#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:23:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179628 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/92/4509251.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509251
loop_
_publ_author_name
'Ma, Lu-Fang'
'Wang, Yao-Yu'
'Wang, Li-Ya'
'Lu, Dan-Hua'
'Batten, Stuart. R.'
'Wang, Jian-Ge'
_publ_section_title
;
 Two Coordination Polymers Involving Triangular and Linear Trinuclear
 Co(II) Clusters Created Via In situ Ligand Synthesis
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2036
_journal_paper_doi               10.1021/cg801120y
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C35 H42 Co2 N2 O12 S'
_chemical_formula_weight         832.63
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.1520(10)
_cell_angle_beta                 100.3510(10)
_cell_angle_gamma                105.3040(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5384(5)
_cell_length_b                   12.1759(6)
_cell_length_c                   19.3130(13)
_cell_measurement_reflns_used    6556
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.28
_cell_volume                     2058.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15934
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.8455
_exptl_absorpt_correction_T_min  0.7647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         7607
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0406
_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)+(0.0705P)²+1.4886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                6447
_reflns_number_total             7607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801120ysup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509251
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C10 C 0.7986(6) 0.7034(5) 0.7027(3) 0.0698(13) Uani 0.792(4) 1 d PDU A 1
H10A H 0.8471 0.7425 0.7528 0.105 Uiso 0.792(4) 1 calc PR A 1
H10B H 0.8705 0.6824 0.6781 0.105 Uiso 0.792(4) 1 calc PR A 1
H10C H 0.7198 0.6336 0.6998 0.105 Uiso 0.792(4) 1 calc PR A 1
C11 C 0.8639(6) 0.8971(4) 0.6744(3) 0.0714(14) Uani 0.792(4) 1 d PDU A 1
H11A H 0.8267 0.9544 0.6558 0.107 Uiso 0.792(4) 1 calc PR A 1
H11B H 0.9327 0.8763 0.6476 0.107 Uiso 0.792(4) 1 calc PR A 1
H11C H 0.9145 0.9297 0.7249 0.107 Uiso 0.792(4) 1 calc PR A 1
C12 C 0.6206(5) 0.8190(5) 0.7051(3) 0.0724(15) Uani 0.792(4) 1 d PDU A 1
H12A H 0.6700 0.8587 0.7550 0.109 Uiso 0.792(4) 1 calc PR A 1
H12B H 0.5427 0.7489 0.7029 0.109 Uiso 0.792(4) 1 calc PR A 1
H12C H 0.5778 0.8701 0.6823 0.109 Uiso 0.792(4) 1 calc PR A 1
C10' C 0.6503(17) 0.7078(14) 0.7097(9) 0.0698(13) Uani 0.208(4) 1 d PDU A 2
H10D H 0.6957 0.7403 0.7608 0.105 Uiso 0.208(4) 1 calc PR A 2
H10E H 0.6577 0.6300 0.6953 0.105 Uiso 0.208(4) 1 calc PR A 2
H10F H 0.5467 0.7042 0.7001 0.105 Uiso 0.208(4) 1 calc PR A 2
C11' C 0.8977(10) 0.8166(15) 0.6945(10) 0.0714(14) Uani 0.208(4) 1 d PDU A 2
H11D H 0.9265 0.8626 0.7441 0.107 Uiso 0.208(4) 1 calc PR A 2
H11E H 0.9487 0.8610 0.6654 0.107 Uiso 0.208(4) 1 calc PR A 2
H11F H 0.9242 0.7455 0.6923 0.107 Uiso 0.208(4) 1 calc PR A 2
C12' C 0.6858(18) 0.8999(11) 0.6794(10) 0.0724(15) Uani 0.208(4) 1 d PDU A 2
H12D H 0.5804 0.8809 0.6586 0.109 Uiso 0.208(4) 1 calc PR A 2
H12E H 0.7409 0.9551 0.6570 0.109 Uiso 0.208(4) 1 calc PR A 2
H12F H 0.7073 0.9340 0.7308 0.109 Uiso 0.208(4) 1 calc PR A 2
Co1 Co 1.00406(4) 0.57730(3) 0.353389(19) 0.02397(12) Uani 1 1 d . . .
Co2 Co 1.0000 0.5000 0.5000 0.02154(13) Uani 1 2 d S . .
Co3 Co 0.5000 0.0000 0.0000 0.03224(15) Uani 1 2 d S . .
