# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2014

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 936366'
_audit_update_record             
;
2013-04-29 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H66 Co3 N8 O16 S2'
_chemical_formula_weight         1492.20

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.616(5)
_cell_length_b                   11.949(4)
_cell_length_c                   14.908(6)
_cell_angle_alpha                80.973(6)
_cell_angle_beta                 83.402(6)
_cell_angle_gamma                73.213(5)
_cell_volume                     1783.2(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    659
_cell_measurement_theta_min      1.39
_cell_measurement_theta_max      30.90

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'dark pink'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             771
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5982
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28971
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         30.90
_reflns_number_total             10960
_reflns_number_gt                7740
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_computing_structure_refinement  'SHELXL-97(Sheldrick,2008,Acta Cryst.A64,112)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0704P)²+0.1155P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10960
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1308
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.21632(3) 0.52271(2) 0.825329(19) 0.03041(9) Uani 1 1 d . . .
Co2 Co -0.5000 0.5000 0.5000 0.03047(10) Uani 1 2 d S . .
S1 S -0.27512(6) 0.30502(5) 0.61881(4) 0.03582(13) Uani 1 1 d . . .
O5 O -0.31970(15) 0.37010(14) 0.53038(11) 0.0378(3) Uani 1 1 d . . .
O6 O -0.3709(2) 0.24856(16) 0.66864(13) 0.0538(5) Uani 1 1 d . . .
O7 O -0.14271(18) 0.22821(17) 0.60946(14) 0.0577(5) Uani 1 1 d . . .
O1 O -0.56700(14) 0.49838(14) 0.63853(10) 0.0369(3) Uani 1 1 d . . .
O2 O -0.58740(14) 0.47914(15) 0.79017(11) 0.0403(4) Uani 1 1 d . . .
O3 O 0.10481(15) 0.46662(15) 0.72918(11) 0.0415(4) Uani 1 1 d . . .
O4 O 0.00632(16) 0.55886(16) 0.84535(12) 0.0461(4) Uani 1 1 d . . .
C1 C -0.52233(19) 0.48785(18) 0.71376(14) 0.0299(4) Uani 1 1 d . . .
C2 C -0.38142(19) 0.49097(18) 0.72220(14) 0.0306(4) Uani 1 1 d . . .
C3 C -0.26680(19) 0.41505(17) 0.68499(14) 0.0289(4) Uani 1 1 d . . .
C4 C -0.1424(2) 0.42276(19) 0.70114(15) 0.0322(4) Uani 1 1 d . . .
H4 H -0.0668 0.3724 0.6765 0.039 Uiso 1 1 calc R . .
C5 C -0.1312(2) 0.50530(19) 0.75382(14) 0.0320(4) Uani 1 1 d . . .
C6 C -0.2452(2) 0.5824(2) 0.78874(16) 0.0378(5) Uani 1 1 d . . .
H6 H -0.2383 0.6389 0.8228 0.045 Uiso 1 1 calc R . .
C7 C -0.3687(2) 0.5754(2) 0.77306(16) 0.0366(5) Uani 1 1 d . . .
H7 H -0.4439 0.6274 0.7966 0.044 Uiso 1 1 calc R . .
C8 C 0.0020(2) 0.5095(2) 0.77702(16) 0.0356(5) Uani 1 1 d . . .
N1 N 0.1946(2) 0.69739(17) 0.74777(14) 0.0421(4) Uani 1 1 d . . .
N2 N 0.40705(19) 1.36680(16) 0.49249(13) 0.0369(4) Uani 1 1 d . . .
C9 C 0.1649(3) 0.7146(2) 0.66181(17) 0.0437(5) Uani 1 1 d . . .
H9 H 0.1503 0.6523 0.6381 0.052 Uiso 1 1 calc R . .
C10 C 0.1546(3) 0.8198(2) 0.60530(18) 0.0466(6) Uani 1 1 d . . .
H10 H 0.1337 0.8261 0.5455 0.056 Uiso 1 1 calc R . .
C11 C 0.1747(3) 0.9153(2) 0.63636(18) 0.0458(6) Uani 1 1 d . . .
C12 C 0.2117(6) 0.8958(3) 0.7233(3) 0.1015(17) Uani 1 1 d . . .
H12 H 0.2321 0.9553 0.7472 0.122 Uiso 1 1 calc R . .
C13 C 0.2194(5) 0.7888(3) 0.7760(3) 0.0963(16) Uani 1 1 d . . .
H13 H 0.2435 0.7798 0.8353 0.116 Uiso 1 1 calc R . .
C14 C 0.1641(3) 1.0321(2) 0.5767(2) 0.0554(7) Uani 1 1 d . . .
H14A H 0.0723 1.0778 0.5780 0.066 Uiso 1 1 calc R . .
H14B H 0.2129 1.0754 0.6022 0.066 Uiso 1 1 calc R . .
C15 C 0.2155(4) 1.0208(3) 0.4788(2) 0.0693(10) Uani 1 1 d . . .
H15A H 0.1699 0.9740 0.4542 0.083 Uiso 1 1 calc R . .
H15B H 0.3085 0.9785 0.4772 0.083 Uiso 1 1 calc R . .
C16 C 0.1985(4) 1.1387(3) 0.4177(2) 0.0797(12) Uani 1 1 d . . .
H16A H 0.2288 1.1237 0.3557 0.096 Uiso 1 1 calc R . .
H16B H 0.1054 1.1804 0.4183 0.096 Uiso 1 1 calc R . .
C17 C 0.2724(3) 1.2164(2) 0.4460(2) 0.0543(7) Uani 1 1 d . . .
C18 C 0.2093(3) 1.3081(3) 0.4962(2) 0.0629(8) Uani 1 1 d . . .
H18 H 0.1201 1.3212 0.5146 0.075 Uiso 1 1 calc R . .
C19 C 0.2794(3) 1.3809(2) 0.5192(2) 0.0511(6) Uani 1 1 d . . .
H19 H 0.2360 1.4409 0.5539 0.061 Uiso 1 1 calc R . .
C20 C 0.4693(3) 1.2750(2) 0.44736(19) 0.0453(6) Uani 1 1 d . . .
H20 H 0.5592 1.2619 0.4313 0.054 Uiso 1 1 calc R . .
N3 N 0.2305(2) 0.59478(18) 0.94667(14) 0.0414(4) Uani 1 1 d . . .
N4 N 0.24898(19) 1.34467(17) 0.89494(14) 0.0381(4) Uani 1 1 d . . .
C21 C 0.4057(3) 1.1992(2) 0.4237(2) 0.0555(7) Uani 1 1 d . . .
H21 H 0.4529 1.1364 0.3928 0.067 Uiso 1 1 calc R . .
C22 C 0.1223(3) 0.6570(3) 0.9883(2) 0.0680(9) Uani 1 1 d . . .
H22 H 0.0418 0.6503 0.9745 0.082 Uiso 1 1 calc R . .
C23 C 0.1206(4) 0.7316(3) 1.0509(2) 0.0785(11) Uani 1 1 d . . .
H23 H 0.0408 0.7727 1.0779 0.094 Uiso 1 1 calc R . .
C24 C 0.2355(4) 0.7445(2) 1.07298(18) 0.0616(9) Uani 1 1 d . . .
C25 C 0.3497(4) 0.6758(3) 1.0339(2) 0.0716(10) Uani 1 1 d . . .
H25 H 0.4312 0.6782 1.0495 0.086 Uiso 1 1 calc R . .
C26 C 0.3440(3) 0.6023(2) 0.9709(2) 0.0563(7) Uani 1 1 d . . .
H26 H 0.4225 0.5571 0.9451 0.068 Uiso 1 1 calc R . .
C27 C 0.2367(6) 0.8309(3) 1.1371(2) 0.0957(16) Uani 1 1 d . . .
H27A H 0.3234 0.8105 1.1601 0.115 Uiso 1 1 calc R . .
H27B H 0.1734 0.8242 1.1886 0.115 Uiso 1 1 calc R . .
C28 C 0.2022(5) 0.9619(3) 1.0897(3) 0.0864(12) Uani 1 1 d . . .
H28A H 0.1220 0.9793 1.0586 0.104 Uiso 1 1 calc R . .
H28B H 0.1868 1.0148 1.1355 0.104 Uiso 1 1 calc R . .
C29 C 0.3108(4) 0.9814(3) 1.0236(3) 0.0856(12) Uani 1 1 d . . .
H29A H 0.3235 0.9302 0.9769 0.103 Uiso 1 1 calc R . .
H29B H 0.3916 0.9597 1.0546 0.103 Uiso 1 1 calc R . .
C30 C 0.2855(4) 1.1104(2) 0.9776(2) 0.0629(8) Uani 1 1 d . . .
C31 C 0.2373(4) 1.2060(3) 1.0271(2) 0.0727(10) Uani 1 1 d . . .
H31 H 0.2168 1.1932 1.0896 0.087 Uiso 1 1 calc R . .
C32 C 0.2203(3) 1.3197(2) 0.98329(18) 0.0521(6) Uani 1 1 d . . .
H32 H 0.1869 1.3819 1.0176 0.063 Uiso 1 1 calc R . .
C33 C 0.2952(4) 1.2526(2) 0.8477(2) 0.0631(8) Uani 1 1 d . . .
H33 H 0.3164 1.2678 0.7855 0.076 Uiso 1 1 calc R . .
C34 C 0.3131(4) 1.1377(3) 0.8857(2) 0.0696(9) Uani 1 1 d . . .
H34 H 0.3440 1.0776 0.8492 0.084 Uiso 1 1 calc R . .
O1W O -0.5331(4) 0.0983(3) 0.6690(2) 0.1143(11) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.0238(18) 1_655 ?
Co1 O4 2.139(2) . ?
Co1 N3 2.159(2) . ?
Co1 N4 2.165(2) 1_545 ?
Co1 N1 2.185(2) . ?
Co1 O3 2.2482(17) . ?
Co1 C8 2.517(2) . ?
Co2 O1 2.1045(17) 2_466 ?
Co2 O1 2.1045(17) . ?
Co2 N2 2.1232(19) 1_445 ?
Co2 N2 2.1232(19) 2_576 ?
Co2 O5 2.1308(17) 2_466 ?
Co2 O5 2.1308(17) . ?
S1 O7 1.4448(19) . ?
S1 O6 1.451(2) . ?
S1 O5 1.4752(17) . ?
S1 C3 1.790(2) . ?
O1 C1 1.242(2) . ?
O2 C1 1.269(3) . ?
O2 Co1 2.0238(18) 1_455 ?
O3 C8 1.255(3) . ?
O4 C8 1.266(3) . ?
C1 C2 1.527(3) . ?
C2 C7 1.398(3) . ?
C2 C3 1.406(3) . ?
C3 C4 1.400(3) . ?
C4 C5 1.391(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(3) . ?
C5 C8 1.511(3) . ?
C6 C7 1.385(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
N1 C9 1.325(3) . ?
N1 C13 1.332(3) . ?
N2 C19 1.338(3) . ?
N2 C20 1.343(3) . ?
N2 Co2 2.1232(19) 1_665 ?
C9 C10 1.383(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.363(4) . ?
C11 C14 1.514(3) . ?
C12 C13 1.377(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.511(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.528(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.509(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C21 1.378(4) . ?
C17 C18 1.388(5) . ?
C18 C19 1.397(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9300 . ?
N3 C22 1.321(4) . ?
N3 C26 1.327(3) . ?
N4 C32 1.324(3) . ?
N4 C33 1.341(3) . ?
N4 Co1 2.165(2) 1_565 ?
C21 H21 0.9300 . ?
C22 C23 1.384(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.354(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(5) . ?
C24 C27 1.517(4) . ?
C25 C26 1.400(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.569(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.476(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.546(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C34 1.375(5) . ?
C30 C31 1.397(4) . ?
C31 C32 1.383(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.369(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?

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
O2 Co1 O4 171.83(6) 1_655 . ?
O2 Co1 N3 95.00(8) 1_655 . ?
