#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:31:00 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179688 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/10/7001044.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_7001044
loop_
_publ_author_name
'Chetcuti, Michael J.'
'Devoille, Aline M. J.'
'Othman, Amel Ben'
'Souane, Rachid'
'Thuéry, Pierre'
'Vicens, Jacques'
_publ_section_title
;
 Synthesis of mono-, di- and tetra-alkyne functionalized
 calix[4]arenes: Reactions of these multipodal ligands with dicobalt
 octacarbonyl to give complexes which contain up to eight cobalt atoms
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2999
_journal_page_last               3008
_journal_paper_doi               10.1039/b821144b
_journal_year                    2009
_chemical_formula_moiety         'C62 H60 Co4 O16'
_chemical_formula_sum            'C62 H60 Co4 O16'
_chemical_formula_weight         1296.82
_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                 121.9700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5746(3)
_cell_length_b                   25.3144(4)
_cell_length_c                   20.2062(4)
_cell_measurement_reflns_used    36254
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.131
_cell_measurement_theta_min      0.998
_cell_volume                     6324.3(2)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47386
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  0.80804
_exptl_absorpt_correction_T_min  0.67564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.338
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         16873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0633
_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)+(0.1021P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.2000
_reflns_number_gt                9099
_reflns_number_total             16873
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b821144b.txt
_cod_data_source_block           6
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7001044
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 0.3604(3) -0.29559(13) 0.7873(2) 0.0317(8) Uani 1 1 d . . .
C2 C 0.3875(3) -0.24231(13) 0.80106(18) 0.0283(7) Uani 1 1 d . . .
C3 C 0.4938(3) -0.22596(13) 0.85114(18) 0.0304(8) Uani 1 1 d . . .
C4 C 0.5720(3) -0.26495(14) 0.8896(2) 0.0370(9) Uani 1 1 d . . .
H4 H 0.6448 -0.2544 0.9246 0.044 Uiso 1 1 calc R . .
C5 C 0.5484(3) -0.31845(14) 0.8792(2) 0.0407(9) Uani 1 1 d . A .
C6 C 0.4417(3) -0.33284(14) 0.8267(2) 0.0395(9) Uani 1 1 d . . .
H6 H 0.4238 -0.3693 0.8175 0.047 Uiso 1 1 calc R . .
C7 C 0.6358(3) -0.36024(16) 0.9188(3) 0.0532(11) Uani 1 1 d . . .
C8 C 0.6024(11) -0.4025(6) 0.9627(9) 0.0834(18) Uani 0.50 1 d P A 1
H8A H 0.5376 -0.4218 0.9239 0.125 Uiso 0.50 1 calc PR A 1
H8B H 0.5875 -0.3839 0.9985 0.125 Uiso 0.50 1 calc PR A 1
H8C H 0.6619 -0.4275 0.9922 0.125 Uiso 0.50 1 calc PR A 1
C9 C 0.7454(9) -0.3352(5) 0.9945(7) 0.0834(18) Uani 0.50 1 d P A 1
H9A H 0.7946 -0.3638 1.0258 0.125 Uiso 0.50 1 calc PR A 1
H9B H 0.7256 -0.3149 1.0263 0.125 Uiso 0.50 1 calc PR A 1
H9C H 0.7815 -0.3119 0.9763 0.125 Uiso 0.50 1 calc PR A 1
C10 C 0.6549(10) -0.3851(5) 0.8633(8) 0.0834(18) Uani 0.50 1 d P A 1
H10A H 0.6984 -0.4170 0.8864 0.125 Uiso 0.50 1 calc PR A 1
H10B H 0.6938 -0.3606 0.8491 0.125 Uiso 0.50 1 calc PR A 1
H10C H 0.5856 -0.3946 0.8165 0.125 Uiso 0.50 1 calc PR A 1
C8B C 0.6327(12) -0.3873(6) 0.9823(9) 0.0834(18) Uani 0.50 1 d P A 2
H8B1 H 0.5609 -0.4028 0.9617 0.125 Uiso 0.50 1 calc PR A 2
H8B2 H 0.6475 -0.3617 1.0232 0.125 Uiso 0.50 1 calc PR A 2
H8B3 H 0.6875 -0.4152 1.0042 0.125 Uiso 0.50 1 calc PR A 2
C9B C 0.7472(9) -0.3401(5) 0.9438(7) 0.0834(18) Uani 0.50 1 d P A 2
H9B1 H 0.8018 -0.3656 0.9793 0.125 Uiso 0.50 1 calc PR A 2
H9B2 H 0.7597 -0.3061 0.9705 0.125 Uiso 0.50 1 calc PR A 2
H9B3 H 0.7524 -0.3355 0.8977 0.125 Uiso 0.50 1 calc PR A 2
C10B C 0.6100(10) -0.4087(5) 0.8595(8) 0.0834(18) Uani 0.50 1 d P A 2
H10D H 0.5817 -0.3948 0.8068 0.125 Uiso 0.50 1 calc PR A 2
H10E H 0.5561 -0.4320 0.8592 0.125 Uiso 0.50 1 calc PR A 2
H10F H 0.6765 -0.4286 0.8764 0.125 Uiso 0.50 1 calc PR A 2
C11 C 0.5280(3) -0.16822(14) 0.8599(2) 0.0352(8) Uani 1 1 d . . .
H11A H 0.4647 -0.1458 0.8251 0.042 Uiso 1 1 calc R . .
H11B H 0.5582 -0.1565 0.9144 0.042 Uiso 1 1 calc R . .
C12 C 0.6127(3) -0.16315(13) 0.8384(2) 0.0315(8) Uani 1 1 d . . .
C13 C 0.5818(3) -0.16547(13) 0.76078(19) 0.0311(8) Uani 1 1 d . . .
C14 C 0.6590(3) -0.16785(13) 0.7403(2) 0.0336(8) Uani 1 1 d . . .
C15 C 0.7678(3) -0.16751(14) 0.7998(2) 0.0383(9) Uani 1 1 d . . .
H15 H 0.8205 -0.1693 0.7859 0.046 Uiso 1 1 calc R . .
C16 C 0.8026(3) -0.16480(14) 0.8774(2) 0.0392(9) Uani 1 1 d . B .
C17 C 0.7220(3) -0.16251(13) 0.8956(2) 0.0360(8) Uani 1 1 d . . .
H17 H 0.7431 -0.1605 0.9488 0.043 Uiso 1 1 calc R . .
C18 C 0.9237(3) -0.16725(18) 0.9417(2) 0.0513(11) Uani 1 1 d . . .
