#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:50:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179396 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/93/4329309.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_4329309
loop_
_publ_author_name
'Z. Tomkowicz'
'S. Ostrovsky'
'S. Foro'
'V. Calvo-Perez'
'W. Haase'
_publ_section_title
;
 Magnetooptical and Structural Investigations of Five Dimeric Cobalt(II)
 Complexes Mimicking Metalloenzyme Active Sites
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6046
_journal_page_last               6055
_journal_paper_doi               10.1021/ic202529p
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C28 H36 Cl24 Co4 O28, 4(C4 H8 O2)'
_chemical_formula_sum            'C44 H68 Cl24 Co4 O36'
_chemical_formula_weight         2259.50
_chemical_name_systematic
; 
 ? 
;
_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                 110.174(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.657(1)
_cell_length_b                   32.949(3)
_cell_length_c                   11.928(1)
_cell_measurement_reflns_used    5984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.82
_cell_volume                     4300.3(7)
_computing_cell_refinement
;
CrysAlis RED-CCD (Oxford Diffraction Limited, 2004)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction Limited, 2003)
;
_computing_data_reduction
;
CrysAlis RED-CCD (Oxford Diffraction Limited, 2004)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;  
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer 
with Sapphire CCD Detector.
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega and phi 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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34970
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.09
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., version 1.171.26, 2004
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       prism
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.337
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8693
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      1.328
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0871
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+51.3368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                7201
_reflns_number_total             8693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202529p_si_002_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        4300.3(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4329309
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
C1 C -0.0992(7) 0.0234(3) 1.0053(7) 0.0252(17) Uani 1 1 d . . .
H1A H -0.1647 0.0435 0.9691 0.030 Uiso 1 1 calc R . .
H1B H -0.1053 0.0145 1.0824 0.030 Uiso 1 1 calc R . .
C2 C 0.1156(7) 0.0126(2) 1.0768(7) 0.0242(16) Uani 1 1 d . . .
H2A H 0.1141 0.0035 1.1554 0.029 Uiso 1 1 calc R . .
H2B H 0.1958 0.0255 1.0893 0.029 Uiso 1 1 calc R . .
C3 C -0.1460(6) 0.0836(3) 0.6902(6) 0.0239(17) Uani 1 1 d . . .
C4 C -0.2470(7) 0.0538(3) 0.6163(7) 0.033(2) Uani 1 1 d . . .
C5 C 0.1863(6) 0.0632(2) 0.7812(6) 0.0189(15) Uani 1 1 d . . .
C6 C 0.2666(6) 0.0269(3) 0.7679(7) 0.0243(17) Uani 1 1 d . . .
C7 C 0.2827(6) 0.1276(2) 1.0896(6) 0.0222(16) Uani 1 1 d . . .
C8 C 0.4033(7) 0.1211(3) 1.2007(7) 0.0276(18) Uani 1 1 d . . .
C9 C -0.1067(6) 0.2082(2) 0.6808(6) 0.0213(16) Uani 1 1 d . . .
C10 C -0.2083(7) 0.2383(3) 0.6074(7) 0.0272(17) Uani 1 1 d . . .
C11A C 0.1158(12) 0.1211(5) 0.4297(11) 0.035(4) Uani 0.60 1 d PDU A 1
H11A H 0.1541 0.1462 0.4134 0.043 Uiso 0.60 1 calc PR A 1
H11B H 0.1798 0.1046 0.4884 0.043 Uiso 0.60 1 calc PR A 1
C11B C 0.0677(16) 0.0945(5) 0.4379(13) 0.020(4) Uani 0.40 1 d PDU A 2
H11C H 0.1537 0.0904 0.4899 0.024 Uiso 0.40 1 calc PR A 2
H11D H 0.0201 0.0705 0.4455 0.024 Uiso 0.40 1 calc PR A 2
C12 C 0.0617(8) 0.0985(4) 0.3210(9) 0.053(3) Uani 1 1 d D . .
H12A H 0.1207 0.0992 0.2780 0.063 Uiso 1 1 calc R A 1
H12B H 0.0569 0.0699 0.3445 0.063 Uiso 1 1 calc R A 1
C13 C -0.1262(9) 0.1310(4) 0.2823(9) 0.068(4) Uani 1 1 d D . .
H13A H -0.1872 0.1122 0.2943 0.081 Uiso 1 1 calc R A 1
H13B H -0.1717 0.1501 0.2185 0.081 Uiso 1 1 calc R A 1
C14A C -0.0775(14) 0.1536(5) 0.3874(10) 0.037(4) Uani 0.60 1 d PDU A 1
H14A H -0.1434 0.1604 0.4189 0.045 Uiso 0.60 1 calc PR A 1
H14B H -0.0436 0.1794 0.3694 0.045 Uiso 0.60 1 calc PR A 1
C14B C -0.1138(13) 0.1305(7) 0.4022(13) 0.023(4) Uani 0.40 1 d PDU A 2
H14C H -0.1523 0.1057 0.4200 0.028 Uiso 0.40 1 calc PR A 2
H14D H -0.1557 0.1543 0.4207 0.028 Uiso 0.40 1 calc PR A 2
C15 C 0.6482(8) 0.1556(3) 0.7786(10) 0.047(3) Uani 1 1 d D . .