O4 Co1 N3 93.17(7) . . ?
O2 Co1 N4 86.45(7) 1_655 1_545 ?
O4 Co1 N4 93.13(7) . 1_545 ?
N3 Co1 N4 93.46(8) . 1_545 ?
O2 Co1 N1 90.13(7) 1_655 . ?
O4 Co1 N1 89.93(8) . . ?
N3 Co1 N1 89.11(8) . . ?
N4 Co1 N1 175.88(8) 1_545 . ?
O2 Co1 O3 111.82(7) 1_655 . ?
O4 Co1 O3 60.02(6) . . ?
N3 Co1 O3 153.03(7) . . ?
N4 Co1 O3 85.77(7) 1_545 . ?
N1 Co1 O3 93.39(7) . . ?
O2 Co1 C8 141.68(8) 1_655 . ?
O4 Co1 C8 30.17(7) . . ?
N3 Co1 C8 123.27(8) . . ?
N4 Co1 C8 89.00(7) 1_545 . ?
N1 Co1 C8 92.28(8) . . ?
O3 Co1 C8 29.85(7) . . ?
O1 Co2 O1 180.0 2_466 . ?
O1 Co2 N2 91.20(7) 2_466 1_445 ?
O1 Co2 N2 88.80(7) . 1_445 ?
O1 Co2 N2 88.80(7) 2_466 2_576 ?
O1 Co2 N2 91.20(7) . 2_576 ?
N2 Co2 N2 180.00(10) 1_445 2_576 ?
O1 Co2 O5 92.24(6) 2_466 2_466 ?
O1 Co2 O5 87.76(6) . 2_466 ?
N2 Co2 O5 89.13(7) 1_445 2_466 ?
N2 Co2 O5 90.87(7) 2_576 2_466 ?
O1 Co2 O5 87.76(6) 2_466 . ?
O1 Co2 O5 92.24(6) . . ?
N2 Co2 O5 90.87(7) 1_445 . ?
N2 Co2 O5 89.13(7) 2_576 . ?
O5 Co2 O5 180.00(8) 2_466 . ?
O7 S1 O6 114.63(13) . . ?
O7 S1 O5 111.66(11) . . ?
O6 S1 O5 112.38(10) . . ?
O7 S1 C3 106.22(10) . . ?
O6 S1 C3 105.78(11) . . ?
O5 S1 C3 105.33(9) . . ?
S1 O5 Co2 129.66(10) . . ?
C1 O1 Co2 139.30(14) . . ?
C1 O2 Co1 131.80(14) . 1_455 ?
C8 O3 Co1 87.03(13) . . ?
C8 O4 Co1 91.68(13) . . ?
O1 C1 O2 125.12(18) . . ?
O1 C1 C2 121.83(18) . . ?
O2 C1 C2 112.97(18) . . ?
C7 C2 C3 118.92(18) . . ?
C7 C2 C1 115.81(18) . . ?
C3 C2 C1 125.25(18) . . ?
C4 C3 C2 119.97(19) . . ?
C4 C3 S1 118.48(16) . . ?
C2 C3 S1 121.53(15) . . ?
C5 C4 C3 120.45(19) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.38(19) . . ?
C4 C5 C8 121.12(19) . . ?
C6 C5 C8 119.5(2) . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 120.7(2) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O3 C8 O4 121.3(2) . . ?
O3 C8 C5 120.8(2) . . ?
O4 C8 C5 117.9(2) . . ?
O3 C8 Co1 63.11(12) . . ?
O4 C8 Co1 58.15(11) . . ?
C5 C8 Co1 176.06(17) . . ?
C9 N1 C13 114.8(2) . . ?
C9 N1 Co1 118.89(16) . . ?
C13 N1 Co1 126.1(2) . . ?
C19 N2 C20 117.8(2) . . ?
C19 N2 Co2 121.16(17) . 1_665 ?
C20 N2 Co2 120.18(16) . 1_665 ?
N1 C9 C10 123.8(2) . . ?
N1 C9 H9 118.1 . . ?
C10 C9 H9 118.1 . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 115.3(2) . . ?
C12 C11 C14 122.1(3) . . ?
C10 C11 C14 122.5(2) . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
N1 C13 C12 124.5(3) . . ?
N1 C13 H13 117.8 . . ?
C12 C13 H13 117.8 . . ?
C15 C14 C11 114.1(2) . . ?
C15 C14 H14A 108.7 . . ?
C11 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C11 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 C16 114.0(3) . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.6 . . ?
C17 C16 C15 113.6(2) . . ?
C17 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C21 C17 C18 117.0(2) . . ?
C21 C17 C16 121.5(3) . . ?
C18 C17 C16 121.5(3) . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
N2 C19 C18 121.8(3) . . ?
N2 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
N2 C20 C21 122.9(3) . . ?
N2 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C22 N3 C26 116.3(3) . . ?
C22 N3 Co1 119.4(2) . . ?
C26 N3 Co1 122.65(19) . . ?
C32 N4 C33 116.4(2) . . ?
C32 N4 Co1 123.45(17) . 1_565 ?
C33 N4 Co1 120.04(18) . 1_565 ?
C17 C21 C20 120.1(3) . . ?
C17 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
N3 C22 C23 124.4(3) . . ?
N3 C22 H22 117.8 . . ?
C23 C22 H22 117.8 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 116.6(3) . . ?
C23 C24 C27 121.2(4) . . ?
C25 C24 C27 122.2(4) . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
N3 C26 C25 122.3(3) . . ?
N3 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C24 C27 C28 112.5(3) . . ?
C24 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C24 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C29 C28 C27 110.6(4) . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 C30 113.1(3) . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C34 C30 C31 116.1(3) . . ?
C34 C30 C29 121.8(3) . . ?
C31 C30 C29 122.1(3) . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
N4 C32 C31 123.4(3) . . ?
N4 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
N4 C33 C34 123.7(3) . . ?
N4 C33 H33 118.1 . . ?
C34 C33 H33 118.1 . . ?
C33 C34 C30 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C30 C34 H34 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        30.90
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.071
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1003710'
_audit_update_record             
;
2014-05-18 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H31 Co1.50 N4 O7 S'
_chemical_formula_sum            'C68 H62 Co3 N8 O14 S2'
_chemical_formula_weight         1456.16

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6094(6)
_cell_length_b                   11.9098(6)
_cell_length_c                   14.7412(7)
_cell_angle_alpha                81.495(4)
_cell_angle_beta                 83.114(4)
_cell_angle_gamma                72.479(5)
_cell_volume                     1751.07(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    331(2)
_cell_measurement_reflns_used    3175
_cell_measurement_theta_min      3.5130
_cell_measurement_theta_max      28.2250

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             751
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.830
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.90795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      331(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean 16.0774
_diffrn_reflns_number            12842
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.316
_diffrn_reflns_theta_max         28.841
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7787
_reflns_number_gt                5378
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.13 (release 29-11-2007 CrysAlis171 .NET)
(compiled Nov 29 2007,17:23:28)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.13 (release 29-11-2007 CrysAlis171 .NET)
(compiled Nov 29 2007,17:23:28)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.13 (release 29-11-2007 CrysAlis171 .NET)
(compiled Nov 29 2007,17:23:28)
;
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;ORTEPIII (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7787
_refine_ls_number_parameters     520
_refine_ls_number_restraints     232
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.5228(2) 0.4914(2) 0.21461(19) 0.0291(6) Uani 1 1 d . . . . .
C2 C -0.3826(2) 0.4945(2) 0.22319(17) 0.0277(6) Uani 1 1 d . . . . .
C3 C -0.2678(2) 0.4160(2) 0.18613(17) 0.0274(6) Uani 1 1 d . . . . .
C4 C -0.3694(2) 0.5790(2) 0.27325(19) 0.0367(7) Uani 1 1 d . . . . .
H4 H -0.4451 0.6329 0.2967 0.044 Uiso 1 1 calc R U . . .
C5 C -0.1442(2) 0.4235(2) 0.20218(17) 0.0295(6) Uani 1 1 d . . . . .
H5 H -0.0681 0.3715 0.1774 0.035 Uiso 1 1 calc R U . . .
C6 C -0.2466(2) 0.5852(2) 0.28925(19) 0.0365(7) Uani 1 1 d . . . . .
H6 H -0.2404 0.6425 0.3237 0.044 Uiso 1 1 calc R U . . .
C7 C -0.1322(2) 0.5067(2) 0.25435(17) 0.0300(6) Uani 1 1 d . . . . .
C8 C 0.0006(3) 0.5111(2) 0.2772(2) 0.0350(6) Uani 1 1 d . . . . .
O1 O -0.56823(16) 0.50388(16) 0.13908(12) 0.0352(4) Uani 1 1 d . . . . .
O2 O -0.58898(17) 0.48379(17) 0.29202(12) 0.0393(5) Uani 1 1 d . . . . .
O3 O 0.10407(17) 0.46889(17) 0.22804(13) 0.0420(5) Uani 1 1 d . . . . .
O4 O 0.00479(17) 0.55902(18) 0.34757(14) 0.0449(5) Uani 1 1 d . . . . .
O5 O -0.32017(16) 0.36951(15) 0.03082(12) 0.0359(4) Uani 1 1 d . . . . .
O6 O -0.14421(19) 0.22672(18) 0.11090(15) 0.0588(6) Uani 1 1 d . . . . .
O7 O -0.3744(2) 0.25117(17) 0.17069(14) 0.0539(6) Uani 1 1 d . . . . .
S1 S -0.27773(7) 0.30486(6) 0.12061(5) 0.03661(18) Uani 1 1 d . . . . .
Co1 Co 0.21472(3) 0.52462(3) 0.32479(2) 0.02983(11) Uani 1 1 d . . . . .
Co2 Co -0.5000 0.5000 0.0000 0.03003(13) Uani 1 2 d S . P . .
