani 1 1 d . B .
C20 C 0.2901(3) -0.0243(6) 0.1129(6) 0.060(3) Uani 1 1 d . . .
C21 C 0.3004(4) -0.1219(8) 0.1485(8) 0.141(7) Uani 1 1 d . B .
H21A H 0.2721 -0.1636 0.1451 0.050 Uiso 1 1 calc R . .
H21B H 0.3084 -0.1111 0.1985 0.050 Uiso 1 1 calc R . .
H21C H 0.3274 -0.1535 0.1247 0.050 Uiso 1 1 calc R . .
C22 C 0.3335(3) 0.0404(8) 0.1180(6) 0.074(3) Uani 1 1 d . B .
H22A H 0.3613 0.0068 0.0979 0.050 Uiso 1 1 calc R . .
H22B H 0.3397 0.0558 0.1679 0.050 Uiso 1 1 calc R . .
H22C H 0.3277 0.1007 0.0916 0.050 Uiso 1 1 calc R . .
C23 C 0.2813(3) -0.0495(7) 0.0373(7) 0.090(4) Uani 1 1 d . B .
H23A H 0.2539 -0.0937 0.0341 0.050 Uiso 1 1 calc R . .
H23B H 0.3097 -0.0812 0.0176 0.050 Uiso 1 1 calc R . .
H23C H 0.2744 0.0100 0.0105 0.050 Uiso 1 1 calc R . .
C24 C 0.2278(2) 0.1102(4) 0.1112(3) 0.0273(13) Uani 1 1 d . . .
H24 H 0.2438 0.1353 0.0707 0.033 Uiso 1 1 calc R B .
C25 C 0.18732(19) 0.1582(4) 0.1355(3) 0.0205(12) Uani 1 1 d . B .
C26 C 0.16273(19) 0.1199(4) 0.1947(3) 0.0209(12) Uani 1 1 d . . .
O3 O 0.12207(13) 0.1628(3) 0.2172(2) 0.0228(9) Uani 1 1 d . B .
C27 C 0.1700(3) 0.2500 0.0986(4) 0.0216(17) Uani 1 2 d S . .
H27A H 0.1816 0.2500 0.0490 0.026 Uiso 1 2 calc SR B .
H27B H 0.1346 0.2500 0.0974 0.026 Uiso 1 2 calc SR . .
O4 O 0.0704(2) 0.2500 0.3337(3) 0.0370(16) Uani 1 2 d S . .
Cl1 Cl 0.30126(9) 0.2500 0.92065(17) 0.0373(6) Uani 0.90 2 d SP . .
O11 O 0.2759(3) 0.1657(6) 0.9286(6) 0.121(3) Uani 1 1 d . . .
O12 O 0.3424(4) 0.2500 0.9670(9) 0.120(6) Uani 0.90 2 d SP . .
O13 O 0.3268(8) 0.2500 0.8579(9) 0.184(9) Uani 1 2 d S . .
Cl1' Cl 0.2886(16) 0.2500 0.878(3) 0.073(10) Uiso 0.10 2 d SP . .
O12' O 0.270(7) 0.2500 0.823(11) 0.17(7) Uiso 0.10 2 d SP . .
Cl2 Cl 0.06815(8) 0.2500 0.57613(13) 0.0388(6) Uani 1 2 d S . .
O21 O 0.0813(4) 0.2500 0.6482(5) 0.114(5) Uani 1 2 d S . .
O22 O 0.0175(3) 0.2500 0.5691(5) 0.067(3) Uani 1 2 d S . .
O23 O 0.0862(3) 0.1659(7) 0.5433(5) 0.107(3) Uani 1 1 d . . .
O30 O 0.06842(15) -0.0184(3) 0.1964(2) 0.0345(11) Uani 1 1 d D . .
C31 C 0.0725(3) -0.0028(6) 0.1211(4) 0.0436(18) Uani 1 1 d D . .
H31A H 0.1050 -0.0221 0.1057 0.052 Uiso 1 1 calc R . .
H31B H 0.0688 0.0675 0.1113 0.052 Uiso 1 1 calc R . .
C32 C 0.0374(3) -0.0566(8) 0.0792(5) 0.071(3) Uani 1 1 d D . .
H32A H 0.0429 -0.1266 0.0849 0.107 Uiso 1 1 calc R . .