H15A H 0.7026 0.1509 0.7320 0.057 Uiso 1 1 calc R B 1
H15B H 0.6515 0.1849 0.7983 0.057 Uiso 1 1 calc R B 1
C16A C 0.5192(10) 0.1446(4) 0.7028(10) 0.042(3) Uani 0.80 1 d PDU C 1
H16A H 0.4898 0.1631 0.6331 0.051 Uiso 0.80 1 calc PR C 1
H16B H 0.5164 0.1165 0.6731 0.051 Uiso 0.80 1 calc PR C 1
C16B C 0.530(2) 0.1759(13) 0.758(4) 0.048(13) Uani 0.20 1 d PDU C 2
H16C H 0.5417 0.1990 0.8144 0.058 Uiso 0.20 1 calc PR C 2
H16D H 0.4983 0.1868 0.6760 0.058 Uiso 0.20 1 calc PR C 2
C17 C 0.4862(8) 0.1251(3) 0.8824(9) 0.045(2) Uani 1 1 d D . .
H17A H 0.4838 0.0959 0.8623 0.055 Uiso 1 1 calc R D 1
H17B H 0.4329 0.1295 0.9304 0.055 Uiso 1 1 calc R D 1
C18A C 0.6133(9) 0.1371(5) 0.9531(10) 0.043(3) Uani 0.80 1 d PDU C 1
H18A H 0.6141 0.1656 0.9794 0.051 Uiso 0.80 1 calc PR C 1
H18B H 0.6440 0.1198 1.0252 0.051 Uiso 0.80 1 calc PR C 1
C18B C 0.606(2) 0.1107(17) 0.911(4) 0.062(17) Uani 0.20 1 d PDU C 2
H18C H 0.6376 0.1056 0.9986 0.075 Uiso 0.20 1 calc PR C 2
H18D H 0.6013 0.0841 0.8719 0.075 Uiso 0.20 1 calc PR C 2
C19A C 0.365(2) 0.2545(11) 0.391(5) 0.110(16) Uani 0.60 1 d PDU E 1
H19A H 0.4121 0.2324 0.3706 0.133 Uiso 0.60 1 calc PR E 1
H19B H 0.4092 0.2803 0.3934 0.133 Uiso 0.60 1 calc PR E 1
C19B C 0.350(7) 0.233(2) 0.339(5) 0.15(3) Uani 0.40 1 d PDU F 2
H19C H 0.3967 0.2166 0.2993 0.174 Uiso 0.40 1 calc PR F 2
H19D H 0.3778 0.2613 0.3455 0.174 Uiso 0.40 1 calc PR F 2
C20A C 0.1642(16) 0.2254(7) 0.3138(18) 0.049(5) Uani 0.60 1 d PDU E 1
H20A H 0.0801 0.2299 0.2576 0.059 Uiso 0.60 1 calc PR E 1
H20B H 0.1923 0.1986 0.2956 0.059 Uiso 0.60 1 calc PR E 1
C20B C 0.167(5) 0.2599(18) 0.334(4) 0.17(3) Uani 0.40 1 d PDU F 2
H20C H 0.2021 0.2868 0.3286 0.204 Uiso 0.40 1 calc PR F 2
H20D H 0.0771 0.2614 0.2919 0.204 Uiso 0.40 1 calc PR F 2
C21A C 0.164(3) 0.2255(10) 0.432(2) 0.099(11) Uani 0.60 1 d PDU E 1
H21A H 0.1031 0.2058 0.4390 0.119 Uiso 0.60 1 calc PR E 1
H21B H 0.1402 0.2528 0.4510 0.119 Uiso 0.60 1 calc PR E 1
C21B C 0.192(3) 0.2493(14) 0.454(4) 0.11(2) Uani 0.40 1 d PDU F 2
H21C H 0.1502 0.2235 0.4584 0.137 Uiso 0.40 1 calc PR F 2
H21D H 0.1596 0.2706 0.4937 0.137 Uiso 0.40 1 calc PR F 2
C22A C 0.355(5) 0.2469(11) 0.502(6) 0.17(4) Uani 0.60 1 d PDU E 1
H22A H 0.4391 0.2429 0.5594 0.210 Uiso 0.60 1 calc PR E 1
H22B H 0.3237 0.2721 0.5271 0.210 Uiso 0.60 1 calc PR E 1
C22B C 0.364(3) 0.2166(14) 0.453(4) 0.081(12) Uani 0.40 1 d PDU F 2
H22C H 0.3157 0.1913 0.4439 0.097 Uiso 0.40 1 calc PR F 2
H22D H 0.4510 0.2099 0.4961 0.097 Uiso 0.40 1 calc PR F 2
Cl1 Cl -0.34309(18) 0.03765(9) 0.6954(2) 0.0459(6) Uani 1 1 d . . .
