#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:08:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180467 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/36/7213643.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_7213643
loop_
_publ_author_name
'Bu, Yang'
'Jiang, Feilong'
'Zhou, Kang'
'Gai, Yanli'
'Hong, Maochun'
_publ_section_title
;
 From 3D interpenetrated polythreading to 3D non-interpenetrated
 polythreading: SBU modulation in a dual-ligand system
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1249
_journal_paper_doi               10.1039/c3ce42050g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C52 H52 Co2 N6 O15 S2'
_chemical_formula_weight         1182.98
_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                106.905(5)
_cell_angle_beta                 94.129(2)
_cell_angle_gamma                97.344(4)
_cell_formula_units_Z            2
_cell_length_a                   12.1624(9)
_cell_length_b                   13.1051(13)
_cell_length_c                   17.8595(16)
_cell_measurement_temperature    298(2)
_cell_volume                     2683.3(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17467
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.8934
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.825
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         9126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1220P)²+1.3800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                6434
_reflns_number_total             9126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42050g.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7213643
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
Co1 Co 0.19482(4) -0.13232(4) 0.32631(3) 0.02358(17) Uani 1 1 d .
Co2 Co 0.12843(4) 0.05867(4) 0.22784(3) 0.02338(17) Uani 1 1 d .
S2 S 0.82991(8) 0.29968(8) 0.41725(7) 0.0304(3) Uani 1 1 d .
S1 S 0.41353(10) -0.39734(9) -0.12952(6) 0.0356(3) Uani 1 1 d .
O5 O 0.0954(2) -0.0144(2) 0.31907(16) 0.0263(6) Uani 1 1 d .
H5A H 0.1161 0.0492 0.3552 0.032 Uiso 1 1 d R
H5B H 0.0221 -0.0264 0.3156 0.032 Uiso 1 1 d R
O4 O 0.2979(2) 0.0901(2) 0.26797(18) 0.0349(7) Uani 1 1 d .
O3 O 0.3298(2) -0.0074(2) 0.34986(19) 0.0366(8) Uani 1 1 d .
O15 O 0.8846(3) 0.7893(2) 0.68981(17) 0.0318(7) Uani 1 1 d .
O10 O -0.0499(3) -0.7472(2) -0.30951(19) 0.0391(8) Uani 1 1 d .
O6 O 0.1838(3) -0.0911(2) 0.44803(18) 0.0422(8) Uani 1 1 d .
H6B H 0.2156 -0.0336 0.4797 0.051 Uiso 1 1 d R
H6A H 0.1503 -0.1303 0.4721 0.051 Uiso 1 1 d R
O1 O 0.2050(3) -0.1869(3) 0.20787(18) 0.0428(8) Uani 1 1 d .
O13 O 0.8845(2) 0.2409(2) 0.4615(2) 0.0448(9) Uani 1 1 d .
O11 O 0.0786(3) -0.8574(3) -0.3331(2) 0.0484(9) Uani 1 1 d .
O2 O 0.1467(3) -0.0810(2) 0.14049(18) 0.0368(7) Uani 1 1 d .
O14 O 0.8490(3) 0.8302(2) 0.57850(18) 0.0423(8) Uani 1 1 d .
O12 O 0.8671(3) 0.3063(3) 0.3436(2) 0.0448(9) Uani 1 1 d .
O9 O 0.5021(3) -0.4446(3) -0.1015(2) 0.0453(9) Uani 1 1 d .
O8 O 0.4370(3) -0.3254(3) -0.1761(2) 0.0542(10) Uani 1 1 d .
N5 N 0.3054(3) -0.2436(3) 0.3353(2) 0.0296(8) Uani 1 1 d .
N1 N -0.0492(3) 0.0236(3) 0.1934(2) 0.0285(8) Uani 1 1 d .
N3 N 0.1523(3) 0.1531(3) 0.1471(2) 0.0309(8) Uani 1 1 d .
N6 N 0.5346(3) -0.4896(3) 0.4285(2) 0.0341(9) Uani 1 1 d .
N2 N -0.4349(3) 0.0084(3) 0.0731(2) 0.0391(9) Uani 1 1 d .
N4 N 0.0674(3) 0.4184(3) 0.0022(2) 0.0399(10) Uani 1 1 d .
C22 C 0.8404(3) 0.4342(3) 0.4787(2) 0.0261(9) Uani 1 1 d .
