# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_1-SO3H
_database_code_depnum_ccdc_archive 'CCDC 1901148'
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C284 H316 Co16 N36 O140 S12'
_chemical_formula_sum            'C284 H316 Co16 N36 O140 S12'
_chemical_formula_weight         7801.31

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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'

_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'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   26.657(12)
_cell_length_b                   26.657(12)
_cell_length_c                   33.26(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23638(38)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.72

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_F_000             8032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    0.671
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56734
_diffrn_reflns_av_unetI/netI     0.2351
_diffrn_reflns_av_R_equivalents  0.1430
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.416
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10779
_reflns_number_gt                2507
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_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)+(0.2000P)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         10779
_refine_ls_number_parameters     423
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.3469
_refine_ls_R_factor_gt           0.1572
_refine_ls_wR_factor_ref         0.4542
_refine_ls_wR_factor_gt          0.3902
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.000
_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 0.87855(8) 0.10318(8) 0.11244(6) 0.1418(10) Uani 1 1 d . . . . .
Co2 Co 0.78156(7) 0.16389(7) 0.16535(4) 0.1080(8) Uani 1 1 d . . . . .
N1 N 0.7059(3) 0.1907(3) 0.1803(3) 0.126(4) Uani 1 1 d G . . . .
C1 C 0.6656(5) 0.2037(5) 0.1560(3) 0.257(14) Uani 1 1 d G . . . .
H1 H 0.6686 0.2017 0.1276 0.309 Uiso 1 1 calc R U . . .
C2 C 0.6208(4) 0.2196(6) 0.1733(5) 0.257(15) Uani 1 1 d G . . . .
H2 H 0.5932 0.2285 0.1567 0.309 Uiso 1 1 calc R U . . .
C3 C 0.6164(4) 0.2224(6) 0.2149(5) 0.37(2) Uani 1 1 d G . . . .
H3 H 0.5858 0.2332 0.2267 0.444 Uiso 1 1 calc R U . . .
C4 C 0.6568(6) 0.2094(5) 0.2392(3) 0.242(12) Uani 1 1 d G . . . .
H4 H 0.6538 0.2113 0.2676 0.290 Uiso 1 1 calc R U . . .
C5 C 0.7015(4) 0.1935(4) 0.2219(3) 0.128(6) Uani 1 1 d G . . . .
C6 C 0.7436(6) 0.1849(5) 0.2455(5) 0.106(4) Uani 1 1 d . . . . .
C7 C 0.7502(7) 0.1886(5) 0.2886(5) 0.124(5) Uani 1 1 d . . . . .
H7 H 0.7259 0.2007 0.3071 0.148 Uiso 1 1 calc R U . . .
C8 C 0.7929(7) 0.1734(5) 0.2974(3) 0.114(5) Uani 1 1 d . . . . .
H8 H 0.8062 0.1703 0.3238 0.137 Uiso 1 1 calc R U . . .
C9 C 0.8679(7) 0.1484(7) 0.2543(4) 0.179(8) Uani 1 1 d . . . . .
H9A H 0.8880 0.1793 0.2505 0.215 Uiso 1 1 calc R U . . .
H9B H 0.8699 0.1286 0.2292 0.215 Uiso 1 1 calc R U . . .
C10 C 0.8902(4) 0.1179(4) 0.2887(2) 0.119(5) Uani 1 1 d G U . . .
C11 C 0.9345(4) 0.1367(4) 0.3048(3) 0.124(5) Uani 1 1 d G . . . .
C12 C 0.9579(3) 0.1119(5) 0.3364(3) 0.123(5) Uani 1 1 d G . . . .
C13 C 0.9371(5) 0.0683(5) 0.3520(2) 0.154(7) Uani 1 1 d G . . . .
H13 H 0.9531 0.0513 0.3736 0.185 Uiso 1 1 calc R U . . .
C14 C 0.8928(5) 0.0494(4) 0.3359(3) 0.121(5) Uani 1 1 d G . . . .
C15 C 0.8694(4) 0.0742(4) 0.3043(3) 0.150(7) Uani 1 1 d G . . . .
C16 C 0.9793(11) 0.1783(12) 0.2561(12) 0.38(3) Uani 1 1 d . . . . .
H16A H 0.9572 0.1625 0.2357 0.454 Uiso 1 1 calc R U . . .
H16B H 0.9830 0.2138 0.2481 0.454 Uiso 1 1 calc R U . . .
C17 C 0.8390(11) 0.0166(9) 0.2522(4) 0.276(16) Uani 1 1 d . . . . .
H17A H 0.8290 0.0301 0.2256 0.332 Uiso 1 1 calc R U . . .
H17B H 0.8759 0.0126 0.2519 0.332 Uiso 1 1 calc R U . . .
C18 C 0.8653(6) 0.0046(6) 0.3560(5) 0.148(6) Uani 1 1 d . . . . .
H18 H 0.8289 0.0063 0.3487 0.177 Uiso 1 1 calc R U . . .
C19 C 0.8700(6) 0.0085(6) 0.4000(4) 0.170(7) Uani 1 1 d . . . . .
H19A H 0.8549 0.0400 0.4092 0.255 Uiso 1 1 calc R U . . .
H19B H 0.9055 0.0078 0.4075 0.255 Uiso 1 1 calc R U . . .
H19C H 0.8526 -0.0199 0.4127 0.255 Uiso 1 1 calc R U . . .
C20 C 0.7876(6) 0.0570(6) 0.1556(4) 0.102(4) Uani 1 1 d . . . . .
