# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_dry_1
_database_code_depnum_ccdc_archive 'CCDC 1416671'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H30 Co3 N6 O12 S3'
_chemical_formula_sum            'C42 H30 Co3 N6 O12 S3'
_chemical_formula_weight         1083.69

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                   10.947(2)
_cell_length_b                   11.0433(16)
_cell_length_c                   17.924(4)
_cell_angle_alpha                99.305(15)
_cell_angle_beta                 96.750(17)
_cell_angle_gamma                90.261(13)
_cell_volume                     2122.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1205
_cell_measurement_theta_min      3.5350
_cell_measurement_theta_max      24.2890

_exptl_crystal_description       block
_exptl_crystal_colour            blue-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_F_000             1098
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.379
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.49503
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12208
_diffrn_reflns_av_unetI/netI     0.2536
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.123
_diffrn_reflns_theta_max         29.225
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             9328
_reflns_number_gt                3075
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    PLATON
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9328
_refine_ls_number_parameters     536
_refine_ls_number_restraints     396
_refine_ls_R_factor_all          0.3281
_refine_ls_R_factor_gt           0.2028
_refine_ls_wR_factor_ref         0.5315
_refine_ls_wR_factor_gt          0.4767
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002

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
Co1A Co 0.8175(3) 0.2108(3) 0.75805(16) 0.0717(10) Uani 1 1 d . U . . .
Co2A Co 0.8529(4) 0.2438(4) 0.91682(17) 0.0963(14) Uani 1 1 d . U . . .
S1A S 0.8150(8) -0.1974(5) 0.4218(4) 0.115(3) Uani 1 1 d . U . . .
S2A S 0.8435(9) 0.1985(7) 1.3030(5) 0.131(3) Uani 1 1 d . U . . .
N2A N 0.9166(19) -0.1949(15) 0.5594(11) 0.111(8) Uani 1 1 d . U . . .
H2A1 H 0.9372 -0.1563 0.6049 0.134 Uiso 1 1 calc R U . . .
H2A2 H 0.9332 -0.2712 0.5481 0.134 Uiso 1 1 calc R U . . .
N4A N 0.892(2) 0.0515(19) 1.1831(11) 0.148(11) Uani 1 1 d . U . . .
H4A1 H 0.9034 0.0363 1.1359 0.177 Uiso 1 1 calc R U . . .
H4A2 H 0.9020 -0.0053 1.2108 0.177 Uiso 1 1 calc R U . . .
O1A O 0.8080(12) 0.0269(8) 0.7685(9) 0.078(4) Uani 1 1 d . U . . .
O2A O 0.8582(15) 0.0521(11) 0.9052(6) 0.085(5) Uani 1 1 d . U . . .
O3A O 0.0027(14) 0.2040(14) 0.7874(8) 0.091(5) Uani 1 1 d . U . . .
O4A O 0.0424(13) 0.2570(14) 0.9147(7) 0.087(5) Uani 1 1 d . U . . .
O5A O 0.8289(14) -0.6017(13) 0.7633(8) 0.086(5) Uani 1 1 d . U . . .
O6A O 0.8536(17) -0.5768(14) 0.8930(7) 0.104(6) Uani 1 1 d . U . . .
O7A O 0.6368(13) 0.2141(14) 0.7657(7) 0.082(4) Uani 1 1 d . U . . .
O8A O 0.6661(17) 0.2423(16) 0.8926(9) 0.109(6) Uani 1 1 d . U . . .
C1A C 0.823(2) -0.0194(16) 0.8395(11) 0.068(6) Uani 1 1 d . U . . .
C2A C 0.834(2) -0.151(2) 0.8405(12) 0.089(7) Uani 1 1 d . U . . .
C3A C 0.8130(19) -0.225(2) 0.7706(12) 0.086(7) Uani 1 1 d . U . . .
H3A H 0.7980 -0.1911 0.7264 0.103 Uiso 1 1 calc R U . . .
C4A C 0.8144(18) -0.357(2) 0.7668(12) 0.084(8) Uani 1 1 d . U . . .
H4A H 0.7996 -0.4103 0.7208 0.101 Uiso 1 1 calc R U . . .
C5A C 0.839(2) -0.398(2) 0.8358(11) 0.089(8) Uani 1 1 d . U . . .
C6A C 0.856(2) -0.327(3) 0.9072(12) 0.104(9) Uani 1 1 d . U . . .
H6A H 0.8653 -0.3595 0.9522 0.125 Uiso 1 1 calc R U . . .
C7A C 0.858(2) -0.202(3) 0.9049(10) 0.093(8) Uani 1 1 d . U . . .
H7A H 0.8777 -0.1492 0.9508 0.111 Uiso 1 1 calc R U . . .
C8A C 0.075(2) 0.230(2) 0.8484(11) 0.073(6) Uani 1 1 d . U . . .
C9A C 0.8405(19) -0.543(2) 0.8303(11) 0.076(6) Uani 1 1 d . U . . .
C10A C 0.597(2) 0.225(2) 0.8294(15) 0.086(7) Uani 1 1 d . U . . .
C11A C 0.461(3) 0.222(2) 0.8328(12) 0.088(7) Uani 1 1 d . U . . .
C12A C 0.414(2) 0.234(2) 0.9080(11) 0.096(8) Uani 1 1 d . U . . .
H12A H 0.4683 0.2385 0.9524 0.115 Uiso 1 1 calc R U . . .
C13A C 0.292(3) 0.239(2) 0.9108(12) 0.113(10) Uani 1 1 d . U . . .
H13A H 0.2610 0.2473 0.9574 0.136 Uiso 1 1 calc R U . . .
C14A C 0.217(3) 0.232(2) 0.8463(12) 0.100(9) Uani 1 1 d . U . . .
C15A C 0.260(2) 0.220(2) 0.7733(13) 0.089(7) Uani 1 1 d . U . . .
H15A H 0.2051 0.2115 0.7292 0.107 Uiso 1 1 calc R U . . .
C16A C 0.376(2) 0.222(2) 0.7692(13) 0.087(7) Uani 1 1 d . U . . .
H16A H 0.4043 0.2224 0.7223 0.104 Uiso 1 1 calc R U . . .
N1A N 0.8220(13) 0.1587(12) 0.6425(9) 0.060(4) Uani 1 1 d . U . . .
C17A C 0.7967(14) 0.2291(18) 0.5963(10) 0.058(5) Uani 1 1 d . U . . .
H17A H 0.7787 0.3092 0.6160 0.069 Uiso 1 1 calc R U . . .
C18A C 0.7926(15) 0.2001(14) 0.5174(11) 0.059(5) Uani 1 1 d . U . . .
H18A H 0.7738 0.2590 0.4864 0.071 Uiso 1 1 calc R U . . .
C19A C 0.8177(15) 0.0787(18) 0.4862(10) 0.060(5) Uani 1 1 d . U . . .
H19A H 0.8205 0.0528 0.4345 0.072 Uiso 1 1 calc R U . . .
C20A C 0.8375(16) 0.0030(13) 0.5388(11) 0.050(4) Uani 1 1 d . U . . .
C21A C 0.8450(15) 0.0377(14) 0.6142(12) 0.061(5) Uani 1 1 d . U . . .
H21A H 0.8652 -0.0182 0.6470 0.073 Uiso 1 1 calc R U . . .
C22A C 0.8607(16) -0.1380(17) 0.5079(11) 0.060(5) Uani 1 1 d . U . . .
N3A N 0.841(2) 0.295(3) 1.0349(12) 0.118(9) Uani 1 1 d . U . . .
C23A C 0.823(3) 0.406(3) 1.0651(19) 0.128(12) Uani 1 1 d . U . . .
H23A H 0.8109 0.4622 1.0318 0.153 Uiso 1 1 calc R U . . .
C24A C 0.821(4) 0.450(4) 1.1388(18) 0.21(2) Uani 1 1 d . U . . .
H24A H 0.8193 0.5336 1.1564 0.251 Uiso 1 1 calc R U . . .
C25A C 0.820(3) 0.369(2) 1.1853(13) 0.109(11) Uani 1 1 d . U . . .
H25A H 0.8021 0.3922 1.2350 0.131 Uiso 1 1 calc R U . . .
C26A C 0.848(2) 0.243(2) 1.1569(13) 0.100(9) Uani 1 1 d . U . . .
C27A C 0.856(2) 0.214(2) 1.0801(13) 0.097(9) Uani 1 1 d . U . . .
H27A H 0.8729 0.1337 1.0599 0.117 Uiso 1 1 calc R U . . .
C28A C 0.8593(19) 0.1629(18) 1.2135(13) 0.071(6) Uani 1 1 d . U . . .
Co1B Co 0.51750(13) 0.51742(12) 0.57781(12) 0.0338(7) Uani 1 1 d . U . . .
S1B S 0.5008(16) 0.9194(11) 0.9144(6) 0.274(9) Uani 1 1 d . U . . .
N1B N 0.5137(11) 0.5709(9) 0.6951(8) 0.044(4) Uani 1 1 d . U . . .
N2B N 0.449(3) 0.9259(17) 0.7791(15) 0.25(2) Uani 1 1 d . U . . .
H2B1 H 0.4390 0.8998 0.7308 0.301 Uiso 1 1 calc R U . . .
H2B2 H 0.4389 1.0021 0.7961 0.301 Uiso 1 1 calc R U . . .
O1B O 0.7016(7) 0.5159(6) 0.5754(6) 0.0399(14) Uani 1 1 d . U . . .
O2B O 0.6692(7) 0.4830(6) 0.4457(6) 0.0399(14) Uani 1 1 d . U . . .
O3B O 0.5186(7) 0.6967(7) 0.5583(6) 0.0399(14) Uani 1 1 d . U . . .
O4B O 0.4855(7) 0.6660(6) 0.4279(6) 0.0399(14) Uani 1 1 d . U . . .
C1B C 0.7343(10) 0.5008(9) 0.5094(9) 0.0321(13) Uani 1 1 d . U . . .
C2B C 0.8692(10) 0.4971(9) 0.5027(9) 0.0321(13) Uani 1 1 d . U . . .
C3B C 0.9572(10) 0.5070(8) 0.5703(9) 0.0321(13) Uani 1 1 d . U . . .
H3B H 0.9283 0.5123 0.6175 0.038 Uiso 1 1 calc R U . . .
C4B C 0.9157(10) 0.4910(9) 0.4327(9) 0.0321(13) Uani 1 1 d . U . . .
H4B H 0.8619 0.4856 0.3881 0.038 Uiso 1 1 calc R U . . .
C5B C 0.5033(9) 0.7328(9) 0.4933(9) 0.0321(13) Uani 1 1 d . U . . .
C6B C 0.5048(9) 0.8728(9) 0.4947(9) 0.0321(13) Uani 1 1 d . U . . .
C7B C 0.5250(9) 0.9525(9) 0.5671(9) 0.0321(13) Uani 1 1 d . U . . .
H7B H 0.5430 0.9186 0.6113 0.038 Uiso 1 1 calc R U . . .
C8B C 0.5182(10) 1.0748(9) 0.5721(9) 0.0321(13) Uani 1 1 d . U . . .
H8B H 0.5287 1.1248 0.6195 0.038 Uiso 1 1 calc R U . . .
C9B C 0.528(2) 0.4938(16) 0.7384(13) 0.091(8) Uani 1 1 d . U . . .
H9B H 0.5397 0.4120 0.7188 0.109 Uiso 1 1 calc R U . . .
C10B C 0.527(3) 0.5295(17) 0.8155(13) 0.121(12) Uani 1 1 d . U . . .
H10B H 0.5255 0.4687 0.8458 0.145 Uiso 1 1 calc R U . . .
C11B C 0.528(2) 0.640(2) 0.8474(11) 0.082(7) Uani 1 1 d . U . . .
H11B H 0.5487 0.6613 0.8998 0.098 Uiso 1 1 calc R U . . .
C12B C 0.495(2) 0.7345(14) 0.7989(14) 0.082(7) Uani 1 1 d . U . . .
C13B C 0.5011(16) 0.6874(14) 0.7201(10) 0.057(5) Uani 1 1 d . U . . .
H13B H 0.4960 0.7420 0.6855 0.068 Uiso 1 1 calc R U . . .
C14B C 0.479(2) 0.852(2) 0.8252(16) 0.094(8) Uani 1 1 d . U . . .