C28 C 0.8657(3) 0.7649(3) 0.6160(3) 0.0271(9) Uani 1 1 d .
C26 C 0.8409(4) 0.6197(3) 0.4877(3) 0.0302(10) Uani 1 1 d .
H26 H 0.8360 0.6731 0.4633 0.036 Uiso 1 1 calc R
C7 C 0.2304(4) -0.2000(4) 0.0053(3) 0.0338(10) Uani 1 1 d .
H7 H 0.1848 -0.1504 -0.0007 0.041 Uiso 1 1 calc R
C19 C 0.6869(3) 0.2422(3) 0.3955(3) 0.0272(9) Uani 1 1 d .
C27 C 0.8292(4) 0.5130(3) 0.4423(3) 0.0320(10) Uani 1 1 d .
H27 H 0.8139 0.4942 0.3878 0.038 Uiso 1 1 calc R
C13 C 0.2104(4) -0.4823(4) -0.2190(3) 0.0357(11) Uani 1 1 d .
H13 H 0.2015 -0.4115 -0.2149 0.043 Uiso 1 1 calc R
C5 C 0.3485(4) -0.3282(3) -0.0484(2) 0.0310(10) Uani 1 1 d .
C2 C 0.2468(3) -0.2201(3) 0.0784(2) 0.0257(9) Uani 1 1 d .
C16 C 0.4715(3) 0.1310(3) 0.3479(2) 0.0265(9) Uani 1 1 d .
C11 C 0.1415(4) -0.6721(3) -0.2694(2) 0.0301(10) Uani 1 1 d .
C24 C 0.8716(4) 0.5688(3) 0.6035(3) 0.0316(10) Uani 1 1 d .
H24 H 0.8855 0.5880 0.6581 0.038 Uiso 1 1 calc R
C8 C 0.3075(4) -0.5043(3) -0.1850(2) 0.0322(10) Uani 1 1 d .
C4 C 0.3657(4) -0.3505(3) 0.0227(2) 0.0312(10) Uani 1 1 d .
H4 H 0.4105 -0.4009 0.0282 0.037 Uiso 1 1 calc R
C18 C 0.6424(4) 0.1727(4) 0.4351(3) 0.0382(11) Uani 1 1 d .
H18 H 0.6846 0.1628 0.4772 0.046 Uiso 1 1 calc R
C15 C 0.3562(3) 0.0670(3) 0.3192(2) 0.0246(9) Uani 1 1 d .
C21 C 0.5160(3) 0.2039(3) 0.3104(3) 0.0288(9) Uani 1 1 d .
H21 H 0.4732 0.2151 0.2690 0.035 Uiso 1 1 calc R
C20 C 0.6226(3) 0.2594(3) 0.3341(3) 0.0297(10) Uani 1 1 d .
H20 H 0.6515 0.3083 0.3091 0.036 Uiso 1 1 calc R
C14 C 0.0487(4) -0.7672(4) -0.3081(3) 0.0338(10) Uani 1 1 d .
C1 C 0.1955(4) -0.1573(3) 0.1480(2) 0.0293(10) Uani 1 1 d .
C49 C 0.2780(4) -0.3498(4) 0.3043(3) 0.0402(12) Uani 1 1 d .
H49 H 0.2064 -0.3774 0.2786 0.048 Uiso 1 1 calc R
C23 C 0.8636(3) 0.4603(3) 0.5593(3) 0.0291(9) Uani 1 1 d .
H23 H 0.8736 0.4077 0.5835 0.035 Uiso 1 1 calc R
C3 C 0.3130(4) -0.2941(4) 0.0859(3) 0.0333(10) Uani 1 1 d .
H3 H 0.3234 -0.3075 0.1341 0.040 Uiso 1 1 calc R
C40 C -0.2810(4) -0.0160(4) 0.1576(3) 0.0389(11) Uani 1 1 d .
C25 C 0.8596(3) 0.6482(3) 0.5684(2) 0.0249(9) Uani 1 1 d .
C6 C 0.2818(4) -0.2540(4) -0.0571(3) 0.0355(11) Uani 1 1 d .
H6 H 0.2717 -0.2403 -0.1052 0.043 Uiso 1 1 calc R
C12 C 0.1271(4) -0.5667(3) -0.2588(3) 0.0339(10) Uani 1 1 d .