Cl2 Cl -0.3383(2) 0.07432(9) 0.4798(2) 0.0577(8) Uani 1 1 d . . .
Cl3 Cl -0.1662(2) 0.01097(8) 0.59199(19) 0.0422(6) Uani 1 1 d . . .
Cl4 Cl 0.1649(2) -0.01366(7) 0.7042(2) 0.0374(5) Uani 1 1 d . . .
Cl5 Cl 0.35234(17) 0.03843(7) 0.67578(18) 0.0326(5) Uani 1 1 d . . .
Cl6 Cl 0.36780(19) 0.01092(8) 0.90867(18) 0.0412(6) Uani 1 1 d . . .
Cl7 Cl 0.5142(2) 0.15868(9) 1.2117(2) 0.0506(7) Uani 1 1 d . . .
Cl8 Cl 0.4651(2) 0.07377(8) 1.1796(2) 0.0459(6) Uani 1 1 d . . .
Cl9 Cl 0.37170(18) 0.12006(8) 1.33533(17) 0.0408(6) Uani 1 1 d . . .
Cl10 Cl -0.27572(18) 0.26437(7) 0.70001(19) 0.0332(5) Uani 1 1 d . . .
Cl11 Cl -0.32307(19) 0.20936(8) 0.50139(19) 0.0436(6) Uani 1 1 d . . .
Cl12 Cl -0.1478(2) 0.27404(8) 0.5339(2) 0.0483(6) Uani 1 1 d . . .
Co1 Co 0.04451(8) 0.09476(3) 0.93887(8) 0.0180(2) Uani 1 1 d . . .
Co2 Co 0.05142(9) 0.13945(3) 0.66493(8) 0.0227(2) Uani 1 1 d . A .
O1 O 0.0731(4) 0.14746(16) 0.8493(4) 0.0202(11) Uani 1 1 d D . .
H11O H 0.143(3) 0.153(2) 0.899(5) 0.024 Uiso 1 1 d D . .
H12O H 0.025(5) 0.1659(17) 0.857(7) 0.024 Uiso 1 1 d D . .
O2 O 0.0190(4) 0.04196(17) 1.0258(4) 0.0235(11) Uani 1 1 d . . .
O3 O -0.0645(5) 0.12746(18) 1.0098(4) 0.0237(12) Uani 1 1 d D . .
H31O H -0.139(3) 0.129(3) 0.966(5) 0.028 Uiso 1 1 d D . .
H32O H -0.062(6) 0.115(2) 1.073(4) 0.028 Uiso 1 1 d D . .
O4 O 0.2071(5) 0.1713(2) 0.6844(5) 0.0364(15) Uani 1 1 d D . .
H41O H 0.280(3) 0.163(2) 0.704(8) 0.044 Uiso 1 1 d D . .
H42O H 0.206(7) 0.1955(12) 0.661(9) 0.044 Uiso 1 1 d D . .
O5 O -0.1110(4) 0.07814(17) 0.8003(4) 0.0253(12) Uani 1 1 d . . .
O6 O -0.1091(5) 0.1077(2) 0.6322(5) 0.0327(14) Uani 1 1 d . . .
O7 O 0.1591(5) 0.06212(17) 0.8732(5) 0.0269(12) Uani 1 1 d . . .
O8 O 0.1570(5) 0.08766(19) 0.6971(5) 0.0338(14) Uani 1 1 d . . .
O9 O 0.1960(4) 0.10556(17) 1.0912(4) 0.0249(12) Uani 1 1 d . . .
O10 O 0.2874(5) 0.15300(19) 1.0174(5) 0.0330(14) Uani 1 1 d . . .
O11 O -0.0487(5) 0.19228(18) 0.6217(4) 0.0278(13) Uani 1 1 d . . .
O12 O -0.0950(5) 0.20246(17) 0.7867(4) 0.0250(12) Uani 1 1 d . . .
O13 O 0.0183(5) 0.1314(2) 0.4775(5) 0.0354(15) Uani 1 1 d D . .
O14 O -0.0521(6) 0.1083(2) 0.2381(5) 0.0451(17) Uani 1 1 d . A .
O15 O 0.6918(5) 0.1331(2) 0.8854(5) 0.0372(15) Uani 1 1 d D C .
O16 O 0.4421(5) 0.1484(2) 0.7753(6) 0.0445(17) Uani 1 1 d D C .
O17A O 0.2443(14) 0.2571(5) 0.298(2) 0.095(7) Uani 0.60 1 d PDU E 1
O17B O 0.219(7) 0.229(2) 0.276(6) 0.27(4) Uani 0.40 1 d PDU F 2
O18A O 0.285(3) 0.2151(8) 0.5194(19) 0.141(11) Uani 0.60 1 d PDU E 1
O18B O 0.324(4) 0.2448(13) 0.516(3) 0.109(18) Uani 0.40 1 d PDU F 2
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'
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'
O O 0.0106 0.0060 '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
O2 C1 C2 110.0(6) . 3_557
O2 C1 H1A 109.7 . .