H32B H 0.0406 -0.0389 0.0291 0.107 Uiso 1 1 calc R . .
H32C H 0.0051 -0.0404 0.0956 0.107 Uiso 1 1 calc R . .
O40 O -0.0071(3) 0.2500 0.4204(4) 0.064(2) Uani 1 2 d SD . .
C41 C -0.0591(6) 0.2500 0.4121(13) 0.195(17) Uani 1 2 d SD . .
H41A H -0.0717 0.1921 0.4371 0.050 Uiso 0.50 1 calc PR . .
H41B H -0.0717 0.3079 0.4371 0.050 Uiso 0.50 1 calc PR . .
C42 C -0.0779(9) 0.2500 0.3444(13) 0.215(19) Uani 1 2 d SD . .
H42A H -0.1123 0.2362 0.3466 0.050 Uiso 0.50 1 calc PR . .
H42B H -0.0619 0.1999 0.3159 0.050 Uiso 0.50 1 calc PR . .
H42C H -0.0728 0.3139 0.3226 0.050 Uiso 0.50 1 calc PR . .
C52 C -0.0318(10) -0.2500 0.1792(17) 0.181(13) Uani 1 2 d S . .
H52A H -0.0608 -0.2810 0.1977 0.050 Uiso 0.50 1 calc PR . .
H52B H -0.0204 -0.2862 0.1377 0.050 Uiso 0.50 1 calc PR . .
H52C H -0.0390 -0.1829 0.1654 0.050 Uiso 0.50 1 calc PR . .
C51 C 0.0002(6) -0.2500 0.2265(11) 0.090(5) Uani 1 2 d S . .
H51A H 0.0104 -0.3181 0.2345 0.050 Uiso 0.50 1 calc PR . .
H51B H -0.0143 -0.2264 0.2712 0.050 Uiso 0.50 1 calc PR . .
O50 O 0.0384(7) -0.1978(11) 0.2136(14) 0.157(10) Uani 0.50 1 d P . .
O60 O 0.1483(2) 0.2500 0.4193(4) 0.055(2) Uani 1 2 d S . .
C61 C 0.1958(4) 0.2500 0.4088(7) 0.091(6) Uani 1 2 d S . .
H61A H 0.2085 0.3077 0.4340 0.050 Uiso 0.50 1 calc PR . .
H61B H 0.2085 0.1923 0.4340 0.050 Uiso 0.50 1 calc PR . .
C62 C 0.2161(5) 0.2500 0.3447(7) 0.078(4) Uani 1 2 d S . .
H62A H 0.2476 0.2811 0.3476 0.050 Uiso 0.50 1 calc PR . .
H62B H 0.1959 0.2860 0.3114 0.050 Uiso 0.50 1 calc PR . .
H62C H 0.2199 0.1829 0.3282 0.050 Uiso 0.50 1 calc PR . .
C72 C 0.1567(6) -0.2500 0.1155(11) 0.105(6) Uani 1 2 d S . .
H72A H 0.1816 -0.2058 0.0982 0.050 Uiso 0.50 1 calc PR . .
H72B H 0.1254 -0.2282 0.0982 0.050 Uiso 0.50 1 calc PR . .
H72C H 0.1630 -0.3159 0.0982 0.050 Uiso 0.50 1 calc PR . .
C71 C 0.1566(5) -0.2500 0.1944(9) 0.076(4) Uani 1 2 d S . .
H71A H 0.1888 -0.2702 0.2107 0.050 Uiso 0.50 1 calc PR . .
H71B H 0.1516 -0.1823 0.2107 0.050 Uiso 0.50 1 calc PR . .
O70 O 0.1212(5) -0.3119(8) 0.2297(7) 0.071(4) Uani 0.50 1 d P . .
H1O H 0.0240 0.2500 0.2066 0.050 Uiso 1 2 d S . .
H3O H 0.1210 0.2500 0.2048 0.050 Uiso 1 2 d S . .
H4OA H 0.0938 0.2500 0.3619 0.050 Uiso 1 2 d S . .
H4OB H 0.0464 0.2500 0.3607 0.050 Uiso 1 2 d S . .
H30 H 0.0609 -0.0772 0.2012 0.050 Uiso 1 1 d . . .