C21 C 0.7613(5) 0.0040(4) 0.1588(2) 0.125(5) Uani 1 1 d G . . . .
C22 C 0.7888(3) -0.0403(6) 0.1565(2) 0.116(5) Uani 1 1 d G . . . .
H22 H 0.8242 -0.0390 0.1536 0.140 Uiso 1 1 calc R U . . .
C23 C 0.7644(5) -0.0863(4) 0.1584(2) 0.099(4) Uani 1 1 d G . . . .
C24 C 0.7126(5) -0.0881(4) 0.1626(3) 0.142(6) Uani 1 1 d G . . . .
H24 H 0.6959 -0.1195 0.1640 0.170 Uiso 1 1 calc R U . . .
C25 C 0.6851(3) -0.0438(5) 0.1649(3) 0.162(6) Uani 1 1 d G . . . .
C26 C 0.7095(5) 0.0022(4) 0.1630(3) 0.128(5) Uani 1 1 d G . . . .
H26 H 0.6907 0.0324 0.1645 0.153 Uiso 1 1 calc R U . . .
C27 C 0.7856(5) 0.1562(4) 0.0723(4) 0.097(4) Uani 1 1 d . U . . .
C28 C 0.7640(4) 0.1681(4) 0.0343(3) 0.097(4) Uani 1 1 d . . . . .
C29 C 0.7196(6) 0.1955(7) 0.0352(3) 0.200(10) Uani 1 1 d . . . . .
H29 H 0.7042 0.2036 0.0601 0.240 Uiso 1 1 calc R U . . .
C30 C 0.6987(11) 0.2107(13) 0.0000 0.261(14) Uani 1 2 d S TU P . .
C31 C 0.7837(6) 0.1548(5) 0.0000 0.075(4) Uani 1 2 d S T P . .
H31 H 0.8133 0.1350 0.0000 0.090 Uiso 1 2 calc R U P . .
N2 N 0.7845(4) 0.1668(3) 0.2313(2) 0.067(2) Uani 1 1 d . . . . .
N3 N 0.8177(5) 0.1616(5) 0.2614(4) 0.137(4) Uani 1 1 d . . . . .
O1 O 0.9546(4) 0.1783(5) 0.2889(3) 0.170(5) Uani 1 1 d . . . . .
O2 O 0.8239(4) 0.0585(4) 0.2874(4) 0.169(4) Uani 1 1 d . . . . .
O5 O 0.7692(4) 0.1707(3) 0.1061(3) 0.139(3) Uani 1 1 d . . . . .
O6 O 0.8219(3) 0.1259(3) 0.0734(2) 0.134(3) Uani 1 1 d . . . . .
O7 O 0.8322(4) 0.0550(3) 0.1443(3) 0.133(3) Uani 1 1 d . . . . .
O8 O 0.7627(4) 0.0906(4) 0.1661(3) 0.143(4) Uani 1 1 d . . . . .
O10 O 0.5982(8) -0.0111(10) 0.1507(8) 0.186(9) Uani 0.5 1 d . U P . .
O12 O 0.6735(18) 0.3073(14) 0.0000 0.46(3) Uani 1 2 d S T P . .
O13 O 0.6194(7) 0.2437(9) 0.0380(4) 0.374(15) Uani 1 1 d . . . . .
O1W O 0.9257(4) 0.1544(6) 0.0751(4) 0.247(7) Uani 1 1 d . . . . .
O2W O 0.9439(4) 0.0791(5) 0.1535(5) 0.253(7) Uani 1 1 d . . . . .
O3W O 0.8955(6) 0.0462(5) 0.0721(4) 0.267(8) Uani 1 1 d . . . . .
S1 S 0.6402(7) 0.2474(9) 0.0000 0.374(11) Uani 1 2 d S TU P . .
S2 S 0.6182(2) -0.0435(4) 0.1748(6) 0.442(10) Uani 1 1 d D . . . .
O9 O 0.6044(18) 0.0040(12) 0.2117(9) 0.70(3) Uiso 1 1 d D . . . .
O3 O 0.8381(3) -0.1331(3) 0.1563(2) 0.113(3) Uiso 1 1 d . . . . .
O4 O 0.7691(3) -0.1736(4) 0.1671(2) 0.125(3) Uiso 1 1 d . . . . .
C33 C 0.7890(6) -0.1318(6) 0.1588(3) 0.111(4) Uiso 1 1 d . . . . .
O9' O 0.6081(10) -0.0899(12) 0.1655(7) 0.385(13) Uiso 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 O7 2.074(11) . ?
Co1 O3W 2.077(12) . ?
Co1 O6 2.082(8) . ?
Co1 O3 2.162(8) 4_665 ?
Co1 O1W 2.234(16) . ?
Co1 O2W 2.305(13) . ?
Co2 O5 2.007(10) . ?
Co2 O8 2.018(12) . ?
Co2 O4 2.150(9) 4_665 ?
Co2 N1 2.196(8) . ?
Co2 N2 2.197(8) . ?
Co2 O3 2.295(8) 4_665 ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1 0.9500 . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.388(15) . ?
C6 N2 1.281(14) . ?
C6 C7 1.447(17) . ?
C7 C8 1.243(16) . ?
C7 H7 0.9500 . ?
C8 N3 1.404(16) . ?
C8 H8 0.9500 . ?
C9 N3 1.403(15) . ?
C9 C10 1.526(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 O1 1.339(13) . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 C18 1.530(18) 4_665 ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 C18 1.552(16) . ?
C15 O2 1.400(13) . ?
C16 C17 1.10(3) 4_665 ?
C16 O1 1.28(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C16 1.10(3) 3_645 ?
C17 O2 1.67(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.473(18) . ?
C18 C12 1.53(3) 3_645 ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O8 1.168(14) . ?
C20 O7 1.247(15) . ?
C20 C21 1.581(17) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C33 1.379(16) . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 S2 1.815(11) . ?
C26 H26 0.9500 . ?
C27 O6 1.262(12) . ?
C27 O5 1.266(12) . ?
C27 C28 1.423(15) . ?
C28 C31 1.306(12) . ?
C28 C29 1.392(14) . ?
C29 C30 1.358(15) . ?
C29 H29 0.9500 . ?
C30 C29 1.358(15) 10 ?
C30 S1 1.84(2) . ?
C31 C28 1.306(12) 10 ?
C31 H31 0.9500 . ?
N2 N3 1.345(12) . ?
O10 S2 1.30(2) . ?
O12 S1 1.83(5) . ?
O13 S1 1.385(16) . ?
S1 O13 1.385(16) 10 ?
S2 O9' 1.30(3) . ?
S2 O9 1.8000(16) . ?
O3 C33 1.312(13) . ?
O3 Co1 2.162(8) 3_645 ?
O3 Co2 2.295(8) 3_645 ?
O4 C33 1.266(14) . ?
O4 Co2 2.150(9) 3_645 ?