C19 C 0.9453(10) -0.1759(5) 1.0215(9) 0.0717(16) Uani 0.50 1 d P B 1
H19A H 1.0235 -0.1773 1.0589 0.108 Uiso 0.50 1 calc PR B 1
H19B H 0.9123 -0.2093 1.0229 0.108 Uiso 0.50 1 calc PR B 1
H19C H 0.9142 -0.1467 1.0353 0.108 Uiso 0.50 1 calc PR B 1
C20 C 0.9731(11) -0.1110(6) 0.9323(11) 0.0717(16) Uani 0.50 1 d P B 1
H20A H 1.0520 -0.1112 0.9670 0.108 Uiso 0.50 1 calc PR B 1
H20B H 0.9429 -0.0816 0.9463 0.108 Uiso 0.50 1 calc PR B 1
H20C H 0.9537 -0.1070 0.8782 0.108 Uiso 0.50 1 calc PR B 1
C21 C 0.9821(8) -0.2102(5) 0.9198(7) 0.0717(16) Uani 0.50 1 d P B 1
H21A H 0.9810 -0.1988 0.8730 0.108 Uiso 0.50 1 calc PR B 1
H21B H 0.9442 -0.2440 0.9096 0.108 Uiso 0.50 1 calc PR B 1
H21C H 1.0571 -0.2142 0.9632 0.108 Uiso 0.50 1 calc PR B 1
C19B C 0.9439(10) -0.1529(5) 1.0221(9) 0.0717(16) Uani 0.50 1 d P B 2
H19D H 1.0189 -0.1612 1.0624 0.108 Uiso 0.50 1 calc PR B 2
H19E H 0.8947 -0.1732 1.0316 0.108 Uiso 0.50 1 calc PR B 2
H19F H 0.9308 -0.1150 1.0235 0.108 Uiso 0.50 1 calc PR B 2
C20B C 0.9860(11) -0.1273(6) 0.9309(11) 0.0717(16) Uani 0.50 1 d P B 2
H20D H 0.9383 -0.0982 0.8997 0.108 Uiso 0.50 1 calc PR B 2
H20E H 1.0187 -0.1429 0.9037 0.108 Uiso 0.50 1 calc PR B 2
H20F H 1.0431 -0.1140 0.9818 0.108 Uiso 0.50 1 calc PR B 2
C21B C 0.9621(8) -0.2223(5) 0.9452(7) 0.0717(16) Uani 0.50 1 d P B 2
H21D H 0.9382 -0.2344 0.8924 0.108 Uiso 0.50 1 calc PR B 2
H21E H 0.9320 -0.2455 0.9679 0.108 Uiso 0.50 1 calc PR B 2
H21F H 1.0412 -0.2232 0.9776 0.108 Uiso 0.50 1 calc PR B 2
C22 C 0.6272(3) -0.17284(14) 0.6551(2) 0.0361(8) Uani 1 1 d . . .
H22A H 0.5691 -0.1472 0.6228 0.043 Uiso 1 1 calc R . .
H22B H 0.6904 -0.1640 0.6512 0.043 Uiso 1 1 calc R . .
C23 C 0.5882(3) -0.22838(13) 0.62303(19) 0.0316(8) Uani 1 1 d . . .
C24 C 0.4793(3) -0.24054(14) 0.57546(19) 0.0317(8) Uani 1 1 d . . .
C25 C 0.4426(3) -0.29149(14) 0.55157(18) 0.0317(8) Uani 1 1 d . . .
C26 C 0.5193(3) -0.33076(14) 0.57412(19) 0.0349(8) Uani 1 1 d . . .
H26 H 0.4956 -0.3659 0.5571 0.042 Uiso 1 1 calc R . .
C27 C 0.6292(3) -0.32125(14) 0.62036(19) 0.0341(8) Uani 1 1 d . C .
C28 C 0.6618(3) -0.26922(14) 0.6444(2) 0.0346(8) Uani 1 1 d . . .
H28 H 0.7368 -0.2616 0.6764 0.041 Uiso 1 1 calc R . .
C29 C 0.7112(3) -0.36707(15) 0.6466(2) 0.0396(9) Uani 1 1 d . . .
C30 C 0.8226(9) -0.3515(4) 0.7196(7) 0.0714(14) Uani 0.50 1 d P C 1
H30A H 0.8718 -0.3818 0.7363 0.107 Uiso 0.50 1 calc PR C 1
H30B H 0.8126 -0.3409 0.7620 0.107 Uiso 0.50 1 calc PR C 1
H30C H 0.8535 -0.3220 0.7064 0.107 Uiso 0.50 1 calc PR C 1
C31 C 0.7114(9) -0.3886(4) 0.5796(7) 0.0714(14) Uani 0.50 1 d P C 1
H31A H 0.7492 -0.3642 0.5643 0.107 Uiso 0.50 1 calc PR C 1
H31B H 0.6367 -0.3933 0.5359 0.107 Uiso 0.50 1 calc PR C 1
H31C H 0.7484 -0.4229 0.5936 0.107 Uiso 0.50 1 calc PR C 1
C32 C 0.6739(9) -0.4131(5) 0.6792(7) 0.0714(14) Uani 0.50 1 d P C 1
H32A H 0.7301 -0.4404 0.7022 0.107 Uiso 0.50 1 calc PR C 1
H32B H 0.6066 -0.4284 0.6366 0.107 Uiso 0.50 1 calc PR C 1
H32C H 0.6618 -0.3992 0.7192 0.107 Uiso 0.50 1 calc PR C 1
C30B C 0.8247(9) -0.3511(4) 0.6795(7) 0.0714(14) Uani 0.50 1 d P C 2
H30D H 0.8715 -0.3823 0.6992 0.107 Uiso 0.50 1 calc PR C 2
H30E H 0.8462 -0.3261 0.7224 0.107 Uiso 0.50 1 calc PR C 2
H30F H 0.8319 -0.3342 0.6388 0.107 Uiso 0.50 1 calc PR C 2
C31B C 0.6753(9) -0.4084(4) 0.5771(7) 0.0714(14) Uani 0.50 1 d P C 2
H31D H 0.6540 -0.3892 0.5289 0.107 Uiso 0.50 1 calc PR C 2
H31E H 0.6141 -0.4293 0.5697 0.107 Uiso 0.50 1 calc PR C 2
H31F H 0.7360 -0.4319 0.5901 0.107 Uiso 0.50 1 calc PR C 2
C32B C 0.7056(9) -0.3991(5) 0.7083(7) 0.0714(14) Uani 0.50 1 d P C 2
H32D H 0.7484 -0.4315 0.7196 0.107 Uiso 0.50 1 calc PR C 2
H32E H 0.6302 -0.4084 0.6889 0.107 Uiso 0.50 1 calc PR C 2
H32F H 0.7348 -0.3781 0.7560 0.107 Uiso 0.50 1 calc PR C 2
C33 C 0.3230(3) -0.30621(15) 0.50771(19) 0.0388(9) Uani 1 1 d . . .
H33A H 0.2789 -0.2736 0.4896 0.047 Uiso 1 1 calc R . .
H33B H 0.3051 -0.3274 0.4612 0.047 Uiso 1 1 calc R . .
C34 C 0.2941(3) -0.33753(13) 0.55815(18) 0.0306(8) Uani 1 1 d . . .
C35 C 0.2750(2) -0.31223(13) 0.61067(19) 0.0305(8) Uani 1 1 d . . .