C2 C1 H1A 109.7 3_557 .
O2 C1 H1B 109.7 . .
C2 C1 H1B 109.7 3_557 .
H1A C1 H1B 108.2 . .
O2 C2 C1 110.3(6) . 3_557
O2 C2 H2A 109.6 . .
C1 C2 H2A 109.6 3_557 .
O2 C2 H2B 109.6 . .
C1 C2 H2B 109.6 3_557 .
H2A C2 H2B 108.1 . .
O6 C3 O5 129.6(7) . .
O6 C3 C4 115.8(6) . .
O5 C3 C4 114.5(7) . .
C3 C4 Cl2 112.5(7) . .
C3 C4 Cl3 104.8(5) . .
Cl2 C4 Cl3 110.0(4) . .
C3 C4 Cl1 112.4(5) . .
Cl2 C4 Cl1 108.5(4) . .
Cl3 C4 Cl1 108.4(5) . .
O8 C5 O7 130.6(7) . .
O8 C5 C6 115.1(6) . .
O7 C5 C6 114.3(6) . .
C5 C6 Cl5 112.7(6) . .
C5 C6 Cl6 111.1(5) . .
Cl5 C6 Cl6 108.7(4) . .
C5 C6 Cl4 106.6(5) . .
Cl5 C6 Cl4 109.5(4) . .
Cl6 C6 Cl4 108.2(5) . .
O10 C7 O9 130.2(7) . .
O10 C7 C8 116.4(7) . .
O9 C7 C8 113.5(7) . .
C7 C8 Cl7 112.6(6) . .
C7 C8 Cl9 111.2(5) . .
Cl7 C8 Cl9 108.8(4) . .
C7 C8 Cl8 106.8(5) . .
Cl7 C8 Cl8 107.8(4) . .
Cl9 C8 Cl8 109.6(5) . .
O12 C9 O11 128.5(7) . .
O12 C9 C10 117.7(6) . .
O11 C9 C10 113.8(6) . .
C9 C10 Cl12 110.4(5) . .
C9 C10 Cl11 107.4(6) . .
Cl12 C10 Cl11 109.9(4) . .
C9 C10 Cl10 111.7(5) . .
Cl12 C10 Cl10 109.0(5) . .
Cl11 C10 Cl10 108.4(4) . .
C12 C11A O13 108.1(9) . .
C12 C11A H11A 110.1 . .
O13 C11A H11A 110.1 . .
C12 C11A H11B 110.1 . .
O13 C11A H11B 110.1 . .
H11A C11A H11B 108.4 . .
C12 C11B O13 110.8(11) . .
C12 C11B H11C 109.5 . .
O13 C11B H11C 109.5 . .
C12 C11B H11D 109.5 . .
O13 C11B H11D 109.5 . .
H11C C11B H11D 108.1 . .
C11B C12 O14 116.3(10) . .
C11B C12 C11A 44.3(10) . .
O14 C12 C11A 122.3(9) . .
C11B C12 H12A 136.5 . .
O14 C12 H12A 106.8 . .
C11A C12 H12A 106.8 . .
C11B C12 H12B 67.2 . .
O14 C12 H12B 106.8 . .
C11A C12 H12B 106.8 . .
H12A C12 H12B 106.6 . .
O14 C13 C14B 122.2(12) . .
O14 C13 C14A 121.2(9) . .
C14B C13 C14A 38.5(10) . .
O14 C13 H13A 107.0 . .
C14B C13 H13A 70.6 . .
C14A C13 H13A 107.0 . .
O14 C13 H13B 107.0 . .
C14B C13 H13B 129.6 . .
C14A C13 H13B 107.0 . .
H13A C13 H13B 106.8 . .
C13 C14A O13 111.3(10) . .
C13 C14A H14A 109.4 . .
O13 C14A H14A 109.4 . .
C13 C14A H14B 109.4 . .
O13 C14A H14B 109.4 . .
H14A C14A H14B 108.0 . .
C13 C14B O13 109.9(11) . .
C13 C14B H14C 109.7 . .
O13 C14B H14C 109.7 . .
C13 C14B H14D 109.7 . .
O13 C14B H14D 109.7 . .
H14C C14B H14D 108.2 . .
O15 C15 C16B 114.3(15) . .
O15 C15 C16A 113.0(8) . .
C16B C15 C16A 48(2) . .
O15 C15 H15A 109.0 . .
C16B C15 H15A 136.3 . .
C16A C15 H15A 109.0 . .
O15 C15 H15B 109.0 . .
C16B C15 H15B 63.6 . .
C16A C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
O16 C16A C15 108.5(9) . .
O16 C16A H16A 110.0 . .
C15 C16A H16A 110.0 . .
O16 C16A H16B 110.0 . .
C15 C16A H16B 110.0 . .
H16A C16A H16B 108.4 . .
O16 C16B C15 111(2) . .
O16 C16B H16C 109.4 . .
C15 C16B H16C 109.4 . .
O16 C16B H16D 109.4 . .
C15 C16B H16D 109.4 . .