S1 S 1.13855(11) 0.87699(11) 0.10920(6) 0.0663(3) Uani 1 1 d . . .
O1 O 0.93775(19) 0.63118(16) 0.44838(10) 0.0280(4) Uani 1 1 d . . .
O2 O 0.7602(2) 0.5980(2) 0.35074(11) 0.0382(5) Uani 1 1 d . . .
O3 O 0.2259(2) 0.59804(18) 0.38929(10) 0.0309(4) Uani 1 1 d . . .
O4 O 0.21250(19) 0.57840(17) 0.50110(10) 0.0297(4) Uani 1 1 d . . .
O5 O 0.8777(2) 0.41396(17) 0.27966(11) 0.0350(5) Uani 1 1 d . . .
O6 O 0.9574(2) 0.40996(17) 0.39196(10) 0.0316(4) Uani 1 1 d . . .
O7 O 0.5228(2) 0.04354(18) 0.10865(10) 0.0387(5) Uani 1 1 d . . .
O8 O 0.4924(3) -0.12700(19) 0.13928(12) 0.0470(6) Uani 1 1 d . . .
O9 O 0.6080(3) 0.1784(2) 0.00621(13) 0.0528(6) Uani 1 1 d . . .
H1W H 0.5984 0.1886 -0.0349 0.079 Uiso 1 1 d R . .
H2W H 0.6674 0.2357 0.0377 0.079 Uiso 1 1 d R . .
O10 O 0.8149(10) 0.3517(5) 0.1212(3) 0.251(5) Uani 1 1 d D . .
H10 H 0.8212 0.3631 0.1650 0.376 Uiso 1 1 calc R . .
O11 O 0.5593(12) 0.6604(10) 0.1433(8) 0.370(8) Uani 1 1 d . . .
H3W H 0.5385 0.7234 0.1407 0.555 Uiso 1 1 d R . .
H4W H 0.5385 0.6088 0.1670 0.555 Uiso 1 1 d R . .
O12 O 0.5042(14) 0.5366(19) 0.2048(9) 0.549(17) Uani 1 1 d . . .
H5W H 0.5368 0.4901 0.1746 0.823 Uiso 1 1 d R . .
H6W H 0.5725 0.5514 0.2439 0.823 Uiso 1 1 d R . .
N1 N 1.0430(3) 0.6883(2) 0.28540(13) 0.0322(5) Uani 1 1 d . . .
N2 N 0.7143(3) 0.9643(2) 0.02276(14) 0.0391(6) Uani 1 1 d . . .
C1 C 0.6983(3) 0.6463(2) 0.46540(15) 0.0244(5) Uani 1 1 d . . .
C2 C 0.5445(3) 0.6163(2) 0.43517(15) 0.0250(5) Uani 1 1 d . . .
H2 H 0.5052 0.5836 0.3855 0.030 Uiso 1 1 calc R . .
C3 C 0.4515(3) 0.6362(2) 0.48044(14) 0.0242(5) Uani 1 1 d . . .
C4 C 0.5126(3) 0.6897(2) 0.55453(15) 0.0296(6) Uani 1 1 d . . .
H4 H 0.4487 0.7020 0.5843 0.036 Uiso 1 1 calc R . .
C5 C 0.6663(3) 0.7253(3) 0.58521(15) 0.0312(6) Uani 1 1 d . A .
C6 C 0.7575(3) 0.6995(2) 0.53921(15) 0.0296(6) Uani 1 1 d . . .
H6 H 0.8600 0.7185 0.5585 0.036 Uiso 1 1 calc R . .
C7 C 0.8009(3) 0.6230(2) 0.41777(15) 0.0261(6) Uani 1 1 d . . .
C8 C 0.2840(3) 0.6006(2) 0.45416(14) 0.0244(5) Uani 1 1 d . . .
C9 C 0.7321(3) 0.7867(3) 0.66610(17) 0.0437(8) Uani 1 1 d DU . .
C13 C 0.7868(3) 0.2321(2) 0.31275(14) 0.0260(5) Uani 1 1 d . . .
C14 C 0.7057(3) 0.1696(2) 0.24271(15) 0.0285(6) Uani 1 1 d . . .
H14 H 0.7020 0.2071 0.2051 0.034 Uiso 1 1 calc R . .
C15 C 0.6301(3) 0.0503(2) 0.22933(15) 0.0288(6) Uani 1 1 d . . .