_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
Co1A O7A 1.999(14) . ?
Co1A O3A 2.039(15) 1_655 ?
Co1A O5A 2.060(15) 1_565 ?
Co1A N1A 2.064(16) . ?
Co1A O1A 2.073(10) . ?
Co1A Co2A 2.790(4) . ?
Co2A O8A 2.040(18) . ?
Co2A O6A 2.093(15) 1_565 ?
Co2A O4A 2.083(15) 1_655 ?
Co2A O2A 2.095(13) . ?
Co2A N3A 2.12(2) . ?
S1A C22A 1.597(19) . ?
S2A C28A 1.62(2) . ?
N2A C22A 1.30(2) . ?
N4A C28A 1.33(2) . ?
O1A C1A 1.44(2) . ?
O2A C1A 1.32(2) . ?
O3A C8A 1.26(2) . ?
O3A Co1A 2.039(15) 1_455 ?
O4A C8A 1.27(2) . ?
O4A Co2A 2.083(15) 1_455 ?
O5A C9A 1.26(2) . ?
O5A Co1A 2.060(15) 1_545 ?
O6A C9A 1.24(2) . ?
O6A Co2A 2.093(15) 1_545 ?
O7A C10A 1.26(2) . ?
O8A C10A 1.27(3) . ?
C1A C2A 1.46(3) . ?
C2A C7A 1.36(3) . ?
C2A C3A 1.37(3) . ?
C3A C4A 1.44(3) . ?
C4A C5A 1.39(3) . ?
C5A C6A 1.38(3) . ?
C5A C9A 1.58(3) . ?
C6A C7A 1.39(3) . ?
C8A C14A 1.56(3) . ?
C10A C11A 1.50(3) . ?
C11A C16A 1.38(3) . ?
C11A C12A 1.48(3) . ?
C12A C13A 1.34(3) . ?
C13A C14A 1.33(3) . ?
C14A C15A 1.43(3) . ?
C15A C16A 1.28(3) . ?
N1A C17A 1.23(2) . ?
N1A C21A 1.386(19) . ?
C17A C18A 1.39(2) . ?
C18A C19A 1.41(2) . ?
C19A C20A 1.36(2) . ?
C20A C21A 1.34(2) . ?
C20A C22A 1.60(2) . ?
N3A C23A 1.28(3) . ?
N3A C27A 1.30(3) . ?
C23A C24A 1.33(4) . ?
C24A C25A 1.32(4) . ?
C25A C26A 1.45(3) . ?
C26A C27A 1.38(3) . ?
C26A C28A 1.45(3) . ?
Co1B O4B 2.012(7) 2_666 ?
Co1B O1B 2.021(7) . ?
Co1B O2B 2.038(8) 2_666 ?
Co1B O3B 2.065(8) . ?
Co1B N1B 2.095(14) . ?
Co1B Co1B 2.734(4) 2_666 ?
S1B C14B 1.64(3) . ?
N1B C9B 1.24(3) . ?
N1B C13B 1.306(16) . ?
N2B C14B 1.27(3) . ?
O1B C1B 1.261(16) . ?
O2B C1B 1.259(17) . ?
O2B Co1B 2.038(8) 2_666 ?
O3B C5B 1.285(17) . ?
O4B C5B 1.272(16) . ?
O4B Co1B 2.012(7) 2_666 ?
C1B C2B 1.496(13) . ?
C2B C4B 1.400(18) . ?
C2B C3B 1.45(2) . ?
C3B C4B 1.399(13) 2_766 ?
C4B C3B 1.399(13) 2_766 ?
C5B C6B 1.542(14) . ?
C6B C8B 1.41(2) 2_676 ?
C6B C7B 1.439(18) . ?
C7B C8B 1.342(13) . ?
C8B C6B 1.41(2) 2_676 ?
C9B C10B 1.38(3) . ?
C10B C11B 1.26(2) . ?
C11B C12B 1.49(3) . ?
C12B C14B 1.32(3) . ?
C12B C13B 1.43(3) . ?

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
O7A Co1A O3A 161.1(6) . 1_655 ?
O7A Co1A O5A 92.3(6) . 1_565 ?
O3A Co1A O5A 91.1(6) 1_655 1_565 ?
O7A Co1A N1A 102.1(6) . . ?
O3A Co1A N1A 95.8(6) 1_655 . ?
O5A Co1A N1A 98.7(6) 1_565 . ?
O7A Co1A O1A 86.9(6) . . ?
O3A Co1A O1A 87.3(6) 1_655 . ?
O5A Co1A O1A 172.4(6) 1_565 . ?
N1A Co1A O1A 88.9(6) . . ?
O7A Co1A Co2A 87.2(4) . . ?
O3A Co1A Co2A 74.2(4) 1_655 . ?
O5A Co1A Co2A 89.4(4) 1_565 . ?
N1A Co1A Co2A 167.3(4) . . ?
O1A Co1A Co2A 83.0(4) . . ?
O8A Co2A O6A 87.4(7) . 1_565 ?
O8A Co2A O4A 165.7(6) . 1_655 ?
O6A Co2A O4A 84.4(7) 1_565 1_655 ?
O8A Co2A O2A 92.8(7) . . ?
O6A Co2A O2A 162.5(5) 1_565 . ?
O4A Co2A O2A 91.6(6) 1_655 . ?
O8A Co2A N3A 91.5(8) . . ?
O6A Co2A N3A 95.5(9) 1_565 . ?
O4A Co2A N3A 100.9(8) 1_655 . ?
O2A Co2A N3A 102.0(9) . . ?
O8A Co2A Co1A 76.8(4) . . ?
O6A Co2A Co1A 76.5(4) 1_565 . ?
O4A Co2A Co1A 89.9(4) 1_655 . ?
O2A Co2A Co1A 86.5(3) . . ?
N3A Co2A Co1A 166.0(7) . . ?
C1A O1A Co1A 124.9(11) . . ?
C1A O2A Co2A 121.8(12) . . ?
C8A O3A Co1A 135.4(15) . 1_455 ?
C8A O4A Co2A 113.7(13) . 1_455 ?
C9A O5A Co1A 113.7(15) . 1_545 ?
C9A O6A Co2A 128.4(16) . 1_545 ?
C10A O7A Co1A 120.8(16) . . ?
C10A O8A Co2A 131.4(18) . . ?
O2A C1A O1A 122.2(15) . . ?
O2A C1A C2A 115.1(18) . . ?
O1A C1A C2A 120.5(16) . . ?
C7A C2A C3A 120(3) . . ?
C7A C2A C1A 124(2) . . ?
C3A C2A C1A 115(2) . . ?
C2A C3A C4A 119(2) . . ?
C5A C4A C3A 116(2) . . ?
C6A C5A C4A 126(3) . . ?
C6A C5A C9A 118(2) . . ?
C4A C5A C9A 115.2(19) . . ?
C5A C6A C7A 113(2) . . ?
C2A C7A C6A 125(2) . . ?
O4A C8A O3A 125(2) . . ?
O4A C8A C14A 114.3(17) . . ?
O3A C8A C14A 120.3(19) . . ?
O6A C9A O5A 132(2) . . ?
O6A C9A C5A 113.5(19) . . ?
O5A C9A C5A 114.7(18) . . ?
O7A C10A O8A 124(3) . . ?
O7A C10A C11A 119(2) . . ?
O8A C10A C11A 117(2) . . ?
C16A C11A C12A 118(2) . . ?
C16A C11A C10A 122(2) . . ?
C12A C11A C10A 119(2) . . ?
C13A C12A C11A 119(2) . . ?
C14A C13A C12A 119(2) . . ?
C13A C14A C15A 122(3) . . ?
C13A C14A C8A 120(2) . . ?
C15A C14A C8A 118(2) . . ?
C16A C15A C14A 120(3) . . ?
C15A C16A C11A 122(3) . . ?
C17A N1A C21A 117.8(18) . . ?
C17A N1A Co1A 122.7(13) . . ?
C21A N1A Co1A 119.4(13) . . ?
N1A C17A C18A 126.4(18) . . ?
C17A C18A C19A 117.7(16) . . ?
C20A C19A C18A 113.7(15) . . ?
C21A C20A C19A 125.4(15) . . ?
C21A C20A C22A 117.4(15) . . ?
C19A C20A C22A 117.1(17) . . ?
C20A C21A N1A 118.7(16) . . ?
N2A C22A C20A 113.2(17) . . ?
N2A C22A S1A 125.8(16) . . ?
C20A C22A S1A 120.9(15) . . ?
C23A N3A C27A 117(2) . . ?
C23A N3A Co2A 122(2) . . ?
C27A N3A Co2A 120(2) . . ?
N3A C23A C24A 128(3) . . ?
C25A C24A C23A 117(3) . . ?
C24A C25A C26A 118(2) . . ?
C27A C26A C25A 116.8(19) . . ?
C27A C26A C28A 128(2) . . ?
C25A C26A C28A 115(2) . . ?
N3A C27A C26A 122(2) . . ?
N4A C28A C26A 111(2) . . ?
N4A C28A S2A 122.0(18) . . ?
C26A C28A S2A 127.3(17) . . ?
O4B Co1B O1B 90.0(3) 2_666 . ?
O4B Co1B O2B 90.9(3) 2_666 2_666 ?
O1B Co1B O2B 167.0(4) . 2_666 ?
O4B Co1B O3B 167.6(4) 2_666 . ?
O1B Co1B O3B 88.9(3) . . ?
O2B Co1B O3B 87.5(3) 2_666 . ?
O4B Co1B N1B 99.6(4) 2_666 . ?
O1B Co1B N1B 99.2(5) . . ?
O2B Co1B N1B 93.4(4) 2_666 . ?
O3B Co1B N1B 92.8(4) . . ?
O4B Co1B Co1B 88.5(3) 2_666 2_666 ?
O1B Co1B Co1B 89.9(3) . 2_666 ?
O2B Co1B Co1B 77.1(3) 2_666 2_666 ?
O3B Co1B Co1B 79.1(3) . 2_666 ?
N1B Co1B Co1B 167.7(3) . 2_666 ?
C9B N1B C13B 122.4(16) . . ?
C9B N1B Co1B 120.0(11) . . ?
C13B N1B Co1B 117.5(12) . . ?
C1B O1B Co1B 114.4(9) . . ?
C1B O2B Co1B 128.9(8) . 2_666 ?
C5B O3B Co1B 126.7(8) . . ?
C5B O4B Co1B 118.4(9) . 2_666 ?
O2B C1B O1B 129.5(11) . . ?
O2B C1B C2B 112.7(12) . . ?
O1B C1B C2B 117.7(13) . . ?
C4B C2B C3B 117.4(10) . . ?
C4B C2B C1B 122.4(13) . . ?
C3B C2B C1B 120.1(12) . . ?
C4B C3B C2B 122.3(13) 2_766 . ?
C3B C4B C2B 120.3(14) 2_766 . ?
O4B C5B O3B 127.3(10) . . ?
O4B C5B C6B 116.4(12) . . ?
O3B C5B C6B 116.3(12) . . ?
C8B C6B C7B 119.0(10) 2_676 . ?
C8B C6B C5B 122.3(12) 2_676 . ?
C7B C6B C5B 118.7(12) . . ?
C8B C7B C6B 121.2(14) . . ?
C7B C8B C6B 119.8(13) . 2_676 ?
N1B C9B C10B 119.9(17) . . ?
C11B C10B C9B 124(2) . . ?
C10B C11B C12B 118(2) . . ?
C14B C12B C13B 124(2) . . ?
C14B C12B C11B 125(2) . . ?
C13B C12B C11B 111.2(15) . . ?
N1B C13B C12B 122.5(17) . . ?
N2B C14B C12B 120(3) . . ?
N2B C14B S1B 113.0(19) . . ?
C12B C14B S1B 127(2) . . ?