H16C C16B H16D 108.0 . .
C18B C17 O16 115.1(13) . .
C18B C17 C18A 40(3) . .
O16 C17 C18A 110.3(9) . .
C18B C17 H17A 71.0 . .
O16 C17 H17A 109.6 . .
C18A C17 H17A 109.6 . .
C18B C17 H17B 132.6 . .
O16 C17 H17B 109.6 . .
C18A C17 H17B 109.6 . .
H17A C17 H17B 108.1 . .
O15 C18A C17 111.5(9) . .
O15 C18A H18A 109.3 . .
C17 C18A H18A 109.3 . .
O15 C18A H18B 109.3 . .
C17 C18A H18B 109.3 . .
H18A C18A H18B 108.0 . .
O15 C18B C17 121(2) . .
O15 C18B H18C 107.2 . .
C17 C18B H18C 107.2 . .
O15 C18B H18D 107.2 . .
C17 C18B H18D 107.2 . .
H18C C18B H18D 106.8 . .
C22A C19A O17A 111(3) . .
C22A C19A H19A 109.4 . .
O17A C19A H19A 109.4 . .
C22A C19A H19B 109.4 . .
O17A C19A H19B 109.4 . .
H19A C19A H19B 108.0 . .
C22B C19B O17B 103(5) . .
C22B C19B H19C 111.2 . .
O17B C19B H19C 111.2 . .
C22B C19B H19D 111.2 . .
O17B C19B H19D 111.2 . .
H19C C19B H19D 109.2 . .
C21A C20A O17A 110(2) . .
C21A C20A H20A 109.6 . .
O17A C20A H20A 109.6 . .
C21A C20A H20B 109.6 . .
O17A C20A H20B 109.6 . .
H20A C20A H20B 108.1 . .
C21B C20B O17B 110(4) . .
C21B C20B H20C 109.8 . .
O17B C20B H20C 109.8 . .
C21B C20B H20D 109.8 . .
O17B C20B H20D 109.8 . .
H20C C20B H20D 108.2 . .
C20A C21A O18A 112(2) . .
C20A C21A H21A 109.2 . .
O18A C21A H21A 109.2 . .
C20A C21A H21B 109.2 . .
O18A C21A H21B 109.2 . .
H21A C21A H21B 107.9 . .
C20B C21B O18B 111(3) . .
C20B C21B H21C 109.5 . .
O18B C21B H21C 109.5 . .
C20B C21B H21D 109.5 . .
O18B C21B H21D 109.5 . .
H21C C21B H21D 108.1 . .
O18A C22A C19A 121(4) . .
O18A C22A H22A 107.0 . .
C19A C22A H22A 107.0 . .
O18A C22A H22B 107.0 . .
C19A C22A H22B 107.0 . .
H22A C22A H22B 106.8 . .
O18B C22B C19B 109(4) . .
O18B C22B H22C 109.9 . .
C19B C22B H22C 109.9 . .
O18B C22B H22D 109.9 . .
C19B C22B H22D 109.9 . .
H22C C22B H22D 108.3 . .
O3 Co1 O5 88.4(2) . .
O3 Co1 O7 178.0(2) . .
O5 Co1 O7 93.6(2) . .
O3 Co1 O9 90.6(2) . .
O5 Co1 O9 172.6(2) . .
O7 Co1 O9 87.4(2) . .
O3 Co1 O2 91.1(2) . .
O5 Co1 O2 86.6(2) . .
O7 Co1 O2 88.6(2) . .
O9 Co1 O2 86.2(2) . .
O3 Co1 O1 90.3(2) . .
O5 Co1 O1 93.5(2) . .
O7 Co1 O1 90.1(2) . .
O9 Co1 O1 93.8(2) . .
O2 Co1 O1 178.7(2) . .
O4 Co2 O6 175.9(2) . .
O4 Co2 O11 89.9(2) . .
O6 Co2 O11 89.0(2) . .
O4 Co2 O8 87.4(3) . .
O6 Co2 O8 93.5(3) . .
O11 Co2 O8 175.3(2) . .
O4 Co2 O1 92.0(2) . .
O6 Co2 O1 92.0(2) . .
O11 Co2 O1 90.50(19) . .
O8 Co2 O1 93.4(2) . .
O4 Co2 O13 90.9(2) . .
O6 Co2 O13 85.1(2) . .
O11 Co2 O13 87.8(2) . .
O8 Co2 O13 88.4(2) . .
O1 Co2 O13 176.6(2) . .
Co1 O1 Co2 115.6(2) . .
Co1 O1 H11O 96(5) . .
Co2 O1 H11O 119(5) . .
Co1 O1 H12O 108(6) . .
Co2 O1 H12O 110(5) . .
H11O O1 H12O 107(3) . .
C1 O2 C2 110.2(6) . .
C1 O2 Co1 123.7(4) . .
C2 O2 Co1 122.6(4) . .
Co1 O3 H31O 115(6) . .
Co1 O3 H32O 106(6) . .
H31O O3 H32O 107(3) . .