C36 C 0.2560(3) -0.34141(13) 0.6607(2) 0.0317(8) Uani 1 1 d . . .
C37 C 0.2569(3) -0.39604(13) 0.6570(2) 0.0334(8) Uani 1 1 d . . .
H37 H 0.2438 -0.4159 0.6910 0.040 Uiso 1 1 calc R . .
C38 C 0.2764(3) -0.42310(13) 0.6055(2) 0.0328(8) Uani 1 1 d . . .
C39 C 0.2946(3) -0.39235(14) 0.55652(19) 0.0343(8) Uani 1 1 d . . .
H39 H 0.3078 -0.4095 0.5206 0.041 Uiso 1 1 calc R . .
C40 C 0.2823(3) -0.48390(15) 0.6040(2) 0.0471(10) Uani 1 1 d . . .
C41 C 0.3955(4) -0.50022(18) 0.6235(4) 0.0813(17) Uani 1 1 d . . .
H41A H 0.4104 -0.4838 0.5862 0.122 Uiso 1 1 calc R . .
H41B H 0.3987 -0.5387 0.6202 0.122 Uiso 1 1 calc R . .
H41C H 0.4497 -0.4886 0.6764 0.122 Uiso 1 1 calc R . .
C42 C 0.1990(5) -0.50414(18) 0.5221(3) 0.0805(17) Uani 1 1 d . . .
H42A H 0.1263 -0.4935 0.5083 0.121 Uiso 1 1 calc R . .
H42B H 0.2028 -0.5428 0.5212 0.121 Uiso 1 1 calc R . .
H42C H 0.2146 -0.4891 0.4843 0.121 Uiso 1 1 calc R . .
C43 C 0.2620(4) -0.51037(16) 0.6626(3) 0.0672(14) Uani 1 1 d . . .
H43A H 0.3135 -0.4968 0.7150 0.101 Uiso 1 1 calc R . .
H43B H 0.2713 -0.5486 0.6616 0.101 Uiso 1 1 calc R . .
H43C H 0.1881 -0.5027 0.6490 0.101 Uiso 1 1 calc R . .
C44 C 0.2476(3) -0.31414(15) 0.7234(2) 0.0386(9) Uani 1 1 d . . .
H44A H 0.2181 -0.3388 0.7456 0.046 Uiso 1 1 calc R . .
H44B H 0.1982 -0.2835 0.7011 0.046 Uiso 1 1 calc R . .
C45 C 0.2643(3) -0.19558(14) 0.8144(2) 0.0351(8) Uani 1 1 d . . .
H45A H 0.3257 -0.1889 0.8681 0.042 Uiso 1 1 calc R . .
H45B H 0.2273 -0.2281 0.8154 0.042 Uiso 1 1 calc R . .
C46 C 0.1881(3) -0.15091(13) 0.78956(19) 0.0312(8) Uani 1 1 d . . .
C47 C 0.1306(3) -0.12756(14) 0.8157(2) 0.0341(8) Uani 1 1 d . . .
H47 H 0.1196 -0.1329 0.8600 0.041 Uiso 1 1 calc R . .
C48 C -0.0237(4) -0.19382(19) 0.6873(3) 0.0732(16) Uani 1 1 d . . .
C49 C -0.0693(4) -0.09016(19) 0.6796(3) 0.0615(13) Uani 1 1 d . . .
C50 C 0.0493(4) -0.1348(2) 0.6178(3) 0.0721(15) Uani 1 1 d . . .
C51 C 0.3239(4) -0.06267(16) 0.8738(2) 0.0477(10) Uani 1 1 d . . .
C52 C 0.2372(5) -0.0615(2) 0.7182(3) 0.0806(17) Uani 1 1 d . . .
C53 C 0.1225(4) -0.01897(18) 0.7830(4) 0.0787(18) Uani 1 1 d . . .
C54 C 0.3683(3) -0.17359(14) 0.48446(19) 0.0336(8) Uani 1 1 d . . .
H54A H 0.3350 -0.1990 0.4406 0.040 Uiso 1 1 calc R . .
H54B H 0.4306 -0.1566 0.4861 0.040 Uiso 1 1 calc R . .
C55 C 0.2873(3) -0.13283(13) 0.47453(19) 0.0316(8) Uani 1 1 d . . .
C56 C 0.2287(3) -0.12450(14) 0.5064(2) 0.0362(8) Uani 1 1 d . . .
H56 H 0.2205 -0.1415 0.5476 0.043 Uiso 1 1 calc R . .
C57 C 0.0979(4) -0.1794(2) 0.3578(3) 0.0640(13) Uani 1 1 d . . .
C58 C 0.0191(4) -0.0876(2) 0.3896(3) 0.0646(13) Uani 1 1 d . . .
C59 C 0.1384(4) -0.0846(2) 0.3124(3) 0.0630(14) Uani 1 1 d . . .
C60 C 0.1924(4) -0.00927(18) 0.4955(3) 0.0582(12) Uani 1 1 d . . .
C61 C 0.3382(4) -0.02793(19) 0.4402(3) 0.0641(13) Uani 1 1 d . . .
C62 C 0.3998(4) -0.04954(17) 0.5905(3) 0.0577(12) Uani 1 1 d . . .
Co1 Co 0.04232(4) -0.13323(2) 0.70221(3) 0.03800(15) Uani 1 1 d . . .
Co2 Co 0.19647(4) -0.074014(19) 0.78467(3) 0.03806(15) Uani 1 1 d . . .
Co3 Co 0.13878(4) -0.11419(2) 0.39388(3) 0.04236(16) Uani 1 1 d . . .
Co4 Co 0.28373(4) -0.05761(2) 0.49308(3) 0.04181(16) Uani 1 1 d . . .
O1 O 0.30570(17) -0.20426(8) 0.76475(12) 0.0288(5) Uani 1 1 d . . .
O2 O 0.47198(18) -0.16569(10) 0.70738(13) 0.0368(6) Uani 1 1 d . . .
H2O H 0.4598 -0.1767 0.6642 0.044 Uiso 1 1 calc R . .
O3 O 0.40271(18) -0.19998(9) 0.55669(13) 0.0343(6) Uani 1 1 d . . .
O4 O 0.2738(2) -0.25797(9) 0.61116(14) 0.0358(6) Uani 1 1 d . . .
H4O H 0.2731 -0.2473 0.6503 0.043 Uiso 1 1 calc R . .
O5 O -0.0664(4) -0.2335(2) 0.6767(3) 0.1128(8) Uani 1 1 d . . .
O6 O -0.1396(3) -0.06334(17) 0.6690(2) 0.1006(15) Uani 1 1 d . . .
O7 O 0.0539(4) -0.13488(19) 0.5627(3) 0.1128(8) Uani 1 1 d . . .
O8 O 0.4045(3) -0.05578(14) 0.92960(19) 0.0723(10) Uani 1 1 d . . .
O9 O 0.2665(4) -0.05397(19) 0.6758(3) 0.1128(8) Uani 1 1 d . . .
O10 O 0.0716(4) 0.0157(2) 0.7864(3) 0.1128(8) Uani 1 1 d . . .