_refine_diff_density_max         2.423
_refine_diff_density_min         -1.855
_refine_diff_density_rms         0.205

####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_1_RT_R1
_database_code_depnum_ccdc_archive 'CCDC 1416672'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H47 Co2 N7 O14 S2'
_chemical_formula_sum            'C37 H47 Co2 N7 O14 S2'
_chemical_formula_weight         995.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   10.6132(5)
_cell_length_b                   13.4256(7)
_cell_length_c                   17.8366(12)
_cell_angle_alpha                78.860(5)
_cell_angle_beta                 76.420(5)
_cell_angle_gamma                72.302(4)
_cell_volume                     2333.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4926
_cell_measurement_theta_min      3.0274
_cell_measurement_theta_max      29.0936

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.868
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13457
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.033
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8623
_reflns_number_gt                6842
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    PLATON
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+5.3249P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8623
_refine_ls_number_parameters     682
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1623
_refine_ls_wR_factor_gt          0.1531
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.008
_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
Co1 Co 0.66166(6) 0.51123(4) 0.29304(3) 0.02446(17) Uani 1 1 d . . . . .
Co2 Co 0.76435(5) 0.74976(4) 0.24729(3) 0.01916(16) Uani 1 1 d . . . . .
S1 S 0.7549(3) 0.18565(15) 0.09569(11) 0.0927(8) Uani 1 1 d . . . . .
S2 S 1.06126(16) 0.89656(16) 0.41293(10) 0.0651(5) Uani 1 1 d . . . . .
N1 N 0.7308(4) 0.3418(3) 0.3009(2) 0.0321(9) Uani 1 1 d . . . . .
N2 N 0.6965(5) 0.0463(3) 0.2134(3) 0.0458(11) Uani 1 1 d D . . . .
H1N2 H 0.701(7) 0.015(4) 0.2594(16) 0.069 Uiso 1 1 d D U . . .
H2N2 H 0.690(6) 0.012(4) 0.180(2) 0.069 Uiso 1 1 d D U . . .
N3 N 0.9224(4) 0.8248(3) 0.2169(2) 0.0263(8) Uani 1 1 d . . . . .
N4 N 1.2819(5) 0.8655(5) 0.3068(4) 0.0655(16) Uani 1 1 d D . . . .
H1N4 H 1.325(6) 0.865(7) 0.2601(16) 0.098 Uiso 1 1 d D U . . .
H2N4 H 1.323(6) 0.867(6) 0.342(3) 0.098 Uiso 1 1 d D U . . .
O1 O 0.7942(5) 0.5135(3) 0.1921(2) 0.0627(13) Uani 1 1 d . . . . .
O2 O 0.8597(3) 0.6603(2) 0.15852(19) 0.0370(8) Uani 1 1 d . . . . .
O3 O 0.8616(3) 0.6494(2) 0.33076(19) 0.0370(8) Uani 1 1 d . . . . .
O4 O 0.7771(4) 0.5106(3) 0.3694(2) 0.0424(9) Uani 1 1 d . . . . .
O5 O 0.6737(3) 0.8581(2) 0.33229(18) 0.0314(7) Uani 1 1 d . . . . .
O6 O 0.4997(3) 0.7950(3) 0.3931(2) 0.0407(9) Uani 1 1 d . . . . .
O7 O 0.6628(3) 0.8613(2) 0.16482(18) 0.0301(7) Uani 1 1 d . . . . .
O8 O 0.4943(4) 0.7939(3) 0.1663(2) 0.0427(9) Uani 1 1 d . . . . .
C1 C 0.8551(5) 0.5729(3) 0.1469(3) 0.0284(10) Uani 1 1 d . . . . .
C2 C 0.9305(5) 0.5350(3) 0.0707(3) 0.0303(10) Uani 1 1 d . . . . .
C3 C 1.0194(5) 0.5869(4) 0.0214(3) 0.0382(12) Uani 1 1 d . . . . .
H3 H 1.0327 0.6455 0.0356 0.046 Uiso 1 1 calc R U . . .
C4 C 1.0886(5) 0.5520(4) -0.0494(3) 0.0391(12) Uani 1 1 d . . . . .
H4 H 1.1478 0.5873 -0.0823 0.047 Uiso 1 1 calc R U . . .
C5 C 0.8501(5) 0.5667(3) 0.3741(3) 0.0290(10) Uani 1 1 d . . . . .
C6 C 0.9284(5) 0.5323(3) 0.4391(3) 0.0312(10) Uani 1 1 d . . . . .
C7 C 0.9020(5) 0.4526(4) 0.4986(3) 0.0394(12) Uani 1 1 d . . . . .
H7 H 0.8356 0.4209 0.4982 0.047 Uiso 1 1 calc R U . . .
C8 C 1.0257(5) 0.5788(4) 0.4421(3) 0.0410(13) Uani 1 1 d . . . . .
H8 H 1.0430 0.6327 0.4032 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5660(4) 0.8553(3) 0.1380(3) 0.0276(10) Uani 1 1 d . . . . .
C10 C 0.5336(5) 0.9290(4) 0.0657(3) 0.0302(10) Uani 1 1 d . . . . .
C11 C 0.4279(5) 0.9276(4) 0.0333(3) 0.0367(12) Uani 1 1 d . . . . .
H11 H 0.3791 0.8787 0.0551 0.044 Uiso 1 1 calc R U . . .
C12 C 0.6062(5) 1.0020(4) 0.0311(3) 0.0372(12) Uani 1 1 d . . . . .
H12 H 0.6784 1.0035 0.0515 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5729(4) 0.8555(3) 0.3855(3) 0.0274(10) Uani 1 1 d . . . . .
C14 C 0.5361(4) 0.9305(4) 0.4446(3) 0.0307(10) Uani 1 1 d . . . . .
C15 C 0.4075(5) 0.9512(4) 0.4913(3) 0.0435(13) Uani 1 1 d . . . . .
H15 H 0.3452 0.9185 0.4859 0.052 Uiso 1 1 calc R U . . .
C16 C 0.6267(5) 0.9794(4) 0.4543(3) 0.0418(13) Uani 1 1 d . . . . .
H16 H 0.7126 0.9656 0.4238 0.050 Uiso 1 1 calc R U . . .
C17 C 0.7165(5) 0.2925(3) 0.2469(3) 0.0329(11) Uani 1 1 d . . . . .
H17 H 0.6765 0.3327 0.2057 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7588(5) 0.1837(4) 0.2494(3) 0.0347(11) Uani 1 1 d . . . . .
C19 C 0.8213(5) 0.1254(4) 0.3088(3) 0.0424(13) Uani 1 1 d . . . . .
H19 H 0.8510 0.0523 0.3117 0.051 Uiso 1 1 calc R U . . .
C20 C 0.8401(6) 0.1749(4) 0.3639(3) 0.0471(14) Uani 1 1 d . . . . .
H20 H 0.8833 0.1364 0.4043 0.057 Uiso 1 1 calc R U . . .
C21 C 0.7933(5) 0.2830(4) 0.3579(3) 0.0407(12) Uani 1 1 d . . . . .
H21 H 0.8058 0.3168 0.3953 0.049 Uiso 1 1 calc R U . . .
C22 C 0.7343(6) 0.1334(4) 0.1879(3) 0.0455(13) Uani 1 1 d . . . . .
C23 C 0.9691(5) 0.8618(4) 0.1434(3) 0.0363(11) Uani 1 1 d . . . . .
H23 H 0.9288 0.8562 0.1039 0.044 Uiso 1 1 calc R U . . .
C24 C 1.0727(6) 0.9069(5) 0.1244(3) 0.0541(15) Uani 1 1 d . . . . .
H24 H 1.1025 0.9314 0.0728 0.065 Uiso 1 1 calc R U . . .
C25 C 1.1337(5) 0.9161(5) 0.1822(3) 0.0498(14) Uani 1 1 d . . . . .
H25 H 1.2041 0.9476 0.1701 0.060 Uiso 1 1 calc R U . . .
C26 C 1.0882(4) 0.8778(4) 0.2583(3) 0.0339(11) Uani 1 1 d . . . . .
C27 C 0.9803(4) 0.8338(3) 0.2723(3) 0.0280(10) Uani 1 1 d . . . . .
H27 H 0.9473 0.8094 0.3234 0.034 Uiso 1 1 calc R U . . .
C28 C 1.1506(5) 0.8787(4) 0.3256(3) 0.0405(12) Uani 1 1 d . . . . .
O1W O 0.5983(3) 0.6782(2) 0.28159(17) 0.0249(6) Uani 1 1 d D . . . .
H1W1 H 0.550(4) 0.702(4) 0.3238(15) 0.037 Uiso 1 1 d D U . . .
H2W1 H 0.561(4) 0.706(3) 0.2410(16) 0.037 Uiso 1 1 d D U . . .
O2W O 0.5082(4) 0.4923(4) 0.3888(3) 0.0657(12) Uani 1 1 d D . . . .
H1W2 H 0.462(6) 0.460(5) 0.377(5) 0.099 Uiso 1 1 d D U . . .
H2W2 H 0.476(6) 0.549(4) 0.408(5) 0.099 Uiso 1 1 d D U . . .
O3W O 0.3825(6) 0.6405(4) 0.4801(3) 0.0935(18) Uani 1 1 d D . . . .
H1W3 H 0.358(9) 0.699(3) 0.450(3) 0.140 Uiso 1 1 d D U . . .
H2W3 H 0.447(3) 0.651(4) 0.497(3) 0.140 Uiso 1 1 d D U . . .
O1A O 0.5386(16) 0.5189(18) 0.2123(10) 0.052(5) Uani 0.488(17) 1 d D U P A 1
N1A N 0.352(2) 0.562(4) 0.1635(16) 0.124(13) Uani 0.488(17) 1 d D U P A 1
C1A C 0.4148(16) 0.5481(16) 0.2247(12) 0.077(6) Uani 0.488(17) 1 d D U P A 1
H1A H 0.3657 0.5602 0.2742 0.093 Uiso 0.488(17) 1 calc R U P A 1
C2A C 0.201(3) 0.608(4) 0.176(2) 0.23(2) Uani 0.488(17) 1 d D U P A 1
H2A1 H 0.1766 0.6557 0.1312 0.345 Uiso 0.488(17) 1 calc R U P A 1
H2A2 H 0.1723 0.6464 0.2206 0.345 Uiso 0.488(17) 1 calc R U P A 1
H2A3 H 0.1576 0.5528 0.1858 0.345 Uiso 0.488(17) 1 calc R U P A 1
C3A C 0.418(3) 0.537(4) 0.0903(19) 0.236(17) Uani 0.488(17) 1 d D U P A 1
H3A1 H 0.4278 0.5997 0.0562 0.354 Uiso 0.488(17) 1 calc R U P A 1
H3A2 H 0.3674 0.5032 0.0702 0.354 Uiso 0.488(17) 1 calc R U P A 1
H3A3 H 0.5058 0.4893 0.0936 0.354 Uiso 0.488(17) 1 calc R U P A 1
O1AA O 0.4996(19) 0.518(2) 0.2401(9) 0.061(5) Uani 0.512(17) 1 d D U P A 2
N1AA N 0.355(2) 0.586(4) 0.1531(13) 0.106(9) Uani 0.512(17) 1 d D U P A 2
C1AA C 0.4750(17) 0.5582(12) 0.1765(10) 0.061(5) Uani 0.512(17) 1 d D U P A 2
H1AA H 0.5475 0.5710 0.1389 0.073 Uiso 0.512(17) 1 calc R U P A 2
C2AA C 0.233(3) 0.570(4) 0.214(2) 0.198(16) Uani 0.512(17) 1 d D U P A 2
H2A4 H 0.1554 0.5913 0.1898 0.297 Uiso 0.512(17) 1 calc R U P A 2
H2A5 H 0.2187 0.6106 0.2550 0.297 Uiso 0.512(17) 1 calc R U P A 2
H2A6 H 0.2493 0.4962 0.2342 0.297 Uiso 0.512(17) 1 calc R U P A 2
C3AA C 0.335(3) 0.631(2) 0.0787(16) 0.181(14) Uani 0.512(17) 1 d D U P A 2
H3A4 H 0.2500 0.6840 0.0816 0.271 Uiso 0.512(17) 1 calc R U P A 2
H3A5 H 0.3349 0.5776 0.0501 0.271 Uiso 0.512(17) 1 calc R U P A 2
H3A6 H 0.4059 0.6633 0.0528 0.271 Uiso 0.512(17) 1 calc R U P A 2
O1B O 0.3303(10) 0.0693(8) 0.2025(6) 0.176(4) Uani 1 1 d . U . . .
N1B N 0.2530(13) 0.2209(10) 0.1218(8) 0.167(5) Uani 1 1 d . U . . .
C1B C 0.3436(18) 0.1506(12) 0.1528(10) 0.167(6) Uani 1 1 d . U . . .
H1B H 0.4302 0.1589 0.1376 0.201 Uiso 1 1 calc R U . . .
C2B C 0.1251(17) 0.2162(15) 0.1405(14) 0.296(14) Uani 1 1 d . U . . .
H2B1 H 0.1003 0.2011 0.1960 0.443 Uiso 1 1 calc R U . . .
H2B2 H 0.1159 0.1615 0.1163 0.443 Uiso 1 1 calc R U . . .
H2B3 H 0.0673 0.2826 0.1227 0.443 Uiso 1 1 calc R U . . .
C3B C 0.3011(18) 0.3015(12) 0.0663(12) 0.265(12) Uani 1 1 d . U . . .
H3B1 H 0.3974 0.2845 0.0593 0.397 Uiso 1 1 calc R U . . .
H3B2 H 0.2619 0.3685 0.0853 0.397 Uiso 1 1 calc R U . . .
H3B3 H 0.2759 0.3050 0.0173 0.397 Uiso 1 1 calc R U . . .
O1C O 0.350(3) 0.391(3) 0.3517(19) 0.161(15) Uani 0.353(19) 1 d D U P B 1
C1C C 0.269(5) 0.344(4) 0.382(3) 0.17(2) Uani 0.353(19) 1 d D U P B 1
H1C H 0.2307 0.3596 0.4324 0.209 Uiso 0.353(19) 1 calc R U P B 1
N1C N 0.224(5) 0.282(3) 0.365(3) 0.16(2) Uani 0.353(19) 1 d D U P B 1
C2C C 0.148(5) 0.337(4) 0.302(3) 0.34(5) Uani 0.353(19) 1 d D U P B 1
H2C1 H 0.1432 0.4104 0.2940 0.507 Uiso 0.353(19) 1 calc R U P B 1
H2C2 H 0.0585 0.3280 0.3162 0.507 Uiso 0.353(19) 1 calc R U P B 1
H2C3 H 0.1930 0.3068 0.2548 0.507 Uiso 0.353(19) 1 calc R U P B 1
C3C C 0.168(5) 0.207(5) 0.419(4) 0.20(3) Uani 0.353(19) 1 d D U P B 1
H3C1 H 0.1209 0.1768 0.3936 0.301 Uiso 0.353(19) 1 calc R U P B 1
H3C2 H 0.1066 0.2409 0.4613 0.301 Uiso 0.353(19) 1 calc R U P B 1
H3C3 H 0.2392 0.1523 0.4389 0.301 Uiso 0.353(19) 1 calc R U P B 1
O1D O 0.403(3) 0.3330(16) 0.407(3) 0.34(2) Uani 0.647(19) 1 d D U P B 2
C1D C 0.310(3) 0.297(2) 0.418(2) 0.172(14) Uani 0.647(19) 1 d D U P B 2
H1D H 0.2456 0.3167 0.4615 0.206 Uiso 0.647(19) 1 calc R U P B 2
N1D N 0.2806(17) 0.2412(16) 0.3839(12) 0.112(6) Uani 0.647(19) 1 d D U P B 2
C2D C 0.394(2) 0.199(3) 0.3252(16) 0.29(2) Uani 0.647(19) 1 d D U P B 2
H2D1 H 0.3910 0.1316 0.3170 0.428 Uiso 0.647(19) 1 calc R U P B 2
H2D2 H 0.4763 0.1921 0.3420 0.428 Uiso 0.647(19) 1 calc R U P B 2
H2D3 H 0.3905 0.2465 0.2774 0.428 Uiso 0.647(19) 1 calc R U P B 2
C3D C 0.165(4) 0.204(3) 0.399(2) 0.197(15) Uani 0.647(19) 1 d D U P B 2
H3D1 H 0.1213 0.2266 0.3549 0.296 Uiso 0.647(19) 1 calc R U P B 2
H3D2 H 0.1038 0.2329 0.4438 0.296 Uiso 0.647(19) 1 calc R U P B 2
H3D3 H 0.1901 0.1288 0.4093 0.296 Uiso 0.647(19) 1 calc R U P B 2