C22_a C 0.3441(11) 0.6100(9) 0.4699(8) 0.039(3) Uiso 0.5 1 d D . P A 1
H22_a H 0.4242 0.5700 0.4406 0.047 Uiso 0.5 1 calc R U P A 1
C23_a C 0.1217(9) 0.6470(8) 0.4976(6) 0.037(3) Uiso 0.5 1 d D . P A 1
H23_a H 0.0434 0.6323 0.4879 0.045 Uiso 0.5 1 calc R U P A 1
C24_a C 0.3461(9) 0.6853(8) 0.5318(6) 0.037(2) Uiso 0.5 1 d D . P A 1
H24_a H 0.4265 0.6940 0.5439 0.045 Uiso 0.5 1 calc R U P A 1
C25_a C 0.1146(10) 0.7240(8) 0.5597(6) 0.043(2) Uiso 0.5 1 d D . P A 1
H25_a H 0.0340 0.7598 0.5907 0.052 Uiso 0.5 1 calc R U P A 1
C26_a C 0.2301(10) 0.7477(9) 0.5757(8) 0.036(4) Uiso 0.5 1 d D . P A 1
C27_a C 0.2342(9) 0.8352(6) 0.6380(5) 0.0335(19) Uiso 0.5 1 d D . P A 1
H27A_a H 0.3208 0.8115 0.6620 0.040 Uiso 0.5 1 calc R U P A 1
H27B_a H 0.1688 0.8335 0.6898 0.040 Uiso 0.5 1 calc R U P A 1
C28_a C 0.2067(10) 0.9632(6) 0.5890(5) 0.038(2) Uiso 0.5 1 d D . P A 1
H28A_a H 0.1310 0.9806 0.5528 0.046 Uiso 0.5 1 calc R U P A 1
H28B_a H 0.1846 1.0183 0.6347 0.046 Uiso 0.5 1 calc R U P A 1
C29_a C 0.3215(10) 0.9804(7) 0.5285(7) 0.053(3) Uiso 0.5 1 d D . P A 1
H29A_a H 0.3425 0.9258 0.4824 0.064 Uiso 0.5 1 calc R U P A 1
H29B_a H 0.3973 0.9613 0.5646 0.064 Uiso 0.5 1 calc R U P A 1
C30_a C 0.2983(8) 1.1070(6) 0.4799(5) 0.032(2) Uiso 0.5 1 d D . P A 1
C31_a C 0.3361(10) 1.1326(8) 0.3898(6) 0.058(3) Uiso 0.5 1 d D . P A 1
H31_a H 0.3759 1.0704 0.3548 0.070 Uiso 0.5 1 calc R U P A 1
C32_a C 0.2579(9) 1.2019(6) 0.5278(6) 0.045(2) Uiso 0.5 1 d D . P A 1
H32_a H 0.2423 1.1904 0.5914 0.054 Uiso 0.5 1 calc R U P A 1
C33_a C 0.3175(10) 1.2491(7) 0.3476(7) 0.045(3) Uiso 0.5 1 d D . P A 1
H33_a H 0.3473 1.2623 0.2862 0.054 Uiso 0.5 1 calc R U P A 1
C34_a C 0.2394(9) 1.3153(7) 0.4835(7) 0.044(3) Uiso 0.5 1 d D . P A 1
H34_a H 0.2121 1.3776 0.5195 0.053 Uiso 0.5 1 calc R U P A 1
N3_a N 0.2327(11) 0.5912(12) 0.4497(9) 0.037(3) Uiso 0.5 1 d D U P A 1
N4_a N 0.2576(12) 1.3416(8) 0.3939(7) 0.028(4) Uiso 0.5 1 d D . P A 1
C22B_b C 0.3226(12) 0.5952(12) 0.4880(8) 0.027(4) Uiso 0.25 1 d D . P A 2
H22B_b H 0.4007 0.5384 0.4717 0.032 Uiso 0.25 1 calc R U P A 2
C23B_b C 0.1017(11) 0.6816(11) 0.4757(8) 0.026(3) Uiso 0.25 1 d D . P A 2
H23B_b H 0.0239 0.6849 0.4509 0.031 Uiso 0.25 1 calc R U P A 2
C24B_b C 0.3238(12) 0.6675(11) 0.5523(8) 0.029(4) Uiso 0.25 1 d D . P A 2
H24B_b H 0.4020 0.6597 0.5783 0.035 Uiso 0.25 1 calc R U P A 2
C25B_b C 0.0954(13) 0.7556(12) 0.5374(10) 0.039(4) Uiso 0.25 1 d D . P A 2
H25B_b H 0.0148 0.8097 0.5531 0.047 Uiso 0.25 1 calc R U P A 2
C26B_b C 0.2081(15) 0.7522(14) 0.5783(13) 0.027(6) Uiso 0.25 1 d D . P A 2
C27B_b C 0.1901(13) 0.8465(10) 0.6415(8) 0.036(4) Uiso 0.25 1 d D . P A 2
H27C_b H 0.2682 0.8276 0.6754 0.043 Uiso 0.25 1 calc R U P A 2
H27D_b H 0.1148 0.8457 0.6857 0.043 Uiso 0.25 1 calc R U P A 2
C28B_b C 0.1677(16) 0.9720(12) 0.5887(11) 0.052(6) Uiso 0.25 1 d D . P A 2
H28C_b H 0.0838 0.9936 0.5612 0.063 Uiso 0.25 1 calc R U P A 2
H28D_b H 0.1596 1.0272 0.6328 0.063 Uiso 0.25 1 calc R U P A 2
C29B_b C 0.2693(15) 0.9873(11) 0.5171(12) 0.058(5) Uiso 0.25 1 d D . P A 2
H29C_b H 0.2694 0.9404 0.4685 0.070 Uiso 0.25 1 calc R U P A 2
H29D_b H 0.3549 0.9565 0.5424 0.070 Uiso 0.25 1 calc R U P A 2
C30B_b C 0.2524(14) 1.1160(10) 0.4749(10) 0.053(5) Uiso 0.25 1 d D . P A 2
C31B_b C 0.2817(11) 1.1354(9) 0.3836(8) 0.028(3) Uiso 0.25 1 d D . P A 2
H31B_b H 0.3092 1.0731 0.3477 0.033 Uiso 0.25 1 calc R U P A 2
C32B_b C 0.2104(16) 1.2135(10) 0.5235(10) 0.024(4) Uiso 0.25 1 d D . P A 2
H32B_b H 0.1846 1.2028 0.5860 0.029 Uiso 0.25 1 calc R U P A 2
C33B_b C 0.2694(16) 1.2517(10) 0.3449(10) 0.036(4) Uiso 0.25 1 d D . P A 2
H33B_b H 0.2805 1.2661 0.2812 0.043 Uiso 0.25 1 calc R U P A 2
C34B_b C 0.206(2) 1.3254(12) 0.4820(13) 0.021(5) Uiso 0.25 1 d D . P A 2
H34B_b H 0.1763 1.3889 0.5167 0.025 Uiso 0.25 1 calc R U P A 2
N3B_b N 0.2125(11) 0.6044(11) 0.4482(9) 0.028(4) Uiso 0.25 1 d D U P A 2
N4B_b N 0.243(2) 1.3446(15) 0.3932(13) 0.034(10) Uiso 0.25 1 d D . P A 2
C22C_c C 0.3579(17) 0.5914(16) 0.4635(12) 0.035(6) Uiso 0.25 1 d D . P A 3
H22C_c H 0.4308 0.5429 0.4325 0.042 Uiso 0.25 1 calc R U P A 3
C23C_c C 0.133(2) 0.662(2) 0.4944(15) 0.081(13) Uiso 0.25 1 d D . P A 3
H23C_c H 0.0477 0.6630 0.4847 0.097 Uiso 0.25 1 calc R U P A 3
C24C_c C 0.3782(13) 0.6614(12) 0.5231(9) 0.037(4) Uiso 0.25 1 d D . P A 3
H24C_c H 0.4645 0.6586 0.5319 0.045 Uiso 0.25 1 calc R U P A 3
C25C_c C 0.1471(14) 0.7354(14) 0.5556(11) 0.048(5) Uiso 0.25 1 d D . P A 3
H25C_c H 0.0731 0.7832 0.5861 0.057 Uiso 0.25 1 calc R U P A 3
C26C_c C 0.2742(13) 0.7355(10) 0.5702(8) 0.022(3) Uiso 0.25 1 d D . P A 3
C27C_c C 0.2882(14) 0.8223(10) 0.6303(9) 0.048(4) Uiso 0.25 1 d D . P A 3
H27E_c H 0.3773 0.7943 0.6503 0.058 Uiso 0.25 1 calc R U P A 3
H27F_c H 0.2277 0.8193 0.6848 0.058 Uiso 0.25 1 calc R U P A 3
C28C_c C 0.264(2) 0.9528(13) 0.5904(11) 0.088(7) Uiso 0.25 1 d D . P A 3
H28E_c H 0.1683 0.9884 0.5912 0.105 Uiso 0.25 1 calc R U P A 3
H28F_c H 0.2959 0.9916 0.6321 0.105 Uiso 0.25 1 calc R U P A 3
C29C_c C 0.3190(19) 0.9807(11) 0.5004(10) 0.044(4) Uiso 0.25 1 d D . P A 3
H29E_c H 0.2907 0.9380 0.4594 0.052 Uiso 0.25 1 calc R U P A 3
H29F_c H 0.4145 0.9486 0.5008 0.052 Uiso 0.25 1 calc R U P A 3
C30C_c C 0.2900(17) 1.1096(11) 0.4571(9) 0.034(5) Uiso 0.25 1 d D . P A 3
C31C_c C 0.3223(16) 1.1423(11) 0.3694(9) 0.025(4) Uiso 0.25 1 d D . P A 3
H31C_c H 0.3628 1.0844 0.3308 0.030 Uiso 0.25 1 calc R U P A 3
C32C_c C 0.231(3) 1.2027(14) 0.5107(12) 0.063(10) Uiso 0.25 1 d D . P A 3
H32C_c H 0.2055 1.1873 0.5728 0.075 Uiso 0.25 1 calc R U P A 3
C33C_c C 0.297(3) 1.2600(13) 0.3344(13) 0.048(8) Uiso 0.25 1 d D . P A 3
H33C_c H 0.3156 1.2772 0.2715 0.057 Uiso 0.25 1 calc R U P A 3
C34C_c C 0.212(3) 1.3189(16) 0.4690(12) 0.045(9) Uiso 0.25 1 d D . P A 3
H34C_c H 0.1690 1.3794 0.5050 0.054 Uiso 0.25 1 calc R U P A 3
N3C_c N 0.2351(19) 0.591(2) 0.4487(16) 0.035(5) Uiso 0.25 1 d D U P A 3
N4C_c N 0.250(3) 1.3503(14) 0.3829(13) 0.041(9) Uiso 0.25 1 d D . P A 3
C9_a C 0.1506(8) 0.7219(7) 0.1652(7) 0.035(3) Uiso 0.5 1 d D . P A 1
H9_a H 0.1353 0.6595 0.1414 0.042 Uiso 0.5 1 calc R U P A 1
C10_a C 0.2030(8) 0.7973(6) 0.2825(5) 0.0379(18) Uiso 0.5 1 d D . P A 1
H10_a H 0.2259 0.7886 0.3426 0.045 Uiso 0.5 1 calc R U P A 1
C11_a C 0.1425(17) 0.8250(8) 0.1081(8) 0.036(4) Uiso 0.5 1 d D . P A 1
H11_a H 0.1195 0.8305 0.0483 0.043 Uiso 0.5 1 calc R U P A 1
C12_a C 0.1951(8) 0.9038(6) 0.2283(5) 0.042(2) Uiso 0.5 1 d D . P A 1
H12_a H 0.2086 0.9659 0.2536 0.051 Uiso 0.5 1 calc R U P A 1
C13_a C 0.167(3) 0.9198(11) 0.1360(8) 0.038(7) Uiso 0.5 1 d D . P A 1
C14_a C 0.1530(12) 1.0346(8) 0.0734(6) 0.044(3) Uiso 0.5 1 d D . P A 1
H14A_a H 0.0594 1.0773 0.0730 0.053 Uiso 0.5 1 calc R U P A 1
H14B_a H 0.1956 1.0824 0.0997 0.053 Uiso 0.5 1 calc R U P A 1
C15_a C 0.2091(10) 1.0236(7) -0.0240(6) 0.039(2) Uiso 0.5 1 d D . P A 1
H15A_a H 0.1645 0.9788 -0.0519 0.047 Uiso 0.5 1 calc R U P A 1
H15B_a H 0.3024 0.9798 -0.0244 0.047 Uiso 0.5 1 calc R U P A 1
C16_a C 0.1942(8) 1.1434(7) -0.0815(5) 0.039(2) Uiso 0.5 1 d D . P A 1
H16A_a H 0.2232 1.1306 -0.1450 0.047 Uiso 0.5 1 calc R U P A 1
H16B_a H 0.1011 1.1880 -0.0790 0.047 Uiso 0.5 1 calc R U P A 1