H40 H 0.0028 0.2500 0.4617 0.050 Uiso 1 2 d S . .
H50 H 0.0698 -0.2374 0.2147 0.050 Uiso 0.50 1 d P . .
H70 H 0.1400 -0.2944 0.2673 0.050 Uiso 0.50 1 d P . .
H60 H 0.1380 0.2500 0.4686 0.050 Uiso 1 2 d S . .
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'
Cl Cl 0.1484 0.1585 '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
O1 Co1 O3 92.66(16) . . ?
O1 Co1 N1 86.50(18) . . ?
O3 Co1 N1 178.52(19) . . ?
O1 Co1 N2 179.11(19) . . ?
O3 Co1 N2 86.89(18) . . ?
N1 Co1 N2 93.9(2) . . ?
O1 Co1 O30 88.20(17) . . ?
O3 Co1 O30 89.42(16) . . ?
N1 Co1 O30 89.34(19) . . ?
N2 Co1 O30 91.0(2) . . ?
O1 Co1 O4 81.57(18) . . ?
O3 Co1 O4 81.37(18) . . ?
N1 Co1 O4 99.7(2) . . ?
N2 Co1 O4 99.1(2) . . ?
O30 Co1 O4 165.85(19) . . ?
C1 O1 Co1 125.5(4) . . ?
O1 C1 C10 120.7(5) . . ?
O1 C1 C2 119.8(5) . . ?
C10 C1 C2 119.5(5) . . ?
C3 C2 C1 118.9(6) . . ?
C3 C2 C11 120.7(6) . . ?
C1 C2 C11 120.2(6) . . ?
C2 C3 C4 123.9(7) . . ?
C3 C4 C9 116.5(6) . . ?
C3 C4 C5 120.9(7) . . ?
C9 C4 C5 122.4(7) . . ?
C6 C5 C8 105.9(10) . . ?
C6 C5 C7 111.0(9) . . ?
C8 C5 C7 107.5(9) . . ?
C6 C5 C4 112.0(7) . . ?
C8 C5 C4 111.7(8) . . ?
C7 C5 C4 108.7(6) . . ?
C4 C9 C10 121.8(7) . . ?
C1 C10 C9 119.1(6) . . ?
C1 C10 C12 123.9(5) . . ?
C9 C10 C12 116.7(6) . . ?
C2 C11 C2 113.1(7) 7_565 . ?
N1 C12 C10 125.7(6) . . ?
C12 N1 C13 116.0(5) . . ?
C12 N1 Co1 122.8(4) . . ?
C13 N1 Co1 120.7(4) . . ?
N1 C13 C14 113.2(5) . . ?
O2 C14 C15 111.1(6) . . ?
O2 C14 C13 110.1(6) . . ?
C15 C14 C13 115.3(6) . . ?
N2 C15 C14 113.7(6) . . ?
C16 N2 C15 117.8(5) . . ?
C16 N2 Co1 121.0(4) . . ?
C15 N2 Co1 120.7(4) . . ?
N2 C16 C17 128.0(6) . . ?
C26 C17 C18 117.9(6) . . ?
C26 C17 C16 123.6(6) . . ?
C18 C17 C16 118.2(6) . . ?
C19 C18 C17 123.8(6) . . ?
C18 C19 C24 116.5(6) . . ?
C18 C19 C20 123.6(6) . . ?
C24 C19 C20 119.9(6) . . ?
C23 C20 C22 109.4(8) . . ?
C23 C20 C21 104.4(10) . . ?
C22 C20 C21 109.8(9) . . ?
C23 C20 C19 109.7(7) . . ?
C22 C20 C19 110.8(7) . . ?
C21 C20 C19 112.5(7) . . ?
C25 C24 C19 122.9(6) . . ?
C24 C25 C26 118.7(5) . . ?
C24 C25 C27 120.2(6) . . ?
C26 C25 C27 121.1(5) . . ?
O3 C26 C17 120.3(5) . . ?
O3 C26 C25 119.7(5) . . ?
C17 C26 C25 120.0(5) . . ?
C26 O3 Co1 125.3(3) . . ?
C25 C27 C25 112.2(6) 7_565 . ?
Co1 O4 Co1 123.3(3) . 7_565 ?
Cl1' Cl1 O11 83.6(16) . 7_565 ?