_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 O1 2.010(4) . ?
Co1 O4 2.031(3) . ?
Co1 O2W 2.101(4) . ?
Co1 O1AA 2.118(19) . ?
Co1 O1W 2.120(3) . ?
Co1 O1A 2.130(18) . ?
Co1 N1 2.155(4) . ?
Co2 O3 2.049(3) . ?
Co2 O2 2.054(3) . ?
Co2 O7 2.117(3) . ?
Co2 N3 2.124(4) . ?
Co2 O5 2.158(3) . ?
Co2 O1W 2.167(3) . ?
S1 C22 1.651(6) . ?
S2 C28 1.642(6) . ?
N1 C17 1.328(6) . ?
N1 C21 1.336(6) . ?
N2 C22 1.315(6) . ?
N2 H1N2 0.851(19) . ?
N2 H2N2 0.851(19) . ?
N3 C27 1.320(6) . ?
N3 C23 1.343(6) . ?
N4 C28 1.318(7) . ?
N4 H1N4 0.85(2) . ?
N4 H2N4 0.85(2) . ?
O1 C1 1.235(6) . ?
O2 C1 1.246(5) . ?
O3 C5 1.245(5) . ?
O4 C5 1.259(5) . ?
O5 C13 1.257(5) . ?
O6 C13 1.254(5) . ?
O7 C9 1.260(5) . ?
O8 C9 1.246(5) . ?
C1 C2 1.502(6) . ?
C2 C4 1.379(6) 2_765 ?
C2 C3 1.387(7) . ?
C3 C4 1.392(6) . ?
C3 H3 0.9300 . ?
C4 C2 1.379(6) 2_765 ?
C4 H4 0.9300 . ?
C5 C6 1.504(6) . ?
C6 C8 1.376(7) . ?
C6 C7 1.397(6) . ?
C7 C8 1.378(6) 2_766 ?
C7 H7 0.9300 . ?
C8 C7 1.378(6) 2_766 ?
C8 H8 0.9300 . ?
C9 C10 1.506(6) . ?
C10 C11 1.384(6) . ?
C10 C12 1.392(6) . ?
C11 C12 1.382(6) 2_675 ?
C11 H11 0.9300 . ?
C12 C11 1.382(6) 2_675 ?
C12 H12 0.9300 . ?
C13 C14 1.503(6) . ?
C14 C16 1.376(7) . ?
C14 C15 1.399(6) . ?
C15 C16 1.384(6) 2_676 ?
C15 H15 0.9300 . ?
C16 C15 1.384(6) 2_676 ?
C16 H16 0.9300 . ?
C17 C18 1.387(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(7) . ?
C18 C22 1.500(7) . ?
C19 C20 1.368(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C23 C24 1.357(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.395(6) . ?
C26 C28 1.505(7) . ?
C27 H27 0.9300 . ?
O1W H1W1 0.862(18) . ?
O1W H2W1 0.872(18) . ?
O2W H1W2 0.834(19) . ?
O2W H2W2 0.837(19) . ?
O3W H1W3 0.8601(11) . ?
O3W H2W3 0.8601(11) . ?
O1A C1A 1.230(17) . ?
N1A C1A 1.364(17) . ?
N1A C3A 1.38(3) . ?
N1A C2A 1.51(2) . ?
C1A H1A 0.9300 . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
C3A H3A1 0.9600 . ?
C3A H3A2 0.9600 . ?
C3A H3A3 0.9600 . ?
O1AA C1AA 1.209(16) . ?
N1AA C1AA 1.351(16) . ?
N1AA C3AA 1.38(2) . ?
N1AA C2AA 1.52(2) . ?
C1AA H1AA 0.9300 . ?
C2AA H2A4 0.9600 . ?
C2AA H2A5 0.9600 . ?
C2AA H2A6 0.9600 . ?
C3AA H3A4 0.9600 . ?
C3AA H3A5 0.9600 . ?
C3AA H3A6 0.9600 . ?
O1B C1B 1.288(15) . ?
N1B C1B 1.272(17) . ?
N1B C2B 1.337(17) . ?
N1B C3B 1.448(17) . ?
C1B H1B 0.9300 . ?
C2B H2B1 0.9600 . ?
C2B H2B2 0.9600 . ?
C2B H2B3 0.9600 . ?
C3B H3B1 0.9600 . ?
C3B H3B2 0.9600 . ?
C3B H3B3 0.9600 . ?
O1C C1C 1.18(2) . ?
C1C N1C 1.19(2) . ?
C1C H1C 0.9300 . ?
N1C C3C 1.42(3) . ?
N1C C2C 1.48(3) . ?
C2C H2C1 0.9600 . ?
C2C H2C2 0.9600 . ?
C2C H2C3 0.9600 . ?
C3C H3C1 0.9600 . ?
C3C H3C2 0.9600 . ?
C3C H3C3 0.9600 . ?
O1D C1D 1.195(19) . ?
C1D N1D 1.19(2) . ?
C1D H1D 0.9300 . ?
N1D C3D 1.41(2) . ?
N1D C2D 1.45(3) . ?
C2D H2D1 0.9600 . ?
C2D H2D2 0.9600 . ?
C2D H2D3 0.9600 . ?
C3D H3D1 0.9600 . ?
C3D H3D2 0.9600 . ?
C3D H3D3 0.9600 . ?

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 Co1 O4 101.01(18) . . ?
O1 Co1 O2W 169.26(18) . . ?
O4 Co1 O2W 88.07(18) . . ?
O1 Co1 O1AA 94.2(5) . . ?
O4 Co1 O1AA 164.6(5) . . ?
O2W Co1 O1AA 77.0(5) . . ?
O1 Co1 O1W 91.64(13) . . ?
O4 Co1 O1W 89.56(12) . . ?
O2W Co1 O1W 94.18(15) . . ?
O1AA Co1 O1W 87.5(7) . . ?
O1 Co1 O1A 78.9(5) . . ?
O4 Co1 O1A 177.6(6) . . ?
O2W Co1 O1A 92.3(5) . . ?
O1W Co1 O1A 88.0(6) . . ?
O1 Co1 N1 86.39(15) . . ?
O4 Co1 N1 90.85(14) . . ?
O2W Co1 N1 87.76(17) . . ?
O1AA Co1 N1 92.6(7) . . ?
O1W Co1 N1 178.03(14) . . ?
O1A Co1 N1 91.6(6) . . ?
O3 Co2 O2 96.12(14) . . ?
O3 Co2 O7 176.44(12) . . ?
O2 Co2 O7 86.99(13) . . ?
O3 Co2 N3 88.93(13) . . ?
O2 Co2 N3 88.59(14) . . ?
O7 Co2 N3 89.40(13) . . ?
O3 Co2 O5 87.29(13) . . ?
O2 Co2 O5 173.34(13) . . ?
O7 Co2 O5 89.44(12) . . ?
N3 Co2 O5 85.75(13) . . ?
O3 Co2 O1W 91.24(12) . . ?
O2 Co2 O1W 93.83(12) . . ?
O7 Co2 O1W 90.28(11) . . ?
N3 Co2 O1W 177.54(12) . . ?
O5 Co2 O1W 91.81(11) . . ?
C17 N1 C21 117.7(4) . . ?
C17 N1 Co1 120.4(3) . . ?
C21 N1 Co1 121.8(3) . . ?
C22 N2 H1N2 121(4) . . ?
C22 N2 H2N2 118(4) . . ?
H1N2 N2 H2N2 119(3) . . ?
C27 N3 C23 117.9(4) . . ?
C27 N3 Co2 118.9(3) . . ?
C23 N3 Co2 123.2(3) . . ?
C28 N4 H1N4 123(5) . . ?
C28 N4 H2N4 118(5) . . ?
H1N4 N4 H2N4 118(4) . . ?
C1 O1 Co1 140.3(3) . . ?
C1 O2 Co2 132.2(3) . . ?
C5 O3 Co2 136.3(3) . . ?
C5 O4 Co1 134.9(3) . . ?
C13 O5 Co2 126.5(3) . . ?
C9 O7 Co2 127.1(3) . . ?
O1 C1 O2 126.5(4) . . ?
O1 C1 C2 115.9(4) . . ?
O2 C1 C2 117.6(4) . . ?
C4 C2 C3 119.6(4) 2_765 . ?
C4 C2 C1 119.9(4) 2_765 . ?
C3 C2 C1 120.5(4) . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C2 C4 C3 120.0(5) 2_765 . ?
C2 C4 H4 120.0 2_765 . ?
C3 C4 H4 120.0 . . ?
O3 C5 O4 126.1(4) . . ?
O3 C5 C6 116.8(4) . . ?
O4 C5 C6 117.1(4) . . ?
C8 C6 C7 118.6(4) . . ?
C8 C6 C5 121.1(4) . . ?
C7 C6 C5 120.3(4) . . ?
C8 C7 C6 120.0(5) 2_766 . ?
C8 C7 H7 120.0 2_766 . ?
C6 C7 H7 120.0 . . ?
C6 C8 C7 121.4(4) . 2_766 ?
C6 C8 H8 119.3 . . ?
C7 C8 H8 119.3 2_766 . ?
O8 C9 O7 125.6(4) . . ?
O8 C9 C10 117.2(4) . . ?
O7 C9 C10 117.2(4) . . ?
C11 C10 C12 118.3(4) . . ?
C11 C10 C9 120.5(4) . . ?
C12 C10 C9 121.2(4) . . ?
C12 C11 C10 120.9(4) 2_675 . ?
C12 C11 H11 119.5 2_675 . ?
C10 C11 H11 119.5 . . ?
C11 C12 C10 120.8(4) 2_675 . ?
C11 C12 H12 119.6 2_675 . ?
C10 C12 H12 119.6 . . ?
O6 C13 O5 125.0(4) . . ?
O6 C13 C14 117.0(4) . . ?
O5 C13 C14 118.0(4) . . ?
C16 C14 C15 118.9(4) . . ?
C16 C14 C13 121.3(4) . . ?
C15 C14 C13 119.9(4) . . ?
C16 C15 C14 119.9(5) 2_676 . ?
C16 C15 H15 120.0 2_676 . ?
C14 C15 H15 120.0 . . ?
C14 C16 C15 121.2(4) . 2_676 ?
C14 C16 H16 119.4 . . ?
C15 C16 H16 119.4 2_676 . ?
N1 C17 C18 122.7(4) . . ?
N1 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C19 C18 C17 118.3(5) . . ?
C19 C18 C22 122.0(4) . . ?
C17 C18 C22 119.7(4) . . ?
C18 C19 C20 119.8(5) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 118.3(5) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
N1 C21 C20 123.2(5) . . ?
N1 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
N2 C22 C18 115.1(5) . . ?
N2 C22 S1 123.8(4) . . ?
C18 C22 S1 121.1(4) . . ?
N3 C23 C24 122.7(5) . . ?
N3 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C23 C24 C25 119.6(5) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 118.9(5) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C25 C26 C27 117.4(5) . . ?
C25 C26 C28 123.8(5) . . ?
C27 C26 C28 118.8(5) . . ?
N3 C27 C26 123.5(4) . . ?
N3 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
N4 C28 C26 113.3(5) . . ?
N4 C28 S2 124.2(4) . . ?
C26 C28 S2 122.4(4) . . ?
Co1 O1W Co2 113.17(13) . . ?
Co1 O1W H1W1 113(3) . . ?
Co2 O1W H1W1 108(3) . . ?
Co1 O1W H2W1 112(3) . . ?
Co2 O1W H2W1 97(3) . . ?
H1W1 O1W H2W1 113(3) . . ?
Co1 O2W H1W2 108(6) . . ?
Co1 O2W H2W2 109(5) . . ?
H1W2 O2W H2W2 124(4) . . ?
H1W3 O3W H2W3 102(7) . . ?
C1A O1A Co1 125.3(15) . . ?
C1A N1A C3A 124(2) . . ?
C1A N1A C2A 118(2) . . ?
C3A N1A C2A 118.2(19) . . ?
O1A C1A N1A 118(2) . . ?
O1A C1A H1A 121.1 . . ?
N1A C1A H1A 121.1 . . ?
N1A C2A H2A1 109.5 . . ?
N1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
N1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
N1A C3A H3A1 109.5 . . ?
N1A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
N1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C1AA O1AA Co1 131.1(18) . . ?
C1AA N1AA C3AA 125(2) . . ?
C1AA N1AA C2AA 117(2) . . ?
C3AA N1AA C2AA 117.7(19) . . ?
O1AA C1AA N1AA 128(2) . . ?
O1AA C1AA H1AA 115.9 . . ?
N1AA C1AA H1AA 115.9 . . ?
N1AA C2AA H2A4 109.5 . . ?
N1AA C2AA H2A5 109.5 . . ?
H2A4 C2AA H2A5 109.5 . . ?
N1AA C2AA H2A6 109.5 . . ?
H2A4 C2AA H2A6 109.5 . . ?
H2A5 C2AA H2A6 109.5 . . ?
N1AA C3AA H3A4 109.5 . . ?
N1AA C3AA H3A5 109.5 . . ?
H3A4 C3AA H3A5 109.5 . . ?
N1AA C3AA H3A6 109.5 . . ?
H3A4 C3AA H3A6 109.5 . . ?
H3A5 C3AA H3A6 109.5 . . ?
C1B N1B C2B 120.3(15) . . ?
C1B N1B C3B 114.7(14) . . ?
C2B N1B C3B 125.0(14) . . ?
N1B C1B O1B 128.1(16) . . ?
N1B C1B H1B 116.0 . . ?
O1B C1B H1B 116.0 . . ?
N1B C2B H2B1 109.5 . . ?
N1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
N1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
N1B C3B H3B1 109.5 . . ?
N1B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
N1B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
O1C C1C N1C 137(4) . . ?
O1C C1C H1C 111.7 . . ?
N1C C1C H1C 111.7 . . ?
C1C N1C C3C 125(3) . . ?
C1C N1C C2C 108(3) . . ?
C3C N1C C2C 115(3) . . ?
N1C C2C H2C1 109.5 . . ?
N1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
N1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
N1C C3C H3C1 109.5 . . ?
N1C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
N1C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
N1D C1D O1D 134(3) . . ?
N1D C1D H1D 113.1 . . ?
O1D C1D H1D 113.1 . . ?
C1D N1D C3D 130(2) . . ?
C1D N1D C2D 110(2) . . ?
C3D N1D C2D 120(3) . . ?
N1D C2D H2D1 109.5 . . ?
N1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
N1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
N1D C3D H3D1 109.5 . . ?
N1D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
N1D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?