O11 O 0.0794(3) -0.22245(15) 0.3375(2) 0.0918(13) Uani 1 1 d . . .
O12 O -0.0543(3) -0.07137(18) 0.3888(2) 0.0969(14) Uani 1 1 d . . .
O13 O 0.1403(4) -0.06486(16) 0.2633(2) 0.0950(14) Uani 1 1 d . . .
O14 O 0.1318(3) 0.01911(13) 0.4944(3) 0.0865(12) Uani 1 1 d . . .
O15 O 0.3736(3) -0.01106(17) 0.4061(3) 0.1046(15) Uani 1 1 d . . .
O16 O 0.4731(3) -0.04495(15) 0.6515(2) 0.0876(12) Uani 1 1 d . . .
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'
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
_geom_angle_publ_flag
C6 C1 C2 118.5(3) . . ?
C6 C1 C44 119.0(3) . . ?
C2 C1 C44 122.0(3) . . ?
C1 C2 C3 121.5(3) . . ?
C1 C2 O1 119.3(3) . . ?
C3 C2 O1 119.2(3) . . ?
C2 C3 C4 117.5(3) . . ?
C2 C3 C11 122.6(3) . . ?
C4 C3 C11 119.6(3) . . ?
C5 C4 C3 122.9(3) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C4 C5 C6 117.4(3) . . ?
C4 C5 C7 122.0(4) . . ?
C6 C5 C7 120.5(3) . . ?
C1 C6 C5 122.0(3) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C10 C7 C8B 125.8(8) . . ?
C10 C7 C9B 77.9(7) . . ?
C8B C7 C9B 112.9(8) . . ?
C10 C7 C5 110.4(5) . . ?
C8B C7 C5 112.2(7) . . ?
C9B C7 C5 113.2(5) . . ?
C8B C7 C10B 101.0(8) . . ?
C9B C7 C10B 106.9(7) . . ?
C5 C7 C10B 109.7(5) . . ?
C10 C7 C8 112.1(8) . . ?
C9B C7 C8 128.4(7) . . ?
C5 C7 C8 109.7(6) . . ?
C10B C7 C8 83.4(7) . . ?
C10 C7 C9 113.6(7) . . ?
C8B C7 C9 80.4(7) . . ?
C5 C7 C9 110.7(5) . . ?
C10B C7 C9 135.5(6) . . ?
C8 C7 C9 99.9(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
C7 C8B H8B1 109.5 . . ?
C7 C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7 C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C7 C9B H9B1 109.5 . . ?
C7 C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7 C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C7 C10B H10D 109.5 . . ?
C7 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C7 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C12 C11 C3 108.3(3) . . ?
C12 C11 H11A 110.0 . . ?
C3 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
C3 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C13 C12 C17 119.1(3) . . ?
C13 C12 C11 119.7(3) . . ?
C17 C12 C11 120.8(3) . . ?
O2 C13 C12 115.7(3) . . ?
O2 C13 C14 123.7(3) . . ?
C12 C13 C14 120.6(3) . . ?
C13 C14 C15 118.2(3) . . ?
C13 C14 C22 121.8(3) . . ?
C15 C14 C22 120.0(3) . . ?
C16 C15 C14 123.5(4) . . ?
C16 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C15 C16 C17 116.5(3) . . ?
C15 C16 C18 121.9(4) . . ?
C17 C16 C18 121.4(3) . . ?
C12 C17 C16 122.0(3) . . ?
C12 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C20B C18 C19 118.5(9) . . ?
C20B C18 C21B 114.2(7) . . ?
C19 C18 C21B 87.3(7) . . ?
C20B C18 C19B 102.1(10) . . ?
C21B C18 C19B 108.4(7) . . ?
C20B C18 C16 111.9(6) . . ?
C19 C18 C16 114.3(6) . . ?
C21B C18 C16 108.1(5) . . ?
C19B C18 C16 112.1(6) . . ?
C20B C18 C21 87.9(7) . . ?
C19 C18 C21 111.5(7) . . ?
C19B C18 C21 129.1(7) . . ?
C16 C18 C21 109.7(5) . . ?
C19 C18 C20 113.4(9) . . ?
C21B C18 C20 129.5(8) . . ?
C19B C18 C20 93.8(8) . . ?
C16 C18 C20 104.0(5) . . ?
C21 C18 C20 103.2(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
C18 C19B H19D 109.5 . . ?
C18 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18 C20B H20D 109.5 . . ?
C18 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C18 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C18 C21B H21D 109.5 . . ?
C18 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C18 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23 C22 C14 112.0(3) . . ?
C23 C22 H22A 109.2 . . ?
C14 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C14 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C28 C23 C24 117.6(3) . . ?
C28 C23 C22 120.2(3) . . ?
C24 C23 C22 122.1(3) . . ?
C25 C24 C23 122.6(3) . . ?
C25 C24 O3 118.7(3) . . ?
C23 C24 O3 118.4(3) . . ?
C26 C25 C24 117.4(3) . . ?
C26 C25 C33 119.5(3) . . ?
C24 C25 C33 122.9(3) . . ?
C25 C26 C27 123.0(3) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C26 C27 C28 117.2(3) . . ?
C26 C27 C29 120.7(3) . . ?
C28 C27 C29 122.1(3) . . ?
C23 C28 C27 122.1(3) . . ?
C23 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C31 C29 C30B 88.2(7) . . ?
C31 C29 C32B 125.9(7) . . ?
C30B C29 C32B 108.0(6) . . ?
C31 C29 C27 110.1(5) . . ?
C30B C29 C27 115.3(5) . . ?
C32B C29 C27 108.3(5) . . ?
C31 C29 C30 117.3(7) . . ?
C32B C29 C30 80.8(6) . . ?
C27 C29 C30 111.3(5) . . ?
C31 C29 C32 106.4(7) . . ?
C30B C29 C32 124.7(6) . . ?
C27 C29 C32 109.0(5) . . ?
C30 C29 C32 102.0(6) . . ?
C30B C29 C31B 110.0(7) . . ?
C32B C29 C31B 103.7(6) . . ?
C27 C29 C31B 110.9(5) . . ?
C30 C29 C31B 133.4(6) . . ?
C32 C29 C31B 81.9(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
C29 C30B H30D 109.5 . . ?
C29 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29 C31B H31D 109.5 . . ?
C29 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C29 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C29 C32B H32D 109.5 . . ?
C29 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C29 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C34 C33 C25 112.1(3) . . ?
C34 C33 H33A 109.2 . . ?
C25 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C25 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C39 C34 C35 119.0(3) . . ?
C39 C34 C33 120.0(3) . . ?
C35 C34 C33 120.8(3) . . ?
O4 C35 C34 118.4(3) . . ?
O4 C35 C36 121.1(3) . . ?
C34 C35 C36 120.5(3) . . ?
C37 C36 C35 118.6(3) . . ?
C37 C36 C44 120.7(3) . . ?
C35 C36 C44 120.3(3) . . ?