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
O7 Co1 O3W 90.4(6) . . ?
O7 Co1 O6 93.9(4) . . ?
O3W Co1 O6 88.1(4) . . ?
O7 Co1 O3 91.1(4) . 4_665 ?
O3W Co1 O3 175.4(5) . 4_665 ?
O6 Co1 O3 96.1(3) . 4_665 ?
O7 Co1 O1W 176.8(4) . . ?
O3W Co1 O1W 88.0(6) . . ?
O6 Co1 O1W 83.3(4) . . ?
O3 Co1 O1W 90.8(4) 4_665 . ?
O7 Co1 O2W 88.5(5) . . ?
O3W Co1 O2W 90.8(5) . . ?
O6 Co1 O2W 177.4(5) . . ?
O3 Co1 O2W 84.9(4) 4_665 . ?
O1W Co1 O2W 94.3(5) . . ?
O5 Co2 O8 93.4(4) . . ?
O5 Co2 O4 92.4(4) . 4_665 ?
O8 Co2 O4 160.5(4) . 4_665 ?
O5 Co2 N1 92.4(4) . . ?
O8 Co2 N1 94.8(4) . . ?
O4 Co2 N1 103.5(4) 4_665 . ?
O5 Co2 N2 169.6(4) . . ?
O8 Co2 N2 91.8(3) . . ?
O4 Co2 N2 85.6(3) 4_665 . ?
N1 Co2 N2 78.1(4) . . ?
O5 Co2 O3 92.0(3) . 4_665 ?
O8 Co2 O3 103.1(4) . 4_665 ?
O4 Co2 O3 58.1(3) 4_665 4_665 ?
N1 Co2 O3 161.3(3) . 4_665 ?
N2 Co2 O3 95.6(3) . 4_665 ?
C1 N1 C5 120.0 . . ?
C1 N1 Co2 131.3(7) . . ?
C5 N1 Co2 108.7(7) . . ?
N1 C1 C2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.6(11) . . ?
C6 C5 N1 119.1(11) . . ?
C4 C5 N1 120.0 . . ?
N2 C6 C5 122.7(13) . . ?
N2 C6 C7 106.6(12) . . ?
C5 C6 C7 130.4(15) . . ?
C8 C7 C6 108.9(14) . . ?
C8 C7 H7 125.5 . . ?
C6 C7 H7 125.5 . . ?
C7 C8 N3 107.6(11) . . ?
C7 C8 H8 126.2 . . ?
N3 C8 H8 126.2 . . ?
N3 C9 C10 112.2(12) . . ?
N3 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 115.3(12) . . ?
C15 C10 C9 124.7(12) . . ?
O1 C11 C10 119.2(9) . . ?
O1 C11 C12 120.8(9) . . ?
C10 C11 C12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C18 119.9(11) . 4_665 ?
C13 C12 C18 119.9(11) . 4_665 ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C18 120.9(11) . . ?
C15 C14 C18 118.6(11) . . ?
C14 C15 C10 120.0 . . ?
C14 C15 O2 123.4(10) . . ?
C10 C15 O2 116.5(10) . . ?
C17 C16 O1 124(3) 4_665 . ?
C17 C16 H16A 106.2 4_665 . ?
O1 C16 H16A 106.2 . . ?
C17 C16 H16B 106.2 4_665 . ?
O1 C16 H16B 106.2 . . ?
H16A C16 H16B 106.4 . . ?
C16 C17 O2 115(3) 3_645 . ?
C16 C17 H17A 108.5 3_645 . ?
O2 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 3_645 . ?
O2 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C19 C18 C12 116.5(14) . 3_645 ?
C19 C18 C14 109.6(11) . . ?
C12 C18 C14 104.8(14) 3_645 . ?
C19 C18 H18 108.6 . . ?
C12 C18 H18 108.6 3_645 . ?
C14 C18 H18 108.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O8 C20 O7 131.7(17) . . ?
O8 C20 C21 114.4(15) . . ?
O7 C20 C21 113.8(13) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C20 121.4(11) . . ?
C26 C21 C20 118.6(11) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C33 C23 C22 123.7(12) . . ?
C33 C23 C24 116.1(12) . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 S2 117.7(9) . . ?
C24 C25 S2 122.1(9) . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
O6 C27 O5 115.8(12) . . ?
O6 C27 C28 118.4(11) . . ?
O5 C27 C28 125.5(11) . . ?
C31 C28 C29 120.1(11) . . ?
C31 C28 C27 123.7(11) . . ?
C29 C28 C27 116.2(10) . . ?
C30 C29 C28 119.3(12) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C29 118.9(17) . 10 ?
C29 C30 S1 120.5(9) . . ?
C29 C30 S1 120.5(9) 10 . ?
C28 C31 C28 122.1(15) 10 . ?
C28 C31 H31 119.0 10 . ?
C28 C31 H31 119.0 . . ?
C6 N2 N3 109.0(10) . . ?
C6 N2 Co2 110.6(9) . . ?
N3 N2 Co2 139.8(9) . . ?
N2 N3 C9 121.9(13) . . ?
N2 N3 C8 107.5(11) . . ?
C9 N3 C8 130.6(13) . . ?
C16 O1 C11 122.8(19) . . ?
C15 O2 C17 105.9(12) . . ?
C27 O5 Co2 142.0(9) . . ?
C27 O6 Co1 139.5(8) . . ?
C20 O7 Co1 134.0(9) . . ?
C20 O8 Co2 126.7(12) . . ?
O13 S1 O13 132(2) . 10 ?
O13 S1 O12 104.9(17) . . ?
O13 S1 O12 104.9(17) 10 . ?
O13 S1 C30 107.5(9) . . ?
O13 S1 C30 107.5(9) 10 . ?
O12 S1 C30 93.1(19) . . ?
O10 S2 O9' 114(2) . . ?
O10 S2 O9 82.4(17) . . ?
O9' S2 O9 142(2) . . ?
O10 S2 C25 107.2(14) . . ?
O9' S2 C25 98.9(15) . . ?
O9 S2 C25 109.1(18) . . ?
C33 O3 Co1 139.6(7) . 3_645 ?
C33 O3 Co2 89.7(8) . 3_645 ?
Co1 O3 Co2 104.3(3) 3_645 3_645 ?
C33 O4 Co2 97.8(9) . 3_645 ?
O4 C33 O3 114.1(13) . . ?
O4 C33 C23 125.4(14) . . ?
O3 C33 C23 119.8(13) . . ?