C16 C 0.6368(3) -0.0049(2) 0.28592(15) 0.0310(6) Uani 1 1 d . . .
H16 H 0.5894 -0.0854 0.2761 0.037 Uiso 1 1 calc R . .
C17 C 0.7133(3) 0.0579(2) 0.35733(15) 0.0285(6) Uani 1 1 d . . .
C18 C 0.7876(3) 0.1766(2) 0.36954(15) 0.0273(6) Uani 1 1 d . . .
H18 H 0.8392 0.2203 0.4166 0.033 Uiso 1 1 calc R . .
C19 C 0.8765(3) 0.3580(2) 0.32851(15) 0.0264(6) Uani 1 1 d . . .
C20 C 0.5412(3) -0.0182(3) 0.15331(15) 0.0327(6) Uani 1 1 d . . .
C21 C 0.7174(4) -0.0057(3) 0.41871(17) 0.0379(7) Uani 1 1 d . . .
C22 C 0.8225(5) -0.0800(4) 0.4106(3) 0.0732(13) Uani 1 1 d . . .
H22A H 0.7844 -0.1381 0.3648 0.110 Uiso 1 1 calc R . .
H22B H 0.8289 -0.1184 0.4495 0.110 Uiso 1 1 calc R . .
H22C H 0.9203 -0.0302 0.4124 0.110 Uiso 1 1 calc R . .
C23 C 0.5614(5) -0.0873(4) 0.4136(2) 0.0693(12) Uani 1 1 d . . .
H23A H 0.4916 -0.0431 0.4134 0.104 Uiso 1 1 calc R . .
H23B H 0.5644 -0.1209 0.4547 0.104 Uiso 1 1 calc R . .
H23C H 0.5302 -0.1491 0.3696 0.104 Uiso 1 1 calc R . .
C24 C 0.7733(5) 0.0819(4) 0.49444(19) 0.0664(12) Uani 1 1 d . . .
H24A H 0.8742 0.1301 0.5001 0.100 Uiso 1 1 calc R . .
H24B H 0.7709 0.0392 0.5313 0.100 Uiso 1 1 calc R . .
H24C H 0.7097 0.1309 0.4991 0.100 Uiso 1 1 calc R . .
C25 C 0.9354(4) 0.7203(3) 0.24800(19) 0.0459(8) Uani 1 1 d . . .
H25 H 0.8421 0.7020 0.2587 0.055 Uiso 1 1 calc R . .
C26 C 0.9549(4) 0.7789(4) 0.1944(2) 0.0509(9) Uani 1 1 d . . .
H26 H 0.8766 0.8000 0.1702 0.061 Uiso 1 1 calc R . .
C27 C 1.0923(3) 0.8058(3) 0.17702(18) 0.0410(7) Uani 1 1 d . . .
C28 C 1.2055(4) 0.7752(3) 0.2165(2) 0.0514(9) Uani 1 1 d . . .
H28 H 1.3001 0.7935 0.2071 0.062 Uiso 1 1 calc R . .
C29 C 1.1777(3) 0.7182(3) 0.26916(19) 0.0457(8) Uani 1 1 d . . .
H29 H 1.2556 0.6990 0.2953 0.055 Uiso 1 1 calc R . .
C30 C 0.9714(4) 0.9090(3) 0.07549(19) 0.0468(8) Uani 1 1 d . . .
C31 C 0.8549(5) 0.8288(4) 0.0215(3) 0.0666(11) Uani 1 1 d . . .
H31 H 0.8604 0.7546 0.0017 0.080 Uiso 1 1 calc R . .
C32 C 0.7294(4) 0.8606(3) -0.0029(2) 0.0590(10) Uani 1 1 d . . .
H32 H 0.6513 0.8058 -0.0395 0.071 Uiso 1 1 calc R . .
C33 C 0.8299(4) 1.0418(3) 0.0734(2) 0.0521(9) Uani 1 1 d . . .
H33 H 0.8231 1.1162 0.0917 0.062 Uiso 1 1 calc R . .
C34 C 0.9593(4) 1.0177(4) 0.1003(2) 0.0550(9) Uani 1 1 d . . .
H34 H 1.0378 1.0753 0.1351 0.066 Uiso 1 1 calc R . .
C35 C 0.9553(16) 0.4275(11) 0.1083(7) 0.356(13) Uani 1 1 d D . .