C36 C37 C38 122.8(3) . . ?
C36 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
C39 C38 C37 116.5(3) . . ?
C39 C38 C40 120.7(3) . . ?
C37 C38 C40 122.7(3) . . ?
C34 C39 C38 122.5(3) . . ?
C34 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C43 C40 C42 108.9(4) . . ?
C43 C40 C41 107.9(4) . . ?
C42 C40 C41 108.4(4) . . ?
C43 C40 C38 112.8(3) . . ?
C42 C40 C38 109.5(3) . . ?
C41 C40 C38 109.1(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C44 C1 108.7(3) . . ?
C36 C44 H44A 109.9 . . ?
C1 C44 H44A 109.9 . . ?
C36 C44 H44B 109.9 . . ?
C1 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
O1 C45 C46 113.6(3) . . ?
O1 C45 H45A 108.8 . . ?
C46 C45 H45A 108.8 . . ?
O1 C45 H45B 108.8 . . ?
C46 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C47 C46 C45 136.1(3) . . ?
C47 C46 Co2 69.5(2) . . ?
C45 C46 Co2 136.4(3) . . ?
C47 C46 Co1 69.5(2) . . ?
C45 C46 Co1 137.9(3) . . ?
Co2 C46 Co1 78.15(12) . . ?
C46 C47 Co2 70.3(2) . . ?
C46 C47 Co1 70.5(2) . . ?
Co2 C47 Co1 78.70(14) . . ?
C46 C47 H47 136.4 . . ?
Co2 C47 H47 136.4 . . ?
Co1 C47 H47 136.4 . . ?
O5 C48 Co1 178.8(6) . . ?
O6 C49 Co1 176.4(5) . . ?
O7 C50 Co1 178.7(6) . . ?
O8 C51 Co2 179.3(5) . . ?
O9 C52 Co2 178.2(6) . . ?
O10 C53 Co2 174.3(6) . . ?
O3 C54 C55 106.4(3) . . ?
O3 C54 H54A 110.4 . . ?
C55 C54 H54A 110.4 . . ?
O3 C54 H54B 110.4 . . ?
C55 C54 H54B 110.4 . . ?
H54A C54 H54B 108.6 . . ?
C56 C55 C54 134.9(3) . . ?
C56 C55 Co4 70.3(2) . . ?
C54 C55 Co4 138.3(3) . . ?
C56 C55 Co3 69.8(2) . . ?
C54 C55 Co3 136.3(2) . . ?
Co4 C55 Co3 78.11(13) . . ?
C55 C56 Co3 70.4(2) . . ?
C55 C56 Co4 69.8(2) . . ?
Co3 C56 Co4 78.17(14) . . ?
C55 C56 H56 136.6 . . ?
Co3 C56 H56 136.6 . . ?
Co4 C56 H56 136.6 . . ?
O11 C57 Co3 175.0(4) . . ?
O12 C58 Co3 178.3(5) . . ?
O13 C59 Co3 177.7(5) . . ?
O14 C60 Co4 176.6(4) . . ?
O15 C61 Co4 177.3(5) . . ?
O16 C62 Co4 179.2(5) . . ?
C48 Co1 C50 97.0(3) . . ?
C48 Co1 C49 98.4(2) . . ?
C50 Co1 C49 106.0(2) . . ?
C48 Co1 C47 103.1(2) . . ?
C50 Co1 C47 142.98(19) . . ?
C49 Co1 C47 101.46(18) . . ?
C48 Co1 C46 100.92(19) . . ?
C50 Co1 C46 106.0(2) . . ?
C49 Co1 C46 140.03(18) . . ?
C47 Co1 C46 40.02(14) . . ?
C48 Co1 Co2 150.28(16) . . ?
C50 Co1 Co2 99.71(17) . . ?
C49 Co1 Co2 100.38(15) . . ?
C47 Co1 Co2 50.55(11) . . ?
C46 Co1 Co2 50.79(10) . . ?
C53 Co2 C52 107.2(3) . . ?
C53 Co2 C51 101.0(2) . . ?
C52 Co2 C51 98.6(2) . . ?
C53 Co2 C47 99.0(2) . . ?
C52 Co2 C47 142.5(2) . . ?
C51 Co2 C47 102.27(16) . . ?
C53 Co2 C46 137.6(2) . . ?
C52 Co2 C46 105.8(2) . . ?
C51 Co2 C46 99.64(16) . . ?
C47 Co2 C46 40.17(15) . . ?
C53 Co2 Co1 97.98(16) . . ?
C52 Co2 Co1 98.51(18) . . ?
C51 Co2 Co1 149.35(13) . . ?
C47 Co2 Co1 50.75(10) . . ?
C46 Co2 Co1 51.06(10) . . ?
C57 Co3 C59 99.9(2) . . ?
C57 Co3 C58 102.6(2) . . ?
C59 Co3 C58 105.2(2) . . ?
C57 Co3 C56 103.10(19) . . ?
C59 Co3 C56 142.6(2) . . ?
C58 Co3 C56 98.08(18) . . ?
C57 Co3 C55 95.75(17) . . ?
C59 Co3 C55 109.09(18) . . ?
C58 Co3 C55 137.34(18) . . ?
C56 Co3 C55 39.82(15) . . ?
C57 Co3 Co4 146.39(14) . . ?
C59 Co3 Co4 95.06(17) . . ?
C58 Co3 Co4 102.17(15) . . ?
C56 Co3 Co4 50.97(11) . . ?
C55 Co3 Co4 50.77(10) . . ?
C61 Co4 C62 98.5(2) . . ?
C61 Co4 C60 107.0(2) . . ?
C62 Co4 C60 99.8(2) . . ?
C61 Co4 C55 103.25(19) . . ?
C62 Co4 C55 102.46(17) . . ?
C60 Co4 C55 138.94(18) . . ?
C61 Co4 C56 141.9(2) . . ?
C62 Co4 C56 99.45(18) . . ?
C60 Co4 C56 102.66(18) . . ?
C55 Co4 C56 39.89(15) . . ?
C61 Co4 Co3 102.59(17) . . ?
C62 Co4 Co3 149.33(14) . . ?
C60 Co4 Co3 95.06(14) . . ?
C55 Co4 Co3 51.12(10) . . ?
C56 Co4 Co3 50.86(10) . . ?
C2 O1 C45 107.2(2) . . ?
C13 O2 H2O 109.5 . . ?
C24 O3 C54 114.4(3) . . ?
C35 O4 H4O 109.5 . . ?
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
C1 C6 1.389(5) . ?
C1 C2 1.391(5) . ?
C1 C44 1.530(5) . ?
C2 C3 1.392(5) . ?
C2 O1 1.400(4) . ?
C3 C4 1.393(5) . ?
C3 C11 1.524(5) . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(5) . ?
C5 C7 1.518(5) . ?
C6 H6 0.9500 . ?
C7 C10 1.436(14) . ?
C7 C8B 1.476(19) . ?
C7 C9B 1.511(13) . ?
C7 C10B 1.614(14) . ?
C7 C8 1.621(18) . ?