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
C5 N1 C1 C2 0.0 . . . . ?
Co2 N1 C1 C2 179.7(7) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 173.9(11) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C1 N1 C5 C6 -174.0(11) . . . . ?
Co2 N1 C5 C6 6.3(10) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
Co2 N1 C5 C4 -179.7(6) . . . . ?
C4 C5 C6 N2 174.9(9) . . . . ?
N1 C5 C6 N2 -11.2(17) . . . . ?
C4 C5 C6 C7 1.5(17) . . . . ?
N1 C5 C6 C7 175.5(11) . . . . ?
N2 C6 C7 C8 0.2(17) . . . . ?
C5 C6 C7 C8 174.3(13) . . . . ?
C6 C7 C8 N3 3.3(17) . . . . ?
N3 C9 C10 C11 -126.0(13) . . . . ?
N3 C9 C10 C15 53.8(16) . . . . ?
C15 C10 C11 O1 178.8(10) . . . . ?
C9 C10 C11 O1 -1.5(10) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C12 179.8(9) . . . . ?
O1 C11 C12 C13 -178.7(10) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
O1 C11 C12 C18 5.5(11) . . . 4_665 ?
C10 C11 C12 C18 -175.7(10) . . . 4_665 ?
C11 C12 C13 C14 0.0 . . . . ?
C18 C12 C13 C14 175.7(10) 4_665 . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 C18 -172.4(11) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C18 C14 C15 C10 172.6(10) . . . . ?
C13 C14 C15 O2 -177.9(10) . . . . ?
C18 C14 C15 O2 -5.3(12) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C9 C10 C15 C14 -179.7(10) . . . . ?
C11 C10 C15 O2 178.0(9) . . . . ?
C9 C10 C15 O2 -1.7(11) . . . . ?
C13 C14 C18 C19 36.4(16) . . . . ?
C15 C14 C18 C19 -136.1(11) . . . . ?
C13 C14 C18 C12 -89.3(12) . . . 3_645 ?
C15 C14 C18 C12 98.2(11) . . . 3_645 ?
O8 C20 C21 C22 -165.0(9) . . . . ?
O7 C20 C21 C22 11.6(14) . . . . ?
O8 C20 C21 C26 16.4(13) . . . . ?
O7 C20 C21 C26 -167.0(9) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C20 C21 C22 C23 -178.6(8) . . . . ?
C21 C22 C23 C33 -176.0(8) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C33 C23 C24 C25 176.3(8) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 S2 -174.5(9) . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
S2 C25 C26 C21 174.7(9) . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C20 C21 C26 C25 178.6(8) . . . . ?
O6 C27 C28 C31 -10(2) . . . . ?
O5 C27 C28 C31 175.8(14) . . . . ?
O6 C27 C28 C29 170.7(15) . . . . ?
O5 C27 C28 C29 -4(2) . . . . ?
C31 C28 C29 C30 -4(3) . . . . ?
C27 C28 C29 C30 176(2) . . . . ?
C28 C29 C30 C29 5(5) . . . 10 ?
C28 C29 C30 S1 -180(2) . . . . ?
C29 C28 C31 C28 2(3) . . . 10 ?
C27 C28 C31 C28 -177.2(9) . . . 10 ?
C5 C6 N2 N3 -178.4(11) . . . . ?
C7 C6 N2 N3 -3.7(13) . . . . ?
C5 C6 N2 Co2 9.1(14) . . . . ?
C7 C6 N2 Co2 -176.1(8) . . . . ?
C6 N2 N3 C9 -172.1(14) . . . . ?
Co2 N2 N3 C9 -3(2) . . . . ?
C6 N2 N3 C8 5.7(14) . . . . ?
Co2 N2 N3 C8 174.7(9) . . . . ?
C10 C9 N3 N2 -148.7(12) . . . . ?
C10 C9 N3 C8 34(2) . . . . ?
C7 C8 N3 N2 -5.6(17) . . . . ?
C7 C8 N3 C9 172.0(16) . . . . ?
C17 C16 O1 C11 -69(5) 4_665 . . . ?
C10 C11 O1 C16 -78(2) . . . . ?
C12 C11 O1 C16 101(2) . . . . ?
C14 C15 O2 C17 -86.6(11) . . . . ?
C10 C15 O2 C17 95.4(9) . . . . ?
C16 C17 O2 C15 122(3) 3_645 . . . ?
O6 C27 O5 Co2 2(2) . . . . ?
C28 C27 O5 Co2 176.6(10) . . . . ?
O5 C27 O6 Co1 -21(2) . . . . ?
C28 C27 O6 Co1 164.0(10) . . . . ?
O8 C20 O7 Co1 -34(2) . . . . ?
C21 C20 O7 Co1 150.2(8) . . . . ?
O7 C20 O8 Co2 6(2) . . . . ?
C21 C20 O8 Co2 -178.1(6) . . . . ?
C29 C30 S1 O13 -15(4) . . . . ?
C29 C30 S1 O13 161(3) 10 . . . ?
C29 C30 S1 O13 -161(3) . . . 10 ?
C29 C30 S1 O13 15(4) 10 . . 10 ?
C29 C30 S1 O12 92(3) . . . . ?
C29 C30 S1 O12 -92(3) 10 . . . ?
C26 C25 S2 O10 48.3(19) . . . . ?
C24 C25 S2 O10 -137.1(15) . . . . ?
C26 C25 S2 O9' 166.6(13) . . . . ?
C24 C25 S2 O9' -18.8(18) . . . . ?
C26 C25 S2 O9 -39.5(18) . . . . ?
C24 C25 S2 O9 135.1(15) . . . . ?
Co2 O4 C33 O3 -5.0(11) 3_645 . . . ?
Co2 O4 C33 C23 -174.8(10) 3_645 . . . ?
Co1 O3 C33 O4 116.8(12) 3_645 . . . ?
Co2 O3 C33 O4 4.6(10) 3_645 . . . ?
Co1 O3 C33 C23 -72.8(15) 3_645 . . . ?
Co2 O3 C33 C23 175.1(9) 3_645 . . . ?
C22 C23 C33 O4 167.7(9) . . . . ?
C24 C23 C33 O4 -8.5(14) . . . . ?
C22 C23 C33 O3 -1.6(14) . . . . ?
C24 C23 C33 O3 -177.8(8) . . . . ?