C17_a C 0.2713(9) 1.2160(8) -0.0508(6) 0.041(4) Uiso 0.5 1 d D . P A 1
C18_a C 0.4018(9) 1.2019(7) -0.0829(6) 0.044(3) Uiso 0.5 1 d D . P A 1
H18_a H 0.4441 1.1431 -0.1205 0.053 Uiso 0.5 1 calc R U P A 1
C19_a C 0.2134(9) 1.3046(7) 0.0048(6) 0.048(3) Uiso 0.5 1 d D . P A 1
H19_a H 0.1254 1.3174 0.0280 0.057 Uiso 0.5 1 calc R U P A 1
C20_a C 0.4703(10) 1.2742(7) -0.0599(5) 0.040(3) Uiso 0.5 1 d D . P A 1
H20_a H 0.5584 1.2631 -0.0824 0.049 Uiso 0.5 1 calc R U P A 1
C21_a C 0.2873(8) 1.3746(7) 0.0256(7) 0.040(3) Uiso 0.5 1 d D . P A 1
H21_a H 0.2476 1.4340 0.0632 0.048 Uiso 0.5 1 calc R U P A 1
N1_a N 0.1786(16) 0.7052(8) 0.2515(8) 0.037(5) Uiso 0.5 1 d D . P A 1
N2_a N 0.4134(7) 1.3591(7) -0.0065(6) 0.029(3) Uiso 0.5 1 d D . P A 1
C9B_b C 0.177(3) 0.7110(12) 0.1544(9) 0.018(5) Uiso 0.25 1 d D . P A 2
H9B_b H 0.1583 0.6513 0.1293 0.022 Uiso 0.25 1 calc R U P A 2
C10B_b C 0.2532(11) 0.7740(9) 0.2686(8) 0.031(3) Uiso 0.25 1 d D . P A 2
H10B_b H 0.2930 0.7568 0.3239 0.037 Uiso 0.25 1 calc R U P A 2
C11B_b C 0.175(3) 0.8155(12) 0.0990(10) 0.027(6) Uiso 0.25 1 d D . P A 2
H11B_b H 0.1638 0.8204 0.0368 0.032 Uiso 0.25 1 calc R U P A 2
C12B_b C 0.2449(12) 0.8833(10) 0.2163(8) 0.034(3) Uiso 0.25 1 d D . P A 2
H12B_b H 0.2780 0.9376 0.2379 0.040 Uiso 0.25 1 calc R U P A 2
C13B_b C 0.188(2) 0.9124(13) 0.1327(12) 0.037(8) Uiso 0.25 1 d D . P A 2
C14B_b C 0.1910(15) 1.0264(11) 0.0726(9) 0.036(4) Uiso 0.25 1 d D . P A 2
H14C_b H 0.1016 1.0795 0.0710 0.043 Uiso 0.25 1 calc R U P A 2
H14D_b H 0.2440 1.0648 0.0994 0.043 Uiso 0.25 1 calc R U P A 2
C15B_b C 0.2467(15) 1.0057(11) -0.0228(9) 0.037(4) Uiso 0.25 1 d D . P A 2
H15C_b H 0.2033 0.9551 -0.0447 0.044 Uiso 0.25 1 calc R U P A 2
H15D_b H 0.3400 0.9627 -0.0210 0.044 Uiso 0.25 1 calc R U P A 2
C16B_b C 0.2337(12) 1.1161(10) -0.0925(8) 0.031(3) Uiso 0.25 1 d D . P A 2
H16C_b H 0.2762 1.0920 -0.1514 0.037 Uiso 0.25 1 calc R U P A 2
H16D_b H 0.1405 1.1545 -0.1003 0.037 Uiso 0.25 1 calc R U P A 2
C17B_b C 0.2944(12) 1.2046(11) -0.0650(10) 0.025(4) Uiso 0.25 1 d D . P A 2
C18B_b C 0.4284(12) 1.1851(11) -0.0661(11) 0.025(3) Uiso 0.25 1 d D . P A 2
H18B_b H 0.4860 1.1157 -0.0857 0.030 Uiso 0.25 1 calc R U P A 2
C19B_b C 0.2134(11) 1.3025(11) -0.0230(8) 0.017(3) Uiso 0.25 1 d D . P A 2
H19B_b H 0.1228 1.3129 -0.0103 0.020 Uiso 0.25 1 calc R U P A 2
C20B_b C 0.4780(16) 1.2667(13) -0.0389(17) 0.028(5) Uiso 0.25 1 d D . P A 2
H20B_b H 0.5694 1.2486 -0.0375 0.034 Uiso 0.25 1 calc R U P A 2
C21B_b C 0.2723(13) 1.3840(13) -0.0008(10) 0.029(3) Uiso 0.25 1 d D . P A 2
H21B_b H 0.2177 1.4508 0.0245 0.035 Uiso 0.25 1 calc R U P A 2
N1B_b N 0.2046(17) 0.6915(10) 0.2413(9) 0.026(4) Uiso 0.25 1 d D . P A 2
N2B_b N 0.4021(15) 1.3720(16) -0.0138(14) 0.034(7) Uiso 0.25 1 d D . P A 2
C9C_c C 0.182(3) 0.7153(18) 0.1654(15) 0.048(10) Uiso 0.25 1 d D . P A 3
H9C_c H 0.1894 0.6483 0.1373 0.057 Uiso 0.25 1 calc R U P A 3
C10C_c C 0.1492(14) 0.8061(11) 0.2912(9) 0.048(4) Uiso 0.25 1 d D . P A 3
H10C_c H 0.1251 0.8048 0.3540 0.058 Uiso 0.25 1 calc R U P A 3
C11C_c C 0.161(6) 0.824(2) 0.1098(17) 0.056(17) Uiso 0.25 1 d D . P A 3
H11C_c H 0.1481 0.8287 0.0479 0.067 Uiso 0.25 1 calc R U P A 3
C12C_c C 0.1404(14) 0.9135(11) 0.2407(8) 0.045(4) Uiso 0.25 1 d D . P A 3
H12C_c H 0.1201 0.9812 0.2703 0.054 Uiso 0.25 1 calc R U P A 3
C13C_c C 0.161(4) 0.9226(16) 0.1471(10) 0.038(9) Uiso 0.25 1 d D . P A 3
C14C_c C 0.1540(18) 1.0439(11) 0.0957(8) 0.029(4) Uiso 0.25 1 d D . P A 3
H14E_c H 0.0679 1.0981 0.1111 0.035 Uiso 0.25 1 calc R U P A 3
H14F_c H 0.2208 1.0729 0.1161 0.035 Uiso 0.25 1 calc R U P A 3
C15C_c C 0.1745(15) 1.0447(11) -0.0063(8) 0.044(4) Uiso 0.25 1 d D . P A 3
H15E_c H 0.1138 1.0079 -0.0257 0.052 Uiso 0.25 1 calc R U P A 3
H15F_c H 0.2639 0.9965 -0.0218 0.052 Uiso 0.25 1 calc R U P A 3
C16C_c C 0.1543(12) 1.1681(10) -0.0610(8) 0.036(3) Uiso 0.25 1 d D . P A 3
H16E_c H 0.1684 1.1594 -0.1261 0.044 Uiso 0.25 1 calc R U P A 3
H16F_c H 0.0631 1.2147 -0.0489 0.044 Uiso 0.25 1 calc R U P A 3
C17C_c C 0.2446(12) 1.2354(11) -0.0391(8) 0.017(3) Uiso 0.25 1 d D . P A 3
C18C_c C 0.3797(13) 1.2032(12) -0.0565(11) 0.036(4) Uiso 0.25 1 d D . P A 3
H18C_c H 0.4239 1.1317 -0.0794 0.043 Uiso 0.25 1 calc R U P A 3
C19C_c C 0.1895(12) 1.3348(11) 0.0057(10) 0.030(4) Uiso 0.25 1 d D . P A 3
H19C_c H 0.0988 1.3580 0.0221 0.036 Uiso 0.25 1 calc R U P A 3
C20C_c C 0.4508(16) 1.2790(16) -0.0396(18) 0.040(6) Uiso 0.25 1 d D . P A 3
H20C_c H 0.5403 1.2617 -0.0600 0.048 Uiso 0.25 1 calc R U P A 3
C21C_c C 0.2668(13) 1.3996(14) 0.0261(12) 0.030(4) Uiso 0.25 1 d D . P A 3
H21C_c H 0.2252 1.4650 0.0573 0.036 Uiso 0.25 1 calc R U P A 3
N1C_c N 0.191(4) 0.7009(14) 0.2552(14) 0.033(10) Uiso 0.25 1 d D . P A 3
N2C_c N 0.3956(12) 1.3766(11) 0.0052(9) 0.025(4) Uiso 0.25 1 d D . P A 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.237(3) . ?
C1 O2 1.272(3) . ?
C1 C2 1.519(3) . ?
C2 C4 1.381(3) . ?
C2 C3 1.401(3) . ?
C3 C5 1.390(3) . ?
C3 S1 1.784(2) . ?
C4 C6 1.377(3) . ?
C4 H4 0.9300 . ?
C5 C7 1.384(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.504(3) . ?
C8 O3 1.252(3) . ?
C8 O4 1.267(3) . ?
C8 Co1 2.513(3) . ?
O1 Co2 2.0933(17) . ?
O2 Co1 2.0064(17) 1_455 ?
O3 Co1 2.2368(18) . ?
O4 Co1 2.1338(18) . ?
O5 S1 1.4766(19) . ?
O5 Co2 2.1156(17) . ?
O6 S1 1.4457(19) . ?
O7 S1 1.442(2) . ?
Co1 O2 2.0064(17) 1_655 ?
Co1 N4C_c 2.066(17) 1_545 ?
Co1 N1C_c 2.152(17) . ?
Co1 N3C_c 2.155(19) . ?
Co1 N1B_b 2.158(11) . ?
Co1 N3_a 2.159(11) . ?
Co1 N3B_b 2.169(12) . ?
Co1 N4B_b 2.180(18) 1_545 ?
Co1 N4_a 2.203(10) 1_545 ?
Co1 N1_a 2.203(9) . ?
Co2 N2C_c 2.078(11) 2_575 ?
Co2 N2C_c 2.078(11) 1_445 ?
Co2 O1 2.0933(17) 2_465 ?
Co2 O5 2.1156(17) 2_465 ?
Co2 N2B_b 2.130(15) 2_575 ?
Co2 N2B_b 2.130(15) 1_445 ?
Co2 N2_a 2.161(8) 1_445 ?
Co2 N2_a 2.161(8) 2_575 ?
C22_a N3_a 1.342(9) . ?
C22_a C24_a 1.377(8) . ?
C22_a H22_a 0.9300 . ?
C23_a N3_a 1.340(9) . ?
C23_a C25_a 1.370(8) . ?
C23_a H23_a 0.9300 . ?
C24_a C26_a 1.373(9) . ?
C24_a H24_a 0.9300 . ?
C25_a C26_a 1.391(10) . ?
C25_a H25_a 0.9300 . ?
C26_a C27_a 1.501(7) . ?
C27_a C28_a 1.546(7) . ?
C27_a H27A_a 0.9700 . ?
C27_a H27B_a 0.9700 . ?
C28_a C29_a 1.468(10) . ?
C28_a H28A_a 0.9700 . ?
C28_a H28B_a 0.9700 . ?
C29_a C30_a 1.532(8) . ?
C29_a H29A_a 0.9700 . ?
C29_a H29B_a 0.9700 . ?
C30_a C32_a 1.353(8) . ?
C30_a C31_a 1.358(9) . ?
C31_a C33_a 1.401(9) . ?
C31_a H31_a 0.9300 . ?
C32_a C34_a 1.378(8) . ?
C32_a H32_a 0.9300 . ?
C33_a N4_a 1.334(8) . ?
C33_a H33_a 0.9300 . ?
C34_a N4_a 1.317(9) . ?
C34_a H34_a 0.9300 . ?
N4_a Co1 2.203(10) 1_565 ?
C22B_b N3B_b 1.338(12) . ?
C22B_b C24B_b 1.375(11) . ?
C22B_b H22B_b 0.9300 . ?
C23B_b N3B_b 1.317(12) . ?
C23B_b C25B_b 1.341(11) . ?
C23B_b H23B_b 0.9300 . ?
C24B_b C26B_b 1.388(12) . ?
C24B_b H24B_b 0.9300 . ?
C25B_b C26B_b 1.390(13) . ?
C25B_b H25B_b 0.9300 . ?
C26B_b C27B_b 1.517(11) . ?
C27B_b C28B_b 1.543(12) . ?
C27B_b H27C_b 0.9700 . ?
C27B_b H27D_b 0.9700 . ?
C28B_b C29B_b 1.448(13) . ?
C28B_b H28C_b 0.9700 . ?
C28B_b H28D_b 0.9700 . ?
C29B_b C30B_b 1.532(12) . ?
C29B_b H29C_b 0.9700 . ?
C29B_b H29D_b 0.9700 . ?
C30B_b C31B_b 1.345(12) . ?