Cl1' Cl1 O11 83.6(16) . . ?
O11 Cl1 O11 116.0(8) 7_565 . ?
Cl1' Cl1 O13 55(3) . . ?
O11 Cl1 O13 111.2(6) 7_565 . ?
O11 Cl1 O13 111.2(6) . . ?
Cl1' Cl1 O12 151(3) . . ?
O11 Cl1 O12 110.3(5) 7_565 . ?
O11 Cl1 O12 110.3(5) . . ?
O13 Cl1 O12 96.2(12) . . ?
Cl1' Cl1 O12' 2(7) . . ?
O11 Cl1 O12' 83(3) 7_565 . ?
O11 Cl1 O12' 83(3) . . ?
O13 Cl1 O12' 57(6) . . ?
O12 Cl1 O12' 153(6) . . ?
Cl1 O11 Cl1' 34.3(17) . . ?
Cl1' O13 Cl1 39(3) . . ?
Cl1' O13 O12' 42(7) . . ?
Cl1 O13 O12' 81(7) . . ?
Cl1 Cl1' O13 86(4) . . ?
Cl1 Cl1' O12' 177(10) . . ?
O13 Cl1' O12' 97(10) . . ?
Cl1 Cl1' O11 62(2) . 7_565 ?
O13 Cl1' O11 115(2) . 7_565 ?
O12' Cl1' O11 116(6) . 7_565 ?
Cl1 Cl1' O11 62(2) . . ?
O13 Cl1' O11 115(2) . . ?
O12' Cl1' O11 116(6) . . ?
O11 Cl1' O11 98(3) 7_565 . ?
Cl1' O12' O13 41(7) . . ?
Cl1' O12' Cl1 1(5) . . ?
O13 O12' Cl1 42(5) . . ?
O23 Cl2 O23 110.7(8) 7_565 . ?
O23 Cl2 O21 109.4(4) 7_565 . ?
O23 Cl2 O21 109.4(4) . . ?
O23 Cl2 O22 108.4(4) 7_565 . ?
O23 Cl2 O22 108.4(4) . . ?
O21 Cl2 O22 110.5(6) . . ?
C31 O30 Co1 123.7(4) . . ?
O30 C31 C32 113.8(7) . . ?
C42 C41 O40 118(2) . . ?
C52 C51 O50 116(2) . . ?
C62 C61 O60 123.7(12) . . ?
O70 C71 C72 117.0(11) . . ?
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 O1 2.007(4) . ?
Co1 O3 2.019(4) . ?
Co1 N1 2.056(5) . ?
Co1 N2 2.058(5) . ?
Co1 O30 2.149(4) . ?
Co1 O4 2.394(3) . ?
O1 C1 1.349(7) . ?
C1 C10 1.398(9) . ?
C1 C2 1.403(9) . ?
C2 C3 1.370(9) . ?
C2 C11 1.531(8) . ?
C3 C4 1.382(10) . ?
C4 C9 1.394(10) . ?
C4 C5 1.555(9) . ?
C5 C6 1.464(14) . ?
C5 C8 1.518(15) . ?
C5 C7 1.525(11) . ?
C9 C10 1.407(9) . ?
C10 C12 1.464(9) . ?
C11 C2 1.531(8) 7_565 ?
C12 N1 1.282(8) . ?
N1 C13 1.482(8) . ?
C13 C14 1.515(10) . ?
C14 O2 1.384(10) . ?
C14 C15 1.499(10) . ?
C15 N2 1.459(8) . ?
N2 C16 1.279(8) . ?
C16 C17 1.449(9) . ?
C17 C26 1.404(8) . ?
C17 C18 1.404(9) . ?
C18 C19 1.377(10) . ?
C19 C24 1.405(9) . ?
C19 C20 1.530(9) . ?
C20 C23 1.487(15) . ?
C20 C22 1.506(12) . ?
C20 C21 1.527(12) . ?
C24 C25 1.387(8) . ?
C25 C26 1.414(8) . ?
C25 C27 1.520(7) . ?
C26 O3 1.348(6) . ?
C27 C25 1.520(7) 7_565 ?
O4 Co1 2.394(3) 7_565 ?
Cl1 Cl1' 0.87(5) . ?
Cl1 O11 1.367(7) 7_565 ?