C7 C9 1.644(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11 C12 1.517(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.385(5) . ?
C12 C17 1.387(5) . ?
C13 O2 1.378(4) . ?
C13 C14 1.391(5) . ?
C14 C15 1.393(5) . ?
C14 C22 1.533(5) . ?
C15 C16 1.369(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.407(5) . ?
C16 C18 1.543(5) . ?
C17 H17 0.9500 . ?
C18 C20B 1.45(2) . ?
C18 C19 1.486(18) . ?
C18 C21B 1.489(14) . ?
C18 C19B 1.532(17) . ?
C18 C21 1.580(14) . ?
C18 C20 1.65(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22 C23 1.526(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.384(5) . ?
C23 C24 1.387(5) . ?
C24 C25 1.382(5) . ?
C24 O3 1.413(4) . ?
C25 C26 1.381(5) . ?
C25 C33 1.525(5) . ?
C26 C27 1.383(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(5) . ?
C27 C29 1.543(5) . ?
C28 H28 0.9500 . ?
C29 C31 1.461(14) . ?
C29 C30B 1.477(12) . ?
C29 C32B 1.525(14) . ?
C29 C30 1.560(12) . ?
C29 C32 1.570(14) . ?
C29 C31B 1.601(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33 C34 1.516(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.388(5) . ?
C34 C35 1.388(5) . ?
C35 O4 1.374(4) . ?
C35 C36 1.393(5) . ?
C36 C37 1.385(5) . ?
C36 C44 1.503(5) . ?
C37 C38 1.394(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(5) . ?
C38 C40 1.543(5) . ?
C39 H39 0.9500 . ?
C40 C43 1.520(6) . ?
C40 C42 1.533(6) . ?
C40 C41 1.536(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O1 1.434(4) . ?
C45 C46 1.475(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.340(5) . ?
C46 Co2 1.956(3) . ?
C46 Co1 1.964(3) . ?
C47 Co2 1.946(4) . ?
C47 Co1 1.951(4) . ?
C47 H47 1.0000 . ?
C48 O5 1.140(6) . ?
C48 Co1 1.750(5) . ?
C49 O6 1.150(5) . ?
C49 Co1 1.805(5) . ?
C50 O7 1.150(6) . ?
C50 Co1 1.762(5) . ?
C51 O8 1.131(5) . ?
C51 Co2 1.798(4) . ?
C52 O9 1.157(6) . ?
C52 Co2 1.762(5) . ?
C53 O10 1.173(6) . ?
C53 Co2 1.752(5) . ?
C54 O3 1.433(4) . ?
C54 C55 1.500(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.330(5) . ?
C55 Co4 1.947(3) . ?
C55 Co3 1.957(3) . ?
C56 Co3 1.949(4) . ?
C56 Co4 1.952(4) . ?
C56 H56 1.0000 . ?
C57 O11 1.145(5) . ?
C57 Co3 1.776(5) . ?
C58 O12 1.138(5) . ?
C58 Co3 1.828(5) . ?
C59 O13 1.124(6) . ?
C59 Co3 1.806(5) . ?
C60 O14 1.130(5) . ?
C60 Co4 1.827(5) . ?
C61 O15 1.141(6) . ?
C61 Co4 1.799(5) . ?
C62 O16 1.132(5) . ?
C62 Co4 1.803(5) . ?
Co1 Co2 2.4712(7) . ?
Co3 Co4 2.4594(7) . ?
O2 H2O 0.8400 . ?
O4 H4O 0.8400 . ?
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
O2 H2O O3 0.84 1.96 2.791(3) 169.2 .
O4 H4O O1 0.84 2.37 3.189(3) 166.1 .
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
C6 C1 C2 C3 2.0(5) . . . . ?
C44 C1 C2 C3 -170.5(3) . . . . ?
C6 C1 C2 O1 -176.9(3) . . . . ?
C44 C1 C2 O1 10.6(5) . . . . ?
C1 C2 C3 C4 -2.5(5) . . . . ?
O1 C2 C3 C4 176.4(3) . . . . ?
C1 C2 C3 C11 172.5(3) . . . . ?
O1 C2 C3 C11 -8.6(5) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C11 C3 C4 C5 -174.2(3) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C3 C4 C5 C7 177.0(4) . . . . ?
C2 C1 C6 C5 0.1(6) . . . . ?
C44 C1 C6 C5 172.8(4) . . . . ?
C4 C5 C6 C1 -1.6(6) . . . . ?
C7 C5 C6 C1 -177.6(4) . . . . ?
C4 C5 C7 C10 -106.6(7) . . . . ?
C6 C5 C7 C10 69.2(8) . . . . ?
C4 C5 C7 C8B 107.8(7) . . . . ?
C6 C5 C7 C8B -76.4(8) . . . . ?
C4 C5 C7 C9B -21.4(8) . . . . ?
C6 C5 C7 C9B 154.4(7) . . . . ?
C4 C5 C7 C10B -140.8(6) . . . . ?
C6 C5 C7 C10B 35.0(7) . . . . ?
C4 C5 C7 C8 129.3(7) . . . . ?
C6 C5 C7 C8 -54.9(8) . . . . ?
C4 C5 C7 C9 20.0(7) . . . . ?
C6 C5 C7 C9 -164.2(6) . . . . ?
C2 C3 C11 C12 -120.9(3) . . . . ?
C4 C3 C11 C12 54.0(4) . . . . ?
C3 C11 C12 C13 74.7(4) . . . . ?
C3 C11 C12 C17 -97.6(4) . . . . ?
C17 C12 C13 O2 -179.7(3) . . . . ?
C11 C12 C13 O2 7.9(4) . . . . ?
C17 C12 C13 C14 0.9(5) . . . . ?
C11 C12 C13 C14 -171.6(3) . . . . ?
O2 C13 C14 C15 -179.8(3) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
O2 C13 C14 C22 -2.1(5) . . . . ?
C12 C13 C14 C22 177.3(3) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C22 C14 C15 C16 -178.0(3) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C14 C15 C16 C18 177.0(3) . . . . ?
C13 C12 C17 C16 -0.8(5) . . . . ?
C11 C12 C17 C16 171.5(3) . . . . ?
C15 C16 C17 C12 0.2(5) . . . . ?
C18 C16 C17 C12 -176.5(3) . . . . ?
C15 C16 C18 C20B 54.9(8) . . . . ?
C17 C16 C18 C20B -128.5(8) . . . . ?
C15 C16 C18 C19 -166.9(6) . . . . ?
C17 C16 C18 C19 9.6(7) . . . . ?
C15 C16 C18 C21B -71.6(7) . . . . ?
C17 C16 C18 C21B 104.9(6) . . . . ?
C15 C16 C18 C19B 169.0(6) . . . . ?
C17 C16 C18 C19B -14.5(8) . . . . ?
C15 C16 C18 C21 -40.9(7) . . . . ?
C17 C16 C18 C21 135.6(6) . . . . ?
C15 C16 C18 C20 68.9(8) . . . . ?