_refine_diff_density_max         0.523
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_1_LT
_database_code_depnum_ccdc_archive 'CCDC 1430303'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H47 Co2 N7 O14 S2'
_chemical_formula_sum            'C37 H47 Co2 N7 O14 S2'
_chemical_formula_weight         995.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   10.5028(2)
_cell_length_b                   13.3758(3)
_cell_length_c                   17.9703(3)
_cell_angle_alpha                78.0998(15)
_cell_angle_beta                 75.4371(16)
_cell_angle_gamma                71.7708(18)
_cell_volume                     2298.34(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21855
_cell_measurement_theta_min      2.0690
_cell_measurement_theta_max      27.9550

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1818
_exptl_crystal_size_mid          0.1331
_exptl_crystal_size_min          0.0524
_exptl_absorpt_coefficient_mu    0.882
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.93565
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43897
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.619
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9393
_reflns_number_gt                8403
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    PLATON
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+3.2655P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9393
_refine_ls_number_parameters     700
_refine_ls_number_restraints     346
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.015
_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
Co1 Co 0.66172(3) 0.51051(2) 0.29420(2) 0.01051(8) Uani 1 1 d . . . . .
Co2 Co 0.76506(3) 0.74997(2) 0.24701(2) 0.00771(8) Uani 1 1 d . . . . .
S1 S 0.74439(10) 0.19114(6) 0.09615(4) 0.0406(2) Uani 1 1 d . . . . .
S2 S 1.05464(6) 0.89624(5) 0.41438(4) 0.02323(14) Uani 1 1 d . . . . .
N1 N 0.7294(2) 0.34077(15) 0.30119(11) 0.0147(4) Uani 1 1 d . . . . .
N2 N 0.6906(2) 0.04585(17) 0.21477(14) 0.0212(4) Uani 1 1 d . . . . .
H1N2 H 0.676(3) 0.022(2) 0.2639(18) 0.019(7) Uiso 1 1 d . . . . .
H2N2 H 0.683(3) 0.013(2) 0.1870(18) 0.020(8) Uiso 1 1 d . . . . .
N3 N 0.92299(18) 0.82677(14) 0.21607(10) 0.0119(4) Uani 1 1 d . . . . .
N4 N 1.2838(2) 0.86365(19) 0.30897(14) 0.0236(5) Uani 1 1 d . . . . .
H1N4 H 1.332(3) 0.851(2) 0.2598(18) 0.020(7) Uiso 1 1 d . . . . .
H2N4 H 1.328(3) 0.862(3) 0.3447(19) 0.035(9) Uiso 1 1 d . . . . .
O1 O 0.8122(2) 0.50933(15) 0.19839(11) 0.0377(5) Uani 1 1 d . . . . .
O2 O 0.86070(16) 0.66452(13) 0.15635(9) 0.0164(3) Uani 1 1 d . . . . .
O3 O 0.86582(16) 0.64637(13) 0.32812(9) 0.0157(3) Uani 1 1 d . . . . .
O4 O 0.77356(17) 0.50902(13) 0.37275(9) 0.0173(3) Uani 1 1 d . . . . .
O5 O 0.67414(15) 0.85684(12) 0.33281(9) 0.0131(3) Uani 1 1 d . . . . .
O6 O 0.49828(16) 0.79208(13) 0.39656(9) 0.0149(3) Uani 1 1 d . . . . .
O7 O 0.66039(15) 0.86379(12) 0.16634(9) 0.0125(3) Uani 1 1 d . . . . .
O8 O 0.49021(16) 0.79442(13) 0.16885(9) 0.0161(3) Uani 1 1 d . . . . .
C1 C 0.8621(2) 0.57375(18) 0.14816(13) 0.0152(5) Uani 1 1 d . . . . .
C2 C 0.9344(2) 0.53569(18) 0.07129(13) 0.0159(5) Uani 1 1 d . . . . .
C3 C 1.0223(3) 0.58860(19) 0.01837(14) 0.0194(5) Uani 1 1 d . . . . .
H3 H 1.0375 0.6490 0.0309 0.023 Uiso 1 1 calc R U . . .
C4 C 1.0874(3) 0.55318(19) -0.05253(14) 0.0194(5) Uani 1 1 d . . . . .
H4 H 1.1471 0.5895 -0.0885 0.023 Uiso 1 1 calc R U . . .
C5 C 0.8491(2) 0.56497(17) 0.37466(12) 0.0121(4) Uani 1 1 d . . . . .
C6 C 0.9280(2) 0.53052(17) 0.43939(13) 0.0136(4) Uani 1 1 d . . . . .
C7 C 0.9033(2) 0.44934(18) 0.49871(13) 0.0167(5) Uani 1 1 d . . . . .
H7 H 0.8370 0.4150 0.4981 0.020 Uiso 1 1 calc R U . . .
C8 C 1.0251(2) 0.58159(19) 0.44133(14) 0.0183(5) Uani 1 1 d . . . . .
H8 H 1.0418 0.6375 0.4014 0.022 Uiso 1 1 calc R U . . .
C9 C 0.5639(2) 0.85690(17) 0.13933(12) 0.0120(4) Uani 1 1 d . . . . .
C10 C 0.5331(2) 0.92977(18) 0.06605(13) 0.0132(4) Uani 1 1 d . . . . .
C11 C 0.4277(2) 0.92557(19) 0.03373(13) 0.0167(5) Uani 1 1 d . . . . .
H11 H 0.3785 0.8744 0.0565 0.020 Uiso 1 1 calc R U . . .
C12 C 0.6059(2) 1.00415(19) 0.03157(13) 0.0172(5) Uani 1 1 d . . . . .
H12 H 0.6789 1.0068 0.0528 0.021 Uiso 1 1 calc R U . . .
C13 C 0.5726(2) 0.85370(17) 0.38769(12) 0.0118(4) Uani 1 1 d . . . . .
C14 C 0.5356(2) 0.92919(18) 0.44606(12) 0.0135(4) Uani 1 1 d . . . . .
C15 C 0.4036(2) 0.9542(2) 0.49119(14) 0.0179(5) Uani 1 1 d . . . . .
H15 H 0.3376 0.9229 0.4853 0.022 Uiso 1 1 calc R U . . .
C16 C 0.6317(2) 0.97513(19) 0.45524(13) 0.0175(5) Uani 1 1 d . . . . .
H16 H 0.7217 0.9581 0.4248 0.021 Uiso 1 1 calc R U . . .
C17 C 0.7116(2) 0.29266(18) 0.24795(13) 0.0159(5) Uani 1 1 d . . . . .
H17 H 0.6678 0.3354 0.2074 0.019 Uiso 1 1 calc R U . . .
C18 C 0.7541(2) 0.18288(18) 0.24914(14) 0.0171(5) Uani 1 1 d . . . . .
C19 C 0.8205(2) 0.12132(19) 0.30776(14) 0.0195(5) Uani 1 1 d . . . . .
H19 H 0.8510 0.0461 0.3103 0.023 Uiso 1 1 calc R U . . .
C20 C 0.8417(3) 0.17028(19) 0.36238(15) 0.0210(5) Uani 1 1 d . . . . .
H20 H 0.8879 0.1295 0.4026 0.025 Uiso 1 1 calc R U . . .
C21 C 0.7945(2) 0.27988(19) 0.35743(14) 0.0176(5) Uani 1 1 d . . . . .
H21 H 0.8085 0.3134 0.3952 0.021 Uiso 1 1 calc R U . . .
C22 C 0.7270(3) 0.13482(19) 0.18880(14) 0.0209(5) Uani 1 1 d . . . . .
C23 C 0.9703(2) 0.86667(19) 0.14318(13) 0.0175(5) Uani 1 1 d . . . . .