H12 H 0.0602 -0.5520 -0.2789 0.041 Uiso 1 1 calc R
C10 C 0.2414(4) -0.6926(4) -0.2389(3) 0.0423(12) Uani 1 1 d .
H10 H 0.2535 -0.7635 -0.2476 0.051 Uiso 1 1 calc R
C32 C 0.0828(4) 0.2134(5) 0.0424(3) 0.0504(14) Uani 1 1 d .
H32 H 0.0287 0.2028 0.0002 0.061 Uiso 1 1 calc R
C17 C 0.5349(4) 0.1186(4) 0.4113(3) 0.0368(11) Uani 1 1 d .
H17 H 0.5045 0.0729 0.4383 0.044 Uiso 1 1 calc R
C31 C 0.1669(4) 0.3011(4) 0.0615(3) 0.0395(11) Uani 1 1 d .
C47 C 0.4586(4) -0.3825(4) 0.3455(3) 0.0340(10) Uani 1 1 d .
C48 C 0.3511(5) -0.4220(4) 0.3085(3) 0.0442(12) Uani 1 1 d .
H48 H 0.3279 -0.4959 0.2867 0.053 Uiso 1 1 calc R
C36 C 0.0709(5) 0.4728(5) -0.0589(3) 0.0493(14) Uani 1 1 d .
H36A H 0.0888 0.4241 -0.1072 0.059 Uiso 1 1 calc R
H36B H 0.1290 0.5354 -0.0422 0.059 Uiso 1 1 calc R
C51 C 0.5559(4) -0.3987(4) 0.5007(3) 0.0361(11) Uani 1 1 d .
H51A H 0.4945 -0.3576 0.5050 0.043 Uiso 1 1 calc R
H51B H 0.6236 -0.3514 0.4998 0.043 Uiso 1 1 calc R
C52 C 0.4318(4) -0.5581(4) 0.4296(3) 0.0360(11) Uani 1 1 d .
H52A H 0.4158 -0.6176 0.3811 0.043 Uiso 1 1 calc R
H52B H 0.3703 -0.5171 0.4340 0.043 Uiso 1 1 calc R
C41 C -0.2238(4) 0.0873(4) 0.1936(3) 0.0398(11) Uani 1 1 d .
H41 H -0.2626 0.1456 0.2063 0.048 Uiso 1 1 calc R
C35 C 0.0383(5) 0.4927(4) 0.0739(3) 0.0462(13) Uani 1 1 d .
H35A H 0.0959 0.5556 0.0924 0.055 Uiso 1 1 calc R
H35B H 0.0345 0.4574 0.1146 0.055 Uiso 1 1 calc R
C50 C 0.5410(4) -0.4567(4) 0.3573(3) 0.0419(12) Uani 1 1 d .
H50A H 0.5285 -0.5210 0.3121 0.050 Uiso 1 1 calc R
H50B H 0.6161 -0.4202 0.3587 0.050 Uiso 1 1 calc R
C9 C 0.3225(4) -0.6095(4) -0.1961(3) 0.0426(12) Uani 1 1 d .
H9 H 0.3881 -0.6244 -0.1744 0.051 Uiso 1 1 calc R
C37 C -0.1094(4) 0.1038(4) 0.2107(3) 0.0358(11) Uani 1 1 d .
H37 H -0.0727 0.1737 0.2353 0.043 Uiso 1 1 calc R
C46 C 0.4889(4) -0.2720(4) 0.3742(3) 0.0469(13) Uani 1 1 d .
H46 H 0.5613 -0.2420 0.3974 0.056 Uiso 1 1 calc R
C42 C -0.4065(4) -0.0325(5) 0.1375(3) 0.0477(13) Uani 1 1 d .
H42A H -0.4359 -0.1088 0.1231 0.057 Uiso 1 1 calc R
H42B H -0.4402 0.0046 0.1833 0.057 Uiso 1 1 calc R
C44 C -0.5521(4) 0.0269(5) 0.0702(3) 0.0496(13) Uani 1 1 d .
H44A H -0.5626 0.0799 0.1189 0.059 Uiso 1 1 calc R
H44B H -0.6006 -0.0399 0.0657 0.059 Uiso 1 1 calc R
C43 C -0.4157(4) -0.0666(4) -0.0013(3) 0.0475(13) Uani 1 1 d .