C17 C16 C18 C20 -114.6(8) . . . . ?
C13 C14 C22 C23 -74.5(4) . . . . ?
C15 C14 C22 C23 103.1(4) . . . . ?
C14 C22 C23 C28 -75.5(4) . . . . ?
C14 C22 C23 C24 101.1(4) . . . . ?
C28 C23 C24 C25 2.4(5) . . . . ?
C22 C23 C24 C25 -174.3(3) . . . . ?
C28 C23 C24 O3 176.5(3) . . . . ?
C22 C23 C24 O3 -0.3(5) . . . . ?
C23 C24 C25 C26 -2.8(5) . . . . ?
O3 C24 C25 C26 -176.8(3) . . . . ?
C23 C24 C25 C33 172.3(3) . . . . ?
O3 C24 C25 C33 -1.8(5) . . . . ?
C24 C25 C26 C27 1.6(5) . . . . ?
C33 C25 C26 C27 -173.6(3) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C25 C26 C27 C29 177.4(3) . . . . ?
C24 C23 C28 C27 -0.8(5) . . . . ?
C22 C23 C28 C27 176.0(3) . . . . ?
C26 C27 C28 C23 -0.3(5) . . . . ?
C29 C27 C28 C23 -177.8(3) . . . . ?
C26 C27 C29 C31 68.5(7) . . . . ?
C28 C27 C29 C31 -114.1(6) . . . . ?
C26 C27 C29 C30B 166.3(6) . . . . ?
C28 C27 C29 C30B -16.3(7) . . . . ?
C26 C27 C29 C32B -72.6(6) . . . . ?
C28 C27 C29 C32B 104.8(6) . . . . ?
C26 C27 C29 C30 -159.7(6) . . . . ?
C28 C27 C29 C30 17.8(7) . . . . ?
C26 C27 C29 C32 -47.9(6) . . . . ?
C28 C27 C29 C32 129.6(6) . . . . ?
C26 C27 C29 C31B 40.5(7) . . . . ?
C28 C27 C29 C31B -142.1(6) . . . . ?
C26 C25 C33 C34 66.7(4) . . . . ?
C24 C25 C33 C34 -108.2(4) . . . . ?
C25 C33 C34 C39 -93.7(4) . . . . ?
C25 C33 C34 C35 81.4(4) . . . . ?
C39 C34 C35 O4 -179.4(3) . . . . ?
C33 C34 C35 O4 5.4(4) . . . . ?
C39 C34 C35 C36 -0.3(5) . . . . ?
C33 C34 C35 C36 -175.4(3) . . . . ?
O4 C35 C36 C37 179.3(3) . . . . ?
C34 C35 C36 C37 0.1(5) . . . . ?
O4 C35 C36 C44 -7.7(5) . . . . ?
C34 C35 C36 C44 173.2(3) . . . . ?
C35 C36 C37 C38 0.2(5) . . . . ?
C44 C36 C37 C38 -172.8(3) . . . . ?
C36 C37 C38 C39 -0.4(5) . . . . ?
C36 C37 C38 C40 177.2(3) . . . . ?
C35 C34 C39 C38 0.1(5) . . . . ?
C33 C34 C39 C38 175.3(3) . . . . ?
C37 C38 C39 C34 0.2(5) . . . . ?
C40 C38 C39 C34 -177.4(3) . . . . ?
C39 C38 C40 C43 179.0(4) . . . . ?
C37 C38 C40 C43 1.5(5) . . . . ?
C39 C38 C40 C42 -59.5(5) . . . . ?
C37 C38 C40 C42 123.0(4) . . . . ?
C39 C38 C40 C41 59.0(5) . . . . ?
C37 C38 C40 C41 -118.5(4) . . . . ?
C37 C36 C44 C1 100.7(4) . . . . ?
C35 C36 C44 C1 -72.2(4) . . . . ?
C6 C1 C44 C36 -60.3(4) . . . . ?
C2 C1 C44 C36 112.1(4) . . . . ?
O1 C45 C46 C47 -179.3(4) . . . . ?
O1 C45 C46 Co2 -68.3(5) . . . . ?
O1 C45 C46 Co1 67.5(5) . . . . ?
C45 C46 C47 Co2 136.5(5) . . . . ?
Co1 C46 C47 Co2 -84.60(10) . . . . ?
C45 C46 C47 Co1 -138.9(5) . . . . ?
Co2 C46 C47 Co1 84.60(10) . . . . ?
O3 C54 C55 C56 -16.6(5) . . . . ?
O3 C54 C55 Co4 97.1(4) . . . . ?
O3 C54 C55 Co3 -126.3(3) . . . . ?
C54 C55 C56 Co3 -136.1(4) . . . . ?
Co4 C55 C56 Co3 84.20(10) . . . . ?
C54 C55 C56 Co4 139.7(4) . . . . ?
Co3 C55 C56 Co4 -84.20(10) . . . . ?
C46 C47 Co1 C48 91.4(3) . . . . ?
Co2 C47 Co1 C48 164.4(2) . . . . ?
C46 C47 Co1 C50 -29.7(4) . . . . ?
Co2 C47 Co1 C50 43.2(4) . . . . ?
C46 C47 Co1 C49 -167.0(3) . . . . ?
Co2 C47 Co1 C49 -94.09(19) . . . . ?
Co2 C47 Co1 C46 72.9(2) . . . . ?
C46 C47 Co1 Co2 -72.9(2) . . . . ?
C47 C46 Co1 C48 -97.4(3) . . . . ?
C45 C46 Co1 C48 39.7(5) . . . . ?
Co2 C46 Co1 C48 -169.8(2) . . . . ?
C47 C46 Co1 C50 161.9(3) . . . . ?
C45 C46 Co1 C50 -61.0(5) . . . . ?
Co2 C46 Co1 C50 89.6(2) . . . . ?
C47 C46 Co1 C49 20.0(4) . . . . ?
C45 C46 Co1 C49 157.1(4) . . . . ?
Co2 C46 Co1 C49 -52.3(3) . . . . ?
C45 C46 Co1 C47 137.1(5) . . . . ?
Co2 C46 Co1 C47 -72.3(2) . . . . ?
C47 C46 Co1 Co2 72.3(2) . . . . ?
C45 C46 Co1 Co2 -150.6(5) . . . . ?
C46 C47 Co2 C53 166.1(3) . . . . ?
Co1 C47 Co2 C53 93.0(2) . . . . ?
C46 C47 Co2 C52 31.8(4) . . . . ?
Co1 C47 Co2 C52 -41.3(4) . . . . ?
C46 C47 Co2 C51 -90.5(2) . . . . ?
Co1 C47 Co2 C51 -163.59(15) . . . . ?
Co1 C47 Co2 C46 -73.1(2) . . . . ?
C46 C47 Co2 Co1 73.1(2) . . . . ?
C47 C46 Co2 C53 -20.6(4) . . . . ?
C45 C46 Co2 C53 -156.8(4) . . . . ?
Co1 C46 Co2 C53 51.7(3) . . . . ?