Co2 O4 H41O 128(5) . .
Co2 O4 H42O 123(5) . .
H41O O4 H42O 108(3) . .
C3 O5 Co1 133.1(5) . .
C3 O6 Co2 134.1(5) . .
C5 O7 Co1 135.5(5) . .
C5 O8 Co2 132.0(5) . .
C7 O9 Co1 122.2(5) . .
C9 O11 Co2 125.7(5) . .
C14A O13 C11A 109.1(9) . .
C14A O13 C11B 117.3(9) . .
C11A O13 C11B 42.0(9) . .
C14A O13 C14B 36.3(9) . .
C11A O13 C14B 122.4(9) . .
C11B O13 C14B 103.0(11) . .
C14A O13 Co2 121.5(6) . .
C11A O13 Co2 123.0(6) . .
C11B O13 Co2 118.8(6) . .
C14B O13 Co2 114.0(7) . .
C13 O14 C12 115.1(7) . .
C18B O15 C15 115.3(13) . .
C18B O15 C18A 42(3) . .
C15 O15 C18A 111.3(8) . .
C17 O16 C16B 114.4(14) . .
C17 O16 C16A 112.5(7) . .
C16B O16 C16A 50(2) . .
C20A O17A C19A 110.7(18) . .
C20B O17B C19B 104(6) . .
C22A O18A C21A 101(3) . .
C22B O18B C21B 106(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.448(9) .
C1 C2 1.509(11) 3_557
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 O2 1.449(9) .
C2 C1 1.509(11) 3_557
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 O6 1.224(10) .
C3 O5 1.247(9) .
C3 C4 1.554(11) .
C4 Cl2 1.745(8) .
C4 Cl3 1.776(9) .
C4 Cl1 1.777(9) .
C5 O8 1.239(9) .
C5 O7 1.244(9) .
C5 C6 1.561(10) .
C6 Cl5 1.764(8) .
C6 Cl6 1.766(8) .
C6 Cl4 1.773(8) .
C7 O10 1.216(9) .
C7 O9 1.249(9) .
C7 C8 1.580(10) .
C8 Cl7 1.763(9) .
C8 Cl9 1.767(8) .
C8 Cl8 1.771(9) .
C9 O12 1.237(9) .
C9 O11 1.248(9) .
C9 C10 1.562(10) .
C10 Cl12 1.755(8) .
C10 Cl11 1.769(9) .
C10 Cl10 1.782(8) .
C11A C12 1.438(14) .
C11A O13 1.477(13) .
C11A H11A 0.9900 .
C11A H11B 0.9900 .
C11B C12 1.378(16) .
C11B O13 1.488(15) .
C11B H11C 0.9900 .
C11B H11D 0.9900 .
C12 O14 1.392(11) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 O14 1.377(10) .
C13 C14B 1.387(16) .
C13 C14A 1.400(15) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14A O13 1.453(13) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C14B O13 1.491(15) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15 O15 1.408(12) .
C15 C16B 1.48(3) .
C15 C16A 1.507(14) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16A O16 1.452(12) .
C16A H16A 0.9900 .
C16A H16B 0.9900 .
C16B O16 1.43(3) .
C16B H16C 0.9900 .
C16B H16D 0.9900 .
C17 C18B 1.40(3) .
C17 O16 1.426(12) .
C17 C18A 1.484(14) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18A O15 1.419(12) .
C18A H18A 0.9900 .
C18A H18B 0.9900 .
C18B O15 1.36(3) .
C18B H18C 0.9900 .
C18B H18D 0.9900 .
C19A C22A 1.40(4) .
C19A O17A 1.46(4) .
C19A H19A 0.9900 .
C19A H19B 0.9900 .
C19B C22B 1.41(4) .
C19B O17B 1.46(4) .
C19B H19C 0.9900 .
C19B H19D 0.9900 .
C20A C21A 1.41(3) .
C20A O17A 1.45(2) .
C20A H20A 0.9900 .
C20A H20B 0.9900 .
C20B C21B 1.41(3) .
C20B O17B 1.46(3) .
C20B H20C 0.9900 .
C20B H20D 0.9900 .
C21A O18A 1.47(3) .
C21A H21A 0.9900 .
C21A H21B 0.9900 .
C21B O18B 1.47(3) .
C21B H21C 0.9900 .
C21B H21D 0.9900 .
C22A O18A 1.39(4) .
C22A H22A 0.9900 .
C22A H22B 0.9900 .
C22B O18B 1.38(4) .
C22B H22C 0.9900 .
C22B H22D 0.9900 .
Co1 O3 2.057(5) .
Co1 O5 2.062(5) .
Co1 O7 2.068(5) .
Co1 O9 2.082(5) .
Co1 O2 2.098(5) .
Co1 O1 2.124(5) .
Co2 O4 2.039(6) .
Co2 O6 2.059(6) .
Co2 O11 2.060(6) .
Co2 O8 2.061(6) .
Co2 O1 2.142(5) .
Co2 O13 2.150(5) .
O1 H11O 0.85(2) .