H43A H -0.4592 -0.1368 -0.0084 0.057 Uiso 1 1 calc R
H43B H -0.3375 -0.0747 0.0002 0.057 Uiso 1 1 calc R
C39 C -0.2181(4) -0.0982(4) 0.1407(3) 0.0490(14) Uani 1 1 d .
H39 H -0.2533 -0.1689 0.1172 0.059 Uiso 1 1 calc R
C29 C 0.2333(4) 0.2377(4) 0.1651(3) 0.0430(12) Uani 1 1 d .
H29 H 0.2857 0.2476 0.2082 0.052 Uiso 1 1 calc R
C34 C 0.1749(5) 0.3814(5) 0.0159(4) 0.0520(14) Uani 1 1 d .
H34A H 0.2300 0.4434 0.0445 0.062 Uiso 1 1 calc R
H34B H 0.2005 0.3487 -0.0345 0.062 Uiso 1 1 calc R
C33 C 0.0787(4) 0.1423(4) 0.0849(3) 0.0443(13) Uani 1 1 d .
H33 H 0.0218 0.0833 0.0700 0.053 Uiso 1 1 calc R
C30 C 0.2438(4) 0.3112(4) 0.1239(3) 0.0477(13) Uani 1 1 d .
H30 H 0.3033 0.3678 0.1384 0.057 Uiso 1 1 calc R
C45 C 0.4108(4) -0.2064(4) 0.3683(3) 0.0428(12) Uani 1 1 d .
H45 H 0.4325 -0.1320 0.3885 0.051 Uiso 1 1 calc R
C38 C -0.1050(3) -0.0776(2) 0.15792(19) 0.0444(12) Uani 1 1 d .
H38 H -0.0647 -0.1348 0.1450 0.053 Uiso 1 1 calc R
O16 O 0.2334(3) 0.1148(2) 0.55115(19) 0.0616(11) Uiso 1 1 d R
H16B H 0.1682 0.1339 0.5566 0.074 Uiso 1 1 d R
H16A H 0.2689 0.1572 0.5297 0.074 Uiso 1 1 d 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'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 '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
O1 Co1 O3 95.28(14) . .
O1 Co1 O6 174.70(12) . .
O3 Co1 O6 88.19(13) . .
O1 Co1 O5 95.01(12) . .
O3 Co1 O5 85.53(11) . .
O6 Co1 O5 89.25(12) . .
O1 Co1 N5 85.33(13) . .
O3 Co1 N5 90.56(13) . .
O6 Co1 N5 90.63(13) . .
O5 Co1 N5 176.10(12) . .
O1 Co1 O10 88.56(14) . 2_545
O3 Co1 O10 175.44(13) . 2_545
O6 Co1 O10 88.16(13) . 2_545
O5 Co1 O10 91.68(12) . 2_545
N5 Co1 O10 92.21(13) . 2_545
O2 Co2 O4 92.04(13) . .
O2 Co2 O15 174.47(12) . 2_666
O4 Co2 O15 87.05(12) . 2_666
O2 Co2 O5 97.49(12) . .
O4 Co2 O5 89.97(11) . .
O15 Co2 O5 87.97(11) 2_666 .
O2 Co2 N1 89.23(13) . .
O4 Co2 N1 176.20(13) . .
O15 Co2 N1 92.02(12) 2_666 .
O5 Co2 N1 86.31(12) . .
O2 Co2 N3 90.87(13) . .
O4 Co2 N3 91.94(13) . .
O15 Co2 N3 83.72(13) 2_666 .
O5 Co2 N3 171.36(12) . .
N1 Co2 N3 91.62(13) . .
O13 S2 O12 120.2(2) . .
O13 S2 C22 107.5(2) . .
O12 S2 C22 106.24(19) . .
O13 S2 C19 107.9(2) . .
O12 S2 C19 106.1(2) . .
C22 S2 C19 108.44(19) . .
O9 S1 O8 119.8(2) . .
O9 S1 C5 109.1(2) . .
O8 S1 C5 107.5(2) . .
O9 S1 C8 107.7(2) . .
O8 S1 C8 107.7(2) . .
C5 S1 C8 103.8(2) . .
Co1 O5 Co2 114.80(13) . .
Co1 O5 H5A 114.6 . .
Co2 O5 H5A 90.0 . .