C30B_b C32B_b 1.386(12) . ?
C31B_b C33B_b 1.392(12) . ?
C31B_b H31B_b 0.9300 . ?
C32B_b C34B_b 1.370(11) . ?
C32B_b H32B_b 0.9300 . ?
C33B_b N4B_b 1.344(12) . ?
C33B_b H33B_b 0.9300 . ?
C34B_b N4B_b 1.328(14) . ?
C34B_b H34B_b 0.9300 . ?
N4B_b Co1 2.180(18) 1_565 ?
C22C_c N3C_c 1.347(13) . ?
C22C_c C24C_c 1.372(13) . ?
C22C_c H22C_c 0.9300 . ?
C23C_c N3C_c 1.336(14) . ?
C23C_c C25C_c 1.391(13) . ?
C23C_c H23C_c 0.9300 . ?
C24C_c C26C_c 1.374(12) . ?
C24C_c H24C_c 0.9300 . ?
C25C_c C26C_c 1.392(13) . ?
C25C_c H25C_c 0.9300 . ?
C26C_c C27C_c 1.506(11) . ?
C27C_c C28C_c 1.533(13) . ?
C27C_c H27E_c 0.9700 . ?
C27C_c H27F_c 0.9700 . ?
C28C_c C29C_c 1.421(14) . ?
C28C_c H28E_c 0.9700 . ?
C28C_c H28F_c 0.9700 . ?
C29C_c C30C_c 1.526(12) . ?
C29C_c H29E_c 0.9700 . ?
C29C_c H29F_c 0.9700 . ?
C30C_c C31C_c 1.329(13) . ?
C30C_c C32C_c 1.403(13) . ?
C31C_c C33C_c 1.377(13) . ?
C31C_c H31C_c 0.9300 . ?
C32C_c C34C_c 1.394(13) . ?
C32C_c H32C_c 0.9300 . ?
C33C_c N4C_c 1.319(12) . ?
C33C_c H33C_c 0.9300 . ?
C34C_c N4C_c 1.318(14) . ?
C34C_c H34C_c 0.9300 . ?
N4C_c Co1 2.066(17) 1_565 ?
C9_a N1_a 1.313(9) . ?
C9_a C11_a 1.369(8) . ?
C9_a H9_a 0.9300 . ?
C10_a N1_a 1.352(8) . ?
C10_a C12_a 1.381(7) . ?
C10_a H10_a 0.9300 . ?
C11_a C13_a 1.361(9) . ?
C11_a H11_a 0.9300 . ?
C12_a C13_a 1.401(10) . ?
C12_a H12_a 0.9300 . ?
C13_a C14_a 1.510(8) . ?
C14_a C15_a 1.497(9) . ?
C14_a H14A_a 0.9700 . ?
C14_a H14B_a 0.9700 . ?
C15_a C16_a 1.521(8) . ?
C15_a H15A_a 0.9700 . ?
C15_a H15B_a 0.9700 . ?
C16_a C17_a 1.501(8) . ?
C16_a H16A_a 0.9700 . ?
C16_a H16B_a 0.9700 . ?
C17_a C18_a 1.376(10) . ?
C17_a C19_a 1.380(9) . ?
C18_a C20_a 1.381(8) . ?
C18_a H18_a 0.9300 . ?
C19_a C21_a 1.389(8) . ?
C19_a H19_a 0.9300 . ?
C20_a N2_a 1.326(9) . ?
C20_a H20_a 0.9300 . ?
C21_a N2_a 1.332(8) . ?
C21_a H21_a 0.9300 . ?
N2_a Co2 2.161(8) 1_665 ?
C9B_b N1B_b 1.318(13) . ?
C9B_b C11B_b 1.379(11) . ?
C9B_b H9B_b 0.9300 . ?
C10B_b N1B_b 1.366(13) . ?
C10B_b C12B_b 1.395(11) . ?
C10B_b H10B_b 0.9300 . ?
C11B_b C13B_b 1.373(14) . ?
C11B_b H11B_b 0.9300 . ?
C12B_b C13B_b 1.388(13) . ?
C12B_b H12B_b 0.9300 . ?
C13B_b C14B_b 1.514(12) . ?
C14B_b C15B_b 1.484(12) . ?
C14B_b H14C_b 0.9700 . ?
C14B_b H14D_b 0.9700 . ?
C15B_b C16B_b 1.525(12) . ?
C15B_b H15C_b 0.9700 . ?
C15B_b H15D_b 0.9700 . ?
C16B_b C17B_b 1.512(11) . ?
C16B_b H16C_b 0.9700 . ?
C16B_b H16D_b 0.9700 . ?
C17B_b C18B_b 1.368(12) . ?
C17B_b C19B_b 1.401(12) . ?
C18B_b C20B_b 1.362(11) . ?
C18B_b H18B_b 0.9300 . ?
C19B_b C21B_b 1.396(12) . ?
C19B_b H19B_b 0.9300 . ?
C20B_b N2B_b 1.348(13) . ?
C20B_b H20B_b 0.9300 . ?
C21B_b N2B_b 1.335(12) . ?
C21B_b H21B_b 0.9300 . ?
N2B_b Co2 2.130(15) 1_665 ?
C9C_c N1C_c 1.321(14) . ?
C9C_c C11C_c 1.395(13) . ?
C9C_c H9C_c 0.9300 . ?
C10C_c N1C_c 1.362(14) . ?
C10C_c C12C_c 1.364(12) . ?
C10C_c H10C_c 0.9300 . ?
C11C_c C13C_c 1.372(13) . ?
C11C_c H11C_c 0.9300 . ?
C12C_c C13C_c 1.363(14) . ?
C12C_c H12C_c 0.9300 . ?
C13C_c C14C_c 1.515(12) . ?
C14C_c C15C_c 1.492(13) . ?
C14C_c H14E_c 0.9700 . ?
C14C_c H14F_c 0.9700 . ?
C15C_c C16C_c 1.535(12) . ?
C15C_c H15E_c 0.9700 . ?
C15C_c H15F_c 0.9700 . ?
C16C_c C17C_c 1.508(11) . ?
C16C_c H16E_c 0.9700 . ?
C16C_c H16F_c 0.9700 . ?
C17C_c C18C_c 1.371(12) . ?
C17C_c C19C_c 1.378(12) . ?
C18C_c C20C_c 1.403(12) . ?
C18C_c H18C_c 0.9300 . ?
C19C_c C21C_c 1.367(12) . ?
C19C_c H19C_c 0.9300 . ?
C20C_c N2C_c 1.362(13) . ?
C20C_c H20C_c 0.9300 . ?
C21C_c N2C_c 1.317(12) . ?
C21C_c H21C_c 0.9300 . ?
N2C_c Co2 2.079(11) 1_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 124.7(2) . . ?
O1 C1 C2 122.2(2) . . ?
O2 C1 C2 113.0(2) . . ?
C4 C2 C3 118.7(2) . . ?
C4 C2 C1 116.8(2) . . ?
C3 C2 C1 124.5(2) . . ?
C5 C3 C2 119.4(2) . . ?
C5 C3 S1 119.57(18) . . ?
C2 C3 S1 120.97(18) . . ?
C6 C4 C2 121.4(2) . . ?
C6 C4 H4 119.3 . . ?
C2 C4 H4 119.3 . . ?
C7 C5 C3 121.4(2) . . ?
C7 C5 H5 119.3 . . ?
C3 C5 H5 119.3 . . ?
C4 C6 C7 120.5(2) . . ?
C4 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C5 C7 C6 118.6(2) . . ?
C5 C7 C8 122.0(2) . . ?
C6 C7 C8 119.4(2) . . ?
O3 C8 O4 120.8(2) . . ?
O3 C8 C7 121.1(2) . . ?
O4 C8 C7 118.1(2) . . ?
O3 C8 Co1 62.76(13) . . ?
O4 C8 Co1 58.07(13) . . ?
C7 C8 Co1 176.2(2) . . ?
C1 O1 Co2 138.85(16) . . ?
C1 O2 Co1 130.97(18) . 1_455 ?
C8 O3 Co1 87.40(15) . . ?
C8 O4 Co1 91.67(15) . . ?
S1 O5 Co2 129.23(10) . . ?
O7 S1 O6 115.39(14) . . ?
O7 S1 O5 112.85(12) . . ?
O6 S1 O5 110.90(12) . . ?
O7 S1 C3 106.42(12) . . ?
O6 S1 C3 105.38(11) . . ?
O5 S1 C3 104.95(11) . . ?
O2 Co1 N4C_c 86.0(7) 1_655 1_545 ?
O2 Co1 O4 173.98(7) 1_655 . ?
N4C_c Co1 O4 92.8(8) 1_545 . ?
O2 Co1 N1C_c 90.2(11) 1_655 . ?
N4C_c Co1 N1C_c 175.2(10) 1_545 . ?
O4 Co1 N1C_c 90.7(11) . . ?
O2 Co1 N3C_c 91.3(5) 1_655 . ?
N4C_c Co1 N3C_c 95.2(9) 1_545 . ?
O4 Co1 N3C_c 94.7(5) . . ?
N1C_c Co1 N3C_c 87.8(8) . . ?
O2 Co1 N1B_b 85.9(4) 1_655 . ?
O4 Co1 N1B_b 94.5(4) . . ?
O2 Co1 N3_a 92.0(3) 1_655 . ?
O4 Co1 N3_a 94.0(3) . . ?
O2 Co1 N3B_b 97.1(3) 1_655 . ?
O4 Co1 N3B_b 89.0(3) . . ?
N1B_b Co1 N3B_b 90.6(5) . . ?
O2 Co1 N4B_b 88.7(6) 1_655 1_545 ?
O4 Co1 N4B_b 90.4(6) . 1_545 ?
N1B_b Co1 N4B_b 172.0(6) . 1_545 ?
N3B_b Co1 N4B_b 95.9(6) . 1_545 ?
O2 Co1 N4_a 84.9(3) 1_655 1_545 ?
O4 Co1 N4_a 94.2(3) . 1_545 ?
N3_a Co1 N4_a 91.6(4) . 1_545 ?
O2 Co1 N1_a 93.1(4) 1_655 . ?
O4 Co1 N1_a 87.6(4) . . ?
N3_a Co1 N1_a 89.7(5) . . ?
N4_a Co1 N1_a 177.7(5) 1_545 . ?
O2 Co1 O3 113.87(7) 1_655 . ?
N4C_c Co1 O3 83.1(7) 1_545 . ?
O4 Co1 O3 60.11(7) . . ?
N1C_c Co1 O3 95.8(7) . . ?
N3C_c Co1 O3 154.5(5) . . ?
N1B_b Co1 O3 92.7(4) . . ?
N3_a Co1 O3 153.8(3) . . ?
N3B_b Co1 O3 149.1(3) . . ?
N4B_b Co1 O3 84.2(6) 1_545 . ?
N4_a Co1 O3 86.8(3) 1_545 . ?
N1_a Co1 O3 92.9(3) . . ?
N2C_c Co2 N2C_c 180.0(8) 2_575 1_445 ?
N2C_c Co2 O1 83.8(4) 2_575 2_465 ?
N2C_c Co2 O1 96.2(4) 1_445 2_465 ?
N2C_c Co2 O1 96.2(4) 2_575 . ?
N2C_c Co2 O1 83.8(4) 1_445 . ?
O1 Co2 O1 180.0 2_465 . ?
N2C_c Co2 O5 93.6(4) 2_575 2_465 ?
N2C_c Co2 O5 86.4(4) 1_445 2_465 ?
O1 Co2 O5 92.52(7) 2_465 2_465 ?
O1 Co2 O5 87.48(7) . 2_465 ?
N2C_c Co2 O5 86.4(4) 2_575 . ?
N2C_c Co2 O5 93.6(4) 1_445 . ?
O1 Co2 O5 87.48(7) 2_465 . ?
O1 Co2 O5 92.52(7) . . ?
O5 Co2 O5 180.0 2_465 . ?
O1 Co2 N2B_b 91.5(5) 2_465 2_575 ?