H35A H 0.9749 0.5078 0.1343 0.534 Uiso 1 1 calc R . .
H35B H 0.9424 0.4225 0.0572 0.534 Uiso 1 1 calc R . .
H35C H 1.0381 0.4007 0.1251 0.534 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
C9 C10' H10D 109.5 . .
C9 C10' H10E 109.5 . .
H10D C10' H10E 109.5 . .
C9 C10' H10F 109.5 . .
H10D C10' H10F 109.5 . .
H10E C10' H10F 109.5 . .
C9 C11' H11D 109.5 . .
C9 C11' H11E 109.5 . .
H11D C11' H11E 109.5 . .
C9 C11' H11F 109.5 . .
H11D C11' H11F 109.5 . .
H11E C11' H11F 109.5 . .
C9 C12' H12D 109.5 . .
C9 C12' H12E 109.5 . .
H12D C12' H12E 109.5 . .
C9 C12' H12F 109.5 . .
H12D C12' H12F 109.5 . .
H12E C12' H12F 109.5 . .
O3 Co1 N1 93.09(8) 1_655 .
O3 Co1 O1 103.88(7) 1_655 .
N1 Co1 O1 120.27(9) . .
O3 Co1 O5 115.06(8) 1_655 .
N1 Co1 O5 102.73(9) . .
O1 Co1 O5 119.25(8) . .
O3 Co1 O6 87.06(7) 1_655 .
N1 Co1 O6 159.95(9) . .
O1 Co1 O6 78.94(7) . .
O5 Co1 O6 59.61(7) . .
O3 Co1 O2 160.50(8) 1_655 .
N1 Co1 O2 91.38(8) . .
O1 Co1 O2 57.86(7) . .
O5 Co1 O2 82.32(8) . .
O6 Co1 O2 95.15(7) . .
O4 Co2 O4 180.0 2_666 1_655
O4 Co2 O6 91.04(7) 2_666 2_766
O4 Co2 O6 88.96(8) 1_655 2_766
O4 Co2 O6 88.96(8) 2_666 .
O4 Co2 O6 91.04(7) 1_655 .
O6 Co2 O6 180.0 2_766 .
O4 Co2 O1 88.19(7) 2_666 2_766
O4 Co2 O1 91.81(7) 1_655 2_766
O6 Co2 O1 81.03(7) 2_766 2_766
O6 Co2 O1 98.97(7) . 2_766
O4 Co2 O1 91.81(7) 2_666 .
O4 Co2 O1 88.19(7) 1_655 .
O6 Co2 O1 98.97(7) 2_766 .
O6 Co2 O1 81.03(7) . .
O1 Co2 O1 179.998(1) 2_766 .
O7 Co3 O7 180.0 . 2_655
O7 Co3 O9 89.04(9) . .
O7 Co3 O9 90.96(9) 2_655 .
O7 Co3 O9 90.96(9) . 2_655
O7 Co3 O9 89.04(9) 2_655 2_655
O9 Co3 O9 180.0 . 2_655
O7 Co3 N2 87.16(9) . 1_545
O7 Co3 N2 92.84(9) 2_655 1_545
O9 Co3 N2 91.73(10) . 1_545
O9 Co3 N2 88.27(10) 2_655 1_545
O7 Co3 N2 92.84(9) . 2_665
O7 Co3 N2 87.16(9) 2_655 2_665
O9 Co3 N2 88.27(10) . 2_665
O9 Co3 N2 91.73(10) 2_655 2_665
N2 Co3 N2 180.0 1_545 2_665
C27 S1 C30 102.71(15) . .
C7 O1 Co1 97.57(16) . .
C7 O1 Co2 124.29(16) . .
Co1 O1 Co2 94.94(7) . .
C7 O2 Co1 85.20(16) . .
C8 O3 Co1 122.49(16) . 1_455
C8 O4 Co2 135.86(17) . 1_455
C19 O5 Co1 93.85(16) . .
C19 O6 Co2 155.16(18) . .
C19 O6 Co1 86.88(16) . .
Co2 O6 Co1 93.22(7) . .
C20 O7 Co3 128.28(19) . .
Co3 O9 H1W 109.5 . .
Co3 O9 H2W 136.2 . .
H1W O9 H2W 113.3 . .
C35 O10 H10 109.5 . .
H3W O11 H4W 135.7 . .
H4W O12 H5W 84.8 . .