Cl1 O11 1.367(7) . ?
Cl1 O13 1.382(13) . ?
Cl1 O12 1.445(12) . ?
Cl1 O12' 2.0(2) . ?
O11 Cl1' 1.54(3) . ?
O13 Cl1' 1.14(4) . ?
O13 O12' 1.7(2) . ?
Cl1' O12' 1.2(2) . ?
Cl1' O11 1.54(3) 7_565 ?
Cl2 O23 1.406(8) 7_565 ?
Cl2 O23 1.406(8) . ?
Cl2 O21 1.407(10) . ?
Cl2 O22 1.420(7) . ?
O30 C31 1.441(8) . ?
C31 C32 1.461(11) . ?
O40 C41 1.462(17) . ?
C41 C42 1.382(19) . ?
C52 C51 1.26(3) . ?
C51 O50 1.308(19) . ?
O60 C61 1.343(13) . ?
C61 C62 1.335(17) . ?
C72 C71 1.49(2) . ?
C71 O70 1.466(17) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O40 H40 O22 0.82 2.07 2.887(12) 172.0 .
O4 H4OA O60 0.84 1.87 2.710(9) 176.3 .
O4 H4OB O40 0.84 1.87 2.713(10) 179.7 .
O30 H30 O50 0.84 1.79 2.626(14) 173.6 .
O50 H50 O70 1.03 1.79 2.81(2) 171.2 .
O60 H60 O23 0.97 2.33 3.132(12) 139.6 .
O60 H60 O23 0.97 2.33 3.132(12) 139.6 7_565
O70 H70 O13 0.92 2.04 2.947(18) 171.9 2_554
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Co1 O1 C1 139.2(4) . . . . ?
N1 Co1 O1 C1 -39.6(4) . . . . ?
N2 Co1 O1 C1 80(12) . . . . ?
O30 Co1 O1 C1 49.8(4) . . . . ?
O4 Co1 O1 C1 -140.0(4) . . . . ?
Co1 O1 C1 C10 25.5(7) . . . . ?
Co1 O1 C1 C2 -153.8(4) . . . . ?
O1 C1 C2 C3 177.6(5) . . . . ?
C10 C1 C2 C3 -1.7(9) . . . . ?
O1 C1 C2 C11 -5.7(8) . . . . ?
C10 C1 C2 C11 175.0(6) . . . . ?
C1 C2 C3 C4 -2.1(10) . . . . ?
C11 C2 C3 C4 -178.7(6) . . . . ?
C2 C3 C4 C9 5.2(10) . . . . ?
C2 C3 C4 C5 -179.1(6) . . . . ?
C3 C4 C5 C6 47.7(11) . . . . ?
C9 C4 C5 C6 -136.8(10) . . . . ?
C3 C4 C5 C8 166.2(9) . . . . ?
C9 C4 C5 C8 -18.3(12) . . . . ?
C3 C4 C5 C7 -75.4(10) . . . . ?
C9 C4 C5 C7 100.1(9) . . . . ?
C3 C4 C9 C10 -4.7(10) . . . . ?
C5 C4 C9 C10 179.6(6) . . . . ?
O1 C1 C10 C9 -177.3(5) . . . . ?
C2 C1 C10 C9 2.1(9) . . . . ?
O1 C1 C10 C12 9.2(9) . . . . ?
C2 C1 C10 C12 -171.4(6) . . . . ?
C4 C9 C10 C1 1.2(9) . . . . ?
C4 C9 C10 C12 175.2(6) . . . . ?
C3 C2 C11 C2 94.3(8) . . . 7_565 ?
C1 C2 C11 C2 -82.3(9) . . . 7_565 ?
C1 C10 C12 N1 -14.7(10) . . . . ?
C9 C10 C12 N1 171.7(6) . . . . ?
C10 C12 N1 C13 173.7(6) . . . . ?
C10 C12 N1 Co1 -14.7(9) . . . . ?
O1 Co1 N1 C12 33.2(5) . . . . ?
O3 Co1 N1 C12 -22(8) . . . . ?
N2 Co1 N1 C12 -146.0(5) . . . . ?
O30 Co1 N1 C12 -55.0(5) . . . . ?
O4 Co1 N1 C12 114.0(5) . . . . ?
O1 Co1 N1 C13 -155.5(5) . . . . ?