Co1 O5 H5B 122.8 . .
Co2 O5 H5B 103.8 . .
H5A O5 H5B 105.5 . .
C15 O4 Co2 134.4(3) . .
C15 O3 Co1 133.3(3) . .
C28 O15 Co2 125.9(3) . 2_666
C14 O10 Co1 123.8(3) . 2_545
Co1 O6 H6B 123.2 . .
Co1 O6 H6A 126.5 . .
H6B O6 H6A 110.2 . .
C1 O1 Co1 140.6(3) . .
C1 O2 Co2 127.7(3) . .
C49 N5 C45 116.7(4) . .
C49 N5 Co1 123.4(3) . .
C45 N5 Co1 119.7(3) . .
C37 N1 C38 117.4(4) . .
C37 N1 Co2 119.2(3) . .
C38 N1 Co2 123.3(3) . .
C29 N3 C33 116.0(4) . .
C29 N3 Co2 120.0(3) . .
C33 N3 Co2 123.1(3) . .
C52 N6 C51 109.4(4) . .
C52 N6 C50 114.7(4) . .
C51 N6 C50 113.1(4) . .
C42 N2 C43 110.2(4) . .
C42 N2 C44 110.9(4) . .
C43 N2 C44 110.3(4) . .
C35 N4 C36 108.5(4) . .
C35 N4 C34 111.9(4) . .
C36 N4 C34 110.9(4) . .
C23 C22 C27 121.3(4) . .
C23 C22 S2 121.4(3) . .
C27 C22 S2 117.3(3) . .
O14 C28 O15 125.0(4) . .
O14 C28 C25 116.9(4) . .
O15 C28 C25 118.1(4) . .
C25 C26 C27 120.9(4) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C6 C7 C2 119.9(4) . .
C6 C7 H7 120.1 . .
C2 C7 H7 120.1 . .
C18 C19 C20 120.2(4) . .
C18 C19 S2 119.9(3) . .
C20 C19 S2 119.6(3) . .
C26 C27 C22 119.3(4) . .
C26 C27 H27 120.3 . .
C22 C27 H27 120.3 . .
C12 C13 C8 119.3(4) . .
C12 C13 H13 120.3 . .
C8 C13 H13 120.3 . .
C6 C5 C4 121.5(4) . .
C6 C5 S1 119.4(3) . .
C4 C5 S1 119.0(3) . .
C3 C2 C7 119.3(4) . .
C3 C2 C1 120.6(4) . .
C7 C2 C1 120.1(4) . .
C17 C16 C21 118.9(4) . .
C17 C16 C15 121.0(4) . .
C21 C16 C15 120.1(4) . .
C12 C11 C10 118.7(4) . .
C12 C11 C14 122.6(4) . .
C10 C11 C14 118.5(4) . .
C25 C24 C23 121.8(4) . .
C25 C24 H24 119.1 . .
C23 C24 H24 119.1 . .
C9 C8 C13 119.6(4) . .
C9 C8 S1 119.9(4) . .
C13 C8 S1 120.4(3) . .
C5 C4 C3 117.6(4) . .
C5 C4 H4 121.2 . .
C3 C4 H4 121.2 . .
C17 C18 C19 119.3(4) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
O4 C15 O3 126.8(4) . .
O4 C15 C16 118.2(4) . .
O3 C15 C16 115.0(3) . .
C20 C21 C16 120.5(4) . .
C20 C21 H21 119.8 . .
C16 C21 H21 119.8 . .
C21 C20 C19 119.8(4) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
O11 C14 O10 126.8(4) . .
O11 C14 C11 116.2(4) . .
O10 C14 C11 117.0(4) . .
O1 C1 O2 126.2(4) . .
O1 C1 C2 115.9(4) . .
O2 C1 C2 117.9(4) . .
N5 C49 C48 123.3(4) . .
N5 C49 H49 118.4 . .
C48 C49 H49 118.4 . .
C22 C23 C24 117.7(4) . .
C22 C23 H23 121.1 . .
C24 C23 H23 121.1 . .
C2 C3 C4 121.7(4) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C39 C40 C41 116.7(4) . .
C39 C40 C42 123.8(5) . .
C41 C40 C42 119.5(5) . .
C26 C25 C24 118.9(4) . .
C26 C25 C28 119.2(4) . .