H4W O12 H6W 112.2 . .
H5W O12 H6W 99.7 . .
C25 N1 C29 116.3(3) . .
C25 N1 Co1 123.3(2) . .
C29 N1 Co1 119.74(19) . .
C32 N2 C33 116.5(3) . .
C32 N2 Co3 122.7(2) . 1_565
C33 N2 Co3 119.9(2) . 1_565
C6 C1 C2 120.4(2) . .
C6 C1 C7 119.6(2) . .
C2 C1 C7 120.0(2) . .
C3 C2 C1 119.0(2) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 120.0(2) . .
C2 C3 C8 123.1(2) . .
C4 C3 C8 116.9(2) . .
C5 C4 C3 122.0(2) . .
C5 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C4 C5 C6 117.0(3) . .
C4 C5 C9 121.5(2) . .
C6 C5 C9 121.5(2) . .
C1 C6 C5 121.5(2) . .
C1 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
O2 C7 O1 119.2(2) . .
O2 C7 C1 122.1(2) . .
O1 C7 C1 118.7(2) . .
O4 C8 O3 125.2(2) . .
O4 C8 C3 115.1(2) . .
O3 C8 C3 119.6(2) . .
C11' C9 C12 128.3(8) . .
C11' C9 C5 117.4(7) . .
C12 C9 C5 114.0(3) . .
C11' C9 C11 47.3(7) . .
C12 C9 C11 110.0(3) . .
C5 C9 C11 109.2(3) . .
C11' C9 C10' 109.3(6) . .
C12 C9 C10' 57.7(7) . .
C5 C9 C10' 107.6(7) . .
C11 C9 C10' 142.9(7) . .
C11' C9 C12' 109.7(7) . .
C12 C9 C12' 48.7(7) . .
C5 C9 C12' 106.1(7) . .
C11 C9 C12' 68.1(7) . .
C10' C9 C12' 106.2(6) . .
C11' C9 C10 59.4(7) . .
C12 C9 C10 108.9(3) . .
C5 C9 C10 108.1(3) . .
C11 C9 C10 106.4(3) . .
C10' C9 C10 56.4(6) . .
C12' C9 C10 145.1(7) . .
C14 C13 C18 120.2(2) . .
C14 C13 C19 121.0(2) . .
C18 C13 C19 118.9(2) . .
C13 C14 C15 119.3(2) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
C16 C15 C14 119.9(2) . .
C16 C15 C20 120.6(2) . .
C14 C15 C20 119.6(2) . .
C15 C16 C17 121.5(3) . .
C15 C16 H16 119.2 . .
C17 C16 H16 119.2 . .
C18 C17 C16 117.7(2) . .
C18 C17 C21 122.1(2) . .
C16 C17 C21 120.2(2) . .
C17 C18 C13 121.4(2) . .
C17 C18 H18 119.3 . .
C13 C18 H18 119.3 . .
O6 C19 O5 118.9(2) . .
O6 C19 C13 119.2(2) . .
O5 C19 C13 121.8(2) . .
O8 C20 O7 125.5(3) . .
O8 C20 C15 119.3(3) . .
O7 C20 C15 115.2(3) . .
C22 C21 C23 108.5(3) . .
C22 C21 C17 108.4(3) . .
C23 C21 C17 110.7(3) . .
C22 C21 C24 109.2(3) . .
C23 C21 C24 108.2(3) . .
C17 C21 C24 111.8(3) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N1 C25 C26 123.7(3) . .
N1 C25 H25 118.2 . .
C26 C25 H25 118.2 . .
C25 C26 C27 119.2(3) . .
C25 C26 H26 120.4 . .
C27 C26 H26 120.4 . .
C28 C27 C26 117.6(3) . .
C28 C27 S1 116.2(2) . .
C26 C27 S1 126.2(2) . .
C29 C28 C27 119.7(3) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
N1 C29 C28 123.5(3) . .
N1 C29 H29 118.3 . .
C28 C29 H29 118.3 . .
C34 C30 C31 117.9(3) . .
C34 C30 S1 120.0(3) . .
C31 C30 S1 122.0(3) . .
C30 C31 C32 118.8(4) . .
C30 C31 H31 120.6 . .
C32 C31 H31 120.6 . .
N2 C32 C31 123.7(4) . .
N2 C32 H32 118.2 . .
C31 C32 H32 118.2 . .
N2 C33 C34 123.5(4) . .