_refine_diff_density_max         0.817
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.119

_shelxl_version_number           2013-4



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 -0.028 -0.016 11945 2981 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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-OH
_database_code_depnum_ccdc_archive 'CCDC 1901149'
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C316 H363 Co16 N41 O110'
_chemical_formula_sum            'C316 H363 Co16 N41 O110'
_chemical_formula_weight         7438.33

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'

_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'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   26.5726(9)
_cell_length_b                   26.5726(9)
_cell_length_c                   33.219(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23456(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.72

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_F_000             7716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.617
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73117
_diffrn_reflns_av_unetI/netI     0.1022
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.380
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10546
_reflns_number_gt                4286
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_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)+(0.2000P)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         10546
_refine_ls_number_parameters     397
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.2398
_refine_ls_R_factor_gt           0.1404
_refine_ls_wR_factor_ref         0.4139
_refine_ls_wR_factor_gt          0.3730
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0.000
_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 0.21349(4) 0.17208(5) 0.16518(3) 0.0989(6) Uani 1 1 d . . . . .
Co2 Co 0.11998(6) 0.10624(7) 0.11482(5) 0.1507(8) Uani 1 1 d . . . . .
C1 C 0.3245(2) 0.2076(3) 0.15200(12) 0.133(3) Uani 1 1 d G . . . .
H1 H 0.3176 0.2061 0.1246 0.160 Uiso 1 1 calc R U . . .
C2 C 0.3720(2) 0.2220(3) 0.1652(2) 0.188(6) Uani 1 1 d G . . . .
H2 H 0.3969 0.2301 0.1466 0.225 Uiso 1 1 calc R U . . .
C3 C 0.38235(18) 0.2244(3) 0.2062(2) 0.157(4) Uani 1 1 d G . . . .
H3 H 0.4141 0.2340 0.2150 0.188 Uiso 1 1 calc R U . . .
C4 C 0.3452(2) 0.2123(3) 0.23395(15) 0.126(3) Uani 1 1 d G . . . .
H4 H 0.3521 0.2139 0.2614 0.151 Uiso 1 1 calc R U . . .
C5 C 0.29765(19) 0.1979(2) 0.22078(12) 0.096(2) Uani 1 1 d G . . . .
N1 N 0.28731(17) 0.1956(2) 0.17980(13) 0.0980(19) Uani 1 1 d G . . . .
C6 C 0.2582(3) 0.1870(3) 0.2462(2) 0.087(2) Uani 1 1 d . . . . .
C7 C 0.2531(3) 0.1861(3) 0.2880(2) 0.100(3) Uani 1 1 d . . . . .
H7 H 0.2779 0.1946 0.3065 0.120 Uiso 1 1 calc R U . . .
C8 C 0.2083(4) 0.1713(3) 0.2964(2) 0.113(3) Uani 1 1 d . . . . .
H8 H 0.1954 0.1672 0.3222 0.136 Uiso 1 1 calc R U . . .
C9 C 0.1306(4) 0.1477(4) 0.2517(3) 0.142(4) Uani 1 1 d . . . . .
H9A H 0.1309 0.1258 0.2284 0.171 Uiso 1 1 calc R U . . .
H9B H 0.1112 0.1774 0.2450 0.171 Uiso 1 1 calc R U . . .
C10 C 0.1059(2) 0.1206(2) 0.28677(13) 0.120(3) Uani 1 1 d G . . . .
C11 C 0.12952(19) 0.0786(2) 0.30292(15) 0.107(3) Uani 1 1 d G . . . .