C24 C25 C28 121.9(4) . .
C7 C6 C5 120.0(4) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C11 C12 C13 121.1(5) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C9 C10 C11 120.7(5) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C33 C32 C31 120.4(5) . .
C33 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
C18 C17 C16 121.1(4) . .
C18 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
C30 C31 C32 116.6(4) . .
C30 C31 C34 121.3(5) . .
C32 C31 C34 122.2(5) . .
C46 C47 C48 117.5(4) . .
C46 C47 C50 120.1(4) . .
C48 C47 C50 122.4(4) . .
C47 C48 C49 119.3(4) . .
C47 C48 H48 120.3 . .
C49 C48 H48 120.3 . .
N4 C36 C35 110.7(4) . 2_565
N4 C36 H36A 109.5 . .
C35 C36 H36A 109.5 2_565 .
N4 C36 H36B 109.5 . .
C35 C36 H36B 109.5 2_565 .
H36A C36 H36B 108.1 . .
N6 C51 C52 108.8(4) . 2_646
N6 C51 H51A 109.9 . .
C52 C51 H51A 109.9 2_646 .
N6 C51 H51B 109.9 . .
C52 C51 H51B 109.9 2_646 .
H51A C51 H51B 108.3 . .
N6 C52 C51 109.0(4) . 2_646
N6 C52 H52A 109.9 . .
C51 C52 H52A 109.9 2_646 .
N6 C52 H52B 109.9 . .
C51 C52 H52B 109.9 2_646 .
H52A C52 H52B 108.3 . .
C37 C41 C40 120.1(5) . .
C37 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
N4 C35 C36 110.9(4) . 2_565
N4 C35 H35A 109.5 . .
C36 C35 H35A 109.5 2_565 .
N4 C35 H35B 109.5 . .
C36 C35 H35B 109.5 2_565 .
H35A C35 H35B 108.1 . .
N6 C50 C47 115.3(4) . .
N6 C50 H50A 108.5 . .
C47 C50 H50A 108.5 . .
N6 C50 H50B 108.5 . .
C47 C50 H50B 108.5 . .
H50A C50 H50B 107.5 . .
C10 C9 C8 120.4(5) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
N1 C37 C41 122.7(4) . .
N1 C37 H37 118.7 . .
C41 C37 H37 118.7 . .
C45 C46 C47 119.3(5) . .
C45 C46 H46 120.3 . .
C47 C46 H46 120.3 . .
N2 C42 C40 110.6(4) . .
N2 C42 H42A 109.5 . .
C40 C42 H42A 109.5 . .
N2 C42 H42B 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 108.1 . .
N2 C44 C43 111.5(5) . 2_455
N2 C44 H44A 109.3 . .
C43 C44 H44A 109.3 2_455 .
N2 C44 H44B 109.3 . .
C43 C44 H44B 109.3 2_455 .
H44A C44 H44B 108.0 . .
N2 C43 C44 111.2(4) . 2_455
N2 C43 H43A 109.4 . .
C44 C43 H43A 109.4 2_455 .
N2 C43 H43B 109.4 . .
C44 C43 H43B 109.4 2_455 .
H43A C43 H43B 108.0 . .
C38 C39 C40 121.0(4) . .
C38 C39 H39 119.5 . .
C40 C39 H39 119.5 . .
N3 C29 C30 123.8(5) . .
N3 C29 H29 118.1 . .
C30 C29 H29 118.1 . .
N4 C34 C31 112.9(4) . .
N4 C34 H34A 109.0 . .
C31 C34 H34A 109.0 . .
N4 C34 H34B 109.0 . .
C31 C34 H34B 109.0 . .
H34A C34 H34B 107.8 . .
N3 C33 C32 123.3(5) . .
N3 C33 H33 118.3 . .
C32 C33 H33 118.3 . .
C31 C30 C29 119.9(5) . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
N5 C45 C46 123.8(4) . .
N5 C45 H45 118.1 . .
C46 C45 H45 118.1 . .
N1 C38 C39 122.1(4) . .
N1 C38 H38 119.0 . .
C39 C38 H38 119.0 . .
H16B O16 H16A 106.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.045(3) .
Co1 O3 2.089(3) .
Co1 O6 2.101(3) .
Co1 O5 2.107(3) .
Co1 N5 2.136(3) .
Co1 O10 2.151(3) 2_545
Co2 O2 2.080(3) .