H23 H 0.9303 0.8618 0.1027 0.021 Uiso 1 1 calc R U . . .
C24 C 1.0754(3) 0.9147(2) 0.12492(14) 0.0240(5) Uani 1 1 d . . . . .
H24 H 1.1054 0.9436 0.0729 0.029 Uiso 1 1 calc R U . . .
C25 C 1.1365(3) 0.9203(2) 0.18340(14) 0.0220(5) Uani 1 1 d . . . . .
H25 H 1.2102 0.9515 0.1718 0.026 Uiso 1 1 calc R U . . .
C26 C 1.0882(2) 0.87918(18) 0.25953(13) 0.0144(4) Uani 1 1 d . . . . .
C27 C 0.9799(2) 0.83431(17) 0.27279(12) 0.0116(4) Uani 1 1 d . . . . .
H27 H 0.9447 0.8078 0.3246 0.014 Uiso 1 1 calc R U . . .
C28 C 1.1494(2) 0.87926(18) 0.32608(14) 0.0161(5) Uani 1 1 d . . . . .
O1W O 0.59732(16) 0.67826(12) 0.28281(9) 0.0103(3) Uani 1 1 d . . . . .
H1W1 H 0.559(3) 0.708(3) 0.320(2) 0.032(9) Uiso 1 1 d . . . . .
H2W1 H 0.553(3) 0.714(3) 0.2481(19) 0.030(8) Uiso 1 1 d . . . . .
O2W O 0.50298(19) 0.48969(16) 0.38907(11) 0.0249(4) Uani 1 1 d . . . . .
H1W2 H 0.436(5) 0.464(4) 0.385(3) 0.091(17) Uiso 1 1 d . . . . .
H2W2 H 0.480(3) 0.538(3) 0.4168(19) 0.029(9) Uiso 1 1 d . . . . .
O3W O 0.3815(2) 0.63632(15) 0.48239(11) 0.0268(4) Uani 1 1 d D . . . .
H1W3 H 0.419(3) 0.6874(18) 0.465(3) 0.085(16) Uiso 1 1 d D . . . .
H2W3 H 0.418(3) 0.604(3) 0.5216(13) 0.085(16) Uiso 1 1 d D . . . .
O1A O 0.5418(4) 0.5217(3) 0.2129(2) 0.0216(8) Uani 0.725(7) 1 d . U P A 1
N1A N 0.3471(15) 0.5702(12) 0.1662(7) 0.055(2) Uani 0.725(7) 1 d . U P A 1
C1A C 0.4162(5) 0.5589(4) 0.2198(3) 0.0321(11) Uani 0.725(7) 1 d . U P A 1
H1A H 0.3660 0.5812 0.2683 0.039 Uiso 0.725(7) 1 calc R U P A 1
C2A C 0.2029(6) 0.6097(6) 0.1761(4) 0.071(2) Uani 0.725(7) 1 d . U P A 1
H2A1 H 0.1795 0.6722 0.1374 0.107 Uiso 0.725(7) 1 calc R U P A 1
H2A2 H 0.1645 0.6297 0.2283 0.107 Uiso 0.725(7) 1 calc R U P A 1
H2A3 H 0.1650 0.5546 0.1694 0.107 Uiso 0.725(7) 1 calc R U P A 1
C3A C 0.4234(7) 0.5374(6) 0.0890(4) 0.078(2) Uani 0.725(7) 1 d . U P A 1
H3A1 H 0.4028 0.5974 0.0481 0.118 Uiso 0.725(7) 1 calc R U P A 1
H3A2 H 0.3956 0.4781 0.0801 0.118 Uiso 0.725(7) 1 calc R U P A 1
H3A3 H 0.5219 0.5150 0.0881 0.118 Uiso 0.725(7) 1 calc R U P A 1
O1AA O 0.4897(13) 0.5207(10) 0.2404(8) 0.039(3) Uani 0.275(7) 1 d . U P A 2
N1AA N 0.356(4) 0.573(3) 0.153(2) 0.048(4) Uani 0.275(7) 1 d . U P A 2
C1AA C 0.4734(19) 0.5590(11) 0.1773(11) 0.046(3) Uani 0.275(7) 1 d . U P A 2
H1AA H 0.5461 0.5814 0.1416 0.055 Uiso 0.275(7) 1 calc R U P A 2
C2AA C 0.222(2) 0.5501(19) 0.2165(13) 0.086(4) Uani 0.275(7) 1 d . U P A 2
H2A4 H 0.1429 0.5722 0.1917 0.130 Uiso 0.275(7) 1 calc R U P A 2
H2A5 H 0.2030 0.5904 0.2597 0.130 Uiso 0.275(7) 1 calc R U P A 2
H2A6 H 0.2411 0.4740 0.2361 0.130 Uiso 0.275(7) 1 calc R U P A 2
C3AA C 0.334(2) 0.6314(15) 0.0756(11) 0.079(4) Uani 0.275(7) 1 d . U P A 2
H3A4 H 0.2501 0.6901 0.0819 0.118 Uiso 0.275(7) 1 calc R U P A 2
H3A5 H 0.3258 0.5830 0.0441 0.118 Uiso 0.275(7) 1 calc R U P A 2
H3A6 H 0.4121 0.6599 0.0497 0.118 Uiso 0.275(7) 1 calc R U P A 2
O1B O 0.3314(3) 0.0683(2) 0.20761(18) 0.0644(8) Uani 1 1 d . . . . .
N1B N 0.2557(3) 0.2110(3) 0.1198(2) 0.0581(9) Uani 1 1 d . . . . .
C1B C 0.3510(4) 0.1427(3) 0.1566(2) 0.0519(9) Uani 1 1 d . . . . .
H1B H 0.4404 0.1520 0.1426 0.062 Uiso 1 1 calc R U . . .
C2B C 0.1140(5) 0.2054(4) 0.1401(4) 0.0915(19) Uani 1 1 d . . . . .
H2B1 H 0.0891 0.1916 0.0949 0.137 Uiso 1 1 calc R U . . .
H2B2 H 0.0532 0.2729 0.1560 0.137 Uiso 1 1 calc R U . . .
H2B3 H 0.1047 0.1477 0.1829 0.137 Uiso 1 1 calc R U . . .
C3B C 0.2909(5) 0.2905(3) 0.0558(3) 0.0740(13) Uani 1 1 d . . . . .
H3B1 H 0.3886 0.2848 0.0476 0.111 Uiso 1 1 calc R U . . .
H3B2 H 0.2371 0.3616 0.0681 0.111 Uiso 1 1 calc R U . . .
H3B3 H 0.2707 0.2786 0.0085 0.111 Uiso 1 1 calc R U . . .
O1C O 0.3357(4) 0.4031(4) 0.3461(3) 0.0518(12) Uani 0.659(6) 1 d D U P B 1
C1C C 0.2906(10) 0.3293(8) 0.3828(5) 0.0493(19) Uani 0.659(6) 1 d D U P B 1
H1C H 0.3216 0.2958 0.4295 0.059 Uiso 0.659(6) 1 calc R U P B 1
N1C N 0.2036(5) 0.2926(4) 0.3632(3) 0.0512(13) Uani 0.659(6) 1 d D U P B 1
C2C C 0.1457(7) 0.3439(6) 0.2950(4) 0.0672(19) Uani 0.659(6) 1 d D U P B 1
H2C1 H 0.0830 0.3064 0.2890 0.101 Uiso 0.659(6) 1 calc R U P B 1
H2C2 H 0.0955 0.4179 0.3011 0.101 Uiso 0.659(6) 1 calc R U P B 1
H2C3 H 0.2195 0.3418 0.2489 0.101 Uiso 0.659(6) 1 calc R U P B 1
C3C C 0.1480(10) 0.2108(8) 0.4135(6) 0.070(3) Uani 0.659(6) 1 d D U P B 1
H3C1 H 0.1718 0.1489 0.3865 0.105 Uiso 0.659(6) 1 calc R U P B 1
H3C2 H 0.0482 0.2379 0.4274 0.105 Uiso 0.659(6) 1 calc R U P B 1
H3C3 H 0.1860 0.1902 0.4607 0.105 Uiso 0.659(6) 1 calc R U P B 1
O1D O 0.3891(11) 0.3446(10) 0.3845(9) 0.089(3) Uani 0.341(6) 1 d D U P B 2
C1D C 0.285(2) 0.3136(17) 0.4077(12) 0.068(4) Uani 0.341(6) 1 d D U P B 2
H1D H 0.2136 0.3433 0.4481 0.082 Uiso 0.341(6) 1 calc R U P B 2
N1D N 0.2752(9) 0.2378(7) 0.3742(6) 0.048(2) Uani 0.341(6) 1 d D U P B 2
C2D C 0.3936(13) 0.1824(11) 0.3223(9) 0.078(4) Uani 0.341(6) 1 d D U P B 2
H2D1 H 0.3939 0.1079 0.3275 0.117 Uiso 0.341(6) 1 calc R U P B 2
H2D2 H 0.4771 0.1857 0.3356 0.117 Uiso 0.341(6) 1 calc R U P B 2
H2D3 H 0.3901 0.2159 0.2687 0.117 Uiso 0.341(6) 1 calc R U P B 2
C3D C 0.1639(19) 0.1960(16) 0.3856(9) 0.047(3) Uani 0.341(6) 1 d D U P B 2
H3D1 H 0.1459 0.1937 0.3352 0.071 Uiso 0.341(6) 1 calc R U P B 2
H3D2 H 0.0829 0.2412 0.4155 0.071 Uiso 0.341(6) 1 calc R U P B 2
H3D3 H 0.1851 0.1240 0.4141 0.071 Uiso 0.341(6) 1 calc R U P B 2