O1 Co2 N2B_b 88.5(5) . 2_575 ?
O5 Co2 N2B_b 93.2(5) 2_465 2_575 ?
O5 Co2 N2B_b 86.8(5) . 2_575 ?
O1 Co2 N2B_b 88.5(5) 2_465 1_445 ?
O1 Co2 N2B_b 91.5(5) . 1_445 ?
O5 Co2 N2B_b 86.8(5) 2_465 1_445 ?
O5 Co2 N2B_b 93.2(5) . 1_445 ?
N2B_b Co2 N2B_b 180.0(11) 2_575 1_445 ?
O1 Co2 N2_a 90.2(2) 2_465 1_445 ?
O1 Co2 N2_a 89.8(2) . 1_445 ?
O5 Co2 N2_a 91.4(2) 2_465 1_445 ?
O5 Co2 N2_a 88.6(2) . 1_445 ?
O1 Co2 N2_a 89.8(2) 2_465 2_575 ?
O1 Co2 N2_a 90.2(2) . 2_575 ?
O5 Co2 N2_a 88.6(2) 2_465 2_575 ?
O5 Co2 N2_a 91.4(2) . 2_575 ?
N2_a Co2 N2_a 180.0(5) 1_445 2_575 ?
N3_a C22_a C24_a 123.5(9) . . ?
N3_a C22_a H22_a 118.3 . . ?
C24_a C22_a H22_a 118.3 . . ?
N3_a C23_a C25_a 125.1(9) . . ?
N3_a C23_a H23_a 117.4 . . ?
C25_a C23_a H23_a 117.4 . . ?
C26_a C24_a C22_a 120.4(8) . . ?
C26_a C24_a H24_a 119.8 . . ?
C22_a C24_a H24_a 119.8 . . ?
C23_a C25_a C26_a 118.7(8) . . ?
C23_a C25_a H25_a 120.6 . . ?
C26_a C25_a H25_a 120.6 . . ?
C24_a C26_a C25_a 116.9(7) . . ?
C24_a C26_a C27_a 119.3(8) . . ?
C25_a C26_a C27_a 123.8(8) . . ?
C26_a C27_a C28_a 112.8(7) . . ?
C26_a C27_a H27A_a 109.0 . . ?
C28_a C27_a H27A_a 109.0 . . ?
C26_a C27_a H27B_a 109.0 . . ?
C28_a C27_a H27B_a 109.0 . . ?
H27A_a C27_a H27B_a 107.8 . . ?
C29_a C28_a C27_a 111.9(7) . . ?
C29_a C28_a H28A_a 109.2 . . ?
C27_a C28_a H28A_a 109.2 . . ?
C29_a C28_a H28B_a 109.2 . . ?
C27_a C28_a H28B_a 109.2 . . ?
H28A_a C28_a H28B_a 107.9 . . ?
C28_a C29_a C30_a 113.2(7) . . ?
C28_a C29_a H29A_a 108.9 . . ?
C30_a C29_a H29A_a 108.9 . . ?
C28_a C29_a H29B_a 108.9 . . ?
C30_a C29_a H29B_a 108.9 . . ?
H29A_a C29_a H29B_a 107.7 . . ?
C32_a C30_a C31_a 114.3(6) . . ?
C32_a C30_a C29_a 121.4(7) . . ?
C31_a C30_a C29_a 123.5(7) . . ?
C30_a C31_a C33_a 122.4(8) . . ?
C30_a C31_a H31_a 118.8 . . ?
C33_a C31_a H31_a 118.8 . . ?
C30_a C32_a C34_a 120.9(7) . . ?
C30_a C32_a H32_a 119.5 . . ?
C34_a C32_a H32_a 119.5 . . ?
N4_a C33_a C31_a 121.3(9) . . ?
N4_a C33_a H33_a 119.4 . . ?
C31_a C33_a H33_a 119.4 . . ?
N4_a C34_a C32_a 124.5(9) . . ?
N4_a C34_a H34_a 117.7 . . ?
C32_a C34_a H34_a 117.7 . . ?
C23_a N3_a C22_a 115.1(10) . . ?
C23_a N3_a Co1 118.5(7) . . ?
C22_a N3_a Co1 123.8(7) . . ?
C34_a N4_a C33_a 115.0(9) . . ?
C34_a N4_a Co1 123.5(6) . 1_565 ?
C33_a N4_a Co1 121.2(7) . 1_565 ?
N3B_b C22B_b C24B_b 121.8(11) . . ?
N3B_b C22B_b H22B_b 119.1 . . ?
C24B_b C22B_b H22B_b 119.1 . . ?
N3B_b C23B_b C25B_b 123.4(11) . . ?
N3B_b C23B_b H23B_b 118.3 . . ?
C25B_b C23B_b H23B_b 118.3 . . ?
C22B_b C24B_b C26B_b 120.0(11) . . ?
C22B_b C24B_b H24B_b 120.0 . . ?
C26B_b C24B_b H24B_b 120.0 . . ?
C23B_b C25B_b C26B_b 120.7(11) . . ?
C23B_b C25B_b H25B_b 119.7 . . ?
C26B_b C25B_b H25B_b 119.7 . . ?
C24B_b C26B_b C25B_b 115.9(10) . . ?
C24B_b C26B_b C27B_b 128.4(12) . . ?
C25B_b C26B_b C27B_b 115.5(11) . . ?
C26B_b C27B_b C28B_b 112.6(12) . . ?
C26B_b C27B_b H27C_b 109.1 . . ?
C28B_b C27B_b H27C_b 109.1 . . ?
C26B_b C27B_b H27D_b 109.1 . . ?
C28B_b C27B_b H27D_b 109.1 . . ?
H27C_b C27B_b H27D_b 107.8 . . ?
C29B_b C28B_b C27B_b 116.1(12) . . ?
C29B_b C28B_b H28C_b 108.3 . . ?
C27B_b C28B_b H28C_b 108.3 . . ?
C29B_b C28B_b H28D_b 108.3 . . ?
C27B_b C28B_b H28D_b 108.3 . . ?
H28C_b C28B_b H28D_b 107.4 . . ?
C28B_b C29B_b C30B_b 114.4(11) . . ?
C28B_b C29B_b H29C_b 108.7 . . ?
C30B_b C29B_b H29C_b 108.7 . . ?
C28B_b C29B_b H29D_b 108.7 . . ?
C30B_b C29B_b H29D_b 108.7 . . ?
H29C_b C29B_b H29D_b 107.6 . . ?
C31B_b C30B_b C32B_b 117.7(10) . . ?
C31B_b C30B_b C29B_b 117.3(11) . . ?
C32B_b C30B_b C29B_b 125.0(12) . . ?
C30B_b C31B_b C33B_b 117.7(10) . . ?
C30B_b C31B_b H31B_b 121.1 . . ?
C33B_b C31B_b H31B_b 121.1 . . ?
C34B_b C32B_b C30B_b 121.8(13) . . ?
C34B_b C32B_b H32B_b 119.1 . . ?
C30B_b C32B_b H32B_b 119.1 . . ?
N4B_b C33B_b C31B_b 124.6(13) . . ?
N4B_b C33B_b H33B_b 117.7 . . ?
C31B_b C33B_b H33B_b 117.7 . . ?
N4B_b C34B_b C32B_b 121.1(14) . . ?
N4B_b C34B_b H34B_b 119.4 . . ?
C32B_b C34B_b H34B_b 119.4 . . ?
C23B_b N3B_b C22B_b 118.0(11) . . ?
C23B_b N3B_b Co1 118.0(9) . . ?
C22B_b N3B_b Co1 122.9(9) . . ?
C34B_b N4B_b C33B_b 116.3(15) . . ?
C34B_b N4B_b Co1 120.7(10) . 1_565 ?
C33B_b N4B_b Co1 121.4(12) . 1_565 ?
N3C_c C22C_c C24C_c 121.6(14) . . ?
N3C_c C22C_c H22C_c 119.2 . . ?
C24C_c C22C_c H22C_c 119.2 . . ?
N3C_c C23C_c C25C_c 123.6(16) . . ?
N3C_c C23C_c H23C_c 118.2 . . ?
C25C_c C23C_c H23C_c 118.2 . . ?
C22C_c C24C_c C26C_c 121.7(12) . . ?
C22C_c C24C_c H24C_c 119.1 . . ?
C26C_c C24C_c H24C_c 119.1 . . ?
C23C_c C25C_c C26C_c 118.7(13) . . ?
C23C_c C25C_c H25C_c 120.7 . . ?
C26C_c C25C_c H25C_c 120.7 . . ?
C24C_c C26C_c C25C_c 116.9(10) . . ?
C24C_c C26C_c C27C_c 124.7(11) . . ?
C25C_c C26C_c C27C_c 118.2(11) . . ?
C26C_c C27C_c C28C_c 118.7(11) . . ?
C26C_c C27C_c H27E_c 107.6 . . ?
C28C_c C27C_c H27E_c 107.6 . . ?
C26C_c C27C_c H27F_c 107.6 . . ?
C28C_c C27C_c H27F_c 107.6 . . ?
H27E_c C27C_c H27F_c 107.1 . . ?
C29C_c C28C_c C27C_c 119.1(13) . . ?
C29C_c C28C_c H28E_c 107.5 . . ?
C27C_c C28C_c H28E_c 107.5 . . ?
C29C_c C28C_c H28F_c 107.5 . . ?
C27C_c C28C_c H28F_c 107.5 . . ?
H28E_c C28C_c H28F_c 107.0 . . ?
C28C_c C29C_c C30C_c 120.1(11) . . ?
C28C_c C29C_c H29E_c 107.3 . . ?
C30C_c C29C_c H29E_c 107.3 . . ?
C28C_c C29C_c H29F_c 107.3 . . ?
C30C_c C29C_c H29F_c 107.3 . . ?
H29E_c C29C_c H29F_c 106.9 . . ?
C31C_c C30C_c C32C_c 115.4(11) . . ?
C31C_c C30C_c C29C_c 123.9(11) . . ?
C32C_c C30C_c C29C_c 120.7(12) . . ?
C30C_c C31C_c C33C_c 121.6(12) . . ?
C30C_c C31C_c H31C_c 119.2 . . ?
C33C_c C31C_c H31C_c 119.2 . . ?
C34C_c C32C_c C30C_c 118.6(15) . . ?
C34C_c C32C_c H32C_c 120.7 . . ?
C30C_c C32C_c H32C_c 120.7 . . ?
N4C_c C33C_c C31C_c 125.3(15) . . ?
N4C_c C33C_c H33C_c 117.4 . . ?
C31C_c C33C_c H33C_c 117.4 . . ?
N4C_c C34C_c C32C_c 125.5(16) . . ?
N4C_c C34C_c H34C_c 117.2 . . ?
C32C_c C34C_c H34C_c 117.2 . . ?
C23C_c N3C_c C22C_c 117.4(16) . . ?
C23C_c N3C_c Co1 122.6(12) . . ?
C22C_c N3C_c Co1 116.8(12) . . ?
C34C_c N4C_c C33C_c 113.2(14) . . ?
C34C_c N4C_c Co1 123.5(12) . 1_565 ?
C33C_c N4C_c Co1 122.8(13) . 1_565 ?
N1_a C9_a C11_a 124.3(9) . . ?
N1_a C9_a H9_a 117.8 . . ?
C11_a C9_a H9_a 117.8 . . ?
N1_a C10_a C12_a 122.5(7) . . ?
N1_a C10_a H10_a 118.7 . . ?
C12_a C10_a H10_a 118.7 . . ?
C13_a C11_a C9_a 122.0(9) . . ?
C13_a C11_a H11_a 119.0 . . ?
C9_a C11_a H11_a 119.0 . . ?
C10_a C12_a C13_a 121.1(7) . . ?
C10_a C12_a H12_a 119.5 . . ?
C13_a C12_a H12_a 119.5 . . ?
C11_a C13_a C12_a 114.2(7) . . ?
C11_a C13_a C14_a 121.5(9) . . ?