O3 Co1 N1 C13 149(7) . . . . ?
N2 Co1 N1 C13 25.3(5) . . . . ?
O30 Co1 N1 C13 116.3(5) . . . . ?
O4 Co1 N1 C13 -74.7(5) . . . . ?
C12 N1 C13 C14 125.1(6) . . . . ?
Co1 N1 C13 C14 -46.8(8) . . . . ?
N1 C13 C14 O2 -58.8(8) . . . . ?
N1 C13 C14 C15 68.0(8) . . . . ?
O2 C14 C15 N2 57.1(8) . . . . ?
C13 C14 C15 N2 -69.1(8) . . . . ?
C14 C15 N2 C16 -123.4(7) . . . . ?
C14 C15 N2 Co1 48.5(7) . . . . ?
O1 Co1 N2 C16 26(12) . . . . ?
O3 Co1 N2 C16 -33.0(5) . . . . ?
N1 Co1 N2 C16 145.8(5) . . . . ?
O30 Co1 N2 C16 56.4(5) . . . . ?
O4 Co1 N2 C16 -113.7(5) . . . . ?
O1 Co1 N2 C15 -145(12) . . . . ?
O3 Co1 N2 C15 155.3(5) . . . . ?
N1 Co1 N2 C15 -25.9(5) . . . . ?
O30 Co1 N2 C15 -115.3(5) . . . . ?
O4 Co1 N2 C15 74.6(5) . . . . ?
C15 N2 C16 C17 -173.4(6) . . . . ?
Co1 N2 C16 C17 14.7(9) . . . . ?
N2 C16 C17 C26 14.3(11) . . . . ?
N2 C16 C17 C18 -171.2(7) . . . . ?
C26 C17 C18 C19 1.8(10) . . . . ?
C16 C17 C18 C19 -173.1(7) . . . . ?
C17 C18 C19 C24 1.6(11) . . . . ?
C17 C18 C19 C20 -178.6(7) . . . . ?
C18 C19 C20 C23 124.3(9) . . . . ?
C24 C19 C20 C23 -55.9(10) . . . . ?
C18 C19 C20 C22 -114.8(9) . . . . ?
C24 C19 C20 C22 65.0(11) . . . . ?
C18 C19 C20 C21 8.6(14) . . . . ?
C24 C19 C20 C21 -171.7(9) . . . . ?
C18 C19 C24 C25 -1.8(10) . . . . ?
C20 C19 C24 C25 178.4(7) . . . . ?
C19 C24 C25 C26 -1.4(9) . . . . ?
C19 C24 C25 C27 178.8(6) . . . . ?
C18 C17 C26 O3 176.7(6) . . . . ?
C16 C17 C26 O3 -8.7(9) . . . . ?
C18 C17 C26 C25 -5.0(9) . . . . ?
C16 C17 C26 C25 169.5(6) . . . . ?
C24 C25 C26 O3 -176.9(5) . . . . ?
C27 C25 C26 O3 3.0(8) . . . . ?
C24 C25 C26 C17 4.8(8) . . . . ?
C27 C25 C26 C17 -175.3(5) . . . . ?
C17 C26 O3 Co1 -25.7(7) . . . . ?
C25 C26 O3 Co1 156.0(4) . . . . ?
O1 Co1 O3 C26 -139.3(4) . . . . ?
N1 Co1 O3 C26 -84(7) . . . . ?
N2 Co1 O3 C26 40.0(4) . . . . ?
O30 Co1 O3 C26 -51.1(4) . . . . ?
O4 Co1 O3 C26 139.7(4) . . . . ?
C24 C25 C27 C25 -96.9(7) . . . 7_565 ?
C26 C25 C27 C25 83.2(8) . . . 7_565 ?
O1 Co1 O4 Co1 -46.5(3) . . . 7_565 ?
O3 Co1 O4 Co1 47.5(3) . . . 7_565 ?
N1 Co1 O4 Co1 -131.4(3) . . . 7_565 ?
N2 Co1 O4 Co1 132.9(3) . . . 7_565 ?
O30 Co1 O4 Co1 -2.4(9) . . . 7_565 ?
O11 Cl1 O11 Cl1' 80(3) 7_565 . . . ?
O13 Cl1 O11 Cl1' -49(3) . . . . ?