O1 H12O 0.85(2) .
O3 H31O 0.85(2) .
O3 H32O 0.85(2) .
O4 H41O 0.85(2) .
O4 H42O 0.84(2) .
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
O1 H11O O10 0.85(2) 1.78(3) 2.615(7) 167(8) .
O1 H12O O12 0.85(2) 1.82(4) 2.583(7) 149(7) .
O3 H31O O15 0.85(2) 1.88(2) 2.721(7) 173(7) 1_455
O3 H32O O14 0.85(2) 1.95(4) 2.751(8) 157(8) 1_556
O4 H41O O16 0.85(2) 1.85(3) 2.684(8) 169(10) .
O4 H42O O17A 0.84(2) 2.20(9) 2.681(16) 117(8) 4_566
O4 H42O O18A 0.84(2) 2.28(9) 2.83(3) 124(8) .
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
O6 C3 C4 Cl2 -29.4(9) .
O5 C3 C4 Cl2 153.6(6) .
O6 C3 C4 Cl3 90.2(7) .
O5 C3 C4 Cl3 -86.8(7) .
O6 C3 C4 Cl1 -152.3(6) .
O5 C3 C4 Cl1 30.7(9) .
O8 C5 C6 Cl5 25.9(8) .
O7 C5 C6 Cl5 -156.2(5) .
O8 C5 C6 Cl6 148.1(6) .
O7 C5 C6 Cl6 -34.0(8) .
O8 C5 C6 Cl4 -94.3(7) .
O7 C5 C6 Cl4 83.6(7) .
O10 C7 C8 Cl7 10.6(9) .
O9 C7 C8 Cl7 -168.7(5) .
O10 C7 C8 Cl9 133.0(7) .
O9 C7 C8 Cl9 -46.2(8) .
O10 C7 C8 Cl8 -107.5(7) .
O9 C7 C8 Cl8 73.2(7) .
O12 C9 C10 Cl12 129.5(7) .
O11 C9 C10 Cl12 -51.8(8) .
O12 C9 C10 Cl11 -110.7(7) .
O11 C9 C10 Cl11 68.0(8) .
O12 C9 C10 Cl10 8.1(9) .
O11 C9 C10 Cl10 -173.2(6) .
O13 C11B C12 O14 -53.4(16) .
O13 C11B C12 C11A 56.8(11) .
O13 C11A C12 C11B -56.0(11) .
O13 C11A C12 O14 39.9(17) .
O14 C13 C14A O13 -40.8(19) .
C14B C13 C14A O13 62.9(13) .
O14 C13 C14B O13 42(2) .
C14A C13 C14B O13 -59.2(12) .
O15 C15 C16A O16 54.0(13) .
C16B C15 C16A O16 -48.6(15) .
O15 C15 C16B O16 -49(4) .
C16A C15 C16B O16 51(3) .
C18B C17 C18A O15 48.9(17) .
O16 C17 C18A O15 -56.4(14) .
O16 C17 C18B O15 34(6) .
C18A C17 C18B O15 -58(4) .
O17A C20A C21A O18A -65(3) .
O17B C20B C21B O18B 57(7) .
O17A C19A C22A O18A 52(5) .
O17B C19B C22B O18B -75(6) .
O3 Co1 O1 Co2 -132.9(3) .
O5 Co1 O1 Co2 -44.5(3) .
O7 Co1 O1 Co2 49.1(3) .
O9 Co1 O1 Co2 136.5(3) .
O2 Co1 O1 Co2 49(9) .
O4 Co2 O1 Co1 -135.0(3) .
O6 Co2 O1 Co1 46.2(3) .
O11 Co2 O1 Co1 135.1(3) .
O8 Co2 O1 Co1 -47.4(3) .
O13 Co2 O1 Co1 75(4) .
C2 C1 O2 C2 -58.2(8) 3_557
C2 C1 O2 Co1 101.1(6) 3_557
C1 C2 O2 C1 58.4(8) 3_557
C1 C2 O2 Co1 -101.2(6) 3_557
O3 Co1 O2 C1 60.8(5) .
O5 Co1 O2 C1 -27.6(5) .
O7 Co1 O2 C1 -121.2(5) .
O9 Co1 O2 C1 151.3(5) .
O1 Co1 O2 C1 -121(9) .
O3 Co1 O2 C2 -142.4(5) .
O5 Co1 O2 C2 129.3(5) .
O7 Co1 O2 C2 35.6(5) .
O9 Co1 O2 C2 -51.9(5) .
O1 Co1 O2 C2 36(9) .
O6 C3 O5 Co1 -16.4(13) .
C4 C3 O5 Co1 160.1(5) .
O3 Co1 O5 C3 118.8(7) .
O7 Co1 O5 C3 -61.6(7) .
O9 Co1 O5 C3 -159.0(15) .
O2 Co1 O5 C3 -150.0(7) .
O1 Co1 O5 C3 28.6(7) .
O5 C3 O6 Co2 21.3(13) .
C4 C3 O6 Co2 -155.1(6) .
O4 Co2 O6 C3 160(3) .