C12_a C13_a C14_a 124.1(8) . . ?
C15_a C14_a C13_a 116.2(9) . . ?
C15_a C14_a H14A_a 108.2 . . ?
C13_a C14_a H14A_a 108.2 . . ?
C15_a C14_a H14B_a 108.2 . . ?
C13_a C14_a H14B_a 108.2 . . ?
H14A_a C14_a H14B_a 107.4 . . ?
C14_a C15_a C16_a 112.7(7) . . ?
C14_a C15_a H15A_a 109.0 . . ?
C16_a C15_a H15A_a 109.0 . . ?
C14_a C15_a H15B_a 109.0 . . ?
C16_a C15_a H15B_a 109.0 . . ?
H15A_a C15_a H15B_a 107.8 . . ?
C17_a C16_a C15_a 113.9(6) . . ?
C17_a C16_a H16A_a 108.8 . . ?
C15_a C16_a H16A_a 108.8 . . ?
C17_a C16_a H16B_a 108.8 . . ?
C15_a C16_a H16B_a 108.8 . . ?
H16A_a C16_a H16B_a 107.7 . . ?
C18_a C17_a C19_a 117.2(7) . . ?
C18_a C17_a C16_a 120.4(8) . . ?
C19_a C17_a C16_a 122.2(8) . . ?
C17_a C18_a C20_a 120.6(8) . . ?
C17_a C18_a H18_a 119.7 . . ?
C20_a C18_a H18_a 119.7 . . ?
C17_a C19_a C21_a 119.6(8) . . ?
C17_a C19_a H19_a 120.2 . . ?
C21_a C19_a H19_a 120.2 . . ?
N2_a C20_a C18_a 121.5(9) . . ?
N2_a C20_a H20_a 119.2 . . ?
C18_a C20_a H20_a 119.2 . . ?
N2_a C21_a C19_a 121.9(8) . . ?
N2_a C21_a H21_a 119.0 . . ?
C19_a C21_a H21_a 119.0 . . ?
C9_a N1_a C10_a 115.7(9) . . ?
C9_a N1_a Co1 118.1(6) . . ?
C10_a N1_a Co1 125.3(7) . . ?
C20_a N2_a C21_a 119.1(8) . . ?
C20_a N2_a Co2 121.1(6) . 1_665 ?
C21_a N2_a Co2 117.8(6) . 1_665 ?
N1B_b C9B_b C11B_b 123.3(14) . . ?
N1B_b C9B_b H9B_b 118.3 . . ?
C11B_b C9B_b H9B_b 118.3 . . ?
N1B_b C10B_b C12B_b 122.1(10) . . ?
N1B_b C10B_b H10B_b 118.9 . . ?
C12B_b C10B_b H10B_b 118.9 . . ?
C13B_b C11B_b C9B_b 122.2(13) . . ?
C13B_b C11B_b H11B_b 118.9 . . ?
C9B_b C11B_b H11B_b 118.9 . . ?
C13B_b C12B_b C10B_b 121.1(10) . . ?
C13B_b C12B_b H12B_b 119.4 . . ?
C10B_b C12B_b H12B_b 119.4 . . ?
C11B_b C13B_b C12B_b 112.6(12) . . ?
C11B_b C13B_b C14B_b 123.1(12) . . ?
C12B_b C13B_b C14B_b 120.6(12) . . ?
C15B_b C14B_b C13B_b 112.2(12) . . ?
C15B_b C14B_b H14C_b 109.2 . . ?
C13B_b C14B_b H14C_b 109.2 . . ?
C15B_b C14B_b H14D_b 109.2 . . ?
C13B_b C14B_b H14D_b 109.2 . . ?
H14C_b C14B_b H14D_b 107.9 . . ?
C14B_b C15B_b C16B_b 116.2(10) . . ?
C14B_b C15B_b H15C_b 108.2 . . ?
C16B_b C15B_b H15C_b 108.2 . . ?
C14B_b C15B_b H15D_b 108.2 . . ?
C16B_b C15B_b H15D_b 108.2 . . ?
H15C_b C15B_b H15D_b 107.4 . . ?
C17B_b C16B_b C15B_b 113.6(10) . . ?
C17B_b C16B_b H16C_b 108.8 . . ?
C15B_b C16B_b H16C_b 108.8 . . ?
C17B_b C16B_b H16D_b 108.8 . . ?
C15B_b C16B_b H16D_b 108.8 . . ?
H16C_b C16B_b H16D_b 107.7 . . ?
C18B_b C17B_b C19B_b 116.7(10) . . ?
C18B_b C17B_b C16B_b 122.8(10) . . ?
C19B_b C17B_b C16B_b 119.8(10) . . ?
C20B_b C18B_b C17B_b 120.5(11) . . ?
C20B_b C18B_b H18B_b 119.7 . . ?
C17B_b C18B_b H18B_b 119.7 . . ?
C21B_b C19B_b C17B_b 118.2(10) . . ?
C21B_b C19B_b H19B_b 120.9 . . ?
C17B_b C19B_b H19B_b 120.9 . . ?
N2B_b C20B_b C18B_b 123.7(13) . . ?
N2B_b C20B_b H20B_b 118.1 . . ?
C18B_b C20B_b H20B_b 118.1 . . ?
N2B_b C21B_b C19B_b 124.0(12) . . ?
N2B_b C21B_b H21B_b 118.0 . . ?
C19B_b C21B_b H21B_b 118.0 . . ?
C9B_b N1B_b C10B_b 114.8(11) . . ?
C9B_b N1B_b Co1 122.5(9) . . ?
C10B_b N1B_b Co1 121.4(10) . . ?
C21B_b N2B_b C20B_b 115.3(13) . . ?
C21B_b N2B_b Co2 127.3(11) . 1_665 ?
C20B_b N2B_b Co2 117.4(10) . 1_665 ?
N1C_c C9C_c C11C_c 124.7(17) . . ?
N1C_c C9C_c H9C_c 117.6 . . ?
C11C_c C9C_c H9C_c 117.6 . . ?
N1C_c C10C_c C12C_c 124.0(13) . . ?
N1C_c C10C_c H10C_c 118.0 . . ?
C12C_c C10C_c H10C_c 118.0 . . ?
C13C_c C11C_c C9C_c 119.4(16) . . ?
C13C_c C11C_c H11C_c 120.3 . . ?
C9C_c C11C_c H11C_c 120.3 . . ?
C13C_c C12C_c C10C_c 120.7(12) . . ?
C13C_c C12C_c H12C_c 119.6 . . ?
C10C_c C12C_c H12C_c 119.6 . . ?
C12C_c C13C_c C11C_c 114.3(15) . . ?
C12C_c C13C_c C14C_c 117.9(13) . . ?
C11C_c C13C_c C14C_c 126.6(14) . . ?
C15C_c C14C_c C13C_c 113.6(10) . . ?
C15C_c C14C_c H14E_c 108.8 . . ?
C13C_c C14C_c H14E_c 108.8 . . ?
C15C_c C14C_c H14F_c 108.8 . . ?
C13C_c C14C_c H14F_c 108.8 . . ?
H14E_c C14C_c H14F_c 107.7 . . ?
C14C_c C15C_c C16C_c 114.9(10) . . ?
C14C_c C15C_c H15E_c 108.5 . . ?
C16C_c C15C_c H15E_c 108.5 . . ?
C14C_c C15C_c H15F_c 108.5 . . ?
C16C_c C15C_c H15F_c 108.5 . . ?
H15E_c C15C_c H15F_c 107.5 . . ?
C17C_c C16C_c C15C_c 114.4(10) . . ?
C17C_c C16C_c H16E_c 108.7 . . ?
C15C_c C16C_c H16E_c 108.7 . . ?
C17C_c C16C_c H16F_c 108.7 . . ?
C15C_c C16C_c H16F_c 108.7 . . ?
H16E_c C16C_c H16F_c 107.6 . . ?
C18C_c C17C_c C19C_c 116.2(9) . . ?
C18C_c C17C_c C16C_c 125.3(11) . . ?
C19C_c C17C_c C16C_c 118.4(10) . . ?
C17C_c C18C_c C20C_c 119.4(11) . . ?
C17C_c C18C_c H18C_c 120.3 . . ?
C20C_c C18C_c H18C_c 120.3 . . ?
C21C_c C19C_c C17C_c 120.7(12) . . ?
C21C_c C19C_c H19C_c 119.7 . . ?
C17C_c C19C_c H19C_c 119.7 . . ?
N2C_c C20C_c C18C_c 123.3(12) . . ?
N2C_c C20C_c H20C_c 118.3 . . ?
C18C_c C20C_c H20C_c 118.3 . . ?
N2C_c C21C_c C19C_c 125.2(13) . . ?
N2C_c C21C_c H21C_c 117.4 . . ?
C19C_c C21C_c H21C_c 117.4 . . ?
C9C_c N1C_c C10C_c 111.9(16) . . ?
C9C_c N1C_c Co1 116.8(11) . . ?
C10C_c N1C_c Co1 128.8(15) . . ?
C21C_c N2C_c C20C_c 114.6(11) . . ?
C21C_c N2C_c Co2 124.0(9) . 1_665 ?
C20C_c N2C_c Co2 118.7(9) . 1_665 ?

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
O1 C1 C2 C4 121.8(3) . . . . ?
O2 C1 C2 C4 -53.3(3) . . . . ?
O1 C1 C2 C3 -60.0(4) . . . . ?
O2 C1 C2 C3 124.9(3) . . . . ?
C4 C2 C3 C5 1.3(4) . . . . ?
C1 C2 C3 C5 -176.8(2) . . . . ?
C4 C2 C3 S1 -179.9(2) . . . . ?
C1 C2 C3 S1 1.9(4) . . . . ?
C3 C2 C4 C6 -1.8(4) . . . . ?
C1 C2 C4 C6 176.5(3) . . . . ?
C2 C3 C5 C7 0.2(4) . . . . ?
S1 C3 C5 C7 -178.6(2) . . . . ?
C2 C4 C6 C7 0.6(4) . . . . ?
C3 C5 C7 C6 -1.3(4) . . . . ?
C3 C5 C7 C8 176.2(2) . . . . ?
C4 C6 C7 C5 0.9(4) . . . . ?
C4 C6 C7 C8 -176.6(3) . . . . ?
C5 C7 C8 O3 23.6(4) . . . . ?
C6 C7 C8 O3 -158.9(3) . . . . ?
C5 C7 C8 O4 -156.6(3) . . . . ?
C6 C7 C8 O4 20.9(4) . . . . ?
O2 C1 O1 Co2 -170.43(17) . . . . ?
C2 C1 O1 Co2 15.1(4) . . . . ?
O1 C1 O2 Co1 -16.0(4) . . . 1_455 ?
C2 C1 O2 Co1 158.92(16) . . . 1_455 ?
O4 C8 O3 Co1 0.4(3) . . . . ?
C7 C8 O3 Co1 -179.8(2) . . . . ?
O3 C8 O4 Co1 -0.4(3) . . . . ?
C7 C8 O4 Co1 179.8(2) . . . . ?
Co2 O5 S1 O7 51.24(17) . . . . ?
Co2 O5 S1 O6 -177.55(12) . . . . ?
Co2 O5 S1 C3 -64.23(15) . . . . ?
C5 C3 S1 O7 133.5(2) . . . . ?
C2 C3 S1 O7 -45.2(2) . . . . ?
C5 C3 S1 O6 10.6(2) . . . . ?
C2 C3 S1 O6 -168.2(2) . . . . ?
C5 C3 S1 O5 -106.6(2) . . . . ?
C2 C3 S1 O5 74.6(2) . . . . ?
N3_a C22_a C24_a C26_a -1.0(13) . . . . ?
N3_a C23_a C25_a C26_a 0.0(13) . . . . ?
C22_a C24_a C26_a C25_a 4.7(14) . . . . ?
C22_a C24_a C26_a C27_a -176.0(10) . . . . ?
C23_a C25_a C26_a C24_a -4.2(14) . . . . ?