N2 C33 H33 118.3 . .
C34 C33 H33 118.3 . .
C30 C34 C33 119.5(3) . .
C30 C34 H34 120.2 . .
C33 C34 H34 120.2 . .
O10 C35 H35A 109.5 . .
O10 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
O10 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C10 C9 1.544(5) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C9 1.539(5) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C9 1.498(5) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C10' C9 1.547(8) .
C10' H10D 0.9600 .
C10' H10E 0.9600 .
C10' H10F 0.9600 .
C11' C9 1.496(8) .
C11' H11D 0.9600 .
C11' H11E 0.9600 .
C11' H11F 0.9600 .
C12' C9 1.545(8) .
C12' H12D 0.9600 .
C12' H12E 0.9600 .
C12' H12F 0.9600 .
Co1 O3 2.0355(18) 1_655
Co1 N1 2.070(2) .
Co1 O1 2.0896(19) .
Co1 O5 2.111(2) .
Co1 O6 2.265(2) .
Co1 O2 2.398(2) .
Co2 O4 1.9938(17) 2_666
Co2 O4 1.9938(17) 1_655
Co2 O6 2.0728(18) 2_766
Co2 O6 2.0728(18) .
Co2 O1 2.1911(18) 2_766
Co2 O1 2.1912(18) .
Co3 O7 2.019(2) .
Co3 O7 2.019(2) 2_655
Co3 O9 2.114(2) .
Co3 O9 2.114(2) 2_655
Co3 N2 2.186(3) 1_545
Co3 N2 2.186(3) 2_665
S1 C27 1.763(3) .
S1 C30 1.781(3) .
O1 C7 1.302(3) .
O2 C7 1.234(3) .
O3 C8 1.266(3) .
O3 Co1 2.0354(18) 1_455
O4 C8 1.257(3) .
O4 Co2 1.9938(17) 1_455
O5 C19 1.266(3) .
O6 C19 1.265(3) .
O7 C20 1.267(4) .
O8 C20 1.239(4) .
O9 H1W 0.8200 .
O9 H2W 0.8255 .
O10 C35 1.505(8) .
O10 H10 0.8200 .
O11 H3W 0.8494 .
O11 H4W 0.8494 .
O12 H4W 1.2637 .
O12 H5W 0.8874 .
O12 H6W 0.8585 .
N1 C25 1.334(4) .
N1 C29 1.350(4) .
N2 C32 1.319(5) .
N2 C33 1.330(4) .
N2 Co3 2.186(3) 1_565
C1 C6 1.390(4) .
C1 C2 1.398(4) .
C1 C7 1.502(4) .
C2 C3 1.385(4) .
C2 H2 0.9300 .
C3 C4 1.397(4) .
C3 C8 1.502(3) .
C4 C5 1.393(4) .
C4 H4 0.9300 .
C5 C6 1.399(4) .
C5 C9 1.530(4) .
C6 H6 0.9300 .
C13 C14 1.387(4) .
C13 C18 1.395(4) .
C13 C19 1.486(4) .
C14 C15 1.390(4) .
C14 H14 0.9300 .
C15 C16 1.390(4) .
C15 C20 1.508(4) .
C16 C17 1.398(4) .
C16 H16 0.9300 .
C17 C18 1.384(4) .
C17 C21 1.536(4) .
C18 H18 0.9300 .
C21 C22 1.526(5) .
C21 C23 1.530(5) .
C21 C24 1.542(5) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.378(4) .
C25 H25 0.9300 .
C26 C27 1.382(4) .
C26 H26 0.9300 .
C27 C28 1.382(4) .
C28 C29 1.364(4) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C34 1.359(5) .
C30 C31 1.376(6) .
C31 C32 1.385(5) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.378(5) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
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
O11 H4W O12 0.85 1.26 2.112(17) 176.3 .
O11 H3W O8 0.85 1.99 2.837(9) 177.7 1_565
O10 H10 O5 0.82 2.11 2.917(5) 169.3 .
O9 H2W O10 0.83 1.96 2.773(6) 170.3 .
O9 H1W O8 0.82 1.95 2.691(3) 149.0 2_655
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
O3 Co1 O1 C7 175.09(15) 1_655
N1 Co1 O1 C7 73.06(17) .
O5 Co1 O1 C7 -55.22(17) .
O6 Co1 O1 C7 -100.78(15) .
O2 Co1 O1 C7 2.57(14) .