C12 C 0.10869(19) 0.05416(17) 0.33597(14) 0.090(2) Uani 1 1 d G . . . .
C15 C 0.06420(18) 0.07180(18) 0.35286(12) 0.082(2) Uani 1 1 d G . . . .
H15 H 0.0503 0.0555 0.3750 0.098 Uiso 1 1 calc R U . . .
C16 C 0.04054(17) 0.11385(19) 0.33670(15) 0.091(2) Uani 1 1 d G . . . .
C29 C 0.0614(2) 0.13826(18) 0.30365(15) 0.103(3) Uani 1 1 d G . . . .
C13 C 0.1338(3) 0.0100(3) 0.3538(2) 0.095(2) Uani 1 1 d . . . . .
H13 H 0.1690 0.0121 0.3452 0.114 Uiso 1 1 calc R U . . .
C14 C 0.1352(3) 0.0087(3) 0.3991(2) 0.092(2) Uani 1 1 d . . . . .
H14A H 0.1507 -0.0221 0.4078 0.138 Uiso 1 1 calc R U . . .
H14B H 0.1015 0.0104 0.4094 0.138 Uiso 1 1 calc R U . . .
H14C H 0.1542 0.0368 0.4089 0.138 Uiso 1 1 calc R U . . .
C17 C 0.2064(3) 0.1680(4) 0.0744(3) 0.104(3) Uani 1 1 d . . . . .
C18 C 0.2242(3) 0.1855(3) 0.0357(2) 0.098(3) Uani 1 1 d . . . . .
C19 C 0.2080(4) 0.1681(3) 0.0000 0.077(3) Uani 1 2 d S T P . .
H19 H 0.1841 0.1425 0.0000 0.093 Uiso 1 2 calc R U P . .
C20 C 0.2627(5) 0.2209(4) 0.0354(2) 0.145(4) Uani 1 1 d . . . . .
H20 H 0.2774 0.2312 0.0594 0.174 Uiso 1 1 calc R U . . .
C21 C 0.2787(7) 0.2402(7) 0.0000 0.160(7) Uani 1 2 d S T P . .
C22 C 0.1255(5) 0.2136(5) 0.1611(2) 0.111(3) Uani 1 1 d . . . . .
C23 C 0.0769(2) 0.2396(4) 0.16080(16) 0.101(3) Uani 1 1 d G . . . .
C24 C 0.0752(3) 0.2908(4) 0.16941(19) 0.147(4) Uani 1 1 d G . . . .
H24 H 0.1049 0.3087 0.1731 0.176 Uiso 1 1 calc R U . . .
C25 C 0.0291(4) 0.3152(3) 0.1725(2) 0.176(6) Uani 1 1 d G . . . .
C26 C -0.0153(3) 0.2885(4) 0.1669(2) 0.145(5) Uani 1 1 d G . . . .
H26 H -0.0462 0.3048 0.1690 0.174 Uiso 1 1 calc R U . . .
C27 C -0.0136(2) 0.2373(4) 0.15833(16) 0.106(3) Uani 1 1 d DG . . . .
C28 C 0.0325(3) 0.2129(2) 0.15526(15) 0.105(3) Uani 1 1 d G . . . .
H28 H 0.0336 0.1787 0.1495 0.126 Uiso 1 1 calc R U . . .
C30 C -0.0591(3) 0.2073(4) 0.1506(3) 0.112(3) Uani 1 1 d D U . . .
C31 C 0.1489(7) 0.0379(6) 0.2496(4) 0.152(8) Uani 0.5 1 d D U P . .
H31A H 0.1128 0.0335 0.2522 0.183 Uiso 0.5 1 calc R U P . .
H31B H 0.1568 0.0559 0.2250 0.183 Uiso 0.5 1 calc R U P . .
C32 C 0.1774(7) -0.0105(6) 0.2537(5) 0.126(6) Uani 0.5 1 d D U P . .
H32A H 0.1636 -0.0327 0.2333 0.151 Uiso 0.5 1 calc R U P . .
H32B H 0.2115 -0.0029 0.2452 0.151 Uiso 0.5 1 calc R U P . .
N2 N 0.2140(2) 0.1718(2) 0.22954(15) 0.0781(16) Uani 1 1 d . . . . .
N3 N 0.1825(3) 0.1626(3) 0.2614(2) 0.107(2) Uani 1 1 d . . . . .
O1 O 0.1715(3) 0.1353(3) 0.07427(16) 0.132(2) Uani 1 1 d . . . . .
O2 O 0.2246(2) 0.1850(3) 0.10598(17) 0.122(2) Uani 1 1 d . U . . .
O4 O 0.1267(2) 0.1673(3) 0.15428(17) 0.114(2) Uani 1 1 d . . . . .
O5 O 0.1655(3) 0.2371(3) 0.16920(16) 0.127(2) Uani 1 1 d . . . . .
O6 O 0.0419(2) 0.1830(4) 0.2899(3) 0.214(5) Uani 1 1 d . . . . .
O7 O 0.1724(3) 0.0610(2) 0.2863(2) 0.135(2) Uani 1 1 d D . . . .
O8 O 0.0337(6) 0.3673(4) 0.1781(5) 0.304(8) Uani 1 1 d . . . . .
O5W O 0.1049(7) 0.0544(7) 0.0661(4) 0.327(9) Uani 1 1 d . . . . .
O9 O -0.0634(3) 0.1634(3) 0.1390(3) 0.174(4) Uani 1 1 d . . . . .
O6W O 0.0650(4) 0.1329(9) 0.0792(4) 0.387(13) Uani 1 1 d . . . . .
O10 O -0.1016(5) 0.2329(3) 0.16405(19) 0.174(4) Uani 1 1 d . . . . .
O3 O 0.3145(8) 0.2815(9) 0.0000 0.319(13) Uani 1 2 d S T P . .