_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 O1 2.0226(18) . ?
Co1 O4 2.0446(16) . ?
Co1 O2W 2.1045(18) . ?
Co1 O1A 2.111(4) . ?
Co1 O1W 2.1131(16) . ?
Co1 N1 2.1432(19) . ?
Co1 O1AA 2.210(12) . ?
Co2 O3 2.0470(15) . ?
Co2 O2 2.0485(15) . ?
Co2 O7 2.1147(15) . ?
Co2 N3 2.1172(18) . ?
Co2 O5 2.1558(15) . ?
Co2 O1W 2.1610(15) . ?
S1 C22 1.670(3) . ?
S2 C28 1.665(2) . ?
N1 C17 1.336(3) . ?
N1 C21 1.346(3) . ?
N2 C22 1.322(3) . ?
N2 H1N2 0.87(3) . ?
N2 H2N2 0.76(3) . ?
N3 C27 1.339(3) . ?
N3 C23 1.341(3) . ?
N4 C28 1.324(3) . ?
N4 H1N4 0.92(3) . ?
N4 H2N4 0.88(3) . ?
O1 C1 1.247(3) . ?
O2 C1 1.248(3) . ?
O3 C5 1.259(3) . ?
O4 C5 1.260(3) . ?
O5 C13 1.263(3) . ?
O6 C13 1.264(3) . ?
O7 C9 1.263(3) . ?
O8 C9 1.263(3) . ?
C1 C2 1.505(3) . ?
C2 C3 1.395(3) . ?
C2 C4 1.398(3) 2_765 ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C2 1.398(3) 2_765 ?
C4 H4 0.9500 . ?
C5 C6 1.509(3) . ?
C6 C7 1.394(3) . ?
C6 C8 1.404(3) . ?
C7 C8 1.388(3) 2_766 ?
C7 H7 0.9500 . ?
C8 C7 1.388(3) 2_766 ?
C8 H8 0.9500 . ?
C9 C10 1.509(3) . ?
C10 C11 1.393(3) . ?
C10 C12 1.394(3) . ?
C11 C12 1.390(3) 2_675 ?
C11 H11 0.9500 . ?
C12 C11 1.390(3) 2_675 ?
C12 H12 0.9500 . ?
C13 C14 1.502(3) . ?
C14 C16 1.392(3) . ?
C14 C15 1.396(3) . ?
C15 C16 1.391(3) 2_676 ?
C15 H15 0.9500 . ?
C16 C15 1.391(3) 2_676 ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 C22 1.492(3) . ?
C19 C20 1.382(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(3) . ?
C26 C28 1.494(3) . ?
C27 H27 0.9500 . ?
O1W H1W1 0.79(4) . ?
O1W H2W1 0.85(3) . ?
O2W H1W2 0.89(5) . ?
O2W H2W2 0.83(4) . ?
O3W H1W3 0.8601(11) . ?
O3W H2W3 0.8601(11) . ?
O1A C1A 1.239(7) . ?
N1A C1A 1.305(13) . ?
N1A C2A 1.416(16) . ?
N1A C3A 1.494(14) . ?
C1A H1A 0.9500 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
O1AA C1AA 1.18(2) . ?
N1AA C1AA 1.36(4) . ?
N1AA C3AA 1.48(4) . ?
N1AA C2AA 1.64(5) . ?
C1AA H1AA 0.9500 . ?
C2AA H2A4 0.9800 . ?
C2AA H2A5 0.9800 . ?
C2AA H2A6 0.9800 . ?
C3AA H3A4 0.9800 . ?
C3AA H3A5 0.9800 . ?
C3AA H3A6 0.9800 . ?
O1B C1B 1.237(4) . ?
N1B C1B 1.337(5) . ?
N1B C3B 1.456(5) . ?
N1B C2B 1.463(5) . ?
C1B H1B 0.9500 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
O1C C1C 1.225(8) . ?
C1C N1C 1.308(7) . ?
C1C H1C 0.9500 . ?
N1C C3C 1.442(9) . ?
N1C C2C 1.453(8) . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
C3C H3C1 0.9800 . ?
C3C H3C2 0.9800 . ?
C3C H3C3 0.9800 . ?
O1D C1D 1.239(14) . ?
C1D N1D 1.321(14) . ?
C1D H1D 0.9500 . ?
N1D C3D 1.401(13) . ?
N1D C2D 1.446(12) . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
C3D H3D1 0.9800 . ?
C3D H3D2 0.9800 . ?
C3D H3D3 0.9800 . ?