Co2 O4 2.082(3) .
Co2 O15 2.137(3) 2_666
Co2 O5 2.153(3) .
Co2 N1 2.156(3) .
Co2 N3 2.168(4) .
S2 O13 1.438(3) .
S2 O12 1.444(4) .
S2 C22 1.768(4) .
S2 C19 1.772(4) .
S1 O9 1.438(4) .
S1 O8 1.444(3) .
S1 C5 1.769(4) .
S1 C8 1.777(4) .
O5 H5A 0.8856 .
O5 H5B 0.8796 .
O4 C15 1.246(5) .
O3 C15 1.268(5) .
O15 C28 1.259(5) .
O15 Co2 2.137(3) 2_666
O10 C14 1.260(6) .
O10 Co1 2.151(3) 2_545
O6 H6B 0.8273 .
O6 H6A 0.8459 .
O1 C1 1.242(5) .
O11 C14 1.247(5) .
O2 C1 1.260(5) .
O14 C28 1.257(5) .
N5 C49 1.328(6) .
N5 C45 1.339(6) .
N1 C37 1.332(6) .
N1 C38 1.357(4) .
N3 C29 1.331(6) .
N3 C33 1.337(6) .
N6 C52 1.449(6) .
N6 C51 1.459(6) .
N6 C50 1.460(6) .
N2 C42 1.442(6) .
N2 C43 1.459(6) .
N2 C44 1.476(6) .
N4 C35 1.462(7) .
N4 C36 1.467(6) .
N4 C34 1.480(6) .
C22 C23 1.379(6) .
C22 C27 1.387(6) .
C28 C25 1.508(6) .
C26 C25 1.373(6) .
C26 C27 1.381(6) .
C26 H26 0.9300 .
C7 C6 1.374(6) .
C7 C2 1.411(6) .
C7 H7 0.9300 .
C19 C18 1.387(6) .
C19 C20 1.390(6) .
C27 H27 0.9300 .
C13 C12 1.381(6) .
C13 C8 1.390(7) .
C13 H13 0.9300 .
C5 C6 1.378(7) .
C5 C4 1.392(6) .
C2 C3 1.367(6) .
C2 C1 1.503(6) .
C16 C17 1.384(6) .
C16 C21 1.396(6) .
C16 C15 1.510(5) .
C11 C12 1.374(6) .
C11 C10 1.385(7) .
C11 C14 1.526(6) .
C24 C25 1.380(6) .
C24 C23 1.398(6) .
C24 H24 0.9300 .
C8 C9 1.372(7) .
C4 C3 1.403(6) .
C4 H4 0.9300 .
C18 C17 1.378(6) .
C18 H18 0.9300 .
C21 C20 1.374(6) .
C21 H21 0.9300 .
C20 H20 0.9300 .
C49 C48 1.391(7) .
C49 H49 0.9300 .
C23 H23 0.9300 .
C3 H3 0.9300 .
C40 C39 1.376(7) .
C40 C41 1.385(7) .
C40 C42 1.515(7) .
C6 H6 0.9300 .
C12 H12 0.9300 .
C10 C9 1.370(7) .
C10 H10 0.9300 .
C32 C33 1.361(7) .
C32 C31 1.380(7) .
C32 H32 0.9300 .
C17 H17 0.9300 .
C31 C30 1.367(7) .
C31 C34 1.505(6) .
C47 C46 1.380(7) .
C47 C48 1.385(7) .
C47 C50 1.527(6) .
C48 H48 0.9300 .
C36 C35 1.489(7) 2_565
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C51 C52 1.515(6) 2_646
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C51 1.515(6) 2_646
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C41 C37 1.378(7) .
C41 H41 0.9300 .
C35 C36 1.489(7) 2_565
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C9 H9 0.9300 .
C37 H37 0.9300 .
C46 C45 1.379(7) .
C46 H46 0.9300 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C44 C43 1.514(7) 2_455
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C43 C44 1.514(7) 2_455
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C39 C38 1.363(6) .
C39 H39 0.9300 .
C29 C30 1.372(7) .
C29 H29 0.9300 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C33 H33 0.9300 .
C30 H30 0.9300 .
C45 H45 0.9300 .
C38 H38 0.9300 .
O16 H16B 0.8650 .
O16 H16A 0.8541 .