_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 O10 1.944(11) 4 ?
Co1 O2 2.018(5) . ?
Co1 N1 2.115(4) . ?
Co1 N2 2.138(5) . ?
Co1 O5 2.152(8) . ?
Co1 O4 2.338(6) . ?
Co2 O9 1.809(10) 4 ?
Co2 O6W 2.010(14) . ?
Co2 O1 2.071(6) . ?
Co2 O4 2.093(9) . ?
Co2 O5W 2.161(13) . ?
C1 C2 1.3900 . ?
C1 N1 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.377(8) . ?
C5 N1 1.3900 . ?
C6 N2 1.361(8) . ?
C6 C7 1.394(10) . ?
C7 C8 1.285(11) . ?
C7 H7 0.9300 . ?
C8 N3 1.370(10) . ?
C8 H8 0.9300 . ?
C9 N3 1.469(11) . ?
C9 C10 1.519(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.3900 . ?
C10 C29 1.3900 . ?
C11 O7 1.350(7) . ?
C11 C12 1.3900 . ?
C12 C15 1.3900 . ?
C12 C13 1.474(9) . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C29 1.3900 . ?
C16 C13 1.552(9) 3 ?
C29 O6 1.373(8) . ?
C13 C14 1.504(10) . ?
C13 C16 1.552(13) 4 ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C17 O2 1.240(10) . ?
C17 O1 1.270(9) . ?
C17 C18 1.446(11) . ?
C18 C19 1.343(8) . ?
C18 C20 1.390(11) . ?
C19 C18 1.343(8) 10 ?
C19 H19 0.9300 . ?
C20 C21 1.351(10) . ?
C20 H20 0.9300 . ?
C21 C20 1.351(10) 10 ?
C21 O3 1.452(17) . ?
C22 O4 1.252(11) . ?
C22 O5 1.262(11) . ?
C22 C23 1.467(14) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 O8 1.402(13) . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
C27 C28 1.3900 . ?
C27 C30 1.4708(10) . ?
C28 H28 0.9300 . ?
C30 O9 1.235(11) . ?
C30 O10 1.391(13) . ?
C31 C32 1.4994(10) . ?
C31 O7 1.5002(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 O6 1.471(17) 4 ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
N2 N3 1.370(8) . ?
O6 C32 1.471(17) 3 ?
O9 Co2 1.809(10) 3 ?
O10 Co1 1.944(11) 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
O10 Co1 O2 96.1(3) 4 . ?
O10 Co1 N1 92.4(3) 4 . ?
O2 Co1 N1 92.2(2) . . ?
O10 Co1 N2 90.8(2) 4 . ?
O2 Co1 N2 167.0(2) . . ?
N1 Co1 N2 76.5(2) . . ?
O10 Co1 O5 158.9(4) 4 . ?
O2 Co1 O5 90.6(2) . . ?
N1 Co1 O5 107.3(3) . . ?
N2 Co1 O5 86.8(2) . . ?
O10 Co1 O4 101.9(4) 4 . ?
O2 Co1 O4 90.1(2) . . ?
N1 Co1 O4 165.1(3) . . ?
N2 Co1 O4 99.2(2) . . ?
O5 Co1 O4 58.0(3) . . ?
O9 Co2 O6W 161.3(7) 4 . ?
O9 Co2 O1 95.9(3) 4 . ?
O6W Co2 O1 88.1(5) . . ?
O9 Co2 O4 98.9(3) 4 . ?
O6W Co2 O4 99.1(6) . . ?
O1 Co2 O4 93.5(2) . . ?
O9 Co2 O5W 92.8(7) 4 . ?
O6W Co2 O5W 69.5(8) . . ?
O1 Co2 O5W 82.7(4) . . ?
O4 Co2 O5W 168.0(6) . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 123.8(5) . . ?
C6 C5 N1 116.2(5) . . ?
C4 C5 N1 120.0 . . ?
C5 N1 C1 120.0 . . ?
C5 N1 Co1 114.9(3) . . ?
C1 N1 Co1 125.1(3) . . ?
N2 C6 C5 118.1(6) . . ?
N2 C6 C7 108.4(6) . . ?
C5 C6 C7 133.5(7) . . ?
C8 C7 C6 108.2(7) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
C7 C8 N3 109.2(6) . . ?
C7 C8 H8 125.4 . . ?