C23_a C25_a C26_a C27_a 176.5(10) . . . . ?
C24_a C26_a C27_a C28_a 94.8(12) . . . . ?
C25_a C26_a C27_a C28_a -86.0(13) . . . . ?
C26_a C27_a C28_a C29_a -75.6(11) . . . . ?
C27_a C28_a C29_a C30_a -179.1(7) . . . . ?
C28_a C29_a C30_a C32_a 53.8(12) . . . . ?
C28_a C29_a C30_a C31_a -137.2(9) . . . . ?
C32_a C30_a C31_a C33_a -8.3(13) . . . . ?
C29_a C30_a C31_a C33_a -178.0(9) . . . . ?
C31_a C30_a C32_a C34_a 9.0(13) . . . . ?
C29_a C30_a C32_a C34_a 179.0(9) . . . . ?
C30_a C31_a C33_a N4_a -1.9(16) . . . . ?
C30_a C32_a C34_a N4_a 0.4(16) . . . . ?
C25_a C23_a N3_a C22_a 3.7(11) . . . . ?
C25_a C23_a N3_a Co1 -158.9(9) . . . . ?
C24_a C22_a N3_a C23_a -3.1(10) . . . . ?
C24_a C22_a N3_a Co1 158.4(10) . . . . ?
C32_a C34_a N4_a C33_a -10.7(16) . . . . ?
C32_a C34_a N4_a Co1 175.9(8) . . . 1_565 ?
C31_a C33_a N4_a C34_a 11.2(16) . . . . ?
C31_a C33_a N4_a Co1 -175.3(8) . . . 1_565 ?
N3B_b C22B_b C24B_b C26B_b 1(2) . . . . ?
N3B_b C23B_b C25B_b C26B_b -2(2) . . . . ?
C22B_b C24B_b C26B_b C25B_b 2(2) . . . . ?
C22B_b C24B_b C26B_b C27B_b -174.6(16) . . . . ?
C23B_b C25B_b C26B_b C24B_b -1(3) . . . . ?
C23B_b C25B_b C26B_b C27B_b 175.5(13) . . . . ?
C24B_b C26B_b C27B_b C28B_b 106(2) . . . . ?
C25B_b C26B_b C27B_b C28B_b -70(2) . . . . ?
C26B_b C27B_b C28B_b C29B_b -56.4(19) . . . . ?
C27B_b C28B_b C29B_b C30B_b -172.6(13) . . . . ?
C28B_b C29B_b C30B_b C31B_b -141.5(15) . . . . ?
C28B_b C29B_b C30B_b C32B_b 39(2) . . . . ?
C32B_b C30B_b C31B_b C33B_b 0.8(15) . . . . ?
C29B_b C30B_b C31B_b C33B_b -178.7(14) . . . . ?
C31B_b C30B_b C32B_b C34B_b -3.7(19) . . . . ?
C29B_b C30B_b C32B_b C34B_b 175.7(17) . . . . ?
C30B_b C31B_b C33B_b N4B_b 7(2) . . . . ?
C30B_b C32B_b C34B_b N4B_b -1(2) . . . . ?
C25B_b C23B_b N3B_b C22B_b 3.8(16) . . . . ?
C25B_b C23B_b N3B_b Co1 -164.7(11) . . . . ?
C24B_b C22B_b N3B_b C23B_b -3.3(15) . . . . ?
C24B_b C22B_b N3B_b Co1 164.6(11) . . . . ?
C32B_b C34B_b N4B_b C33B_b 7(2) . . . . ?
C32B_b C34B_b N4B_b Co1 173.3(17) . . . 1_565 ?
C31B_b C33B_b N4B_b C34B_b -11(2) . . . . ?
C31B_b C33B_b N4B_b Co1 -176.5(13) . . . 1_565 ?
N3C_c C22C_c C24C_c C26C_c -0.5(7) . . . . ?
N3C_c C23C_c C25C_c C26C_c 0.3(7) . . . . ?
C22C_c C24C_c C26C_c C25C_c 0.7(9) . . . . ?
C22C_c C24C_c C26C_c C27C_c -174.5(13) . . . . ?
C23C_c C25C_c C26C_c C24C_c -0.6(8) . . . . ?
C23C_c C25C_c C26C_c C27C_c 174.9(13) . . . . ?
C24C_c C26C_c C27C_c C28C_c 98.6(16) . . . . ?
C25C_c C26C_c C27C_c C28C_c -76.5(17) . . . . ?
C26C_c C27C_c C28C_c C29C_c -45(2) . . . . ?
C27C_c C28C_c C29C_c C30C_c 176.8(15) . . . . ?
C28C_c C29C_c C30C_c C31C_c -170.3(17) . . . . ?
C28C_c C29C_c C30C_c C32C_c 13(3) . . . . ?
C32C_c C30C_c C31C_c C33C_c -0.9(17) . . . . ?
C29C_c C30C_c C31C_c C33C_c -178.1(19) . . . . ?
C31C_c C30C_c C32C_c C34C_c 0(2) . . . . ?
C29C_c C30C_c C32C_c C34C_c 177(2) . . . . ?
C30C_c C31C_c C33C_c N4C_c 5(3) . . . . ?
C30C_c C32C_c C34C_c N4C_c -3(3) . . . . ?
C25C_c C23C_c N3C_c C22C_c -0.1(3) . . . . ?
C25C_c C23C_c N3C_c Co1 -159.2(16) . . . . ?
C24C_c C22C_c N3C_c C23C_c 0.2(3) . . . . ?
C24C_c C22C_c N3C_c Co1 160.5(15) . . . . ?
C32C_c C34C_c N4C_c C33C_c 6(3) . . . . ?
C32C_c C34C_c N4C_c Co1 179(2) . . . 1_565 ?
C31C_c C33C_c N4C_c C34C_c -8(3) . . . . ?
C31C_c C33C_c N4C_c Co1 -180.0(18) . . . 1_565 ?
N1_a C9_a C11_a C13_a 2(3) . . . . ?
N1_a C10_a C12_a C13_a -3(2) . . . . ?
C9_a C11_a C13_a C12_a -3(3) . . . . ?
C9_a C11_a C13_a C14_a -177.7(18) . . . . ?
C10_a C12_a C13_a C11_a 3(3) . . . . ?
C10_a C12_a C13_a C14_a 178.1(16) . . . . ?
C11_a C13_a C14_a C15_a -44(3) . . . . ?
C12_a C13_a C14_a C15_a 141.6(19) . . . . ?
C13_a C14_a C15_a C16_a -178.3(12) . . . . ?
C14_a C15_a C16_a C17_a 64.8(11) . . . . ?
C15_a C16_a C17_a C18_a 86.7(9) . . . . ?
C15_a C16_a C17_a C19_a -98.1(8) . . . . ?
C19_a C17_a C18_a C20_a 0.0(2) . . . . ?
C16_a C17_a C18_a C20_a 175.5(8) . . . . ?
C18_a C17_a C19_a C21_a -0.1(3) . . . . ?
C16_a C17_a C19_a C21_a -175.4(8) . . . . ?
C17_a C18_a C20_a N2_a 0.0(3) . . . . ?
C17_a C19_a C21_a N2_a 0.1(4) . . . . ?
C11_a C9_a N1_a C10_a -1(2) . . . . ?
C11_a C9_a N1_a Co1 -171.4(11) . . . . ?
C12_a C10_a N1_a C9_a 2.0(19) . . . . ?
C12_a C10_a N1_a Co1 171.1(8) . . . . ?
C18_a C20_a N2_a C21_a 0.1(3) . . . . ?
C18_a C20_a N2_a Co2 -163.4(6) . . . 1_665 ?
C19_a C21_a N2_a C20_a -0.1(4) . . . . ?
C19_a C21_a N2_a Co2 163.9(6) . . . 1_665 ?
N1B_b C9B_b C11B_b C13B_b -7(4) . . . . ?
N1B_b C10B_b C12B_b C13B_b -1(2) . . . . ?
C9B_b C11B_b C13B_b C12B_b 19(4) . . . . ?
C9B_b C11B_b C13B_b C14B_b 178(2) . . . . ?
C10B_b C12B_b C13B_b C11B_b -15(3) . . . . ?
C10B_b C12B_b C13B_b C14B_b -174.4(15) . . . . ?
C11B_b C13B_b C14B_b C15B_b -30(3) . . . . ?
C12B_b C13B_b C14B_b C15B_b 127.1(19) . . . . ?
C13B_b C14B_b C15B_b C16B_b 170.7(13) . . . . ?
C14B_b C15B_b C16B_b C17B_b 56.4(17) . . . . ?
C15B_b C16B_b C17B_b C18B_b 71.7(17) . . . . ?
C15B_b C16B_b C17B_b C19B_b -98.1(14) . . . . ?
C19B_b C17B_b C18B_b C20B_b -9(2) . . . . ?
C16B_b C17B_b C18B_b C20B_b -178.6(16) . . . . ?
C18B_b C17B_b C19B_b C21B_b 11.3(18) . . . . ?
C16B_b C17B_b C19B_b C21B_b -178.3(12) . . . . ?
C17B_b C18B_b C20B_b N2B_b -3(3) . . . . ?
C17B_b C19B_b C21B_b N2B_b -3(2) . . . . ?
C11B_b C9B_b N1B_b C10B_b -11(3) . . . . ?
C11B_b C9B_b N1B_b Co1 -178(2) . . . . ?
C12B_b C10B_b N1B_b C9B_b 14(2) . . . . ?
C12B_b C10B_b N1B_b Co1 -178.6(10) . . . . ?
C19B_b C21B_b N2B_b C20B_b -9(3) . . . . ?
C19B_b C21B_b N2B_b Co2 171.0(12) . . . 1_665 ?
C18B_b C20B_b N2B_b C21B_b 12(3) . . . . ?
C18B_b C20B_b N2B_b Co2 -167.8(17) . . . 1_665 ?
N1C_c C9C_c C11C_c C13C_c 6(7) . . . . ?
N1C_c C10C_c C12C_c C13C_c 7(4) . . . . ?
C10C_c C12C_c C13C_c C11C_c 14(5) . . . . ?
C10C_c C12C_c C13C_c C14C_c -178(2) . . . . ?
C9C_c C11C_c C13C_c C12C_c -19(6) . . . . ?
C9C_c C11C_c C13C_c C14C_c 174(4) . . . . ?
C12C_c C13C_c C14C_c C15C_c -178(3) . . . . ?
C11C_c C13C_c C14C_c C15C_c -12(5) . . . . ?
C13C_c C14C_c C15C_c C16C_c 174(2) . . . . ?
C14C_c C15C_c C16C_c C17C_c 59.3(17) . . . . ?
C15C_c C16C_c C17C_c C18C_c 65.5(17) . . . . ?
C15C_c C16C_c C17C_c C19C_c -111.6(13) . . . . ?
C19C_c C17C_c C18C_c C20C_c -8(2) . . . . ?
C16C_c C17C_c C18C_c C20C_c 174.8(17) . . . . ?
C18C_c C17C_c C19C_c C21C_c 3.4(18) . . . . ?
C16C_c C17C_c C19C_c C21C_c -179.2(13) . . . . ?
C17C_c C18C_c C20C_c N2C_c 9(3) . . . . ?
C17C_c C19C_c C21C_c N2C_c 1(2) . . . . ?
C11C_c C9C_c N1C_c C10C_c 14(6) . . . . ?
C11C_c C9C_c N1C_c Co1 178(4) . . . . ?
C12C_c C10C_c N1C_c C9C_c -20(4) . . . . ?
C12C_c C10C_c N1C_c Co1 178.6(18) . . . . ?
C19C_c C21C_c N2C_c C20C_c -1(2) . . . . ?
C19C_c C21C_c N2C_c Co2 160.4(13) . . . 1_665 ?
C18C_c C20C_c N2C_c C21C_c -4(3) . . . . ?
C18C_c C20C_c N2C_c Co2 -166.6(17) . . . 1_665 ?

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.060

_shelxl_version_number           2014-1