O12 Cl1 O11 Cl1' -154(3) . . . . ?
O12' Cl1 O11 Cl1' 1(6) . . . . ?
O11 Cl1 O13 Cl1' -65.4(6) 7_565 . . . ?
O11 Cl1 O13 Cl1' 65.4(6) . . . . ?
O12 Cl1 O13 Cl1' 180.000(15) . . . . ?
O12' Cl1 O13 Cl1' 0.000(16) . . . . ?
Cl1' Cl1 O13 O12' 0.00(2) . . . . ?
O11 Cl1 O13 O12' -65.4(6) 7_565 . . . ?
O11 Cl1 O13 O12' 65.4(6) . . . . ?
O12 Cl1 O13 O12' 180.00(2) . . . . ?
O11 Cl1 Cl1' O13 121.4(5) 7_565 . . . ?
O11 Cl1 Cl1' O13 -121.4(5) . . . . ?
O12 Cl1 Cl1' O13 0.00(2) . . . . ?
O12' Cl1 Cl1' O13 180.0(5) . . . . ?
O11 Cl1 Cl1' O12' -58.6(10) 7_565 . . . ?
O11 Cl1 Cl1' O12' 58.6(10) . . . . ?
O13 Cl1 Cl1' O12' 180.0(8) . . . . ?
O12 Cl1 Cl1' O12' 180.0(8) . . . . ?
O11 Cl1 Cl1' O11 117.2(9) . . . 7_565 ?
O13 Cl1 Cl1' O11 -121.4(5) . . . 7_565 ?
O12 Cl1 Cl1' O11 -121.4(5) . . . 7_565 ?
O12' Cl1 Cl1' O11 58.6(8) . . . 7_565 ?
O11 Cl1 Cl1' O11 -117.2(9) 7_565 . . . ?
O13 Cl1 Cl1' O11 121.4(5) . . . . ?
O12 Cl1 Cl1' O11 121.4(5) . . . . ?
O12' Cl1 Cl1' O11 -58.6(7) . . . . ?
O12' O13 Cl1' Cl1 180.000(10) . . . . ?
Cl1 O13 Cl1' O12' 180.00(3) . . . . ?
Cl1 O13 Cl1' O11 57(3) . . . 7_565 ?
O12' O13 Cl1' O11 -123(3) . . . 7_565 ?
Cl1 O13 Cl1' O11 -57(3) . . . . ?
O12' O13 Cl1' O11 123(3) . . . . ?
Cl1 O11 Cl1' O13 70(4) . . . . ?
Cl1 O11 Cl1' O12' -177(11) . . . . ?
Cl1 O11 Cl1' O11 -52.6(18) . . . 7_565 ?
Cl1 Cl1' O12' O13 180.0(8) . . . . ?
O11 Cl1' O12' O13 123(5) 7_565 . . . ?
O11 Cl1' O12' O13 -123(5) . . . . ?
O13 Cl1' O12' Cl1 180.0(19) . . . . ?
O11 Cl1' O12' Cl1 -57(6) 7_565 . . . ?
O11 Cl1' O12' Cl1 57(7) . . . . ?
Cl1 O13 O12' Cl1' 0.00(4) . . . . ?
Cl1' O13 O12' Cl1 0.00(6) . . . . ?
O11 Cl1 O12' Cl1' 121.3(17) 7_565 . . . ?
O11 Cl1 O12' Cl1' -121.3(19) . . . . ?
O13 Cl1 O12' Cl1' 0.0(13) . . . . ?
O12 Cl1 O12' Cl1' 0.0(12) . . . . ?
Cl1' Cl1 O12' O13 0.0(8) . . . . ?
O11 Cl1 O12' O13 121.3(7) 7_565 . . . ?
O11 Cl1 O12' O13 -121.3(8) . . . . ?
O12 Cl1 O12' O13 0.000(16) . . . . ?
O1 Co1 O30 C31 52.6(5) . . . . ?
O3 Co1 O30 C31 -40.1(5) . . . . ?
N1 Co1 O30 C31 139.1(5) . . . . ?
N2 Co1 O30 C31 -127.0(5) . . . . ?
O4 Co1 O30 C31 9.0(10) . . . . ?
Co1 O30 C31 C32 -133.8(6) . . . . ?