C47 C46 Co2 C52 -160.5(3) . . . . ?
C45 C46 Co2 C52 63.3(4) . . . . ?
Co1 C46 Co2 C52 -88.2(2) . . . . ?
C47 C46 Co2 C51 97.6(2) . . . . ?
C45 C46 Co2 C51 -38.6(4) . . . . ?
Co1 C46 Co2 C51 169.95(16) . . . . ?
C45 C46 Co2 C47 -136.2(5) . . . . ?
Co1 C46 Co2 C47 72.3(2) . . . . ?
C47 C46 Co2 Co1 -72.3(2) . . . . ?
C45 C46 Co2 Co1 151.5(4) . . . . ?
C48 Co1 Co2 C53 -127.1(5) . . . . ?
C50 Co1 Co2 C53 109.6(3) . . . . ?
C49 Co1 Co2 C53 1.2(3) . . . . ?
C47 Co1 Co2 C53 -95.2(3) . . . . ?
C46 Co1 Co2 C53 -147.7(3) . . . . ?
C48 Co1 Co2 C52 124.1(5) . . . . ?
C50 Co1 Co2 C52 0.8(3) . . . . ?
C49 Co1 Co2 C52 -107.6(3) . . . . ?
C47 Co1 Co2 C52 156.0(2) . . . . ?
C46 Co1 Co2 C52 103.5(3) . . . . ?
C48 Co1 Co2 C51 0.9(5) . . . . ?
C50 Co1 Co2 C51 -122.5(3) . . . . ?
C49 Co1 Co2 C51 129.2(3) . . . . ?
C47 Co1 Co2 C51 32.8(3) . . . . ?
C46 Co1 Co2 C51 -19.7(3) . . . . ?
C48 Co1 Co2 C47 -31.9(5) . . . . ?
C50 Co1 Co2 C47 -155.3(2) . . . . ?
C49 Co1 Co2 C47 96.4(2) . . . . ?
C46 Co1 Co2 C47 -52.52(18) . . . . ?
C48 Co1 Co2 C46 20.6(5) . . . . ?
C50 Co1 Co2 C46 -102.7(2) . . . . ?
C49 Co1 Co2 C46 148.9(2) . . . . ?
C47 Co1 Co2 C46 52.52(18) . . . . ?
C55 C56 Co3 C57 83.2(3) . . . . ?
Co4 C56 Co3 C57 155.80(18) . . . . ?
C55 C56 Co3 C59 -43.4(4) . . . . ?
Co4 C56 Co3 C59 29.2(3) . . . . ?
C55 C56 Co3 C58 -171.7(3) . . . . ?
Co4 C56 Co3 C58 -99.15(19) . . . . ?
Co4 C56 Co3 C55 72.6(2) . . . . ?
C55 C56 Co3 Co4 -72.6(2) . . . . ?
C56 C55 Co3 C57 -103.6(3) . . . . ?
C54 C55 Co3 C57 31.2(4) . . . . ?
Co4 C55 Co3 C57 -176.72(19) . . . . ?
C56 C55 Co3 C59 153.8(3) . . . . ?
C54 C55 Co3 C59 -71.5(4) . . . . ?
Co4 C55 Co3 C59 80.7(2) . . . . ?
C56 C55 Co3 C58 12.1(4) . . . . ?
C54 C55 Co3 C58 146.8(4) . . . . ?
Co4 C55 Co3 C58 -61.0(3) . . . . ?
C54 C55 Co3 C56 134.7(5) . . . . ?
Co4 C55 Co3 C56 -73.1(2) . . . . ?
C56 C55 Co3 Co4 73.1(2) . . . . ?
C54 C55 Co3 Co4 -152.1(4) . . . . ?
C56 C55 Co4 C61 -168.2(2) . . . . ?
C54 C55 Co4 C61 55.3(4) . . . . ?
Co3 C55 Co4 C61 -95.62(19) . . . . ?
C56 C55 Co4 C62 89.9(3) . . . . ?
C54 C55 Co4 C62 -46.6(4) . . . . ?
Co3 C55 Co4 C62 162.43(18) . . . . ?
C56 C55 Co4 C60 -31.4(4) . . . . ?
C54 C55 Co4 C60 -167.9(4) . . . . ?
Co3 C55 Co4 C60 41.1(3) . . . . ?
C54 C55 Co4 C56 -136.5(5) . . . . ?
Co3 C55 Co4 C56 72.6(2) . . . . ?
C56 C55 Co4 Co3 -72.6(2) . . . . ?
C54 C55 Co4 Co3 151.0(4) . . . . ?
C55 C56 Co4 C61 18.9(4) . . . . ?
Co3 C56 Co4 C61 -54.4(3) . . . . ?
C55 C56 Co4 C62 -98.2(2) . . . . ?
Co3 C56 Co4 C62 -171.41(17) . . . . ?
C55 C56 Co4 C60 159.4(2) . . . . ?
Co3 C56 Co4 C60 86.20(19) . . . . ?
Co3 C56 Co4 C55 -73.3(2) . . . . ?
C55 C56 Co4 Co3 73.3(2) . . . . ?
C57 Co3 Co4 C61 102.9(4) . . . . ?
C59 Co3 Co4 C61 -13.6(2) . . . . ?
C58 Co3 Co4 C61 -120.4(2) . . . . ?
C56 Co3 Co4 C61 149.1(2) . . . . ?
C55 Co3 Co4 C61 97.0(2) . . . . ?
C57 Co3 Co4 C62 -29.4(5) . . . . ?
C59 Co3 Co4 C62 -145.9(3) . . . . ?
C58 Co3 Co4 C62 107.4(4) . . . . ?
C56 Co3 Co4 C62 16.8(3) . . . . ?
C55 Co3 Co4 C62 -35.3(3) . . . . ?
C57 Co3 Co4 C60 -148.4(4) . . . . ?
C59 Co3 Co4 C60 95.1(2) . . . . ?
C58 Co3 Co4 C60 -11.6(2) . . . . ?
C56 Co3 Co4 C60 -102.2(2) . . . . ?
C55 Co3 Co4 C60 -154.3(2) . . . . ?
C57 Co3 Co4 C55 5.9(3) . . . . ?
C59 Co3 Co4 C55 -110.58(19) . . . . ?
C58 Co3 Co4 C55 142.7(2) . . . . ?
C56 Co3 Co4 C55 52.08(19) . . . . ?
C57 Co3 Co4 C56 -46.2(4) . . . . ?
C59 Co3 Co4 C56 -162.66(19) . . . . ?
C58 Co3 Co4 C56 90.6(2) . . . . ?
C55 Co3 Co4 C56 -52.08(19) . . . . ?
C1 C2 O1 C45 87.5(4) . . . . ?
C3 C2 O1 C45 -91.4(4) . . . . ?
C46 C45 O1 C2 171.8(3) . . . . ?
C25 C24 O3 C54 -91.4(4) . . . . ?
C23 C24 O3 C54 94.3(4) . . . . ?
C55 C54 O3 C24 179.4(3) . . . . ?