O11 Co2 O6 C3 -126.0(8) .
O8 Co2 O6 C3 58.0(8) .
O1 Co2 O6 C3 -35.6(8) .
O13 Co2 O6 C3 146.1(8) .
O8 C5 O7 Co1 5.6(13) .
C6 C5 O7 Co1 -171.8(5) .
O3 Co1 O7 C5 -130(7) .
O5 Co1 O7 C5 62.5(7) .
O9 Co1 O7 C5 -124.8(7) .
O2 Co1 O7 C5 149.0(7) .
O1 Co1 O7 C5 -31.0(7) .
O7 C5 O8 Co2 1.1(13) .
C6 C5 O8 Co2 178.6(5) .
O4 Co2 O8 C5 112.7(7) .
O6 Co2 O8 C5 -71.3(7) .
O11 Co2 O8 C5 168(3) .
O1 Co2 O8 C5 20.9(7) .
O13 Co2 O8 C5 -156.3(7) .
O10 C7 O9 Co1 18.7(12) .
C8 C7 O9 Co1 -162.2(5) .
O3 Co1 O9 C7 -111.8(6) .
O5 Co1 O9 C7 166.2(15) .
O7 Co1 O9 C7 68.4(6) .
O2 Co1 O9 C7 157.2(6) .
O1 Co1 O9 C7 -21.5(6) .
O12 C9 O11 Co2 18.9(12) .
C10 C9 O11 Co2 -159.6(5) .
O4 Co2 O11 C9 -115.8(6) .
O6 Co2 O11 C9 68.1(6) .
O8 Co2 O11 C9 -171(3) .
O1 Co2 O11 C9 -23.9(6) .
O13 Co2 O11 C9 153.2(6) .
C13 C14A O13 C11A 58.6(16) .
C13 C14A O13 C11B 13.6(18) .
C13 C14A O13 C14B -60.5(13) .
C13 C14A O13 Co2 -148.8(9) .
C12 C11A O13 C14A -56.8(14) .
C12 C11A O13 C11B 53.2(11) .
C12 C11A O13 C14B -19.0(18) .
C12 C11A O13 Co2 151.1(8) .
C12 C11B O13 C14A 30.4(18) .
C12 C11B O13 C11A -58.3(11) .
C12 C11B O13 C14B 66.1(15) .
C12 C11B O13 Co2 -166.8(9) .
C13 C14B O13 C14A 60.4(12) .
C13 C14B O13 C11A -18(2) .
C13 C14B O13 C11B -58.4(17) .
C13 C14B O13 Co2 171.6(12) .
O4 Co2 O13 C14A -106.5(10) .
O6 Co2 O13 C14A 72.5(10) .
O11 Co2 O13 C14A -16.6(10) .
O8 Co2 O13 C14A 166.1(10) .
O1 Co2 O13 C14A 43(4) .
O4 Co2 O13 C11A 42.3(9) .
O6 Co2 O13 C11A -138.7(9) .
O11 Co2 O13 C11A 132.2(9) .
O8 Co2 O13 C11A -45.1(9) .
O1 Co2 O13 C11A -168(4) .
O4 Co2 O13 C11B 91.4(9) .
O6 Co2 O13 C11B -89.6(9) .
O11 Co2 O13 C11B -178.7(9) .
O8 Co2 O13 C11B 4.0(9) .
O1 Co2 O13 C11B -119(4) .
O4 Co2 O13 C14B -146.9(11) .
O6 Co2 O13 C14B 32.1(11) .
O11 Co2 O13 C14B -57.0(11) .
O8 Co2 O13 C14B 125.8(11) .
O1 Co2 O13 C14B 3(4) .
C14B C13 O14 C12 -24.9(19) .
C14A C13 O14 C12 20.6(18) .
C11B C12 O14 C13 29.8(16) .
C11A C12 O14 C13 -21.0(17) .
C17 C18B O15 C15 -35(6) .
C17 C18B O15 C18A 59(4) .
C16B C15 O15 C18B 42(4) .
C16A C15 O15 C18B -10(3) .
C16B C15 O15 C18A -3(3) .
C16A C15 O15 C18A -55.6(12) .
C17 C18A O15 C18B -48.5(16) .
C17 C18A O15 C15 56.0(14) .
C18B C17 O16 C16B -41(4) .
C18A C17 O16 C16B 3(3) .
C18B C17 O16 C16A 14(3) .
C18A C17 O16 C16A 56.9(12) .
C15 C16B O16 C17 48(4) .
C15 C16B O16 C16A -51(3) .
C15 C16A O16 C17 -54.7(12) .
C15 C16A O16 C16B 48.9(14) .
C21A C20A O17A C19A 51(3) .
C22A C19A O17A C20A -42(4) .
C21B C20B O17B C19B -64(8) .
C22B C19B O17B C20B 71(7) .
C19A C22A O18A C21A -58(5) .
C20A C21A O18A C22A 63(4) .
C19B C22B O18B C21B 66(5) .
C20B C21B O18B C22B -56(5) .