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 Co1 O4 97.41(9) . . ?
O1 Co1 O2W 170.94(8) . . ?
O4 Co1 O2W 87.53(8) . . ?
O1 Co1 O1A 83.04(13) . . ?
O4 Co1 O1A 176.66(11) . . ?
O2W Co1 O1A 92.47(12) . . ?
O1 Co1 O1W 93.00(7) . . ?
O4 Co1 O1W 89.28(6) . . ?
O2W Co1 O1W 94.66(7) . . ?
O1A Co1 O1W 87.39(11) . . ?
O1 Co1 N1 85.17(7) . . ?
O4 Co1 N1 92.00(7) . . ?
O2W Co1 N1 87.08(7) . . ?
O1A Co1 N1 91.34(12) . . ?
O1W Co1 N1 177.89(7) . . ?
O1 Co1 O1AA 99.9(4) . . ?
O4 Co1 O1AA 162.5(4) . . ?
O2W Co1 O1AA 75.7(4) . . ?
O1W Co1 O1AA 87.2(3) . . ?
N1 Co1 O1AA 92.1(3) . . ?
O3 Co2 O2 96.64(7) . . ?
O3 Co2 O7 176.90(6) . . ?
O2 Co2 O7 85.99(6) . . ?
O3 Co2 N3 89.07(7) . . ?
O2 Co2 N3 88.76(7) . . ?
O7 Co2 N3 89.35(6) . . ?
O3 Co2 O5 87.50(6) . . ?
O2 Co2 O5 172.42(6) . . ?
O7 Co2 O5 89.71(6) . . ?
N3 Co2 O5 84.95(6) . . ?
O3 Co2 O1W 91.27(6) . . ?
O2 Co2 O1W 94.38(6) . . ?
O7 Co2 O1W 90.16(6) . . ?
N3 Co2 O1W 176.78(7) . . ?
O5 Co2 O1W 91.86(6) . . ?
C17 N1 C21 118.1(2) . . ?
C17 N1 Co1 120.47(15) . . ?
C21 N1 Co1 121.42(16) . . ?
C22 N2 H1N2 121.0(19) . . ?
C22 N2 H2N2 121(2) . . ?
H1N2 N2 H2N2 118(3) . . ?
C27 N3 C23 118.37(19) . . ?
C27 N3 Co2 117.72(14) . . ?
C23 N3 Co2 123.90(15) . . ?
C28 N4 H1N4 119.9(18) . . ?
C28 N4 H2N4 121(2) . . ?
H1N4 N4 H2N4 119(3) . . ?
C1 O1 Co1 138.98(17) . . ?
C1 O2 Co2 130.33(15) . . ?
C5 O3 Co2 135.86(14) . . ?
C5 O4 Co1 132.67(14) . . ?
C13 O5 Co2 127.09(14) . . ?
C9 O7 Co2 126.93(14) . . ?
O1 C1 O2 126.4(2) . . ?
O1 C1 C2 116.0(2) . . ?
O2 C1 C2 117.6(2) . . ?
C3 C2 C4 119.7(2) . 2_765 ?
C3 C2 C1 120.7(2) . . ?
C4 C2 C1 119.6(2) 2_765 . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C2 120.2(2) . 2_765 ?
C3 C4 H4 119.9 . . ?
C2 C4 H4 119.9 2_765 . ?
O3 C5 O4 126.8(2) . . ?
O3 C5 C6 116.74(19) . . ?
O4 C5 C6 116.49(19) . . ?
C7 C6 C8 119.3(2) . . ?
C7 C6 C5 120.4(2) . . ?
C8 C6 C5 120.2(2) . . ?
C8 C7 C6 120.4(2) 2_766 . ?
C8 C7 H7 119.8 2_766 . ?
C6 C7 H7 119.8 . . ?
C7 C8 C6 120.3(2) 2_766 . ?
C7 C8 H8 119.9 2_766 . ?
C6 C8 H8 119.9 . . ?
O8 C9 O7 125.42(19) . . ?
O8 C9 C10 117.06(19) . . ?
O7 C9 C10 117.52(19) . . ?
C11 C10 C12 119.4(2) . . ?
C11 C10 C9 119.9(2) . . ?
C12 C10 C9 120.7(2) . . ?
C12 C11 C10 120.4(2) 2_675 . ?
C12 C11 H11 119.8 2_675 . ?
C10 C11 H11 119.8 . . ?
C11 C12 C10 120.2(2) 2_675 . ?
C11 C12 H12 119.9 2_675 . ?
C10 C12 H12 119.9 . . ?
O5 C13 O6 124.5(2) . . ?
O5 C13 C14 118.08(19) . . ?
O6 C13 C14 117.42(19) . . ?
C16 C14 C15 119.6(2) . . ?
C16 C14 C13 120.6(2) . . ?
C15 C14 C13 119.9(2) . . ?
C16 C15 C14 120.1(2) 2_676 . ?
C16 C15 H15 119.9 2_676 . ?
C14 C15 H15 119.9 . . ?
C15 C16 C14 120.3(2) 2_676 . ?
C15 C16 H16 119.8 2_676 . ?
C14 C16 H16 119.8 . . ?
N1 C17 C18 123.1(2) . . ?
N1 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C19 C18 C17 118.0(2) . . ?
C19 C18 C22 122.0(2) . . ?
C17 C18 C22 120.0(2) . . ?
C20 C19 C18 119.4(2) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 118.7(2) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
N1 C21 C20 122.6(2) . . ?
N1 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
N2 C22 C18 114.8(2) . . ?
N2 C22 S1 124.1(2) . . ?
C18 C22 S1 121.10(18) . . ?
N3 C23 C24 122.3(2) . . ?
N3 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C25 119.3(2) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 119.0(2) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 117.8(2) . . ?
C27 C26 C28 119.3(2) . . ?
C25 C26 C28 122.9(2) . . ?
N3 C27 C26 123.2(2) . . ?
N3 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
N4 C28 C26 114.5(2) . . ?
N4 C28 S2 123.51(19) . . ?
C26 C28 S2 121.95(17) . . ?
Co1 O1W Co2 113.31(7) . . ?
Co1 O1W H1W1 121(2) . . ?
Co2 O1W H1W1 98(2) . . ?
Co1 O1W H2W1 120(2) . . ?
Co2 O1W H2W1 97(2) . . ?
H1W1 O1W H2W1 103(3) . . ?
Co1 O2W H1W2 122(3) . . ?
Co1 O2W H2W2 111(2) . . ?
H1W2 O2W H2W2 116(4) . . ?
H1W3 O3W H2W3 103(4) . . ?
C1A O1A Co1 127.6(4) . . ?
C1A N1A C2A 124.7(10) . . ?
C1A N1A C3A 118.5(11) . . ?
C2A N1A C3A 116.8(9) . . ?
O1A C1A N1A 125.6(8) . . ?
O1A C1A H1A 117.2 . . ?
N1A C1A H1A 117.2 . . ?
N1A C2A H2A1 109.5 . . ?
N1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
N1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
N1A C3A H3A1 109.5 . . ?
N1A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
N1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C1AA O1AA Co1 128.0(14) . . ?
C1AA N1AA C3AA 122(3) . . ?
C1AA N1AA C2AA 119(3) . . ?
C3AA N1AA C2AA 118(3) . . ?
O1AA C1AA N1AA 123(3) . . ?
O1AA C1AA H1AA 118.3 . . ?
N1AA C1AA H1AA 118.3 . . ?
N1AA C2AA H2A4 109.5 . . ?
N1AA C2AA H2A5 109.5 . . ?
H2A4 C2AA H2A5 109.5 . . ?
N1AA C2AA H2A6 109.5 . . ?
H2A4 C2AA H2A6 109.5 . . ?
H2A5 C2AA H2A6 109.5 . . ?
N1AA C3AA H3A4 109.5 . . ?
N1AA C3AA H3A5 109.5 . . ?
H3A4 C3AA H3A5 109.5 . . ?
N1AA C3AA H3A6 109.5 . . ?
H3A4 C3AA H3A6 109.5 . . ?
H3A5 C3AA H3A6 109.5 . . ?
C1B N1B C3B 121.0(4) . . ?
C1B N1B C2B 121.2(4) . . ?
C3B N1B C2B 117.7(4) . . ?
O1B C1B N1B 124.9(4) . . ?
O1B C1B H1B 117.6 . . ?
N1B C1B H1B 117.6 . . ?
N1B C2B H2B1 109.5 . . ?
N1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
N1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
N1B C3B H3B1 109.5 . . ?
N1B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
N1B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
O1C C1C N1C 125.7(8) . . ?
O1C C1C H1C 117.1 . . ?
N1C C1C H1C 117.1 . . ?
C1C N1C C3C 121.6(7) . . ?
C1C N1C C2C 120.2(6) . . ?
C3C N1C C2C 117.6(6) . . ?
N1C C2C H2C1 109.5 . . ?
N1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
N1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
N1C C3C H3C1 109.5 . . ?
N1C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
N1C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
O1D C1D N1D 117.6(16) . . ?
O1D C1D H1D 121.2 . . ?
N1D C1D H1D 121.2 . . ?
C1D N1D C3D 128.2(12) . . ?
C1D N1D C2D 119.5(12) . . ?
C3D N1D C2D 112.1(10) . . ?
N1D C2D H2D1 109.5 . . ?
N1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
N1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
N1D C3D H3D1 109.5 . . ?
N1D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
N1D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?

_refine_diff_density_max         0.853
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.071