O3 Co1 O1 Co2 -59.32(8) 1_655
N1 Co1 O1 Co2 -161.35(8) .
O5 Co1 O1 Co2 70.37(9) .
O6 Co1 O1 Co2 24.82(7) .
O2 Co1 O1 Co2 128.16(10) .
O4 Co2 O1 C7 -13.1(2) 2_666
O4 Co2 O1 C7 166.9(2) 1_655
O6 Co2 O1 C7 -104.5(2) 2_766
O6 Co2 O1 C7 75.5(2) .
O1 Co2 O1 C7 117(11) 2_766
O4 Co2 O1 Co1 -115.78(8) 2_666
O4 Co2 O1 Co1 64.22(8) 1_655
O6 Co2 O1 Co1 152.89(7) 2_766
O6 Co2 O1 Co1 -27.11(7) .
O1 Co2 O1 Co1 14(11) 2_766
O3 Co1 O2 C7 -24.9(3) 1_655
N1 Co1 O2 C7 -128.18(17) .
O1 Co1 O2 C7 -2.69(15) .
O5 Co1 O2 C7 129.16(17) .
O6 Co1 O2 C7 70.80(16) .
O3 Co1 O5 C19 75.06(17) 1_655
N1 Co1 O5 C19 174.65(16) .
O1 Co1 O5 C19 -49.38(17) .
O6 Co1 O5 C19 4.93(14) .
O2 Co1 O5 C19 -95.67(16) .
O4 Co2 O6 C19 27.3(4) 2_666
O4 Co2 O6 C19 -152.7(4) 1_655
O6 Co2 O6 C19 145(11) 2_766
O1 Co2 O6 C19 115.3(4) 2_766
O1 Co2 O6 C19 -64.7(4) .
O4 Co2 O6 Co1 116.80(8) 2_666
O4 Co2 O6 Co1 -63.20(8) 1_655
O6 Co2 O6 Co1 -125(11) 2_766
O1 Co2 O6 Co1 -155.20(6) 2_766
O1 Co2 O6 Co1 24.80(6) .
O3 Co1 O6 C19 -126.38(15) 1_655
N1 Co1 O6 C19 -35.4(3) .
O1 Co1 O6 C19 128.85(15) .
O5 Co1 O6 C19 -4.93(14) .
O2 Co1 O6 C19 73.04(15) .
O3 Co1 O6 Co2 78.49(8) 1_655
N1 Co1 O6 Co2 169.4(2) .
O1 Co1 O6 Co2 -26.28(7) .
O5 Co1 O6 Co2 -160.06(11) .
O2 Co1 O6 Co2 -82.09(8) .
O7 Co3 O7 C20 160.7(16) 2_655
O9 Co3 O7 C20 -147.9(3) .
O9 Co3 O7 C20 32.1(3) 2_655
N2 Co3 O7 C20 -56.1(2) 1_545
N2 Co3 O7 C20 123.9(2) 2_665
O3 Co1 N1 C25 -174.5(3) 1_655
O1 Co1 N1 C25 -66.5(3) .
O5 Co1 N1 C25 68.9(3) .
O6 Co1 N1 C25 95.6(3) .
O2 Co1 N1 C25 -13.5(3) .
O3 Co1 N1 C29 15.0(3) 1_655
O1 Co1 N1 C29 123.0(2) .
O5 Co1 N1 C29 -101.6(3) .
O6 Co1 N1 C29 -74.9(4) .
O2 Co1 N1 C29 176.0(3) .
C6 C1 C2 C3 -2.6(4) .
C7 C1 C2 C3 178.6(2) .
C1 C2 C3 C4 2.6(4) .
C1 C2 C3 C8 -176.2(2) .
C2 C3 C4 C5 0.4(4) .
C8 C3 C4 C5 179.3(3) .
C3 C4 C5 C6 -3.3(4) .
C3 C4 C5 C9 178.4(3) .
C2 C1 C6 C5 -0.3(4) .
C7 C1 C6 C5 178.5(2) .
C4 C5 C6 C1 3.2(4) .
C9 C5 C6 C1 -178.5(3) .
Co1 O2 C7 O1 4.2(2) .
Co1 O2 C7 C1 -176.8(2) .
Co1 O1 C7 O2 -4.8(3) .
Co2 O1 C7 O2 -106.1(2) .
Co1 O1 C7 C1 176.09(19) .