N3 C8 H8 125.4 . . ?
N3 C9 C10 111.6(6) . . ?
N3 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N3 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C29 120.0 . . ?
C11 C10 C9 118.7(6) . . ?
C29 C10 C9 121.2(6) . . ?
O7 C11 C12 119.9(5) . . ?
O7 C11 C10 120.1(5) . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C15 120.0 . . ?
C11 C12 C13 120.6(4) . . ?
C15 C12 C13 119.4(4) . . ?
C16 C15 C12 120.0 . . ?
C16 C15 H15 120.0 . . ?
C12 C15 H15 120.0 . . ?
C15 C16 C29 120.0 . . ?
C15 C16 C13 121.6(4) . 3 ?
C29 C16 C13 118.3(4) . 3 ?
O6 C29 C16 121.1(5) . . ?
O6 C29 C10 118.5(5) . . ?
C16 C29 C10 120.0 . . ?
C12 C13 C14 115.6(6) . . ?
C12 C13 C16 112.8(8) . 4 ?
C14 C13 C16 110.7(7) . 4 ?
C12 C13 H13 105.6 . . ?
C14 C13 H13 105.6 . . ?
C16 C13 H13 105.6 4 . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C17 O1 122.3(8) . . ?
O2 C17 C18 120.6(8) . . ?
O1 C17 C18 117.1(8) . . ?
C19 C18 C20 117.5(7) . . ?
C19 C18 C17 124.7(7) . . ?
C20 C18 C17 117.7(7) . . ?
C18 C19 C18 123.9(9) . 10 ?
C18 C19 H19 118.0 . . ?
C18 C19 H19 118.0 10 . ?
C21 C20 C18 119.8(8) . . ?
C21 C20 H20 120.1 . . ?
C18 C20 H20 120.1 . . ?
C20 C21 C20 120.8(12) 10 . ?
C20 C21 O3 119.6(6) 10 . ?
C20 C21 O3 119.6(6) . . ?
O4 C22 O5 120.3(12) . . ?
O4 C22 C23 119.0(10) . . ?
O5 C22 C23 120.6(11) . . ?
C24 C23 C28 120.0 . . ?
C24 C23 C22 119.3(8) . . ?
C28 C23 C22 120.5(8) . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 O8 126.6(9) . . ?
C24 C25 O8 113.2(9) . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 C30 117.2(8) . . ?
C26 C27 C30 122.7(8) . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
O9 C30 O10 119.3(7) . . ?
O9 C30 C27 130.0(10) . . ?
O10 C30 C27 110.1(9) . . ?
C32 C31 O7 93.8(10) . . ?
C32 C31 H31A 113.0 . . ?
O7 C31 H31A 113.0 . . ?
C32 C31 H31B 113.0 . . ?
O7 C31 H31B 113.0 . . ?
H31A C31 H31B 110.4 . . ?
O6 C32 C31 127.7(13) 4 . ?
O6 C32 H32A 105.4 4 . ?
C31 C32 H32A 105.4 . . ?
O6 C32 H32B 105.4 4 . ?
C31 C32 H32B 105.4 . . ?
H32A C32 H32B 106.0 . . ?
C6 N2 N3 105.4(5) . . ?
C6 N2 Co1 114.3(4) . . ?
N3 N2 Co1 140.2(5) . . ?
N2 N3 C8 108.7(6) . . ?
N2 N3 C9 116.9(6) . . ?
C8 N3 C9 134.4(7) . . ?
C17 O1 Co2 137.4(6) . . ?
C17 O2 Co1 135.0(6) . . ?
C22 O4 Co2 150.8(5) . . ?
C22 O4 Co1 86.7(7) . . ?
Co2 O4 Co1 102.9(3) . . ?
C22 O5 Co1 95.0(7) . . ?
C29 O6 C32 113.5(12) . 3 ?
C11 O7 C31 97.1(9) . . ?
C30 O9 Co2 143.1(7) . 3 ?
C30 O10 Co1 131.1(6) . 3 ?

_refine_diff_density_max         1.126
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.116

_shelxl_version_number           2013-4



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 -0.025 -0.023 13529 3775 ' '
_platon_squeeze_details          
;
;

#=========================END