Co2 O1 C7 C1 74.8(3) .
C6 C1 C7 O2 -165.4(3) .
C2 C1 C7 O2 13.4(4) .
C6 C1 C7 O1 13.6(4) .
C2 C1 C7 O1 -167.5(2) .
Co2 O4 C8 O3 16.3(4) 1_455
Co2 O4 C8 C3 -165.62(18) 1_455
Co1 O3 C8 O4 8.2(4) 1_455
Co1 O3 C8 C3 -169.80(17) 1_455
C2 C3 C8 O4 151.7(3) .
C4 C3 C8 O4 -27.1(3) .
C2 C3 C8 O3 -30.1(4) .
C4 C3 C8 O3 151.1(3) .
C4 C5 C9 C11' 177.4(8) .
C6 C5 C9 C11' -0.9(8) .
C4 C5 C9 C12 -8.1(5) .
C6 C5 C9 C12 173.6(4) .
C4 C5 C9 C11 -131.5(4) .
C6 C5 C9 C11 50.2(4) .
C4 C5 C9 C10' 53.6(7) .
C6 C5 C9 C10' -124.6(7) .
C4 C5 C9 C12' -59.6(7) .
C6 C5 C9 C12' 122.2(7) .
C4 C5 C9 C10 113.1(4) .
C6 C5 C9 C10 -65.1(4) .
C18 C13 C14 C15 -2.3(4) .
C19 C13 C14 C15 176.3(2) .
C13 C14 C15 C16 -0.2(4) .
C13 C14 C15 C20 179.8(2) .
C14 C15 C16 C17 2.7(4) .
C20 C15 C16 C17 -177.3(3) .
C15 C16 C17 C18 -2.5(4) .
C15 C16 C17 C21 179.5(3) .
C16 C17 C18 C13 -0.1(4) .
C21 C17 C18 C13 177.9(3) .
C14 C13 C18 C17 2.5(4) .
C19 C13 C18 C17 -176.2(2) .
Co2 O6 C19 O5 99.1(4) .
Co1 O6 C19 O5 8.1(2) .
Co2 O6 C19 C13 -83.0(5) .
Co1 O6 C19 C13 -173.9(2) .
Co1 O5 C19 O6 -8.7(3) .
Co1 O5 C19 C13 173.3(2) .
C14 C13 C19 O6 -175.1(2) .
C18 C13 C19 O6 3.6(4) .
C14 C13 C19 O5 2.9(4) .
C18 C13 C19 O5 -178.4(2) .
Co3 O7 C20 O8 -30.4(4) .
Co3 O7 C20 C15 149.9(2) .
C16 C15 C20 O8 -10.5(4) .
C14 C15 C20 O8 169.5(3) .
C16 C15 C20 O7 169.2(3) .
C14 C15 C20 O7 -10.8(4) .
C18 C17 C21 C22 -104.7(4) .
C16 C17 C21 C22 73.2(4) .
C18 C17 C21 C23 136.4(3) .
C16 C17 C21 C23 -45.7(4) .
C18 C17 C21 C24 15.7(4) .
C16 C17 C21 C24 -166.4(3) .
C29 N1 C25 C26 1.1(5) .
Co1 N1 C25 C26 -169.6(3) .
N1 C25 C26 C27 0.7(6) .
C25 C26 C27 C28 -2.0(6) .
C25 C26 C27 S1 178.5(3) .
C30 S1 C27 C28 -176.6(3) .
C30 S1 C27 C26 2.9(4) .
C26 C27 C28 C29 1.5(6) .
S1 C27 C28 C29 -179.0(3) .
C25 N1 C29 C28 -1.7(6) .
Co1 N1 C29 C28 169.4(3) .
C27 C28 C29 N1 0.4(6) .
C27 S1 C30 C34 97.6(3) .
C27 S1 C30 C31 -86.1(4) .
C34 C30 C31 C32 -2.5(6) .
S1 C30 C31 C32 -178.9(3) .
C33 N2 C32 C31 1.9(6) .
Co3 N2 C32 C31 -167.1(3) 1_565
C30 C31 C32 N2 0.0(7) .
C32 N2 C33 C34 -1.4(6) .
Co3 N2 C33 C34 168.0(3) 1_565
C31 C30 C34 C33 3.0(6) .
S1 C30 C34 C33 179.5(3) .
N2 C33 C34 C30 -1.1(6) .
